smiles
stringlengths 19
154
| value
bool 2
classes | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| scaffold
stringlengths 8
90
| mwt
float64 158
904
| clogp
float64 -1.98
9.33
| tpsa
float64 3.24
369
|
|---|---|---|---|---|---|---|---|
Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1 | false | SCB-80438645 | LFYYNWGHAXPDIP-UHFFFAOYSA-N | C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1 | 324.102941 | 4.7705 | 29.27 |
Clc1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1 | false | SCB-58432494 | ZDICBICTFYTIFR-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 340.080097 | 5.239 | 16.13 |
O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 | true | SCB-53268212 | IAILMXLUNTXPAW-UHFFFAOYSA-N | O=S(=O)(NCCN1CC=C(c2c[nH]c3ccccc23)CC1)c1ccccc1 | 431.10704 | 3.5945 | 85.43 |
O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3 | true | SCB-72378814 | JBQOYPLKTTXLSQ-SANMLTNESA-N | O=C1Nc2cccc3c2[C@]1(CCCCN1CC=C(c2ccccc2)CC1)CCC3 | 386.235814 | 5.1724 | 32.34 |
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1 | true | SCB-77247467 | COYPPYFVEXHGJK-UHFFFAOYSA-N | C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1 | 357.079953 | 5.159 | 31.92 |
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1 | false | SCB-16473930 | OETFULLTUNJRQW-UHFFFAOYSA-N | C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1 | 358.063968 | 5.4239 | 29.27 |
Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1 | false | SCB-32571085 | CAOZWYSSXXOCSD-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 374.041125 | 5.8924 | 16.13 |
Clc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1 | false | SCB-15864020 | ASYJQHKPLFUJFY-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 340.080097 | 5.239 | 16.13 |
Clc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1 | true | SCB-95499517 | OYONXBYXNCMUFL-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 340.080097 | 5.239 | 16.13 |
Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1 | false | SCB-38095612 | JWSNGTPFUMQTQE-UHFFFAOYSA-N | C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 | 340.080097 | 5.239 | 16.13 |
Nc1nc2cc3c(cc2s1)CCN(Cc1ccccc1)CC3 | true | SCB-70905406 | RRGCMCQNBGLNIY-UHFFFAOYSA-N | c1ccc(CN2CCc3cc4ncsc4cc3CC2)cc1 | 309.129969 | 3.4793 | 42.15 |
C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C | false | SCB-17117791 | LGQCVMYAEFTEFN-VUOHQMJNSA-N | c1ccc2c(c1)CC1CC2CCN1 | 257.177964 | 3.1024 | 23.47 |
CCN(CC)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C | false | SCB-10152570 | XEFAZJTWHJDIME-UIAACRFSSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 | 316.251464 | 3.2582 | 26.71 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C | false | SCB-86354852 | RGGGRGFCVIHGAI-JEBQAFNWSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1 | 288.220164 | 2.478 | 26.71 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1 | false | SCB-40023924 | KBVYTXIGZVJMDH-UIAACRFSSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCCC1 | 314.235814 | 3.0122 | 26.71 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1 | false | SCB-10804555 | KHQLKMURGRQDRK-VOQZNFBZSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCCCCC1 | 342.267114 | 3.7924 | 26.71 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1 | false | SCB-69964643 | GKIYTUZZUSXSMR-UIAACRFSSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1CCN1CCOCC1 | 330.230728 | 2.2486 | 35.94 |
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1 | false | SCB-68701221 | YPBUSZBTDZOKNZ-URZJWIJPSA-N | c1ccc2c(c1)C[C@H]1CC2CCN1CCNC1CCCCC1 | 342.267114 | 3.8387 | 35.5 |
CC(=O)N(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | true | SCB-81364174 | YZEMWSBQZKHSLT-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 425.21147 | 4.5981 | 58.81 |
CC(=O)NCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | false | SCB-10530304 | CKBZGVUMIUDAHE-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 425.21147 | 4.2515 | 67.6 |
CC(=O)Nc1ccc(OCC(O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | true | SCB-84689490 | CCFLRMSKSIAMJZ-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 427.190735 | 3.5446 | 87.83 |
CC(=O)Nc1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | false | SCB-11492246 | TZFKQPVOFBQHAZ-UHFFFAOYSA-N | c1ccc(OCCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 425.21147 | 4.9639 | 67.6 |
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | true | SCB-80031877 | TVTNBOZUNDIPJR-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 411.19582 | 4.5738 | 67.6 |
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1C | true | SCB-79774325 | KXYAKNGCDOJWIC-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 425.21147 | 4.88222 | 67.6 |
CC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1F | true | SCB-48008929 | TZTPNIBCXONRKH-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 429.186398 | 4.7129 | 67.6 |
CC(=O)Nc1ccc(OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | false | SCB-11162614 | RFBZEPOAIYDKQM-UHFFFAOYSA-N | c1ccc(OCCN2CCC(c3noc4ccccc34)CC2)cc1 | 397.18017 | 4.1837 | 67.6 |
CC(=O)Nc1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 | false | SCB-14482590 | NCNRXHBCJNHSAO-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 411.19582 | 4.5738 | 67.6 |
CC(=O)c1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O | true | SCB-17996368 | FDVGEVSBRKQEIG-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ccccc21 | 420.184921 | 4.7942 | 63.41 |
CC(C)(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-10323486 | AULHIOOHAIVYOG-UHFFFAOYSA-N | c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1 | 401.247855 | 4.431 | 49.58 |
CC(C)c1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | false | SCB-74919712 | JVPQOCXXFJGONB-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 478.226786 | 6.2353 | 68.71 |
CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1 | true | SCB-70587869 | TVMSDNWCQAGRCR-UHFFFAOYSA-N | c1ccc2oc(Cc3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 499.22712 | 6.9084 | 64.53 |
CC1CC(=O)N2CCCc3cc(C(=O)CCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32 | true | SCB-10582651 | XNLUVKGBRJZXII-UHFFFAOYSA-N | O=C(CCCN1CCC(c2noc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 | 489.24277 | 5.5958 | 66.65 |
CC1CC(=O)N2CCCc3cc(CCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc1c32 | true | SCB-81324032 | MWGXDVJEZYRXAG-UHFFFAOYSA-N | O=C1CCc2cc(CCCCN3CCC(c4noc5ccccc45)CC3)cc3c2N1CCC3 | 475.263506 | 5.9556 | 49.58 |
CC1CCN(CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1 | true | SCB-10630407 | CRMAPALWSALKCW-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1 | 493.310456 | 6.2799 | 41.74 |
CC1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1 | true | SCB-11075162 | FCAUWCISADYVAP-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1 | 479.294806 | 5.8898 | 41.74 |
CCC(=O)Nc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1 | false | SCB-10734547 | CNLMPLRMBJLPIG-UHFFFAOYSA-N | c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)cc1 | 425.21147 | 4.9639 | 67.6 |
CCCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-36847782 | RUIFDUVNEYPMGO-UHFFFAOYSA-N | c1ccc2c(C3CCNCC3)noc2c1 | 262.148141 | 3.5563 | 29.27 |
CCCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-22520350 | GIDGVDNPMPUBGC-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 478.226786 | 6.0644 | 68.71 |
CCN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-94938623 | GKBVKIQOAMKLBZ-UHFFFAOYSA-N | c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1 | 402.243104 | 3.93 | 52.82 |
CCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-40600502 | NGSZJZCWVNVBQV-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 451.22712 | 4.6336 | 58.81 |
CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2 | true | SCB-38866974 | NSGGYUGNVVGXHF-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2occc21 | 454.1904 | 4.66972 | 85.78 |
CCc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | false | SCB-24028398 | BBJKRLWPMXNPAL-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 464.211136 | 5.6743 | 68.71 |
CN(C)C(=O)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 | false | SCB-46007037 | LWKIFMIRYQFZES-UHFFFAOYSA-N | c1ccc2c(C3CCN(CC4CCNCC4)CC3)noc2c1 | 388.227454 | 3.5399 | 52.82 |
CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1 | true | SCB-54775701 | QQICDAPFTVTGQB-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCNCC5)cc4)CC3)noc2c1 | 480.290055 | 4.4053 | 44.98 |
CN1CCN(Cc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1 | true | SCB-47989277 | NZDANPPRKVYGPL-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCCOc4ccc(CN5CCNCC5)cc4)CC3)noc2c1 | 480.290055 | 4.7529 | 44.98 |
CN1CCN(Cc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1 | true | SCB-83024514 | MVVKKFHFADVKMW-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCNCC5)cc4)CC3)noc2c1 | 466.274405 | 4.3628 | 44.98 |
CN1CCc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2C1=O | false | SCB-17105121 | UIQNRXMEDLWYLV-UHFFFAOYSA-N | O=C1NCCc2cc(OCCCN3CCC(c4noc5ccccc45)CC3)ccc21 | 437.21147 | 4.2435 | 58.81 |
CN1CCc2ccc(OCC(F)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-22824818 | UHXLNPJTNXHHQF-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 455.202048 | 4.1915 | 58.81 |
CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | false | SCB-76519462 | BCMNXZCLONGCPJ-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 453.206385 | 3.2143 | 79.04 |
CN1CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-41900505 | AZMODJDXZVARNU-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 451.22712 | 4.6336 | 58.81 |
CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-75626121 | RDGPIFCCGRDXMY-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 437.21147 | 4.2435 | 58.81 |
CN1CCc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-88196037 | SXVOZULUNOLYBU-UHFFFAOYSA-N | O=C1NCCc2ccc(OCCN3CCC(c4noc5ccccc45)CC3)cc21 | 423.19582 | 3.8534 | 58.81 |
CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O | true | SCB-10975118 | KDMVVQOQEKIXTC-UHFFFAOYSA-N | O=C1NCOc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc21 | 439.190735 | 4.0373 | 68.04 |
CNc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O | true | SCB-79625036 | GFDZRHZKBRJIGS-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ncncc21 | 409.191403 | 3.4233 | 84.15 |
COC(=O)c1coc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2 | true | SCB-45720080 | HMILUIFVMYFSEQ-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2occc21 | 426.1591 | 3.9712 | 85.78 |
COc1cc(CN2CCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-14885664 | IHWMDXVSMHTLOY-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1 | 467.25842 | 5.2198 | 50.97 |
COc1cc(CN2CCCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-66090053 | XJPIMYAKYUJUQV-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1 | 481.27407 | 5.6099 | 50.97 |
COc1cc(CN2CCOCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | true | SCB-69766717 | BFLDMZUQHIXFAK-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 483.253335 | 4.4562 | 60.2 |
COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1 | false | SCB-26757412 | QLUKUUCJXHPADS-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 501.206385 | 6.4322 | 73.76 |
COc1ccc(C(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | false | SCB-91840677 | AOIWVIODQBYDES-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 451.22712 | 4.7073 | 58.81 |
COc1cccc(-c2cc(=O)oc3cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)ccc23)c1 | true | SCB-10178260 | NSSKEUGUCIYDNB-UHFFFAOYSA-N | O=c1cc(-c2ccccc2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 542.2217 | 6.7875 | 77.94 |
CSc1ncc2c(n1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O | true | SCB-15540652 | FNRRHBXSSQNLPH-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ncncc21 | 426.152575 | 4.1035 | 72.12 |
Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(C)c2oc1=O | true | SCB-63727504 | SORWMUISOITOCM-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 478.226786 | 6.03716 | 68.71 |
Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O | true | SCB-69235772 | LPXDHIRCWKEQDI-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 464.211136 | 5.72874 | 68.71 |
Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3 | true | SCB-48310250 | MOCKMRLKGXHIFJ-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 490.226786 | 5.90902 | 68.71 |
Cc1c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn(-c2ccc(Cl)c(Cl)c2)c(=O)c1C | true | SCB-78613458 | AATQZRYKNHNEDJ-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 544.144424 | 6.08494 | 73.39 |
Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(Cl)cc12 | true | SCB-18351515 | QVJKMHVHKSTLSO-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 535.11664 | 6.08152 | 75.44 |
Cc1c(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12 | true | SCB-10834342 | GCGNPPCFOWHEEJ-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 519.14619 | 5.56722 | 75.44 |
Cc1c(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)sc2ccc(F)cc12 | true | SCB-38457406 | RAYWFVBTQQRRAT-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 505.13054 | 5.17712 | 75.44 |
Cc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 | false | SCB-33729550 | MCWAVMLFDUJCCA-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 485.21147 | 6.73202 | 64.53 |
Cc1cc(=O)oc2c(C)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-10098784 | QNUVGIFFQGUVAD-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 464.211136 | 5.72874 | 68.71 |
Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-89969779 | QBXXUIOGPPBTJN-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 484.156513 | 6.07372 | 68.71 |
Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-26167034 | YIIXRNABTOPDGG-NSCUHMNNSA-N | O=c1ccc2ccc(OC/C=C/CN3CCC(c4noc5ccccc45)CC3)cc2o1 | 448.179836 | 5.19632 | 68.71 |
Cc1cc(=O)oc2cc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | false | SCB-68285675 | LAFPJOIXDXNYEH-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 452.17475 | 4.00102 | 88.94 |
Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-31657989 | ULSQITNJPZBJIR-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 464.211136 | 5.81042 | 68.71 |
Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc12 | false | SCB-70540156 | FYUOXXGVZBYRIE-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 484.156513 | 6.07372 | 68.71 |
Cc1cc(=O)oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-78842686 | NAIAJYNMEREGMG-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 450.195486 | 5.42032 | 68.71 |
Cc1cc(=O)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 | true | SCB-47007116 | BIMOEXMWKRFASR-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 436.179836 | 5.03022 | 68.71 |
Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12 | true | SCB-65963211 | GGSRAEIJVWEHDH-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 464.211136 | 5.72874 | 68.71 |
Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCCC1 | true | SCB-98874994 | HLLYNFMNKJGCNN-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4)CC3)noc2c1 | 451.263506 | 5.51962 | 41.74 |
Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1 | true | SCB-25521786 | MVTKOPGIBNCWRJ-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 467.25842 | 4.75602 | 50.97 |
Cc1ccc(-n2nc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2=O)cc1 | true | SCB-89242335 | OOFUYMWCXSZCMQ-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 462.206719 | 4.46972 | 73.39 |
Cc1ccc(NC(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | true | SCB-89655076 | NVDOZBHIHZAYOK-UHFFFAOYSA-N | O=C(Nc1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 450.243104 | 5.39882 | 61.61 |
Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(c4noc5cc(F)ccc45)CC3)CC2)cc1 | false | SCB-26451408 | JYXCPKRPTCZKET-UHFFFAOYSA-N | O=S(=O)(c1ccccc1)N1CCC(CN2CCC(c3noc4ccccc34)CC2)CC1 | 471.199191 | 4.55562 | 66.65 |
Cc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1 | false | SCB-17745892 | GGBAWSCTEFODHQ-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 485.21147 | 6.73202 | 64.53 |
Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 | true | SCB-55274833 | BPVLKJSAFIGBKX-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 445.183541 | 4.21342 | 75.44 |
Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 | true | SCB-25802035 | YFKQSGLMKFTUJN-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 431.167891 | 3.82332 | 75.44 |
Cc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 | true | SCB-11276354 | KJWQBYGNNGUYBM-UHFFFAOYSA-N | O=S(=O)(NCCN1CCC(c2noc3ccccc23)CC1)c1ccccc1 | 417.152241 | 3.43322 | 75.44 |
Cc1nc2c(o1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O | true | SCB-24146518 | URCUYFLFCCQWGB-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2ocnc21 | 383.16452 | 3.88802 | 72.37 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | true | SCB-47787980 | RAPZEAPATHNIPO-UHFFFAOYSA-N | O=c1c(CCN2CCC(c3noc4ccccc34)CC2)cnc2n1CCCC2 | 410.211804 | 3.59042 | 64.16 |
Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2 | true | SCB-15596147 | YVVDXXSBUJWADQ-UHFFFAOYSA-N | O=C1CC(CN2CCC(c3noc4ccccc34)CC2)Cc2oncc21 | 383.16452 | 3.88802 | 72.37 |
Cn1ccc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1=O | true | SCB-78384317 | XJPFLUQFOAAHFE-UHFFFAOYSA-N | O=c1[nH]ccc2ccc(OCCCN3CCC(c4noc5ccccc45)CC3)cc12 | 435.19582 | 4.4673 | 60.5 |
Fc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1 | false | SCB-70112977 | LRQCCVWNHKQSPO-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 485.21147 | 6.8137 | 64.53 |
Fc1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | true | SCB-10196795 | RIDMUSSNFOKJBO-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCCOc4ccc(CN5CCOCC5)cc4)CC3)noc2c1 | 467.25842 | 4.8377 | 50.97 |
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1 | true | SCB-62976430 | SDPWBLYTEKGWLP-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 505.156848 | 7.077 | 64.53 |
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1 | true | SCB-48497817 | SZAARPVLKHDSNR-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 489.186398 | 6.5627 | 64.53 |
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1 | true | SCB-50640389 | LKVJROOIPKZVDQ-UHFFFAOYSA-N | c1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 471.19582 | 6.4236 | 64.53 |
Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6s5)cc4)CC3)noc2c1 | false | SCB-70270601 | PVHCQGPPCAOZER-UHFFFAOYSA-N | c1ccc2sc(-c3ccc(OCCCN4CCC(c5noc6ccccc56)CC4)cc3)nc2c1 | 487.172976 | 6.8921 | 51.39 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1 | true | SCB-58443782 | WAIZFEIVFOBJJX-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1 | 465.279156 | 5.6438 | 41.74 |
Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1 | true | SCB-10805524 | BTEMXIHCAGOPHX-UHFFFAOYSA-N | c1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1 | 467.25842 | 4.4901 | 50.97 |
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