Dataset Viewer
SMILES
stringlengths 20
91
| Deep SMILES
stringlengths 18
95
| SELFIES
stringlengths 75
292
| SAFE
stringlengths 25
109
| Albuterol_Similarity
float64 0.08
0.64
| Amlodipine_MPO
float64 0
0.57
| Celecoxib_Rediscovery
float64 0
0.38
| Deco Hop
float64 0.25
0.61
| DRD2
float64 0
1
| Fexofenadine_MPO
float64 0
0.7
| GSK3B
float64 0
0.84
| Isomers_C7H8N2O2
float64 0
0.67
| Isomers_C9H10N2O2PF2Cl
float64 0
0.87
| JNK3
float64 0
0.43
| Median 1
float64 0
0.23
| Median 2
float64 0.02
0.21
| Mestranol_Similarity
float64 0.03
0.51
| Osimertinib_MPO
float64 0
0.8
| Perindopril_MPO
float64 0
0.48
| Ranolazine_MPO
float64 0
0.15
| Scaffold Hop
float64 0.33
0.51
| Sitagliptin_MPO
float64 0
0.44
| Thiothixene_Rediscovery
float64 0.02
0.4
| Troglitazone_Rediscovery
float64 0.03
0.28
| Valsartan_SMARTS
float64 0
0
| Zaleplon_MPO
float64 0
0.54
| docking_parp1
float64 -11.6
10k
| docking_fa7
float64 -9.7
10k
| docking_5ht1b
float64 -11.4
10k
| docking_jak2
float64 -11
10k
| docking_braf
float64 -11.2
10k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]1CCCC[C@H]1c1noc(-c2cn3c(n2)COCC3)n1
|
CC[C@@H]CCCC[C@H]6cnoc-ccncn5)COCC6))))))))n5
|
[C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][O][C][Branch1][S][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring1][=C]
|
c15cn2c(n1)COCC2.[C@@H]14CCCC[C@H]16.c16noc5n1.CC4
| 0.194444 | 0.095698 | 0.0625 | 0.524572 | 0.010607 | 0.193227 | 0.05 | 0 | 0 | 0 | 0.086514 | 0.08547 | 0.214634 | 0.092272 | 0.377964 | 0.070912 | 0.370465 | 0.001392 | 0.094891 | 0.078571 | 0 | 0.047212 | -9 | -6.9 | -8.8 | -8.6 | -8.7 |
CCCc1occc1C(=O)N1CC[C@H](NCC2CC(F)(F)C2)[C@H]1C
|
CCCcoccc5C=O)NCC[C@H]NCCCCF)F)C4))))))[C@H]5C
|
[C][C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C@H1][Ring1][=N][C]
|
N13CC[C@H]5[C@H]1C.c17occc16.C18CC(F)(F)C1.CCC7.C36=O.N45.C48
| 0.258065 | 0.342327 | 0.07874 | 0.512174 | 0.039699 | 0.020576 | 0 | 0 | 0 | 0 | 0.117647 | 0.09715 | 0.253365 | 0.007455 | 0.152099 | 0.061762 | 0.35173 | 0 | 0.118519 | 0.109489 | 0 | 0.001901 | -7.7 | -6.7 | -8.3 | -7.8 | -7.9 |
C[S@+]([O-])c1ccc(NCc2cccn2C2CC2)cc1
|
C[S@+][O-])ccccNCccccn5CCC3))))))))))cc6
|
[C][S@+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][S]
|
C[S@+]([O-])c1ccc4cc1.c15cccn16.C16CC1.N34.C35
| 0.316667 | 0.331918 | 0.157407 | 0.517622 | 0.01448 | 0.009146 | 0.03 | 0 | 0.000261 | 0 | 0.077922 | 0.0999 | 0.173913 | 0.004449 | 0.278543 | 0.03732 | 0.359962 | 0.000004 | 0.168067 | 0.129032 | 0 | 0.129266 | -7 | -5.6 | -7 | -7 | -7.8 |
CO[C@@H](C)C(=O)NC1CN(C(=O)c2cnn3c2CCC3)C1
|
CO[C@@H]C)C=O)NCCNC=O)ccnnc5CCC5)))))))))C4
|
[C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][=C]
|
c18cnn2c1CCC2.[C@H]6(C)C4=O.C17CN5C1.C58=O.CO6.N47
| 0.175824 | 0.340151 | 0.066116 | 0.521468 | 0.003717 | 0.342983 | 0.02 | 0 | 0.00001 | 0 | 0.101266 | 0.081032 | 0.151815 | 0.337354 | 0.157582 | 0.000824 | 0.365775 | 0 | 0.108527 | 0.090909 | 0 | 0.05435 | -7.6 | -6 | -7.5 | -6.7 | -7.8 |
CCO[C@@H]1C[C@@H]1C(=O)N1CCC(NCC(=O)NC(C)C)CC1
|
CCO[C@@H]C[C@@H]3C=O)NCCCNCC=O)NCC)C))))))CC6
|
[C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=C]
|
N12CCC8CC1.[C@@H]15C[C@@H]19.C6C3=O.C29=O.C7(C)C.CC4.O45.N68.N37
| 0.18638 | 0.128469 | 0.03125 | 0.508153 | 0.001253 | 0.268533 | 0.03 | 0 | 0 | 0.02 | 0.149071 | 0.071504 | 0.180905 | 0.21341 | 0.009719 | 0.002697 | 0.345653 | 0.000003 | 0.106061 | 0.080882 | 0 | 0.000034 | -6.6 | -5.4 | -7.3 | -6.5 | -6.6 |
CNC(=O)[C@@H]1CCC[C@@H]1NC[C@H](O)CN(C)C(C)C
|
CNC=O)[C@@H]CCC[C@@H]5NC[C@H]O)CNC)CC)C
|
[C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][Branch1][C][C][C]
|
[C@@H]17CCC[C@@H]16.C3[C@H](O)C4.C27=O.N45C.C5(C)C.CN2.N36
| 0.227642 | 0.005037 | 0.016667 | 0.508101 | 0.002537 | 0.156855 | 0.02 | 0 | 0 | 0 | 0.163977 | 0.050554 | 0.185286 | 0.134968 | 0.008352 | 0.00129 | 0.345574 | 0 | 0.088 | 0.087302 | 0 | 0.000029 | -6.1 | -5 | -6.3 | -6.1 | -5.9 |
Cc1cccc(S(=O)(=O)NCCn2cnnc2)c1-c1nn[nH]n1
|
CcccccS=O)=O)NCCncnnc5)))))))))c6-cnn[nH]n5
|
[C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][P][C][N][=N][NH1][N][=Ring1][Branch1]
|
Cc1cccc(S4(=O)=O)c16.n15cnnc1.c16nn[nH]n1.C3C5.N34
| 0.224561 | 0.379473 | 0.17094 | 0.561037 | 0.002086 | 0.440297 | 0.1 | 0 | 0.003183 | 0 | 0.018625 | 0.107968 | 0.097701 | 0.689255 | 0.085366 | 0.000777 | 0.425566 | 0 | 0.170543 | 0.125926 | 0 | 0.005316 | -7.4 | -6.8 | -7.9 | -8.2 | -7.2 |
CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc3[nH]nc(O)c3c2)C1
|
CCCCNC=O)[C@H]CCCNC=O)cccc[nH]ncO)c5c9))))))))))C6
|
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C]
|
c18ccc2[nH]nc(O)c2c1.[C@H]17CCCN5C1.CCCC6.C47=O.C58=O.N46
| 0.294737 | 0.417855 | 0.11811 | 0.526127 | 0.001184 | 0.632369 | 0.06 | 0 | 0 | 0 | 0.080902 | 0.130177 | 0.211921 | 0.601994 | 0.428174 | 0.032029 | 0.372813 | 0.004732 | 0.155556 | 0.145985 | 0 | 0.013034 | -9.9 | -7.2 | -9.2 | -9.2 | -8.5 |
CC/C=C/Cn1nnnc1N1CCN(C(=O)COC)CC1
|
CC/C=C/Cnnnnc5NCCNC=O)COC))))CC6
|
[C][C][/C][=C][/C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O]
|
N14CCN2CC1.n16nnnc14.C2(=O)C3.CCC=5.C=5C6.O3C
| 0.125 | 0.113983 | 0.039683 | 0.516549 | 0.002813 | 0.359282 | 0.01 | 0 | 0 | 0 | 0.071283 | 0.077615 | 0.160401 | 0.330288 | 0.132289 | 0.001052 | 0.35834 | 0 | 0.132813 | 0.065693 | 0 | 0.008923 | -7.2 | -6 | -7.2 | -7.3 | -6.7 |
CCc1cc(CNc2nc(C(F)(F)F)ccc2C(C)=O)on1
|
CCcccCNcncCF)F)F))ccc6CC)=O))))))))))on5
|
[C][C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=O][O][N][=Ring2][Ring1][Ring2]
|
c14nc8ccc15.c16cc7on1.C8(F)(F)F.C5(C)=O.CC6.C37.N34
| 0.333333 | 0.143076 | 0.224299 | 0.565487 | 0.001061 | 0.20954 | 0 | 0 | 0.016939 | 0 | 0.032891 | 0.100201 | 0.145736 | 0.090742 | 0.271607 | 0.063948 | 0.432292 | 0.000293 | 0.124031 | 0.123077 | 0 | 0.060059 | -8.5 | -7.2 | -7.6 | -8.1 | -8.7 |
CCc1cccc(C(=O)N2C[C@H](C)OC[C@H]2c2ccccc2)n1
|
CCcccccC=O)NC[C@H]C)OC[C@H]6cccccc6)))))))))))))n6
|
[C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C][C@H1][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1]
|
N13C[C@H](C)OC[C@H]16.c15cccc4n1.c16ccccc1.C34=O.CC5
| 0.29304 | 0.414887 | 0.161017 | 0.508996 | 0.000182 | 0.013802 | 0 | 0 | 0 | 0 | 0.079545 | 0.130631 | 0.272436 | 0.006376 | 0.309839 | 0.046287 | 0.346927 | 0.000002 | 0.198413 | 0.142857 | 0 | 0.105675 | -8.8 | -6.6 | -8.5 | -8.2 | -8.8 |
O=C(NC[C@H]1CCCN1C(=O)[C@H]1CCCNC1=O)c1cccnn1
|
O=CNC[C@H]CCCN5C=O)[C@H]CCCNC6=O)))))))))))))))ccccnn6
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][N][=N][Ring1][=Branch1]
|
[C@H]16CCCNC1=O.[C@H]17CCCN13.c15cccnn1.O=C25.C36=O.N24.C47
| 0.171617 | 0.350823 | 0.076923 | 0.518033 | 0.001123 | 0.567008 | 0.02 | 0 | 0 | 0 | 0.08269 | 0.102156 | 0.161527 | 0.677871 | 0.15454 | 0.000863 | 0.360584 | 0 | 0.115942 | 0.107143 | 0 | 0.064859 | -8.7 | -7.5 | -8.7 | -7.9 | -8.6 |
O=C(Cn1nccn1)N1CCN(C(=O)c2csnn2)CC1
|
O=CCnnccn5))))))NCCNC=O)ccsnn5))))))CC6
|
[O][=C][Branch1][=Branch2][C][N][N][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][Ring1][=N]
|
N13CCN4CC1.n16nccn1.c15csnn1.O=C3C6.C45=O
| 0.18638 | 0.294303 | 0.064516 | 0.524539 | 0.003776 | 0.486247 | 0.05 | 0.000005 | 0.029729 | 0 | 0.045038 | 0.087003 | 0.113269 | 0.663825 | 0.316228 | 0.000241 | 0.370415 | 0 | 0.140625 | 0.072993 | 0 | 0.001513 | -7.1 | -6.5 | -7.3 | -6.3 | -6.3 |
CN1CCN(C(=O)C(=O)NCC2(N(C)C)CCC2)[C@@H](CN)C1
|
CNCCNC=O)C=O)NCCNC)C))CCC4))))))))[C@@H]CN))C6
|
[C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][N][C][Ring2][Ring1][Branch1]
|
CN1CCN3[C@@H]7C1.C3(=O)C4=O.C168CCC1.N6(C)C.N45.C58.C7N
| 0.126316 | 0.124621 | 0.04 | 0.511472 | 0.004091 | 0.431755 | 0.01 | 0 | 0 | 0.02 | 0.105259 | 0.079865 | 0.145736 | 0.43557 | 0.00781 | 0.0001 | 0.350668 | 0 | 0.170732 | 0.090226 | 0 | 0.000021 | -6.7 | -5.6 | -4.5 | -6.5 | -5.6 |
C[C@@]1(NC(=O)c2nnc(O)nc2O)CCO[C@@H]1C1CC1
|
C[C@@]NC=O)cnncO)nc6O)))))))))CCO[C@@H]5CCC3
|
[C][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][C][O][C@@H1][Ring1][S][C][C][C][Ring1][Ring1]
|
c15nnc(O)nc1O.C[C@@]14CCO[C@@H]16.C35=O.C16CC1.N34
| 0.217054 | 0.254 | 0.05 | 0.532957 | 0.001773 | 0.481898 | 0.01 | 0 | 0.007061 | 0 | 0.13447 | 0.068187 | 0.175258 | 0.660408 | 0.135235 | 0.00113 | 0.383135 | 0 | 0.068702 | 0.110236 | 0 | 0.013318 | -7.7 | -7.5 | -7.9 | -7.5 | -8.2 |
CC(C)(C)OC(=O)N1CC[C@@H](N2C[C@@H](F)[C@H](F)C2)CC1(C)C
|
CCC)C)OC=O)NCC[C@@H]NC[C@@H]F)[C@H]F)C5)))))CC6C)C
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][C][F][C][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][C][C]
|
N14CC[C@@H]6CC1(C)C.N16C[C@@H](F)[C@H](F)C1.CC5(C)C.C34=O.O35
| 0.143369 | 0.092331 | 0.04878 | 0.505276 | 0.010049 | 0.001932 | 0.02 | 0 | 0 | 0 | 0.14415 | 0.064004 | 0.143302 | 0.001199 | 0.007136 | 0.025576 | 0.341305 | 0 | 0.083333 | 0.082707 | 0 | 0.000118 | -7.9 | -6 | -7.5 | -7.6 | -7.8 |
COCc1noc(CN2CCN(CCCS(N)(=O)=O)CC2)n1
|
COCcnocCNCCNCCCSN)=O)=O)))))CC6)))))))n5
|
[C][O][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1]
|
N14CCN5CC1.C5CCS(N)(=O)=O.c16noc7n1.CO3.C36.C47
| 0.137457 | 0.118166 | 0.099174 | 0.522674 | 0.010392 | 0.476181 | 0.06 | 0 | 0 | 0.01 | 0.056969 | 0.09759 | 0.123577 | 0.701964 | 0.115852 | 0.000209 | 0.367596 | 0 | 0.204918 | 0.080292 | 0 | 0.00203 | -6.5 | -5.7 | -7.1 | -6 | -6.7 |
CC(=O)N1CCO[C@@H](C(=O)NC[C@H]2C[C@@H](NCC3CC3)C2)C1
|
CC=O)NCCO[C@@H]C=O)NC[C@H]C[C@@H]NCCCC3)))))C4)))))))C6
|
[C][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
|
N14CCO[C@@H]9C1.[C@H]1%10C[C@@H]8C1.CC4=O.C59=O.C1%11CC1.N56.C6%10.N78.C7%11
| 0.154386 | 0.279508 | 0.03125 | 0.511197 | 0.001056 | 0.254893 | 0 | 0 | 0 | 0 | 0.102675 | 0.05909 | 0.154733 | 0.21341 | 0.008191 | 0.001345 | 0.350254 | 0 | 0.081481 | 0.065217 | 0 | 0.000445 | -7.6 | -5.2 | -8.4 | -6.9 | -7.4 |
COCCC(=O)N[C@@H](C)CCCCN[C@@H](C)c1csnn1
|
COCCC=O)N[C@@H]C)CCCCN[C@@H]C)ccsnn5
|
[C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][N][C@@H1][Branch1][C][C][C][=C][S][N][=N][Ring1][Branch1]
|
[C@H]4(C)CCCC5.C3CC2=O.c17csnn1.[C@@H]67C.CO3.N24.N56
| 0.242424 | 0.006449 | 0.04 | 0.518477 | 0.002031 | 0.320996 | 0.02 | 0 | 0 | 0.01 | 0.066392 | 0.039145 | 0.204852 | 0.305982 | 0.132862 | 0.020626 | 0.361254 | 0.02668 | 0.066667 | 0.074074 | 0 | 0.000897 | -5.9 | -4.9 | -6.4 | -6 | -6.5 |
CC(=O)N(C)c1cccc(NC(=O)[C@H]2CCNC2)c1
|
CC=O)NC)cccccNC=O)[C@H]CCNC5)))))))c6
|
[C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=C][Ring1][=C]
|
c15cccc6c1.[C@H]17CCNC1.CC3=O.N35C.C47=O.N46
| 0.408889 | 0.152202 | 0.107143 | 0.523349 | 0.001814 | 0.145137 | 0.04 | 0 | 0.000129 | 0.01 | 0.10727 | 0.106085 | 0.192552 | 0.113054 | 0.131242 | 0.006975 | 0.368616 | 0.008893 | 0.159664 | 0.130081 | 0 | 0.09753 | -7.3 | -6.7 | -7.9 | -8 | -8.4 |
CC(=O)N[C@@H](CCO)C(=O)N1CCN(CCC#N)CC1
|
CC=O)N[C@@H]CCO)))C=O)NCCNCCC#N))))CC6
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2]
|
[C@H]4(CCO)C3=O.N13CCN5CC1.C5CC#N.CC2=O.N24
| 0.148148 | 0.005522 | 0.032787 | 0.510256 | 0.005272 | 0.512717 | 0.01 | 0 | 0.000001 | 0 | 0.069775 | 0.068573 | 0.174978 | 0.632942 | 0.008191 | 0.00019 | 0.348831 | 0 | 0.166667 | 0.06015 | 0 | 0.01276 | -6.3 | -5 | -4.4 | -6.4 | -6.1 |
CCc1nc(C(=O)N2C[C@H](NC(=O)Cn3cnnc3O)C[C@@H]2C)co1
|
CCcncC=O)NC[C@H]NC=O)Cncnnc5O)))))))))C[C@@H]5C)))))))co5
|
[C][C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][O][C][C@@H1][Ring1][#C][C][=C][O][Ring2][Ring1][#Branch1]
|
N14C[C@H]6C[C@@H]1C.c19nc7co1.n18cnnc1O.C5(=O)C8.C47=O.CC9.N56
| 0.263889 | 0.36162 | 0.076336 | 0.529599 | 0.002647 | 0.505768 | 0.02 | 0 | 0 | 0 | 0.087228 | 0.09327 | 0.184211 | 0.699727 | 0.394636 | 0.001202 | 0.378061 | 0 | 0.107143 | 0.122302 | 0 | 0.043295 | -8 | -7 | -8.5 | -7.2 | -8.4 |
Cc1nnc([C@H](C)N2CC[C@H](NC(=O)C3CC=CC3)C2)o1
|
Ccnnc[C@H]C)NCC[C@H]NC=O)CCC=CC5)))))))C5))))))o5
|
[C][C][=N][N][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=N][O][Ring2][Ring1][Ring2]
|
Cc1nnc8o1.N15CC[C@H]6C1.C17CC=CC1.[C@@H]58C.C47=O.N46
| 0.172043 | 0.295468 | 0.07377 | 0.518722 | 0.017216 | 0.277219 | 0 | 0 | 0 | 0 | 0.119334 | 0.081189 | 0.173768 | 0.231782 | 0.142062 | 0.012856 | 0.361624 | 0.060279 | 0.098485 | 0.089552 | 0 | 0.037959 | -7.7 | -6.3 | -8.2 | -7.4 | -8.6 |
O=C(NC[C@H]1C[C@H]2CC[C@@H](C1)N2C/C=C\Cl)c1ccc[nH]1
|
O=CNC[C@H]C[C@H]CC[C@@H]C7)N5C/C=C\Cl)))))))))))))cccc[nH]5
|
[O][=C][Branch2][Ring1][Branch1][N][C][C@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][/C][=C][\Cl][C][=C][C][=C][NH1][Ring1][Branch1]
|
[C@H]17C[C@H]2CC[C@@H](C1)N25.c16ccc[nH]1.C5/C=C\Cl.O=C36.N34.C47
| 0.18638 | 0.336011 | 0.056 | 0.51069 | 0.2289 | 0.031474 | 0.03 | 0 | 0 | 0.02 | 0.096803 | 0.080465 | 0.230971 | 0.015909 | 0.141443 | 0.034027 | 0.349487 | 0.000416 | 0.114504 | 0.088889 | 0 | 0.051123 | -7.6 | -7.1 | -7.7 | -7.6 | -7.3 |
CCN(CC)C[C@@H](O)CN1C[C@@H](F)C[C@H]1C(=O)OC
|
CCNCC))C[C@@H]O)CNC[C@@H]F)C[C@H]5C=O)OC
|
[C][C][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][O][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
|
N16C[C@@H](F)C[C@H]17.C5[C@@H](O)C6.N345.C27=O.CC3.C4C.O2C
| 0.172549 | 0.006673 | 0.033898 | 0.505096 | 0.018634 | 0.049116 | 0.03 | 0 | 0 | 0 | 0.117041 | 0.058525 | 0.192552 | 0.039645 | 0.008352 | 0.001436 | 0.341034 | 0 | 0.079365 | 0.087302 | 0 | 0.001673 | -5.6 | -5 | -5.5 | -5.9 | -5.4 |
CCc1cc(C(=O)NC[C@@H]2CN(Cc3nnn(C)n3)CCCO2)no1
|
CCcccC=O)NC[C@@H]CNCcnnnC)n5))))))CCCO7))))))))))no5
|
[C][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][O][Ring1][=C][=N][O][Ring2][Ring1][#Branch1]
|
[C@@H]18CN6CCCO1.c19cc7no1.c1%10nnn(C)n1.C47=O.CC9.N45.C58.C6%10
| 0.196078 | 0.322031 | 0.075188 | 0.532948 | 0.011601 | 0.519991 | 0.02 | 0 | 0 | 0 | 0.073708 | 0.105118 | 0.18543 | 0.711901 | 0.367315 | 0.000938 | 0.383121 | 0 | 0.137681 | 0.089655 | 0 | 0.006033 | -8.4 | -6.8 | -8.2 | -7.7 | -7.8 |
Cc1nonc1CC(=O)N1CC[C@@H]1CNC(=O)[C@]12CCC[C@H]1OCC2
|
Ccnonc5CC=O)NCC[C@@H]4CNC=O)[C@]CCC[C@H]5OCC8
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][Branch2]
|
[C@]126CCC[C@H]1OCC2.Cc1nonc18.N13CC[C@@H]17.C8C3=O.C46=O.C57.N45
| 0.124611 | 0.113739 | 0.059259 | 0.522922 | 0.003534 | 0.54441 | 0.01 | 0 | 0 | 0 | 0.097226 | 0.076919 | 0.217748 | 0.661588 | 0.152628 | 0.003669 | 0.36797 | 0.000011 | 0.090278 | 0.097222 | 0 | 0.006938 | -8.8 | -7.5 | -8.6 | -7.8 | -7.9 |
O=C1N[C@H](C(=O)N2CCC[C@@]23CCOC3=O)CCO1
|
O=CN[C@H]C=O)NCCC[C@@]5CCOC5=O)))))))))))CCO6
|
[O][=C][N][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][C][C][O][C][Ring1][Branch1][=O][C][C][O][Ring2][Ring1][C]
|
N14CCC[C@@]12CCOC2=O.O=C1N[C@H]5CCO1.C45=O
| 0.101449 | 0.255031 | 0.041667 | 0.504184 | 0.000727 | 0.450341 | 0.03 | 0 | 0.008652 | 0.01 | 0.093708 | 0.087693 | 0.172043 | 0.461382 | 0.006505 | 0.000881 | 0.339655 | 0 | 0.077519 | 0.102362 | 0 | 0.007315 | -7.5 | -6.6 | -7.7 | -7.2 | -7.7 |
CCN(C(=O)C1CCOCC1)[C@H]1CCCN(CC(=O)N(C)C)CC1
|
CCNC=O)CCCOCC6)))))))[C@H]CCCNCC=O)NC)C))))CC7
|
[C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][=N]
|
[C@H]16CCCN5CC1.C17CCOCC1.C5C3=O.N246.C27=O.N3(C)C.CC4
| 0.130719 | 0.115889 | 0.029851 | 0.507397 | 0.004988 | 0.054457 | 0 | 0 | 0 | 0 | 0.109676 | 0.067479 | 0.188764 | 0.039355 | 0.008191 | 0.005452 | 0.344512 | 0.000001 | 0.134328 | 0.077465 | 0 | 0 | -7.2 | -6.1 | -7.6 | -7.3 | -7.8 |
CNC(=O)CN1C[C@@H](NC(=O)CC(=O)N(C)C)CC[C@H]1C
|
CNC=O)CNC[C@@H]NC=O)CC=O)NC)C))))))CC[C@H]6C
|
[C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C@H1][Ring1][#C][C]
|
N15C[C@@H]6CC[C@H]1C.C3(=O)CC4=O.C2(=O)C5.N4(C)C.CN2.N36
| 0.14652 | 0.005768 | 0.03252 | 0.510538 | 0.003063 | 0.421441 | 0 | 0 | 0 | 0 | 0.132677 | 0.064004 | 0.162521 | 0.422476 | 0.008613 | 0.000281 | 0.349258 | 0 | 0.110236 | 0.083969 | 0 | 0.000766 | -6.9 | -6.3 | -5.3 | -6.8 | -7 |
CC(=O)NCC1[C@@H]2CN(C(=O)C3CC(=O)NC(=O)C3)C[C@@H]12
|
CC=O)NCC[C@@H]CNC=O)CCC=O)NC=O)C6)))))))C[C@@H]65
|
[C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][C@@H1][Ring1][S][Ring1][#C]
|
C17CC(=O)NC(=O)C1.C18[C@@H]2CN5C[C@@H]12.CC4=O.C57=O.N46.C68
| 0.112281 | 0.326431 | 0.04878 | 0.506854 | 0.001821 | 0.463132 | 0.04 | 0 | 0.000048 | 0.01 | 0.10048 | 0.086525 | 0.145937 | 0.593695 | 0.007376 | 0.000149 | 0.343691 | 0 | 0.083333 | 0.099237 | 0 | 0.053291 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
CCn1cc(CC(=O)N(C)[C@@H]2CCN(Cc3n[nH]c(C)n3)C2)nn1
|
CCnccCC=O)NC)[C@@H]CCNCcn[nH]cC)n5))))))C5))))))))nn5
|
[C][C][N][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=N][Ring2][Ring1][=Branch1]
|
n17cc8nn1.[C@@H]16CCN5C1.c19n[nH]c(C)n1.C8C4=O.N46C.CC7.C59
| 0.173333 | 0.364434 | 0.069231 | 0.535771 | 0.013059 | 0.489104 | 0.14 | 0 | 0 | 0.01 | 0.101646 | 0.094752 | 0.163265 | 0.656561 | 0.360668 | 0.001324 | 0.387387 | 0 | 0.141791 | 0.107914 | 0 | 0.002042 | -7.8 | -6.6 | -7.7 | -7.1 | -6.8 |
Cc1ccc([N+](=O)[O-])c(C(=O)N(C)CC2CCNCC2)c1C
|
Ccccc[N+]=O)[O-]))cC=O)NC)CCCCNCC6)))))))))c6C
|
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C]
|
Cc1ccc([N+](=O)[O-])c5c1C.C16CCNCC1.C35=O.N34C.C46
| 0.353414 | 0.147619 | 0.10084 | 0.52599 | 0.002155 | 0.418824 | 0.01 | 0 | 0 | 0.01 | 0.119334 | 0.104094 | 0.194113 | 0.257971 | 0.132289 | 0.037454 | 0.372608 | 0.071007 | 0.16 | 0.168 | 0 | 0.030312 | -7.9 | -6 | -7.7 | -7.2 | -7.4 |
CO[C@@H]1[C@H]2C[C@H]3CN(C(=O)NC4CC5(CCC5)C4)[C@H]1[C@H]3C2
|
CO[C@@H][C@H]C[C@H]CNC=O)NCCCCCC4)))C4))))))[C@H]7[C@H]5C8
|
[C][O][C@@H1][C@H1][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C@H1][Ring1][P][C@H1][Ring1][#C][C][Ring2][Ring1][C]
|
[C@@H]18[C@H]2C[C@H]3CN6[C@H]1[C@H]3C2.C19CC2(CCC2)C1.C67=O.CO8.N79
| 0.09622 | 0.004267 | 0.023622 | 0.502122 | 0.002581 | 0.009159 | 0.05 | 0 | 0 | 0.01 | 0.1 | 0.045201 | 0.20487 | 0.0067 | 0.007343 | 0.016436 | 0.336541 | 0.000033 | 0.051095 | 0.058394 | 0 | 0.001773 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
Cn1ccc(C(=O)N2C[C@H](CNC(=O)CCn3cnnn3)[C@H](O)C2)n1
|
CncccC=O)NC[C@H]CNC=O)CCncnnn5))))))))))[C@H]O)C5))))))n5
|
[C][N][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C@H1][Branch1][C][O][C][Ring1][P][=N][Ring2][Ring1][Branch2]
|
N14C[C@@H](O)[C@@H]9C1.Cn1ccc7n1.C5(=O)CC8.n18cnnn1.C47=O.C69.N56
| 0.183007 | 0.348155 | 0.083969 | 0.528744 | 0.00278 | 0.50836 | 0.01 | 0 | 0 | 0.03 | 0.074501 | 0.094907 | 0.164827 | 0.6756 | 0.368782 | 0.000027 | 0.376768 | 0 | 0.114286 | 0.097902 | 0 | 0.013252 | -7.5 | -7 | -8.5 | -7.8 | -7.7 |
C[C@H](N[C@H]1C[C@H](NC(=O)Cc2ccc(C(N)=O)nc2)C1)C(N)=O
|
C[C@H]N[C@H]C[C@H]NC=O)CccccCN)=O))nc6)))))))))C4)))))CN)=O
|
[C][C@H1][Branch2][Ring1][S][N][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][Ring1][P][C][Branch1][C][N][=O]
|
c18ccc7nc1.C[C@H]4C(N)=O.[C@H]15C[C@H]6C1.C3(=O)C8.C7(N)=O.N45.N36
| 0.287879 | 0.137325 | 0.099174 | 0.526471 | 0.002675 | 0.517586 | 0.09 | 0 | 0 | 0.04 | 0.082484 | 0.084501 | 0.171521 | 0.701964 | 0.154768 | 0.000142 | 0.373333 | 0 | 0.097015 | 0.121212 | 0 | 0.05142 | -8.5 | -7 | -7.9 | -7.7 | -8.3 |
CCN(C(=O)c1cn(C)nn1)[C@H](C)CNC(=O)c1cnn(C(C)C)c1
|
CCNC=O)ccnC)nn5))))))[C@H]C)CNC=O)ccnnCC)C))c5
|
[C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2]
|
c17cn(C)nn1.c18cnn9c1.[C@@H]5(C)C6.N245.C27=O.C38=O.C9(C)C.CC4.N36
| 0.219931 | 0.134068 | 0.077519 | 0.537794 | 0.005107 | 0.455399 | 0.03 | 0 | 0 | 0.05 | 0.059861 | 0.081223 | 0.148148 | 0.675429 | 0.373288 | 0.005296 | 0.390444 | 0.000066 | 0.116788 | 0.092199 | 0 | 0.001732 | -7.7 | -5.9 | -5.6 | -7.1 | -7.3 |
CC(C)n1cc(NCc2n[nH]cc2Br)cn1
|
CCC)nccNCcn[nH]cc5Br))))))))cn5
|
[C][C][Branch1][C][C][N][C][=C][Branch1][O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][Br][C][=N][Ring1][=N]
|
n15cc4cn1.c16n[nH]cc1Br.CC5C.N34.C36
| 0.225108 | 0.109925 | 0.084112 | 0.52451 | 0.013227 | 0.072746 | 0.15 | 0.000147 | 0.091572 | 0.03 | 0.055334 | 0.072654 | 0.088632 | 0.054412 | 0.253417 | 0.026242 | 0.37037 | 0.005711 | 0.083333 | 0.082645 | 0 | 0.000627 | -6.6 | -5.9 | -6.7 | -6.4 | -7 |
CCN1CC[C@H](N2CC(NC(=O)c3ccncc3)C2)C1=O
|
CCNCC[C@H]NCCNC=O)cccncc6))))))))C4))))C5=O
|
[C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][C][=O]
|
N18CC[C@H]5C1=O.c17ccncc1.N15CC6C1.C47=O.CC8.N46
| 0.242424 | 0.365148 | 0.111111 | 0.513164 | 0.137228 | 0.215559 | 0.03 | 0 | 0.000005 | 0 | 0.099223 | 0.128844 | 0.210164 | 0.163455 | 0.13782 | 0.001387 | 0.353226 | 0.000001 | 0.152 | 0.124031 | 0 | 0.10863 | -8 | -6.8 | -7.8 | -7 | -7.6 |
CSC[C@@H](C)NC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1
|
CSC[C@@H]C)NC=O)NCC[C@H]OcccccCl)c6)))))))C5
|
[C][S][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N]
|
c16cccc(Cl)c1.N14CC[C@H]5C1.C8[C@H]7C.C34=O.CS8.N37.O56
| 0.260536 | 0.148248 | 0.101695 | 0.509367 | 0.000602 | 0.011006 | 0 | 0 | 0.000001 | 0.01 | 0.113924 | 0.103819 | 0.248889 | 0.005466 | 0.13782 | 0.045175 | 0.347488 | 0.000002 | 0.152 | 0.132813 | 0 | 0.078157 | -7.5 | -5.7 | -7.4 | -7 | -7.3 |
C[C@H](c1ccccc1)S(=O)(=O)N(C)CC[C@H]1CCCCN1C
|
C[C@H]cccccc6))))))S=O)=O)NC)CC[C@H]CCCCN6C
|
[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C]
|
[C@H]14CCCCN1C.C[C@H]5S3(=O)=O.c15ccccc1.N23C.C2C4
| 0.310078 | 0.146997 | 0.128205 | 0.511256 | 0.029789 | 0.0105 | 0.02 | 0 | 0 | 0.01 | 0.125 | 0.133198 | 0.223317 | 0.005678 | 0.150849 | 0.031308 | 0.350343 | 0.000001 | 0.269565 | 0.130769 | 0 | 0.000245 | -7.6 | -5.8 | -8 | -7.5 | -7.3 |
Cc1cccc([C@@H]2CCN(C(=O)NCC[C@H](C)N)C2)c1
|
Cccccc[C@@H]CCNC=O)NCC[C@H]C)N))))))C5)))))c6
|
[C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][Ring1][=N][=C][Ring2][Ring1][Ring1]
|
Cc1cccc6c1.[C@@H]16CCN3C1.C5C[C@H](C)N.C34=O.N45
| 0.371308 | 0.150186 | 0.133929 | 0.514861 | 0.031935 | 0.110456 | 0.04 | 0 | 0 | 0 | 0.118421 | 0.109764 | 0.251154 | 0.06647 | 0.144622 | 0.024953 | 0.355791 | 0.00563 | 0.165289 | 0.136 | 0 | 0.008462 | -8.1 | -5.8 | -8.4 | -7.7 | -8.2 |
CC(C)(C)C(=O)N1C[C@H](O)[C@H](NC(=O)Cc2ccc[nH]2)C1
|
CCC)C)C=O)NC[C@H]O)[C@H]NC=O)Ccccc[nH]5))))))))C5
|
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C]
|
N13C[C@@H]5[C@@H](O)C1.CC(C)(C)C3=O.c16ccc[nH]1.C4(=O)C6.N45
| 0.285714 | 0.144915 | 0.084746 | 0.511041 | 0.003906 | 0.511502 | 0.01 | 0 | 0 | 0.01 | 0.116169 | 0.090368 | 0.172901 | 0.50467 | 0.143969 | 0.002065 | 0.350017 | 0.000006 | 0.11811 | 0.125984 | 0 | 0.021803 | -7.4 | -6.1 | -7.5 | -6.7 | -6.8 |
C=CC[C@@H](C)NC(=O)N1CCC(CC(=O)N(C)C)CC1
|
C=CC[C@@H]C)NC=O)NCCCCC=O)NC)C))))CC6
|
[C][=C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N]
|
N13CCC6CC1.C=CC[C@H]5C.C6C4=O.C23=O.N4(C)C.N25
| 0.149813 | 0.005816 | 0.033058 | 0.505418 | 0.001743 | 0.049369 | 0 | 0 | 0 | 0.01 | 0.136312 | 0.064141 | 0.153578 | 0.034523 | 0.008465 | 0.012261 | 0.34152 | 0.000767 | 0.14876 | 0.076923 | 0 | 0.000518 | -6.8 | -5.7 | -7.1 | -6.6 | -7.4 |
CCOCC(=O)N[C@H]1CN(C(=O)CN2C(=O)CCC2=O)C[C@H]1C
|
CCOCC=O)N[C@H]CNC=O)CNC=O)CCC5=O))))))))C[C@H]5C
|
[C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C@H1][Ring1][#C][C]
|
[C@H]17CN4C[C@H]1C.N18C(=O)CCC1=O.C6C3=O.C4(=O)C8.CC5.O56.N37
| 0.121212 | 0.141306 | 0.046875 | 0.506824 | 0.001179 | 0.466807 | 0 | 0 | 0 | 0.01 | 0.101622 | 0.100995 | 0.156682 | 0.601475 | 0.008337 | 0.000278 | 0.343645 | 0 | 0.104478 | 0.11194 | 0 | 0.010087 | -7.2 | -6.5 | -7.3 | -6.7 | -6.4 |
C#CCN1CCC2(CC1)C[C@H]2NC(=O)c1cccc(C)c1Cl
|
C#CCNCCCCC6))C[C@H]3NC=O)cccccC)c6Cl
|
[C][#C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl]
|
N14CCC2(CC1)C[C@H]25.c16cccc(C)c1Cl.C#CC4.C36=O.N35
| 0.287879 | 0.385695 | 0.099174 | 0.522228 | 0.5 | 0.002408 | 0.01 | 0 | 0 | 0 | 0.079882 | 0.098668 | 0.268041 | 0.00147 | 0.121084 | 0.024456 | 0.366922 | 0.000001 | 0.15748 | 0.129771 | 0 | 0.144622 | -8.8 | -6.1 | -8.6 | -8.2 | -8.6 |
CC(C)CCC(=O)N[C@@H](C)C1CN(CC2CCOCC2)C1
|
CCC)CCC=O)N[C@@H]C)CCNCCCCOCC6)))))))C4
|
[C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O]
|
CC(C)CCC3=O.C17CCOCC1.C16CN5C1.[C@@H]46C.N34.C57
| 0.143369 | 0.104052 | 0.02381 | 0.509706 | 0.00473 | 0.009937 | 0 | 0 | 0 | 0 | 0.142374 | 0.060245 | 0.18799 | 0.007277 | 0.008757 | 0.016007 | 0.348 | 0.000001 | 0.091603 | 0.074627 | 0 | 0 | -7.3 | -5.5 | -6.5 | -6.6 | -7.3 |
O=C1C[C@@H](C(=O)NC[C@@H]2CCN2CC#Cc2ccc(F)cc2)CCN1
|
O=CC[C@@H]C=O)NC[C@@H]CCN4CC#CccccF)cc6))))))))))))))))CCN6
|
[O][=C][C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][Branch2]
|
C5C#Cc1ccc(F)cc1.O=C1C[C@@H]6CCN1.[C@@H]17CCN15.C36=O.N34.C47
| 0.242424 | 0.35887 | 0.117188 | 0.514019 | 0.064776 | 0.146015 | 0.04 | 0 | 0 | 0.03 | 0.085352 | 0.116551 | 0.201083 | 0.108711 | 0.135128 | 0.004845 | 0.354517 | 0.000688 | 0.154412 | 0.144928 | 0 | 0.06643 | -9.2 | -7.1 | -8.2 | -7.9 | -8.9 |
CC[C@H](SC)C(=O)N1CC([C@H](C)NC(=O)Cc2ccc(C)cc2)C1
|
CC[C@H]SC))C=O)NCC[C@H]C)NC=O)CccccC)cc6))))))))))C4
|
[C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P]
|
c18ccc(C)cc1.CC[C@H]6C3=O.N13CC7C1.C4(=O)C8.[C@@H]57C.S6C.N45
| 0.314607 | 0.157517 | 0.162393 | 0.513557 | 0.000263 | 0.036502 | 0.01 | 0 | 0 | 0 | 0.093023 | 0.104491 | 0.242131 | 0.020333 | 0.157205 | 0.031862 | 0.35382 | 0.000034 | 0.153846 | 0.198413 | 0 | 0.000192 | -7.9 | -5.7 | -8.3 | -7.7 | -8.1 |
CCCCO[C@H]1C[C@@H](NC(=O)N(CCC)CCO)C1(C)C
|
CCCCO[C@H]C[C@@H]NC=O)NCCC)))CCO))))))C4C)C
|
[C][C][C][C][O][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][O][C][Ring1][=C][Branch1][C][C][C]
|
[C@H]15C[C@@H]8C1(C)C.CCCC4.C23=O.N367.C6CC.C7CO.O45.N28
| 0.177778 | 0.006256 | 0.015873 | 0.505946 | 0.001065 | 0.133369 | 0.01 | 0 | 0 | 0.04 | 0.10949 | 0.047151 | 0.179357 | 0.0774 | 0.007647 | 0.029715 | 0.342318 | 0.000104 | 0.059701 | 0.1 | 0 | 0 | -6.1 | -5.2 | -6.1 | -6.2 | -5.9 |
CC(=O)Oc1cccc(O[C@@H](C)C(=O)OCCC(C)C)c1
|
CC=O)OcccccO[C@@H]C)C=O)OCCCC)C))))))))c6
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][Ring1][P]
|
c16cccc7c1.[C@H]4(C)C3=O.C5CC(C)C.CC2=O.O26.O47.O35
| 0.305221 | 0.008772 | 0.103448 | 0.514664 | 0.000228 | 0.147014 | 0 | 0 | 0 | 0.01 | 0.068041 | 0.089018 | 0.220472 | 0.072929 | 0.148815 | 0.05883 | 0.355492 | 0.001212 | 0.136 | 0.144 | 0 | 0.029393 | -6.1 | -5.2 | -6.6 | -6.6 | -7.6 |
CC(C)[C@H](O)CCNC(=O)C[C@H]1Sc2ccccc2NC1=O
|
CCC)[C@H]O)CCNC=O)C[C@H]Scccccc6NC%10=O
|
[C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O]
|
[C@H]15Sc2ccccc2NC1=O.CC(C)[C@H](O)CC4.C3(=O)C5.N34
| 0.310078 | 0.173036 | 0.1 | 0.518583 | 0.000157 | 0.46535 | 0 | 0 | 0 | 0 | 0.077615 | 0.105117 | 0.202322 | 0.371131 | 0.136627 | 0.026189 | 0.361414 | 0.116269 | 0.177419 | 0.204918 | 0 | 0.056335 | -7.5 | -6.8 | -7.6 | -7.2 | -7.1 |
C[C@]1(F)CCN(C(=O)c2cnccc2C(F)(F)F)C[C@@H]1F
|
C[C@]F)CCNC=O)ccnccc6CF)F)F)))))))))C[C@@H]6F
|
[C][C@][Branch1][C][F][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][Ring1][F]
|
C[C@]1(F)CCN3C[C@@H]1F.c14cnccc15.C5(F)(F)F.C34=O
| 0.25098 | 0.110464 | 0.165138 | 0.51672 | 0.005023 | 0.002276 | 0.04 | 0.000007 | 0.046046 | 0.04 | 0.091287 | 0.081029 | 0.189055 | 0.001523 | 0.101598 | 0.003452 | 0.358599 | 0.000001 | 0.101563 | 0.109375 | 0 | 0.013176 | -7.7 | -6 | -8.5 | -7.1 | -6.9 |
C[C@@H](c1ccccc1Cl)N(C(=O)COC[C@@H]1CCOC1)C1CC1
|
C[C@@H]cccccc6Cl)))))))NC=O)COC[C@@H]CCOC5)))))))))CCC3
|
[C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1]
|
c18ccccc1Cl.[C@@H]17CCOC1.C2(=O)C3.C[C@H]58.N256.C16CC1.O34.C47
| 0.278388 | 0.46225 | 0.079365 | 0.50889 | 0.002008 | 0.007592 | 0.01 | 0 | 0 | 0.02 | 0.105234 | 0.102835 | 0.251208 | 0.003049 | 0.143681 | 0.052024 | 0.346767 | 0 | 0.162791 | 0.126866 | 0 | 0.014722 | -7.9 | -5.9 | -7.7 | -7.9 | -7.4 |
Cn1nnc(CNC(=O)C(=O)NC2COC(C)(C)OC2)n1
|
CnnncCNC=O)C=O)NCCOCC)C)OC6)))))))))))n5
|
[C][N][N][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][=N][Ring2][Ring1][Ring2]
|
C16COC(C)(C)OC1.Cn1nnc7n1.C3(=O)C4=O.C57.N35.N46
| 0.143369 | 0.114906 | 0.057377 | 0.524452 | 0.002441 | 0.368403 | 0.05 | 0 | 0.000296 | 0.01 | 0.103543 | 0.073214 | 0.100081 | 0.665735 | 0.133444 | 0.000025 | 0.370284 | 0 | 0.083333 | 0.099237 | 0 | 0.005728 | -7.5 | -6.9 | -7.5 | -7.1 | -7.9 |
C[C@@H](NCC[C@H](O)C1CCCC1)c1ccc(-n2cnnn2)cc1
|
C[C@@H]NCC[C@H]O)CCCCC5)))))))))cccc-ncnnn5)))))cc6
|
[C][C@@H1][Branch1][#C][N][C][C][C@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O]
|
c16ccc7cc1.C4C[C@@H]5O.C15CCCC1.n17cnnn1.C[C@@H]36.N34
| 0.363636 | 0.301511 | 0.140496 | 0.535033 | 0.008595 | 0.448753 | 0.01 | 0 | 0 | 0 | 0.095632 | 0.096051 | 0.269395 | 0.269708 | 0.423659 | 0.034233 | 0.386272 | 0.037151 | 0.142857 | 0.125 | 0 | 0.005044 | -8.3 | -6.5 | -7.8 | -7.2 | -8.3 |
Cc1cc(NC(=O)N2CCOC[C@H]2C[C@H](C)O)c(=O)n(C)c1
|
CcccNC=O)NCCOC[C@H]6C[C@H]C)O)))))))))))c=O)nC)c6
|
[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][Branch1]
|
Cc1cc5c(=O)n(C)c1.N14CCOC[C@H]16.C6[C@H](C)O.C34=O.N35
| 0.257576 | 0.128995 | 0.10084 | 0.521373 | 0.000589 | 0.507112 | 0 | 0 | 0 | 0.01 | 0.126582 | 0.11294 | 0.223844 | 0.523916 | 0.142062 | 0.004438 | 0.36563 | 0.000244 | 0.150794 | 0.140625 | 0 | 0.016962 | -7.6 | -7.2 | -7.8 | -7.9 | -7 |
Cc1noc(C)c1CC(=O)N1CC[C@@H](CN(C)[C@@H]2CCCNC2=O)C1
|
CcnocC)c5CC=O)NCC[C@@H]CNC)[C@@H]CCCNC6=O)))))))))C5
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][#C]
|
Cc1noc(C)c17.[C@@H]15CCCNC1=O.N13CC[C@@H]6C1.C7C3=O.N45C.C46
| 0.169935 | 0.349482 | 0.076336 | 0.519171 | 0.017332 | 0.434579 | 0.05 | 0 | 0 | 0.02 | 0.118511 | 0.098832 | 0.182085 | 0.387837 | 0.149564 | 0.005837 | 0.362303 | 0.000106 | 0.139706 | 0.147059 | 0 | 0.00011 | -8.4 | -6.7 | -8.3 | -9 | -8.4 |
C#Cc1ccc(CN2CCC[C@H](c3ccnn3C)C2)cc1
|
C#CccccCNCCC[C@H]cccnn5C))))))C6)))))))cc6
|
[C][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1]
|
C#Cc1ccc5cc1.N14CCC[C@H]6C1.c16ccnn1C.C45
| 0.291188 | 0.308607 | 0.147826 | 0.525652 | 0.479992 | 0.000212 | 0.01 | 0 | 0 | 0.02 | 0.077615 | 0.1231 | 0.253298 | 0.000202 | 0.286299 | 0.011844 | 0.372096 | 0 | 0.196721 | 0.148438 | 0 | 0.145629 | -8 | -7.1 | -8.1 | -7.9 | -8.4 |
O=C(NCCCC(=O)N1CCC[C@@H](n2ccnn2)C1)C1CC1
|
O=CNCCCC=O)NCCC[C@@H]nccnn5)))))C6)))))))))))CCC3
|
[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][O][C][C][C][Ring1][Ring1]
|
N14CCC[C@@H]7C1.C5CCC4=O.n17ccnn1.O=C36.C16CC1.N35
| 0.121212 | 0.306186 | 0.046875 | 0.518025 | 0.001702 | 0.451214 | 0.01 | 0 | 0 | 0 | 0.075799 | 0.074741 | 0.156098 | 0.402663 | 0.15859 | 0.004197 | 0.360571 | 0.000573 | 0.096296 | 0.064286 | 0 | 0.014494 | -7.2 | -6 | -8.4 | -7.8 | -8 |
Cc1nnnn1/C(=C\c1ccccc1)C(=O)N[C@H]1CC(=O)N(C)C1=O
|
Ccnnnn5/C=C\cccccc6)))))))C=O)N[C@H]CC=O)NC)C5=O
|
[C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O]
|
Cc1nnnn1C=4C2=O.[C@H]13CC(=O)N(C)C1=O.C=4c1ccccc1.N23
| 0.263889 | 0.430678 | 0.137097 | 0.536225 | 0.000059 | 0.506751 | 0 | 0 | 0.000055 | 0 | 0.06084 | 0.141465 | 0.116634 | 0.735447 | 0.304997 | 0.000997 | 0.388073 | 0 | 0.183206 | 0.138686 | 0 | 0.153416 | -8.8 | -7 | -6.4 | -7.8 | -9.3 |
CCC[C@H](C)NC(=O)[C@@H](C)OC(=O)c1ccc(C)o1
|
CCC[C@H]C)NC=O)[C@@H]C)OC=O)ccccC)o5
|
[C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1]
|
c16ccc(C)o1.CCC[C@@H]5C.C3(=O)[C@H]4C.C26=O.N35.O24
| 0.266667 | 0.008114 | 0.089286 | 0.51079 | 0.000264 | 0.210163 | 0 | 0 | 0.000004 | 0 | 0.073521 | 0.081749 | 0.173913 | 0.155022 | 0.1629 | 0.035231 | 0.349638 | 0.042463 | 0.105691 | 0.141667 | 0 | 0.030276 | -6.5 | -5.9 | -7.1 | -6.7 | -6.9 |
CNC(=O)NCC(=O)NC[C@@]1(O)CCN(C(=O)[C@]2(F)CCOC2)C1
|
CNC=O)NCC=O)NC[C@@]O)CCNC=O)[C@]F)CCOC5))))))C5
|
[C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][Ring1][=C]
|
[C@]1%10(O)CCN6C1.[C@@]19(F)CCOC1.C7C5=O.C34=O.C69=O.CN3.N47.N58.C8%10
| 0.117647 | 0.09534 | 0.037879 | 0.509467 | 0.003334 | 0.500522 | 0.02 | 0 | 0 | 0.05 | 0.071474 | 0.053541 | 0.152809 | 0.610474 | 0.007573 | 0.000036 | 0.347639 | 0 | 0.078571 | 0.078014 | 0 | 0.004013 | -7.9 | -6.8 | -8.6 | -7.2 | -7.4 |
C[C@H](CNC(=O)Cc1n[nH]c2ccccc12)N(C)CCC(F)(F)F
|
C[C@H]CNC=O)Ccn[nH]cccccc96)))))))))))))NC)CCCF)F)F
|
[C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F]
|
c17n[nH]c2ccccc12.C6CC(F)(F)F.C[C@@H]4C5.C3(=O)C7.N46C.N35
| 0.241135 | 0.161057 | 0.161017 | 0.528843 | 0.025477 | 0.128686 | 0.12 | 0 | 0 | 0.01 | 0.043956 | 0.11023 | 0.182521 | 0.083869 | 0.295468 | 0.023794 | 0.376918 | 0.037853 | 0.152672 | 0.109489 | 0 | 0.084711 | -8.1 | -7 | -8.2 | -7.7 | -7.9 |
Cc1cnccc1N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
|
Cccnccc6NCCC[C@H]CNC=O)OCC)C)C))))))C6
|
[C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C]
|
Cc1cnccc16.N16CCC[C@H]7C1.C4(C)(C)C.C23=O.C57.N35.O24
| 0.254682 | 0.133225 | 0.1 | 0.517617 | 0.007486 | 0.06794 | 0.05 | 0 | 0 | 0.02 | 0.110432 | 0.094024 | 0.25106 | 0.030482 | 0.141443 | 0.059724 | 0.359955 | 0.000023 | 0.131783 | 0.130769 | 0 | 0.000945 | -7.4 | -6 | -5.6 | -7.4 | -7.6 |
COc1ccc(-c2cc(C(F)(F)F)ccc2O)nc1
|
COcccc-cccCF)F)F))ccc6O)))))))nc6
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][N][=C][Ring1][P]
|
c15cc4ccc1O.c13ccc5nc1.C4(F)(F)F.CO3
| 0.283333 | 0.128357 | 0.268041 | 0.537707 | 0.00342 | 0.011867 | 0.06 | 0.00136 | 0.269146 | 0.03 | 0.025316 | 0.101086 | 0.128808 | 0.005313 | 0.158114 | 0.032409 | 0.390313 | 0 | 0.151261 | 0.159664 | 0 | 0.00085 | -8.2 | -7.2 | -8.2 | -8.3 | -8.9 |
C[C@@H](c1nncn1C)N(C)C[C@H]1CCN(C(=O)C2(CN(C)C)CC2)C1
|
C[C@@H]cnncn5C))))))NC)C[C@H]CCNC=O)CCNC)C)))CC3))))C5
|
[C][C@@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C]
|
c18nncn1C.[C@H]19CCN3C1.C17%10CC1.C[C@H]48.N45C.C37=O.N6(C)C.C59.C6%10
| 0.12945 | 0.286513 | 0.045113 | 0.524531 | 0.042204 | 0.087358 | 0.03 | 0 | 0 | 0 | 0.127386 | 0.080769 | 0.183406 | 0.071011 | 0.141889 | 0.004329 | 0.370402 | 0.000002 | 0.141791 | 0.1 | 0 | 0 | -7.4 | -6.3 | -5.7 | -6.8 | -6.7 |
CC[C@@]1(COC)NC(=O)N(C[C@H]2CCN(S(C)(=O)=O)C2)C1=O
|
CC[C@@]COC)))NC=O)NC[C@H]CCNSC)=O)=O))C5))))))C5=O
|
[C][C][C@@][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=O]
|
[C@]167NC(=O)N5C1=O.[C@H]18CCN4C1.S4(C)(=O)=O.CC6.C37.O3C.C58
| 0.126316 | 0.129526 | 0.07438 | 0.510565 | 0.00055 | 0.452047 | 0.01 | 0 | 0 | 0 | 0.125656 | 0.115155 | 0.159624 | 0.615325 | 0.007104 | 0.000656 | 0.349298 | 0 | 0.142857 | 0.141732 | 0 | 0.003746 | -6.8 | -5.5 | -5 | -6.6 | -6.3 |
CC[C@H](C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1)N1CCCC1=O
|
CC[C@H]C=O)NCC[C@H]NC=O)OCC)C)C)))))C5))))))NCCCC5=O
|
[C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1][=O]
|
CC[C@@H]7C3=O.N13CC[C@H]6C1.N17CCCC1=O.C5(C)(C)C.C24=O.N46.O25
| 0.133333 | 0.121665 | 0.046154 | 0.506178 | 0.00169 | 0.418074 | 0 | 0 | 0 | 0 | 0.118459 | 0.08904 | 0.193939 | 0.328501 | 0.008692 | 0.013445 | 0.342668 | 0.001316 | 0.111111 | 0.10219 | 0 | 0.000023 | -7.3 | -6.1 | -7.4 | -7 | -6.3 |
CO[C@H](CN[C@](C)(C(=O)O)c1ccccc1)C1CCCCC1
|
CO[C@H]CN[C@]C)C=O)O))cccccc6)))))))))CCCCCC6
|
[C][O][C@H1][Branch2][Ring1][=Branch1][C][N][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
|
[C@]46(C)C(=O)O.c16ccccc1.C15CCCCC1.[C@H]25C3.CO2.N34
| 0.345098 | 0.150816 | 0.090164 | 0.509304 | 0.004489 | 0.13026 | 0.02 | 0 | 0 | 0 | 0.116405 | 0.096963 | 0.267335 | 0.04601 | 0.168218 | 0.073533 | 0.347392 | 0.00003 | 0.15748 | 0.121212 | 0 | 0.000821 | -6.7 | -6.8 | -7.8 | -7.3 | -7 |
CO[C@](C)(CNC(=O)N1CC(C)(C)[C@H]1c1cccnc1)C1CC1
|
CO[C@]C)CNC=O)NCCC)C)[C@H]4ccccnc6)))))))))))))CCC3
|
[C][O][C@][Branch1][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1]
|
N13CC(C)(C)[C@H]17.c17cccnc1.[C@]46(C)C5.C23=O.C16CC1.CO4.N25
| 0.284644 | 0.371768 | 0.089431 | 0.513884 | 0.004519 | 0.065826 | 0.02 | 0 | 0 | 0.02 | 0.141661 | 0.096733 | 0.221184 | 0.03233 | 0.140229 | 0.048916 | 0.354313 | 0.000054 | 0.121212 | 0.137405 | 0 | 0.000911 | -7.5 | -6.8 | -8 | -6.8 | -7.6 |
CC1=C(C(=O)Nc2cnc(C(=O)O)c(Cl)c2)CCC1
|
CC=CC=O)NccncC=O)O))cCl)c6))))))))CCC5
|
[C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C]
|
CC1=C(C3=O)CCC1.c14cnc5c(Cl)c1.C5(=O)O.N34
| 0.2249 | 0.148143 | 0.118182 | 0.514688 | 0.000804 | 0.426235 | 0.01 | 0.00003 | 0.097478 | 0.01 | 0.072548 | 0.090859 | 0.132635 | 0.260637 | 0.131843 | 0.064302 | 0.355529 | 0.011619 | 0.113821 | 0.121951 | 0 | 0.009363 | -7.8 | -6.6 | -7.8 | -7.9 | -8.5 |
Cc1nonc1CN1CCCO[C@H](CNC(=O)c2nccnc2N)C1
|
Ccnonc5CNCCCO[C@H]CNC=O)cnccnc6N))))))))))C7
|
[C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][C][C][O][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][Ring2][Ring1][C]
|
N14CCCO[C@H]7C1.c16nccnc1N.Cc1nonc18.C36=O.C48.C57.N35
| 0.18123 | 0.334575 | 0.091603 | 0.53016 | 0.014499 | 0.531329 | 0.13 | 0 | 0 | 0 | 0.062278 | 0.090763 | 0.153846 | 0.72598 | 0.329435 | 0.000948 | 0.378908 | 0 | 0.121429 | 0.104895 | 0 | 0.022958 | -9.3 | -7.3 | -9 | -7.8 | -8.5 |
N#CC1(NC(=O)[C@H]2C[C@@]23CCCOC3)Cc2ccccc2C1
|
N#CCNC=O)[C@H]C[C@@]3CCCOC6))))))))))Ccccccc6C9
|
[N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2]
|
N#CC15Cc2ccccc2C1.[C@H]16C[C@@]12CCCOC2.C46=O.N45
| 0.281481 | 0.131617 | 0.071429 | 0.507425 | 0.012763 | 0.153128 | 0 | 0 | 0 | 0.02 | 0.069393 | 0.083067 | 0.209847 | 0.105421 | 0.10957 | 0.019268 | 0.344554 | 0.06337 | 0.128788 | 0.111111 | 0 | 0.206682 | -8.9 | -7.2 | -8.7 | -7.7 | -8.7 |
Cc1nc(CNC[C@@H](O)CNC(=O)C2CC2)n[nH]1
|
CcncCNC[C@@H]O)CNC=O)CCC3))))))))))n[nH]5
|
[C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][NH1][Ring1][P]
|
Cc1nc8n[nH]1.C5[C@@H](O)C6.C37=O.C17CC1.C48.N45.N36
| 0.230453 | 0.118836 | 0.052174 | 0.523444 | 0.006418 | 0.430505 | 0.09 | 0 | 0.000405 | 0 | 0.104664 | 0.062757 | 0.125926 | 0.647638 | 0.138388 | 0.000213 | 0.36876 | 0 | 0.062992 | 0.096774 | 0 | 0.006519 | -6.1 | -6.3 | -6.4 | -5.7 | -6.1 |
CCC(=O)NCC(=O)N[C@H]1[C@@H]2CN(C(=O)c3coc(C)n3)C[C@@H]21
|
CCC=O)NCC=O)N[C@H][C@@H]CNC=O)ccocC)n5))))))C[C@@H]56
|
[C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring1][=C]
|
[C@@H]18[C@H]2CN6C[C@@H]12.c19coc(C)n1.CCC4=O.C7C5=O.C69=O.N47.N58
| 0.196491 | 0.357771 | 0.071429 | 0.516835 | 0.000509 | 0.476985 | 0 | 0 | 0.000002 | 0 | 0.081395 | 0.079179 | 0.165869 | 0.6756 | 0.157893 | 0.000758 | 0.358773 | 0 | 0.087591 | 0.102941 | 0 | 0.067974 | -7.7 | -6.6 | -5.8 | -7.7 | -8.1 |
Cc1ccc(CNc2ccc3nc(C(N)=O)ccc3c2)o1
|
CccccCNccccncCN)=O))ccc6c%10))))))))))))o5
|
[C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][Ring1][=Branch2][=C][Ring1][=N][O][Ring2][Ring1][Ring2]
|
c15ccc2nc6ccc2c1.Cc1ccc7o1.C6(N)=O.C47.N45
| 0.188406 | 0.401269 | 0.235849 | 0.541854 | 0.000663 | 0.46443 | 0.02 | 0 | 0.001785 | 0.01 | 0.01991 | 0.112499 | 0.113821 | 0.32238 | 0.080598 | 0.062018 | 0.396579 | 0.028941 | 0.169355 | 0.149606 | 0 | 0.176516 | -8.8 | -8.4 | -8.8 | -8.3 | -9.4 |
N#C[C@@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(N)=O
|
N#C[C@@H]NS=O)=O)cccccc6)CC=O)N5))))))))))CN)=O
|
[N][#C][C@@H1][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Branch1][C][N][=O]
|
S4(=O)(=O)c1ccc2c(c1)CC(=O)N2.N#C[C@@H]3C(N)=O.N34
| 0.316667 | 0.13722 | 0.168224 | 0.521118 | 0.000487 | 0.427729 | 0.07 | 0.002953 | 0.282063 | 0.04 | 0.035358 | 0.110929 | 0.101307 | 0.687866 | 0.096196 | 0.000133 | 0.365245 | 0 | 0.14876 | 0.12 | 0 | 0.000238 | -7.8 | -6.9 | -5.6 | -7.8 | -8.8 |
CCS(=O)(=O)CC(=O)NC[C@H]1CN(C(=O)c2ncc[nH]2)CCO1
|
CCS=O)=O)CC=O)NC[C@H]CNC=O)cncc[nH]5))))))CCO6
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][O][Ring1][=N]
|
CCS(=O)(=O)CC3=O.[C@H]17CN4CCO1.c16ncc[nH]1.C46=O.N35.C57
| 0.14966 | 0.131617 | 0.08871 | 0.266397 | 0.000739 | 0.498397 | 0.06 | 0 | 0.000004 | 0 | 0.068005 | 0.094964 | 0.168224 | 0.667294 | 0.144294 | 0.000139 | 0.358111 | 0 | 0.120301 | 0.094891 | 0 | 0.020357 | -7.4 | -5.8 | -6.5 | -6.3 | -7 |
CC(C)(N)CCC(=O)Nc1cccc(N2CCCC2)c1
|
CCC)N)CCC=O)NcccccNCCCC5)))))c6
|
[C][C][Branch1][C][C][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O]
|
CC(C)(N)CCC3=O.c14cccc5c1.N15CCCC1.N34
| 0.329218 | 0.140832 | 0.133929 | 0.520816 | 0.002027 | 0.105723 | 0.05 | 0 | 0 | 0 | 0.074893 | 0.109746 | 0.227027 | 0.059121 | 0.13463 | 0.043434 | 0.364788 | 0.001304 | 0.184874 | 0.11811 | 0 | 0.008462 | -7.3 | -6.8 | -8 | -7.5 | -8.2 |
Cc1ccc(OCC(=O)N2Cc3ccc(C(=O)O)cc3C2)cc1C
|
CccccOCC=O)NCccccC=O)O))cc6C9))))))))))))cc6C
|
[C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C]
|
N14Cc2ccc7cc2C1.Cc1ccc6cc1C.C5C4=O.C7(=O)O.O56
| 0.272401 | 0.435985 | 0.189655 | 0.521949 | 0.00399 | 0.241941 | 0 | 0 | 0 | 0 | 0.060523 | 0.132842 | 0.196621 | 0.117826 | 0.349215 | 0.06516 | 0.366501 | 0.005465 | 0.19685 | 0.224 | 0 | 0.233466 | -9.9 | -7.9 | -9.5 | -9.1 | -9.1 |
COC(=O)[C@@H]1C[C@@H](N2C[C@@H](N)C[C@H]2C(=O)OC)CCN1
|
COC=O)[C@@H]C[C@@H]NC[C@@H]N)C[C@H]5C=O)OC))))))))CCN6
|
[C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][P][N][C][C@@H1][Branch1][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Ring1][S]
|
[C@@H]16C[C@@H]5CCN1.N15C[C@@H](N)C[C@H]17.C36=O.C47=O.CO3.O4C
| 0.148148 | 0.131722 | 0.041322 | 0.506111 | 0.006448 | 0.45428 | 0.08 | 0 | 0 | 0.01 | 0.119268 | 0.061879 | 0.198953 | 0.621534 | 0.008191 | 0.000145 | 0.342567 | 0 | 0.068702 | 0.068182 | 0 | 0.004882 | -6.9 | -6.6 | -7.2 | -6.9 | -7.1 |
Cc1cocc1C(=O)NC[C@@H](C)N(C)C(=O)c1n[nH]c2c1CCCC2
|
Cccocc5C=O)NC[C@@H]C)NC)C=O)cn[nH]cc5CCCC6
|
[C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1]
|
c17n[nH]c2c1CCCC2.Cc1cocc18.C5[C@H]6C.C38=O.N46C.C47=O.N35
| 0.231293 | 0.385276 | 0.093023 | 0.534469 | 0.005754 | 0.502006 | 0.04 | 0 | 0 | 0 | 0.087912 | 0.095538 | 0.166308 | 0.537381 | 0.394636 | 0.030265 | 0.38542 | 0.017928 | 0.139706 | 0.147059 | 0 | 0.011799 | -8.8 | -7.7 | -8.6 | -7.3 | -8.6 |
C[C@H]1CN(C(=O)c2cc(Cl)cs2)CC[C@H]1NCCF
|
C[C@H]CNC=O)cccCl)cs5))))))CC[C@H]6NCCF
|
[C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][C][C@H1][Ring1][=C][N][C][C][F]
|
C[C@H]1CN3CC[C@H]15.c16cc(Cl)cs1.C36=O.C4CF.N45
| 0.260163 | 0.122626 | 0.078261 | 0.51315 | 0.011585 | 0.002004 | 0.02 | 0 | 0.001171 | 0.02 | 0.108108 | 0.083023 | 0.23796 | 0.001439 | 0.131242 | 0.022488 | 0.353205 | 0.000001 | 0.121951 | 0.094488 | 0 | 0.037348 | -6.4 | -5.4 | -7.1 | -7 | -6.4 |
CNC(=O)c1ccc(CN(C(=S)NC2CCC2)C2CC2)cc1
|
CNC=O)ccccCNC=S)NCCCC4))))))CCC3)))))cc6
|
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=S][N][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C]
|
c17ccc8cc1.N45C(=S)N6.C16CCC1.C37=O.C15CC1.CN3.C48
| 0.291188 | 0.349215 | 0.1 | 0.521404 | 0.004098 | 0.019212 | 0.01 | 0 | 0 | 0 | 0.097561 | 0.091576 | 0.222222 | 0.010959 | 0.141443 | 0.022913 | 0.365677 | 0.000276 | 0.140625 | 0.148438 | 0 | 0.038746 | -7.3 | -6.3 | -5.7 | -6.7 | -7 |
CN(CC1(O)CCCC1)C(=O)c1cnn(-c2ccc(F)cc2)c1
|
CNCCO)CCCC5))))))C=O)ccnn-ccccF)cc6))))))c5
|
[C][N][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N]
|
c17ccc(F)cc1.C16(O)CCCC1.c15cnn7c1.CN34.C35=O.C46
| 0.296296 | 0.330719 | 0.182609 | 0.535352 | 0.000939 | 0.113074 | 0.02 | 0 | 0.000001 | 0 | 0.072291 | 0.103304 | 0.173241 | 0.063501 | 0.325102 | 0.033901 | 0.386755 | 0.028764 | 0.181102 | 0.143939 | 0 | 0.224127 | -8.8 | -6.7 | -8.4 | -8.2 | -9.2 |
CO[C@](C)(C(=O)N1CCC2(CC1)OCCCO2)C1CC1
|
CO[C@]C)C=O)NCCCCC6))OCCCO6))))))))))CCC3
|
[C][O][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][C][Ring1][Ring1]
|
N13CCC2(CC1)OCCCO2.[C@]45(C)C3=O.C15CC1.CO4
| 0.114695 | 0.252982 | 0.03252 | 0.502992 | 0.002147 | 0.026327 | 0.02 | 0 | 0 | 0 | 0.117698 | 0.059226 | 0.215168 | 0.019994 | 0.006954 | 0.007182 | 0.337855 | 0.00023 | 0.076336 | 0.075758 | 0 | 0.002296 | -6.8 | -5.4 | -7.2 | -6.4 | -6 |
C=CCC1(C(=O)NC[C@@H]2CCCCN2c2cccc(F)n2)CCC1
|
C=CCCC=O)NC[C@@H]CCCCN6cccccF)n6)))))))))))))))CCC4
|
[C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1]
|
[C@@H]17CCCCN15.c15cccc(F)n1.C168CCC1.C=CC8.C36=O.N34.C47
| 0.204082 | 0.32691 | 0.085938 | 0.515038 | 0.008959 | 0.021824 | 0.06 | 0 | 0 | 0.01 | 0.074554 | 0.088192 | 0.222724 | 0.008002 | 0.137325 | 0.06932 | 0.356058 | 0 | 0.133333 | 0.107914 | 0 | 0.002147 | -7.5 | -7.5 | -8.4 | -7.6 | -9.1 |
Cc1cc(C(=O)N2Cc3ccc([N+](=O)[O-])cc3C2)no1
|
CcccC=O)NCcccc[N+]=O)[O-]))cc6C9))))))))))no5
|
[C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][N][=N][O][Ring2][Ring1][Ring1]
|
N14Cc2ccc([N+](=O)[O-])cc2C1.Cc1cc5no1.C45=O
| 0.269841 | 0.382821 | 0.165138 | 0.527351 | 0.001382 | 0.488768 | 0.01 | 0.000184 | 0.135335 | 0.09 | 0.047818 | 0.117141 | 0.123333 | 0.53282 | 0.259281 | 0.026222 | 0.374663 | 0.034047 | 0.146341 | 0.145161 | 0 | 0.002679 | -8.7 | -7 | -8.2 | -8.7 | -9 |
C[C@H]1CN(C(=O)c2cnnn2C)C[C@@H]1NC(=O)C(C)(C)C
|
C[C@H]CNC=O)ccnnn5C)))))))C[C@@H]5NC=O)CC)C)C
|
[C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C]
|
C[C@H]1CN3C[C@@H]15.c16cnnn1C.C4(=O)C(C)(C)C.C36=O.N45
| 0.179775 | 0.115852 | 0.067227 | 0.51993 | 0.000759 | 0.36292 | 0.02 | 0 | 0 | 0.01 | 0.103896 | 0.083978 | 0.148507 | 0.407675 | 0.13463 | 0.002271 | 0.36345 | 0.000038 | 0.093023 | 0.083969 | 0 | 0.010957 | -7.8 | -6.2 | -7.6 | -7.4 | -7.1 |
O=C1CCC[C@@H](CNC(=O)N[C@@H]2CCCC[C@H]2O)N1
|
O=CCCC[C@@H]CNC=O)N[C@@H]CCCC[C@H]6O)))))))))))N6
|
[O][=C][C][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][N][Ring2][Ring1][C]
|
O=C1CCC[C@@H]7N1.[C@@H]16CCCC[C@H]1O.C34=O.C57.N35.N46
| 0.133333 | 0.093821 | 0.02459 | 0.505518 | 0.002162 | 0.494372 | 0.04 | 0 | 0 | 0.03 | 0.127657 | 0.058828 | 0.152889 | 0.537043 | 0.00823 | 0.001943 | 0.341671 | 0.000002 | 0.061069 | 0.085271 | 0 | 0.005376 | -7.7 | -7.1 | -8.6 | -7.4 | -8.1 |
O=C(C[C@H]1CNCCO1)NCCNC(=O)c1cc[nH]n1
|
O=CC[C@H]CNCCO6)))))))NCCNC=O)ccc[nH]n5
|
[O][=C][Branch1][#Branch2][C][C@H1][C][N][C][C][O][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1]
|
[C@H]17CNCCO1.c16cc[nH]n1.O=C2C7.C4C5.C36=O.N24.N35
| 0.209738 | 0.130065 | 0.057377 | 0.518363 | 0.004171 | 0.486883 | 0.02 | 0 | 0.00014 | 0 | 0.059748 | 0.075799 | 0.139983 | 0.665735 | 0.128357 | 0.000096 | 0.361081 | 0 | 0.083333 | 0.099237 | 0 | 0.014706 | -7.3 | -6.3 | -7 | -6.8 | -6.8 |
C=C(C)CN(CC)C(=O)CN[C@H](CCCC)C1CCC1
|
C=CC)CNCC))C=O)CN[C@H]CCCC))))CCCC4
|
[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C@H1][Branch1][Branch1][C][C][C][C][C][C][C][C][Ring1][Ring2]
|
[C@H]67CCCC.C=C(C)C3.C2(=O)C5.C17CCC1.N234.C4C.N56
| 0.20155 | 0.006079 | 0.01626 | 0.501905 | 0.001943 | 0.001955 | 0.02 | 0 | 0 | 0 | 0.129076 | 0.053366 | 0.224599 | 0.000963 | 0.008697 | 0.034499 | 0.336212 | 0 | 0.077519 | 0.068702 | 0 | 0.000001 | -6 | -5.6 | -6.2 | -6 | -6.2 |
COCC1(S(=O)(=O)NC(=O)[C@@]2(F)CCOC2)CC1
|
COCCS=O)=O)NC=O)[C@@]F)CCOC5))))))))CC3
|
[C][O][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][O][C][Ring1][=Branch1][C][C][Ring1][#C]
|
C17(S5(=O)=O)CC1.[C@]16(F)CCOC1.C36=O.CO4.C47.N35
| 0.108527 | 0.096196 | 0.0625 | 0.508862 | 0.001191 | 0.316446 | 0.03 | 0.000001 | 0.020433 | 0.01 | 0.079706 | 0.060377 | 0.077193 | 0.421181 | 0.006688 | 0.000711 | 0.346724 | 0 | 0.090164 | 0.089431 | 0 | 0.001009 | -5.9 | -4.9 | -6.6 | -5.8 | -6.5 |
C[C@@H]1CN(Cc2cc(Br)cc(F)c2O)C[C@H](C)O1
|
C[C@@H]CNCcccBr)ccF)c6O))))))))C[C@H]C)O6
|
[C][C@@H1][C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][C@H1][Branch1][C][C][O][Ring1][P]
|
c14cc(Br)cc(F)c1O.C[C@@H]1CN3C[C@H](C)O1.C34
| 0.383562 | 0.108013 | 0.090909 | 0.517235 | 0.00774 | 0.001996 | 0 | 0 | 0.00493 | 0 | 0.09759 | 0.084592 | 0.193732 | 0.001435 | 0.104753 | 0.023203 | 0.359377 | 0.000001 | 0.116667 | 0.134454 | 0 | 0.0282 | -7.7 | -5.7 | -7.5 | -7.4 | -7.6 |
Cn1[nH]c(CN2CCOC[C@@H]2CNC(=O)c2cnccn2)nc1=O
|
Cn[nH]cCNCCOC[C@@H]6CNC=O)ccnccn6))))))))))))))))nc5=O
|
[C][N][NH1][C][Branch2][Ring1][Branch2][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][=Branch1][=O]
|
Cn1[nH]c8nc1=O.N14CCOC[C@@H]17.c16cnccn1.C36=O.C48.C57.N35
| 0.171617 | 0.338384 | 0.085271 | 0.537894 | 0.011125 | 0.527696 | 0.05 | 0 | 0.000003 | 0.05 | 0.06913 | 0.118105 | 0.149123 | 0.729811 | 0.319941 | 0.000082 | 0.390595 | 0 | 0.132353 | 0.123188 | 0 | 0.036353 | -7.7 | -7.8 | -7.2 | -7.7 | -7.7 |
CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1NCC12CCCC2
|
CNCC=O)NCC)C)C)))))C=O)[C@@H]NCC4CCCC5
|
[C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][N][C][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1]
|
[C@@H]17NCC12CCCC2.C5C3=O.C6(C)(C)C.CN45.C47=O.N36
| 0.20155 | 0.116821 | 0.033058 | 0.507211 | 0.001123 | 0.117583 | 0.03 | 0 | 0 | 0 | 0.112326 | 0.059382 | 0.159864 | 0.095501 | 0.007754 | 0.003889 | 0.344229 | 0.000103 | 0.094488 | 0.102362 | 0 | 0.000483 | -6.7 | -5.3 | -6.9 | -6.5 | -6.6 |
COc1cc(CN2C[C@@H]3C(CNC(=O)[C@@H]4CC4(C)C)[C@H]3C2)on1
|
COcccCNC[C@@H]CCNC=O)[C@@H]CC3C)C)))))))[C@H]3C6)))))))on5
|
[C][O][C][C][=C][Branch2][Ring1][=N][C][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@H1][Ring1][N][C][Ring1][#C][O][N][=Ring2][Ring1][Branch1]
|
N17C[C@@H]2C%11[C@H]2C1.c16cc%10on1.[C@@H]19CC1(C)C.C59=O.CO6.C7%10.C8%11.N58
| 0.212766 | 0.122143 | 0.062992 | 0.517638 | 0.006969 | 0.219245 | 0.02 | 0 | 0 | 0.01 | 0.125988 | 0.082649 | 0.240271 | 0.183966 | 0.139633 | 0.011563 | 0.359987 | 0.010987 | 0.11194 | 0.119403 | 0 | 0.00551 | 10,000 | 10,000 | 10,000 | 10,000 | 10,000 |
CCO[C@H](CCN(C)C)CNC(=O)[C@H]1NCCC1(C)C
|
CCO[C@H]CCNC)C))))CNC=O)[C@H]NCCC5C)C
|
[C][C][O][C@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][N][C][C][C][Ring1][Branch1][Branch1][C][C][C]
|
[C@H]17NCCC1(C)C.[C@H]4(C6)CC5.N5(C)C.C27=O.CC3.O34.N26
| 0.20155 | 0.006586 | 0.01626 | 0.510946 | 0.003422 | 0.050316 | 0.01 | 0 | 0 | 0.01 | 0.118624 | 0.055216 | 0.179156 | 0.046058 | 0.007512 | 0.003011 | 0.349873 | 0.000001 | 0.085938 | 0.12 | 0 | 0.000002 | -6.3 | -5.7 | -6.2 | -6.1 | -6.7 |
C[C@H](c1nnnn1C)N1CC(N(C)C(=O)c2ccon2)C1
|
C[C@H]cnnnn5C))))))NCCNC)C=O)cccon5)))))))C4
|
[C][C@H1][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][N][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N]
|
c17nnnn1C.N14CC5C1.c16ccon1.C[C@@H]47.N35C.C36=O
| 0.245211 | 0.312348 | 0.075 | 0.527001 | 0.002157 | 0.44354 | 0.05 | 0 | 0.00058 | 0.01 | 0.101266 | 0.092657 | 0.132686 | 0.674514 | 0.320256 | 0.000706 | 0.374135 | 0 | 0.125984 | 0.099237 | 0 | 0.012418 | -7.6 | -6.1 | -7.3 | -7.2 | -7.1 |
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