Datasets:
oxai4science
/
sagan-mc

Dataset card Data Studio Files Community
2
inchi
stringlengths
10
325
inchikey
stringlengths
27
27
selfies
stringlengths
3
848
smiles
stringlengths
1
320
smiles_scaffold
stringlengths
0
296
formula
stringlengths
0
18
fingerprint_morgan
stringlengths
344
344
num_atoms
int32
1
100
⌀
num_atoms_all
int32
1
302
⌀
num_bonds
int32
0
99
⌀
num_bonds_all
int32
0
301
⌀
num_rings
int32
0
12
num_aromatic_rings
int32
0
7
physchem_mol_weight
float32
1.01
1.66k
physchem_logp
float32
-27.34
39.3
physchem_tpsa
float32
0
416
physchem_qed
float32
0.03
0.95
physchem_h_acceptors
int32
0
21
physchem_h_donors
int32
0
13
physchem_rotatable_bonds
int32
0
97
physchem_fraction_csp3
float32
0
1
mass_spectrum_nist
stringlengths
0
3.51k
complex_ma_score
int32
-1
24
complex_ma_runtime
float32
0
795k
complex_bertz_score
float32
0
1.97k
complex_bertz_runtime
float32
0
0.02
complex_boettcher_score
float32
0
664
complex_boettcher_runtime
float32
0
0.2
synth_sa_score
float32
1
8.71
meta_cas_number
stringlengths
0
438
meta_names
stringlengths
0
6.97k
meta_iupac_name
stringlengths
0
304
meta_comment
stringclasses
18 values
meta_origin
stringclasses
42 values
meta_reference
stringclasses
21 values
split
class label
1 class
InChI=1S/C7H10N2O/c1-6-3-7(6)4-8-9-5(7)2-10-6/h4-5,9H,2-3H2,1H3
XIDRXHLUTHPMTE-UHFFFAOYSA-N
[C][C][C][C][Ring1][Ring1][C][=N][N][C][Ring1][Branch1][C][O][Ring1][=Branch2]
CC12CC11C=NNC1CO2
C1=NNC2COC3CC123
C7H10N2O
AAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAIABAAAAAAAAAAAAEAAAAAACAAAAAAAAEAAAIAAAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAkAAAAAAAQAAAAAAgAAAAAACAAAAAAAAAAAAAAAAQAAAA==
10
20
12
22
3
0
138.080002
0.123
33.619999
0.51564
3
1
0
0.857143
8
0.018769
227.645996
0.000768
139.104752
0.002812
6.233555
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-3-10-6-5(9)4-8(2)7-6/h4,9H,3H2,1-2H3
ODAOOZJNQXAIFP-UHFFFAOYSA-N
[C][C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][O]
CCOC1=NN(C)C=C1O
c1cn[nH]c1
C6H10N2O2
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAACAAAAAEAAACAAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAQAQAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACMAAAAAQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAA==
10
20
10
20
1
1
142.070007
0.5244
47.279999
0.654583
4
1
2
0.5
8
0.005225
219.52243
0.000671
148.578674
0.002735
2.808675
GDB10_2.2M_Full
0train
InChI=1S/C10H15N3O4/c1-4-13-6(2)10(17,9(3,16)5-11)7(14)12-8(13)15/h6,16-17H,4H2,1-3H3,(H,12,14,15)
OJLBGAJYGYKNIZ-UHFFFAOYSA-N
[C][C][N][C][Branch1][C][C][C][Branch1][C][O][Branch1][#Branch2][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O][C][Branch1][C][C][Branch1][C][O][C][#N]
CCN1C(C)C(O)(C(=O)NC1=O)C(C)(O)C#N
O=C1CCNC(=O)N1
C10H15N3O4
AAAAAAQAAAAAAAEAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAQAAABAAAAAAAAAAAAAEAABAAAAAAABAAAIAAAAAAAAAAAAAAAAACAAAAAAAABAAABAAAAAACAAAAAAAAAABAAIAAAAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAAgAAEAQEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAACBAAAAAAABAABEBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAgAAACAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAA==
17
32
17
32
1
0
241.110001
-1.04772
113.660004
0.533808
5
3
2
0.7
12
0.371085
412.264313
0.001171
261.072174
0.00653
4.496412
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H17NO/c1-2-3-6-9-7-4-5-8-10/h8-9H,2-7H2,1H3
WOMQIONTOWTKTJ-UHFFFAOYSA-N
[C][C][C][C][N][C][C][C][C][=O]
CCCCNCCCC=O
C8H17NO
AAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAIAABAAAAAAAAAAAAACAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAEAAAQAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
10
27
9
26
0
0
143.130005
1.3552
29.1
0.43038
2
1
7
0.875
5
0.005023
73.657845
0.0006
84.797485
0.002719
2.264301
GDB10_2.2M_Full
0train
InChI=1S/C24H18/c1-3-11-19(12-4-1)21-15-7-9-17-23(21)24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H
YAVCXSHORWKJQQ-UHFFFAOYSA-N
[C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2]
c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2)cc1
c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2)cc1
C24H18
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
24
42
27
45
4
4
306.140015
6.6876
0
0.395433
0
0
3
0
##TITLE=1,1':2',1'':2'',1'''-Quaterphenyl ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=W.BEYRICH, J.N.R.C., ISPRA, ITALY ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=641-96-3 ##$NIST MASS SPEC NO=14543 ##MOLFORM=C24 H18 ##MW=306 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=39 ##LASTX=308 ##FIRSTY=90 ##MAXX=308 ##MINX=39 ##MAXY=9999 ##MINY=25 ##NPOINTS=94 ##PEAK TABLE=(XY..XY) 39,90 50,40 51,215 63,120 74,35 75,70 76,50 77,200 78,65 87,45 88,35 89,40 91,300 100,70 101,70 102,40 103,40 112,80 113,235 114,40 115,100 119,35 120,30 124,50 125,290 126,240 127,35 128,60 131,70 132,180 133,105 137,265 138,1000 139,330 143,65 144,335 145,1740 146,60 149,105 150,640 151,880 152,500 153,400 163,75 165,320 176,70 178,170 187,50 189,120 191,90 200,165 201,115 202,485 203,145 213,70 215,1420 216,230 224,125 225,145 226,975 227,585 228,2000 229,2310 230,385 239,140 241,65 250,95 252,190 253,45 263,140 264,25 265,355 266,45 274,90 275,85 276,575 277,375 278,280 279,135 287,70 288,120 289,1620 290,950 291,1010 292,195 300,280 301,210 302,825 303,740 304,665 305,1760 306,9999 307,2570 308,305 ##END=
7
603.450867
856.585754
0.001937
92.944359
0.007761
1.052922
641-96-3
1-phenyl-2-(2-phenylphenyl)benzene;641-96-3;1,1':2',1'':2'',1'''-Quaterphenyl;NSC90717;o,o-Quaterphenyl;1,1'-Biphenyl, 2,2'-diphenyl-;1,1':2',1'':2'',1'''-Quaterphenyl (9CI);NSC 90717;O-QUATERPHENYL;o,o'-Quaterphenyl;o-Quaterphenyl (8CI)
1-phenyl-2-(2-phenylphenyl)benzene
NIST_Full
0train
InChI=1S/C8H14N2/c1-8-6-10(8)4-2-3-9-5-7(8)9/h7H,2-6H2,1H3
YLVLXQWJGRDVAJ-UHFFFAOYSA-N
[C][C][C][N][Ring1][Ring1][C][C][C][N][C][C][Ring1][=Branch2][Ring1][Ring1]
CC12CN1CCCN1CC21
C1CN2CC2C2CN2C1
C8H14N2
AAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAABAAAAAAAAAAgQAAAAEgAACAEAAAAAAAAAAAAAAAAAAAAAAEAQAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
24
12
26
3
0
138.119995
0.1486
6.02
0.439385
2
0
0
1
4
0.04149
178.096405
0.000783
148.392456
0.002866
4.57239
GDB10_2.2M_Full
0train
InChI=1S/C6H10N2O2/c1-4-2-7-6(10)8-5(4)3-9/h5,9H,1-3H2,(H2,7,8,10)
PTEBJBCYXXKGKL-UHFFFAOYSA-N
[O][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][#Branch1][=C]
OCC1NC(=O)NCC1=C
C=C1CNC(=O)NC1
C6H10N2O2
AAAAAAgAAAAAAAEAAAAIAAAAAAAAAAAAAAAAQAAAAAAAAAAAACAABAAAAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAAgAAABAAAAAAAAAAAAABAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAABAABAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAAAAQAAAAAAAAAAAAA==
10
20
10
20
1
0
142.070007
-0.7837
61.360001
0.420324
2
3
1
0.5
8
0.005456
176.586624
0.000738
135.764893
0.002778
3.990695
GDB10_2.2M_Full
0train
InChI=1S/C6H7N3O/c1-6-3-7-9-5(6)2-8-10-4-6/h2-3H,4H2,1H3
TXUOSLULHHWFKL-UHFFFAOYSA-N
[C][C][C][O][N][=C][C][Ring1][=Branch1][=N][N][=C][Ring1][=Branch2]
CC12CON=CC1=NN=C2
C1=NN=C2C=NOCC12
C6H7N3O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAAgAAAAAAAMiAAAAAAAAAAAAAEAAAAAAAAAAgAAQAAACAABAAAAAAAAQACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAA==
10
17
11
18
2
0
137.059998
0.4491
46.310001
0.477739
4
0
0
0.5
7
0.009972
243.377487
0.000769
158.885941
0.002766
5.383466
GDB10_2.2M_Full
0train
InChI=1S/C7H10N2O/c1-2-7-5(9-7)3-4(8)6(7)10/h1,4-6,9-10H,3,8H2
RNMLNUCYJLCLIG-UHFFFAOYSA-N
[N][C][C][C][N][C][Ring1][Ring1][Branch1][Ring1][C][#C][C][Ring1][Branch2][O]
NC1CC2NC2(C#C)C1O
C1CC2NC2C1
C7H10N2O
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAAAAAAgCEAAAAAAAEABAAAAAAgAAAAAEAAAAAAAAAQAAAIAAAAIAAAAAAAAACAABCIAAAAwAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
20
11
21
2
0
138.080002
-1.5779
68.190002
0.279433
3
3
0
0.714286
6
0.01317
210.141876
0.000658
129.215775
0.002772
5.710776
GDB10_2.2M_Full
0train
InChI=1S/C8H5Br3O/c9-6-3-1-5(2-4-6)7(12)8(10)11/h1-4,8H
KFTUNOVZJWIKFX-UHFFFAOYSA-N
[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][Br][Br]
O=C(c1ccc(Br)cc1)C(Br)Br
c1ccccc1
C8H5Br3O
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAABEAAAAAAAAAAIgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAACAAAAAAACAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
12
17
12
17
1
1
353.790009
3.7477
17.07
0.582403
1
0
2
0.125
8
0.378165
278.859375
0.000953
95.079048
0.003113
2.170731
13195-79-4
2,2-Dibromo-1-(4-bromophenyl)ethanone;13195-79-4;2,2-Dibromo-1-(4-bromophenyl)ethan-1-one;2,2-Dibromo-1-(4-bromophenyl)ethanone;3-07-00-00987 (Beilstein Handbook Reference);4,alpha,alpha-Tribromoacetophenone;4alpha,alpha-Tribromoacetophenone;BRN 1949157;EINECS 236-161-0;Ethanone, 2,2-dibromo-1-(4-bromophenyl)- (9CI);NSC 78440;ST5109483;alpha,alpha,para-Tribromoacetophenone;ZINC00942489;555770_ALDRICH;2,2,4'-Tribromoacetophenone;4.alpha.,.alpha.-Tribromoacetophenone;Acetophenone, 2,2,4'-tribromo-;Ethanone, 2,2-dibromo-1-(4-bromophenyl)-;NSC78440;WLN: EYEVR DE
2,2-Dibromo-1-(4-bromophenyl)ethanone
NIST_Full
0train
InChI=1S/C13H22N2O2/c1-12-7-13(4-5-17-11(13)14)3-2-9(15-8-12)6-10(12)16/h9-10,14-16H,2-8H2,1H3
YKYYGQCLUZYFBS-UHFFFAOYSA-N
[C][C][C][N][C][Branch1][=Branch1][C][C][Ring1][=Branch1][O][C][C][C][Branch1][Branch2][C][C][O][C][Ring1][Branch1][=N][C][Ring1][S]
CC12CNC(CC1O)CCC1(CCOC1=N)C2
N=C1OCCC12CCC1CCC(CN1)C2
C13H22N2O2
AAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAIIAAEAAABAAAAAEAAAAAgAAAAAAAACAAAAAAAEAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAEAAAEAAIAAAgAAAAAgAAAAAEgAAAAABAAQAACAAgAQAAAAAAAAAAAAAAAIABgAQAAAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAIAAEAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
17
39
19
41
4
0
238.169998
1.28337
65.339996
0.595456
4
3
0
0.923077
10
4.964825
346.311157
0.001466
199.817032
0.006955
6.149219
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C10H9N5O2/c1-4-5-2-6(11)8(16)7(5)9(17-15-4)10-12-3-13-14-10/h2-3,16H,11H2,1H3,(H,12,13,14)
YZQZMLUPFRBQHN-UHFFFAOYSA-N
[C][C][=N][O][C][Branch1][Branch2][C][=N][C][=N][N][Ring1][Branch1][=C][C][Branch1][C][O][=C][Branch1][C][N][C][=C][Ring1][S][Ring1][#Branch1]
CC1=NOC(C2=NC=NN2)=C2C(O)=C(N)C=C12
c1cc2cnoc(-c3ncn[nH]3)c-2c1
C10H9N5O2
AAAAAAAAAAAABAAQAAAAQAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAAAAAAAABAAAEAgAQAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAIABACABAAAAAAAAgAQAAAAAAAAAAEAoAAIAAAAAAAAAAAAEAEAAQIAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAAAAAAAAABAAAA==
17
26
19
28
3
1
231.080002
1.16072
113.849998
0.578632
6
3
1
0.1
13
0.134494
643.327087
0.001271
237.118256
0.007156
3.292803
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H16N2O/c1-2-3-10-7-5-9-4-6(7)8/h6-7,9H,2-5,8H2,1H3
UORODYAWAMHMTI-UHFFFAOYSA-N
[C][C][C][O][C][C][N][C][C][Ring1][Branch1][N]
CCCOC1CNCC1N
C1CCNC1
C7H16N2O
ACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAoAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAARAAAgAAAAAAAQAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAABAAAAAIAAAAAAIAAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
10
26
1
0
144.130005
-0.2879
47.279999
0.572061
3
2
3
1
7
0.005485
97.606895
0.00062
119.29097
0.002676
3.745102
GDB10_2.2M_Full
0train
InChI=1S/C11H18N2O3S/c1-3-11(5-4-6-17(12,15)16)8-7-10(2,13-11)9(8)14/h8-9,13-14H,3,6-7H2,1-2H3,(H2,12,15,16)
IRIDQSSDDWGAGK-UHFFFAOYSA-N
[C][C][C][Branch1][=C][N][C][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][#C][C][S][Branch1][C][N][=Branch1][C][=O][=O]
CCC1(NC2(C)CC1C2O)C#CCS(N)(=O)=O
C1NC2CC1C2
C11H18N2O3S
AAAAABAAAAAAAAEAAAAAAABAgAAABBAAAAAAAAAAAAAAAABAQAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAABAAAhAAAAAAAAAAAAAAAAAAAEIAAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAABAEAQAAAAAAAAIAAAAAAAAAAAAAAIABAAAAAAAAAAAgAAAABAAAAAAAAAAAAAAABAAAAAAAgAAAABAAAAAAACAAAAAACAAAAAAAAAAARAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAA==
17
35
18
36
3
0
258.100006
-0.8302
92.419998
0.563681
4
3
2
0.818182
12
0.284492
492.581268
0.001191
232.57518
0.006584
6.017978
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H9NO2/c1-10-8-7-4-2-3-6(7)5-9/h3,5H,2,4H2,1H3
XERPKDFOXVDNBO-UHFFFAOYSA-N
[C][O][N][=C][C][C][C][=C][Ring1][Branch1][C][=O]
CON=C1CCC=C1C=O
N=C1C=CCC1
C7H9NO2
AAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAIAAAAAAAAAAAAAAAAAAAAgQIAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAggABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAQAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAEAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAQA==
10
19
10
19
1
0
139.059998
0.9079
38.66
0.420972
3
0
2
0.428571
8
0.005335
193.782791
0.000647
125.630821
0.002752
3.740869
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c1-3-5(4(2)7)8-10-6(3)9/h4H,1,7H2,2H3
YMCXIAZQMFYFSG-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][=N][O][C][=Branch1][C][=O][C][Ring1][=Branch1][=C]
CC(N)C1=NOC(=O)C1=C
C=C1C=NOC1=O
C6H8N2O2
BgAAABgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACBAEAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAEAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
18
10
18
1
0
140.059998
-0.1974
64.68
0.404997
4
1
1
0.333333
8
0.004939
217.787704
0.000659
143.274673
0.002666
4.408184
GDB10_2.2M_Full
0train
InChI=1S/C8H16O2/c1-6(7(2)10-5)8(3,4)9/h9H,1-5H3
DLIFRJPSEQTSKR-UHFFFAOYSA-N
[C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O]
COC(C)=C(C)C(C)(C)O
C8H16O2
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAACAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAIAAAAAAIAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAA==
10
26
9
25
0
0
144.119995
1.6976
29.459999
0.597571
2
1
2
0.75
7
0.004949
139.826813
0.000631
89.509773
0.002347
3.192106
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3OS/c1-6-5(10)7-8-2-4(8)3-9/h3-4H,2H2,1H3,(H2,6,7,10)
AKWCWKXXWJVBOA-UHFFFAOYSA-N
[C][N][C][=Branch1][C][=S][N][N][C][C][Ring1][Ring1][C][=O]
CNC(=S)NN1CC1C=O
C1CN1
C5H9N3OS
AAAAAAAAAAAAAAEAAkQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAABAAAAABAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAAAQAgAAAAAAAAAAAAEAAQABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
19
10
19
1
0
159.050003
-1.1216
44.139999
0.303384
3
2
2
0.6
8
0.629013
170.276001
0.000875
152.546097
0.002869
4.562386
GDB10_2.2M_Full
0train
InChI=1S/C10H16O6S/c1-5-10-4-15-2-6(10)8(10)9(11)7(3-16-5)17(12,13)14/h5-9,11H,2-4H2,1H3,(H,12,13,14)
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CC1OCC(C(O)C2C3COCC123)S(O)(=O)=O
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C10H16O6S
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17
33
19
35
3
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264.070007
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5
2
1
1
11
3.254129
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0.001153
217.248123
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5.624616
GDB17_50M_Random_Sample_100k
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InChI=1S/C8H9NO/c1-4-6-8(5-2)7-10-9-3/h1-2,8H,3,6-7H2
NNKFOWPAVOHSGH-UHFFFAOYSA-N
[C][=N][O][C][C][Branch1][Ring2][C][C][#C][C][#C]
C=NOCC(CC#C)C#C
C8H9NO
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10
19
9
18
0
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135.070007
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21.59
0.318512
2
0
4
0.375
6
0.0046
172.677063
0.000671
102.875931
0.002603
5.088567
GDB10_2.2M_Full
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InChI=1S/C9H13N5O2/c1-5(15)9(8(10)11)6(2-13-9)14-4-12-3-7(14)16/h3-4,6,13,16H,2H2,1H3,(H3,10,11)
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CC(=O)C1(NCC1N1C=NC=C1O)C(N)=N
c1cn(C2CNC2)cn1
C9H13N5O2
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16
29
17
30
2
1
223.110001
-1.00323
117.019997
0.386959
6
4
3
0.444444
12
0.597228
438.506744
0.001128
245.833801
0.005991
4.770488
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H7NO2/c1-3-4-9-7-5-10-8-6(7)2/h1,5H,4H2,2H3
ABUATENEPPLVDN-UHFFFAOYSA-N
[C][C][=N][O][C][=C][Ring1][Branch1][O][C][C][#C]
CC1=NOC=C1OCC#C
c1cnoc1
C7H7NO2
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10
17
10
17
1
1
137.050003
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35.259998
0.570092
3
0
2
0.285714
9
0.004377
246.353943
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GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c1-2-3-4-6(10)8-7-5-9/h2-5H,1H2,(H,7,9)(H,8,10)
PVSSEHGDSSMWKR-UHFFFAOYSA-N
[C][=C][C][=C][C][=Branch1][C][=O][N][N][C][=O]
C=CC=CC(=O)NNC=O
C6H8N2O2
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10
18
9
17
0
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140.059998
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2
2
4
0
6
0.004891
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3.340751
GDB10_2.2M_Full
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InChI=1S/C6H12N2O2/c1-4-6(5(2)8-4)10-3-7-9/h3-6,8-9H,1-2H3
PYXWRSWDCIOOKB-UHFFFAOYSA-N
[C][C][N][C][Branch1][C][C][C][Ring1][Branch1][O][C][=N][O]
CC1NC(C)C1OC=NO
C1CNC1
C6H12N2O2
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10
22
10
22
1
0
144.089996
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53.849998
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4
2
2
0.833333
7
0.005512
129.709503
0.000656
108.954376
0.002432
5.082088
GDB10_2.2M_Full
0train
InChI=1S/C10H10N4O2S/c1-13-8(16)5-14(10-11-2-3-17-10)6-4-7(15)12-9(6)13/h2-4,12,15H,5H2,1H3
IMIKUUAYNNUALM-UHFFFAOYSA-N
[C][N][C][=C][Branch1][=Branch2][C][=C][Branch1][C][O][N][Ring1][=Branch1][N][Branch1][=Branch1][C][C][Ring1][#Branch2][=O][C][=N][C][=C][S][Ring1][Branch1]
CN1C2=C(C=C(O)N2)N(CC1=O)C1=NC=CS1
O=C1CN(c2nccs2)c2cc[nH]c2N1
C10H10N4O2S
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17
27
19
29
3
2
250.050003
1.2913
72.459999
0.799625
5
2
1
0.2
13
0.142816
562.877808
0.001108
293.647583
0.007041
3.414577
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H8O3/c8-6-1-4-2-10-3-5(4)7(6)9/h1,5,7,9H,2-3H2
RSFLVFLDDYKUDK-UHFFFAOYSA-N
[O][C][C][C][O][C][C][Ring1][Branch1][=C][C][Ring1][Branch2][=O]
OC1C2COCC2=CC1=O
O=C1C=C2COCC2C1
C7H8O3
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10
18
11
19
2
0
140.050003
-0.4972
46.529999
0.493222
3
1
0
0.571429
6
0.009521
206.896759
0.000685
126.114288
0.002775
4.325083
GDB10_2.2M_Full
0train
InChI=1S/C13H23NO3/c1-4-9-6-15-7-12(2)10(14-9)5-11-13(12,3)17-8-16-11/h9-11,14H,4-8H2,1-3H3
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[C][C][C][C][O][C][C][Branch1][C][C][C][Branch1][N][C][C][O][C][O][C][Ring1][=Branch2][Ring1][Branch1][C][N][Ring1][#C]
CCC1COCC2(C)C(CC3OCOC23C)N1
C1COCC2C(CC3OCOC32)N1
C13H23NO3
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17
40
19
42
3
0
241.169998
1.295
39.720001
0.750821
4
1
1
1
9
2.121022
309.039703
0.00107
222.836594
0.007021
5.190083
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C13H26N2O2/c1-3-9-12-11(16)10(6-4-5-7-17-12)13(9,14)8-15-2/h9-12,15-16H,3-8,14H2,1-2H3
LOVCMHWDVHQLBD-UHFFFAOYSA-N
[C][C][C][C][O][C][C][C][C][C][Branch1][Branch1][C][Ring1][Branch2][O][C][Ring1][O][Branch1][C][N][C][N][C]
CCC1C2OCCCCC(C2O)C1(N)CNC
C1CCC2CCC(C2)OC1
C13H26N2O2
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17
43
18
44
2
0
242.199997
0.4893
67.510002
0.6736
4
3
3
1
9
0.664712
257.804016
0.001128
179.970673
0.006784
5.201241
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12N2O/c1-5-7(8)6(4-10)2-3-9-5/h4-5,9H,2-3,8H2,1H3
SUMKNXGSRZRNFU-UHFFFAOYSA-N
[C][C][N][C][C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2][N]
CC1NCCC(C=O)=C1N
C1=CCNCC1
C7H12N2O
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10
22
10
22
1
0
140.089996
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55.119999
0.494989
3
2
1
0.571429
7
0.00542
174.444916
0.000632
116.951118
0.002672
4.129465
GDB10_2.2M_Full
0train
InChI=1S/C4H4O2/c1-2-3-6-4-5/h1,3-5H
OISBYOJJERUWCI-UHFFFAOYSA-N
[C][#C][CH1-1][O+1][=C][O]
C#C[CH-][O+]=CO
C4H4O2
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6
10
5
9
0
0
84.019997
0.03149
31.530001
0.206537
0
1
1
0
4
0.003459
78.039101
0.00064
59.774437
0.001453
6.567077
RAD-6
0train
InChI=1S/C6H10N2O2/c7-6-3-1-5(9)8(10)2-4(3)6/h3-4,6,10H,1-2,7H2
RHUOJDQPDHCMOY-UHFFFAOYSA-N
[N][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][Ring1][=Branch2][Ring1][Branch2]
NC1C2CN(O)C(=O)CC12
O=C1CC2CC2CN1
C6H10N2O2
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10
20
11
21
2
0
142.070007
-0.8188
66.559998
0.434192
3
2
0
0.833333
6
0.010978
182.586624
0.000694
149.165268
0.00283
4.643229
GDB10_2.2M_Full
0train
InChI=1S/C13H18N2O/c1-3-4-5-11-6-7-13(2)8-9-15(13)10-12(11)14-16/h6,16H,3,7-10H2,1-2H3
PIHBAHBNXACZOQ-UHFFFAOYSA-N
[C][C][C][#C][C][=C][C][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][Ring1][#Branch2][=N][O]
CCC#CC1=CCC2(C)CCN2CC1=NO
N=C1C=CCC2CCN2C1
C13H18N2O
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16
34
17
35
2
0
218.139999
2.0245
35.830002
0.383436
3
1
0
0.615385
10
0.082465
399.890991
0.00104
189.222534
0.006154
4.565027
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C14H28N2O/c1-6-14(16)7-9-11(15)12(2,3)10(14)8-13(9,4)17-5/h9-11H,6-8,15-16H2,1-5H3
AFVBBADFHDGSPK-UHFFFAOYSA-N
[C][C][C][Branch1][C][N][C][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][C][Ring1][=Branch2][Branch1][C][C][O][C]
CCC1(N)CC2C(N)C(C)(C)C1CC2(C)OC
C1CC2CCC1CC2
C14H28N2O
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17
45
18
46
3
0
240.220001
1.8923
61.27
0.774623
3
2
2
1
8
3.144857
312.589172
0.00103
170.64711
0.006292
5.60321
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H5NO/c1-2-3-4-7(9)5-6-8/h1,5-6H,8H2
WVSMCXADLOIODF-UHFFFAOYSA-N
[N][C][=C][C][=Branch1][C][=O][C][#C][C][#C]
NC=CC(=O)C#CC#C
C7H5NO
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9
14
8
13
0
0
119.040001
-0.3355
43.09
0.291434
2
1
1
0
7
0.00409
221.526276
0.000618
84.908516
0.00228
4.42629
GDB10_2.2M_Full
0train
InChI=1S/C5H5O/c6-4-3-5-1-2-5/h1,4,6H,3H2
DKRFBERVSBUWHD-UHFFFAOYSA-N
[O][CH1][C][C][=C][=C][Ring1][Ring1]
O[CH]CC1=C=C1
C1=CC=1
C5H5O
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6
11
6
11
1
0
81.029999
1.00589
20.23
0.491586
1
1
2
0.2
5
0.003903
107.10685
0.000618
46.339851
0.001496
5.736861
RAD-6
0train
InChI=1S/C11H18N4/c1-4-6-3-15-10(9(13)7(4)6)5(2)8(12)11(15)14/h4,6-7,9H,3,12-14H2,1-2H3
QSTLXKOXZXJCBC-UHFFFAOYSA-N
[C][C][C][C][N][C][Branch1][C][N][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][C][Ring1][=C][Ring1][=N]
CC1C2CN3C(N)=C(N)C(C)=C3C(N)C12
c1cc2n(c1)CC1CC1C2
C11H18N4
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15
33
17
35
3
1
206.149994
0.85642
82.989998
0.588337
4
3
0
0.636364
10
0.407025
434.286591
0.001074
191.147354
0.005703
4.829195
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m1/s1
PVRATXCXJDHJJN-QWWZWVQMSA-N
[C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C]
COC(=O)[C@H](O)[C@@H](O)C(=O)OC
C6H10O6
AgAAAAAAQAAAAAAAAAAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAA==
12
22
11
21
0
0
178.050003
-1.9458
93.059998
0.487947
6
2
3
0.666667
6
0.286667
156.877121
0.000905
97.699249
0.002206
3.013519
72718-98-0;117356-23-7
dimethyl (2R,3R)-2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioic acid dimethyl ester;(2R,3R)-2,3-dihydroxysuccinic acid dimethyl ester;72718-98-0;117356-23-7;Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, dimethyl ester;Dimethyl (R(R*,R*))-tartrate;EINECS 210-166-8;L-DIMETHYL TARTRATE;()-Dimethyl L-tartrate;163457_ALDRICH;L-()-Tartaric acid dimethyl ester;95365_FLUKA;ZINC01555576;BB_NC-0150
dimethyl (2R,3R)-2,3-dihydroxybutanedioate
NIST_Full
0train
InChI=1S/C7H11NO2/c1-5-6(3-9)2-8-7(5)4-10/h3,6-8,10H,1-2,4H2
YTBIHHHAFJMOGB-UHFFFAOYSA-N
[O][C][C][N][C][C][Branch1][Ring1][C][=O][C][Ring1][#Branch1][=C]
OCC1NCC(C=O)C1=C
C=C1CCNC1
C7H11NO2
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10
21
10
21
1
0
141.080002
-0.6782
49.330002
0.395548
3
2
2
0.571429
7
0.005692
155.685089
0.000648
111.232079
0.002626
4.661309
GDB10_2.2M_Full
0train
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8
BOSAWIQFTJIYIS-UHFFFAOYSA-N
[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
FC(F)(F)C(Cl)(Cl)Cl
C2Cl3F3
AAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAA==
8
8
7
7
0
0
185.899994
2.9189
0
0.511565
0
0
0
1
##TITLE=Ethane, 1,1,1-trichloro-2,2,2-trifluoro- ##JCAMP-DX=4.24 ##DATA TYPE=MASS SPECTRUM ##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9291 ##OWNER=NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. ##CAS REGISTRY NO=354-58-5 ##$NIST MASS SPEC NO=236525 ##MOLFORM=C2 Cl3 F3 ##MW=186 ##$NIST SOURCE=MSDC ##XUNITS=M/Z ##YUNITS=RELATIVE INTENSITY ##XFACTOR=1 ##YFACTOR=1 ##FIRSTX=12 ##LASTX=171 ##FIRSTY=20 ##MAXX=171 ##MINX=12 ##MAXY=9999 ##MINY=10 ##NPOINTS=58 ##PEAK TABLE=(XY..XY) 12,20 18,50 20,20 24,10 28,40 31,489 32,20 35,149 36,149 37,50 38,50 43,30 47,949 48,10 49,309 50,139 59,10 62,20 66,559 67,129 68,129 69,1179 70,20 78,80 80,20 82,869 83,20 84,559 85,789 86,99 87,249 97,60 99,20 101,2069 102,20 103,1319 104,10 105,219 116,189 117,5459 118,109 119,5239 120,60 121,1689 122,20 123,179 132,199 134,129 136,20 151,9999 152,219 153,6459 154,139 155,1039 156,20 167,249 169,239 171,70 ##END=
6
0.292253
67.509773
0.00074
48.844128
0.001593
2.783049
354-58-5;26523-64-8
1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE;1,1,1-trichloro-2,2,2-trifluoro-ethane;354-58-5;26523-64-8;F 113a;FC 113a;Freon FT;HSDB 6501;Precision cleaning agent;T-WD602;EINECS 247-758-0;InChI=1/C2Cl3F3/c3-1(4,5)2(6,7);CFC 113a;1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE;Trichlorotrifluoroethane;1,1,1-Trifluorotrichloroethane;BRN 1699455;1,1,1-Trichlorotrifluoroethane;EINECS 206-564-6;Ethane, 1,1,1-trichloro-2,2,2-trifluoro-
1,1,1-TRICHLORO-2,2,2-TRIFLUOROETHANE
NIST_Full
0train
InChI=1S/C6H7N3O/c1-2-4-3-8-6(9-4)5(7)10/h1,4H,3H2,(H2,7,10)(H,8,9)
OHTXUWGFAWPOEI-UHFFFAOYSA-N
[N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch1][C][N][Ring1][Branch1][C][#C]
NC(=O)C1=NC(CN1)C#C
C1=NCCN1
C6H7N3O
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10
17
10
17
1
0
137.059998
-1.5248
67.480003
0.430655
3
2
1
0.333333
7
0.005632
225.63765
0.000733
145.823792
0.002816
4.781829
GDB10_2.2M_Full
0train
InChI=1S/C8H12O2/c1-6-4-9-5-7-2-3-10-8(6)7/h6H,2-5H2,1H3
YLYUXAAUEBVFOU-UHFFFAOYSA-N
[C][C][C][O][C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1]
CC1COCC2=C1OCC2
C1CC2=C(CCO2)CO1
C8H12O2
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10
22
11
23
2
0
140.080002
1.3271
18.459999
0.50502
2
0
0
0.75
5
0.334691
172.096405
0.000852
111.434586
0.002846
4.166876
GDB10_2.2M_Full
0train
InChI=1S/C8H8O2/c9-4-8-7-3-1-2-6(7)5-10-8/h1-2,4,8H,3,5H2
FMAVILSZTGFNCU-UHFFFAOYSA-N
[O][=C][C][O][C][C][=C][Ring1][Branch1][C][C][=C][Ring1][Branch1]
O=CC1OCC2=C1CC=C2
C1=CC2=C(C1)COC2
C8H8O2
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10
18
11
19
2
0
136.050003
0.8406
26.299999
0.499161
2
0
1
0.375
7
0.012429
225.412094
0.000686
113.699249
0.002847
4.687449
GDB10_2.2M_Full
0train
InChI=1S/C9H16O/c1-6(10)9-4-7-2-3-8(7)5-9/h6-10H,2-5H2,1H3
SWAFRIUAPBGUIX-UHFFFAOYSA-N
[C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch1]
CC(O)C1CC2CCC2C1
C1CC2CCC2C1
C9H16O
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10
26
11
27
2
0
140.119995
1.8034
20.23
0.588563
1
1
1
1
5
0.032571
118.689957
0.000839
58.604511
0.002144
3.683733
GDB10_2.2M_Full
0train
InChI=1S/C13H17N3/c1-8-9(7-14)5-6-11(8)16-12-4-2-3-10(12)13(16)15/h5,8,10-12,15H,2-4,6H2,1H3
LGTKOTYXGAQPQZ-UHFFFAOYSA-N
[C][C][C][Branch1][Branch2][C][C][=C][Ring1][Branch1][C][#N][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch1][=N]
CC1C(CC=C1C#N)N1C2CCCC2C1=N
N=C1C2CCCC2N1C1CC=CC1
C13H17N3
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16
33
18
35
3
0
215.139999
2.30635
50.880001
0.729342
2
1
1
0.692308
9
0.601933
403.890991
0.001042
187.598236
0.006432
4.86263
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H10N2O/c8-9-5-7(3-4-7)2-1-6(9)10/h1-2H,3-5,8H2
NPGZHIHHEKWOPG-UHFFFAOYSA-N
[N][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][Ring1][Branch2][=O]
NN1CC2(CC2)C=CC1=O
O=C1C=CC2(CC2)CN1
C7H10N2O
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10
20
11
21
2
0
138.080002
0.0387
46.330002
0.379195
2
1
0
0.571429
8
0.006743
205.651642
0.000673
113.273048
0.002666
4.389229
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-7(6-8)4-3-5-10-9-2/h5,9H,1,3-4H2,2H3
JWJBZADPPTYPJK-UHFFFAOYSA-N
[C][N][N][=C][C][C][C][=Branch1][C][=C][C][#N]
CNN=CCCC(=C)C#N
C7H11N3
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10
21
9
20
0
0
137.100006
1.05158
48.18
0.357453
3
1
4
0.428571
8
0.003974
164.180252
0.000627
98.068909
0.002666
4.058659
GDB10_2.2M_Full
0train
InChI=1S/C14H19NO/c1-3-8-5-14(7-15-16)6-9-4-10(8)13(2)11(9)12(13)14/h4,7-8,10-12,16H,3,5-6H2,1-2H3
MXUGJHSFVNPUCK-UHFFFAOYSA-N
[C][C][C][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][Ring1][Ring2][C][=N][O]
CCC1CC2(CC3=CC1C1(C)C3C21)C=NO
C1=C2CC3CCC1C1C2C31
C14H19NO
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16
35
19
38
4
0
217.149994
3.0749
32.59
0.327691
2
1
2
0.785714
8
19.605427
426.451263
0.001149
151.555634
0.007194
5.71806
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H8N2O2/c9-5-1-4(2-5)6-3-7-10-8-6/h3-5,9H,1-2H2
HRNIURWHJMXBDI-UHFFFAOYSA-N
[O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][=N][O][N][=C][Ring1][Branch1]
OC1CC(C1)C1=NON=C1
c1nonc1C1CCC1
C6H8N2O2
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10
18
11
19
2
1
140.059998
0.3079
59.150002
0.609383
4
1
1
0.666667
7
0.009757
203.532211
0.000705
110.88269
0.002784
3.494418
GDB10_2.2M_Full
0train
InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3
JESRNIJXVIFVOV-UHFFFAOYSA-N
[C][N][N][=C][C][=C][Ring1][Branch1][N]
Cn1nccc1N
c1cn[nH]c1
C4H7N3
AAAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAgAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAEAAAAAAAA==
7
14
7
14
1
1
97.059998
0.0023
43.84
0.494953
3
1
0
0.25
6
0.282759
139.22345
0.000896
90.88269
0.001844
2.906904
1192-21-8
2-methylpyrazol-3-amine;2-methyl-3-pyrazolamine;(2-methylpyrazol-3-yl)amine;1192-21-8;1-Methyl-5-aminopyrazole;4T-0063;ZINC01390247;SDCCGMLS-0066107.P001;NSC76510
2-methylpyrazol-3-amine
NIST_Full
0train
InChI=1S/C6H17N2P/c1-6-9(7(2)3)8(4)5/h6H2,1-5H3
LKKFKAPDKQUYHJ-UHFFFAOYSA-N
[C][C][P][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C]
CCP(N(C)C)N(C)C
C6H17N2P
AAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAA==
9
26
8
25
0
0
148.110001
1.4414
6.48
0.558673
2
0
3
1
5
0.289467
65.458115
0.00077
68.88269
0.001764
3.775426
685-31-4
N-(dimethylamino-ethylphosphanyl)-N-methylmethanamine;N-(dimethylamino-ethyl-phosphanyl)-N-methyl-methanamine;(dimethylamino-ethyl-phosphanyl)-dimethyl-amine;685-31-4;p-Ethyl-N,N,N',N'-tetramethylphosphonous diamide
N-(dimethylamino-ethylphosphanyl)-N-methylmethanamine
NIST_Full
0train
InChI=1S/C7H13N3/c1-2-3-5-10-6-4-8-7-9-10/h2-3,7H,4-6H2,1H3,(H,8,9)
MRYQZVGNCRFONE-UHFFFAOYSA-N
[C][C][=C][C][N][C][C][N][=C][N][Ring1][=Branch1]
CC=CCN1CCN=CN1
C1=NCCNN1
C7H13N3
AAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAECAAAAAAAAAAAAAAAAACAAAAgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAABAAAAAAABAIAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAQAAAAAAEAAAAAAAAAA==
10
23
10
23
1
0
139.110001
0.411
27.629999
0.561068
3
1
2
0.571429
8
0.534154
139.786652
0.000859
119.036316
0.002912
4.12236
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O2/c7-6-8-3-1-2-4(9)5(3)10-6/h4,9H,1-2H2,(H2,7,8)
FRUSVAKVPCQAPC-UHFFFAOYSA-N
[O][C][C][C][C][=C][Ring1][Branch1][O][C][=Branch1][C][=N][N][Ring1][=Branch1]
OC1CCC2=C1OC(=N)N2
N=c1[nH]c2c(o1)CCC2
C6H8N2O2
AQAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAEAIAAAAAAAAAIABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAIAgAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10
18
11
19
2
1
140.059998
0.06677
73.010002
0.476647
3
3
0
0.5
9
0.005598
298.94162
0.000747
145.508621
0.002835
4.604431
GDB10_2.2M_Full
0train
InChI=1S/C5H5N3O2/c1-2-4(3-9)5-6-8-10-7-5/h1,4,9H,3H2
CSQBWRYNMGFDHK-UHFFFAOYSA-N
[O][C][C][Branch1][Ring1][C][#C][C][=N][O][N][=N][Ring1][Branch1]
OCC(C#C)C1=NON=N1
c1nnon1
C5H5N3O2
AgAAAAAAAAAAAAEBAAAAAAAAAAAgAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAACAEAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAgAAA==
10
15
10
15
1
1
139.039993
-0.8263
72.040001
0.541417
5
1
2
0.4
9
0.004266
225.541138
0.000746
110.016769
0.002655
4.890473
GDB10_2.2M_Full
0train
InChI=1S/C6H8N2O/c1-9-6-4-8-5(6)2-3-7-8/h2-3,6H,4H2,1H3
LTUFYXYBPJMRBS-UHFFFAOYSA-N
[C][O][C][C][N][N][=C][C][=C][Ring1][#Branch1][Ring1][Branch1]
COC1CN2N=CC=C12
c1cc2n(n1)CC2
C6H8N2O
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9
17
10
18
2
1
124.059998
0.5842
27.049999
0.547336
3
0
1
0.5
8
0.446003
218.587372
0.000814
134.088455
0.002539
3.943249
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c10-3-6-1-7(9-2-6)4-8-5-7/h3,6,8-9H,1-2,4-5H2
RUCZCNHJZXLHQR-UHFFFAOYSA-N
[O][=C][C][C][N][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][Branch2]
O=CC1CNC2(CNC2)C1
C1CNC2(C1)CNC2
C7H12N2O
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10
22
11
23
2
0
140.089996
-0.8632
41.130001
0.465468
3
2
1
0.857143
6
0.015192
153.685089
0.000707
106.196228
0.002659
4.919201
GDB10_2.2M_Full
0train
InChI=1S/C11H15N3S/c1-3-5-9(4-2)11-8-14(11)7-10-6-12-15-13-10/h1,6,9,11H,4-5,7-8H2,2H3
MLVYUKXIHZHUBW-UHFFFAOYSA-N
[C][C][C][Branch1][Ring2][C][C][#C][C][C][N][Ring1][Ring1][C][C][=N][S][N][=C][Ring1][Branch1]
CCC(CC#C)C1CN1CC1=NSN=C1
c1nsnc1CN1CC1
C11H15N3S
AgAAAAAAAAAAAAEAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAgAABAAAAAAAAAAAAQACAAAAAADAAAAAAAEAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAAgAAAAAQgAAABAAAAFAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAABCAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAEAAAAAAAAAAAQABEAA==
15
30
16
31
2
1
221.100006
1.7718
28.790001
0.560275
4
0
5
0.636364
10
0.041618
341.215057
0.000911
183.493958
0.005477
4.760928
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H12O3/c1-5(6-3-4-6)10-7(8)9-2/h5-6H,3-4H2,1-2H3
UVQSZJZRPVHVJM-UHFFFAOYSA-N
[C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][Ring1][Ring1]
COC(=O)OC(C)C1CC1
C1CC1
C7H12O3
AgBAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAQAAAAAEAAAAA==
10
22
10
22
1
0
144.080002
1.5679
35.529999
0.551632
3
0
2
0.857143
7
0.005485
128.812912
0.000684
100.529327
0.002463
2.894911
GDB10_2.2M_Full
0train
InChI=1S/C14H21NO2/c1-4-11-9-12-14(3)13(10(2)5-7-16-12)17-8-6-15(11)14/h1,10-13H,5-9H2,2-3H3
UUBNZLMWHCBBFB-UHFFFAOYSA-N
[C][C][C][C][O][C][C][C][Branch1][Ring1][C][#C][N][C][C][O][C][Ring1][=C][C][Ring1][O][Ring1][=Branch1][C]
CC1CCOC2CC(C#C)N3CCOC1C23C
C1COC2CCN3CCOC(C1)C23
C14H21NO2
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17
38
19
40
3
0
235.160004
1.2764
21.700001
0.59034
3
0
0
0.857143
10
2.234464
350.621613
0.001138
222.990219
0.006878
5.118631
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H9NO2/c1-3-7-9-6-2-5-8-4-1/h1,3-4H,2,5-6H2
OCJBGMAVYBNHRK-UHFFFAOYSA-N
[C][C][O][C][=C][C][=N][O][C][Ring1][=Branch2]
C1COC=CC=NOC1
C1=COCCCON=C1
C6H9NO2
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9
18
9
18
1
0
127.059998
0.9228
30.82
0.48417
3
0
0
0.5
7
0.004525
106.226265
0.000602
125.140594
0.002344
4.585152
GDB10_2.2M_Full
0train
InChI=1S/C6H13N3O/c1-4-6(10)5(3-7)9(2)8-4/h5-6,10H,3,7H2,1-2H3
UZFIOIGTRDYPKZ-UHFFFAOYSA-N
[C][N][N][=C][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][N]
CN1N=C(C)C(O)C1CN
C1=NNCC1
C6H13N3O
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10
23
10
23
1
0
143.110001
-1.0041
61.849998
0.494456
4
2
1
0.833333
8
0.005019
157.071915
0.000641
133.902237
0.002661
4.377918
GDB10_2.2M_Full
0train
InChI=1S/C6H7N3O/c1-4-5-3-9(5)6(2-7)8-10-4/h4-5H,3H2,1H3
IWPWWVFOYJWOGL-UHFFFAOYSA-N
[C][C][O][N][=C][Branch1][Ring1][C][#N][N][C][C][Ring1][=Branch2][Ring1][Ring1]
CC1ON=C(C#N)N2CC12
C1=NOCC2CN12
C6H7N3O
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10
17
11
18
2
0
137.059998
-0.07362
48.389999
0.438821
4
0
0
0.666667
8
0.005791
229.63765
0.000709
173.2258
0.002874
4.930981
GDB10_2.2M_Full
0train
InChI=1S/C11H23N5O/c1-4-16(8-14-11(2,3)7-17)10-13-6-9(5-12)15-10/h8-9,17H,4-7,12H2,1-3H3,(H,13,15)
XVAXDXFDEWZNKL-UHFFFAOYSA-N
[C][C][N][Branch1][N][C][=N][C][Branch1][C][C][Branch1][C][C][C][O][C][=N][C][Branch1][Ring1][C][N][C][N][Ring1][#Branch1]
CCN(C=NC(C)(C)CO)C1=NC(CN)CN1
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C11H23N5O
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17
40
17
40
1
0
241.190002
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86.239998
0.442745
5
3
5
0.818182
11
0.231328
300.236908
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206.477661
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GDB17_50M_Random_Sample_100k
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InChI=1S/C5H14N2O2S/c1-4-7-10(8,9)5(2,3)6/h7H,4,6H2,1-3H3
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[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N]
CCNS(=O)(=O)C(C)(C)N
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10
24
9
23
0
0
166.080002
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72.190002
0.600052
3
2
3
1
7
0.004762
190.183716
0.000766
145.784454
0.002222
3.003337
GDB10_2.2M_Full
0train
InChI=1S/C6H9NO2/c1-7-9-6-4-2-3-5-8/h8H,1,4-6H2
LTHZMEKFBYFFJR-UHFFFAOYSA-N
[O][C][C][#C][C][C][O][N][=C]
OCC#CCCON=C
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9
18
8
17
0
0
127.059998
0.0044
41.82
0.250859
3
1
3
0.5
7
0.399172
122.75489
0.000764
102.12104
0.002403
3.868965
GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-7(2)3-4-9-5-8(9)6-10/h8,10H,1,3-6H2,2H3
MZNFCDFEOFCZLD-UHFFFAOYSA-N
[C][C][=Branch1][C][=C][C][C][N][C][C][Ring1][Ring1][C][O]
CC(=C)CCN1CC1CO
C1CN1
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10
25
10
25
1
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141.119995
0.6291
23.24
0.458215
2
1
4
0.75
7
0.005554
133.219284
0.000751
105.12104
0.002805
3.623324
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2/c1-2-3-5-6-4-8-9-7(5)6/h1,4-7,9H,3H2
NSFVGONYGHZRRA-UHFFFAOYSA-N
[C][#C][C][C][C][N][N][=C][C][Ring1][=Branch1][Ring1][Branch1]
C#CCC1C2NN=CC12
C1=NNC2CC12
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9
17
10
18
2
0
120.07
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24.389999
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2
1
1
0.571429
7
0.006389
189.583054
0.000645
100.274673
0.002492
5.638683
GDB10_2.2M_Full
0train
InChI=1S/C9H4FN3O3S/c1-2-13-16-9-6(17-2)4-3(7(10)12-9)5(14)8(15)11-4/h1H3,(H,11,14,15)
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[C][C][=N][O][C][=C][Branch1][Ring2][S][Ring1][=Branch1][C][=C][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Branch1][C][F][=N][Ring1][=N]
CC1=NOC2=C(S1)C1=C(C(=O)C(=O)N1)C(F)=N2
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C9H4FN3O3S
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17
21
19
23
3
3
253
0.93352
88.849998
0.475311
6
1
0
0.111111
15
0.02972
863.40564
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291.32959
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GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H16N2/c1-4-8(10)6(9)5-7(8,2)3/h4,6H,1,5,9-10H2,2-3H3
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[C][C][Branch1][C][C][C][C][Branch1][C][N][C][Ring1][=Branch1][Branch1][C][N][C][=C]
CC1(C)CC(N)C1(N)C=C
C1CCC1
C8H16N2
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10
26
10
26
1
0
140.130005
0.6271
52.040001
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2
2
1
0.75
6
0.013697
162.640533
0.000685
92.967415
0.002419
4.810287
GDB10_2.2M_Full
0train
InChI=1S/C7H14N2O/c1-5-6(10)2-9-4-7(5,9)3-8/h5-6,10H,2-4,8H2,1H3
UBGDSXVKRBYFPK-UHFFFAOYSA-N
[C][C][C][Branch1][C][O][C][N][C][C][Ring1][#Branch1][Ring1][Ring1][C][N]
CC1C(O)CN2CC12CN
C1CC2CN2C1
C7H14N2O
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10
24
11
25
2
0
142.110001
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49.259998
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3
2
1
1
6
0.013029
157.685089
0.000785
135.519791
0.002708
5.019279
GDB10_2.2M_Full
0train
InChI=1S/C11H18N2O2/c1-5-4-14-11-8(3-12-5)15-10-7-2-6(13-7)9(10)11/h5-13H,2-4H2,1H3
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[C][C][C][O][C][C][Branch1][Branch1][C][N][Ring1][#Branch1][O][C][C][C][C][Branch1][Ring2][N][Ring1][Ring2][C][Ring1][O][Ring1][=Branch1]
CC1COC2C(CN1)OC1C3CC(N3)C21
C1COC2C(CN1)OC1C3CC(N3)C12
C11H18N2O2
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15
33
18
36
5
0
210.139999
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42.52
0.565031
4
2
0
1
8
0.86253
279.761475
0.001008
227.068665
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5.853801
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C8H12O2/c1-6(2)8-4-7(3)9-5-10-8/h4,6H,3,5H2,1-2H3
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[C][C][Branch1][C][C][C][=C][C][=Branch1][C][=C][O][C][O][Ring1][#Branch1]
CC(C)C1=CC(=C)OCO1
C=C1C=COCO1
C8H12O2
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10
22
10
22
1
0
140.080002
2.0443
18.459999
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2
0
1
0.5
6
0.006432
168.096405
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108.019547
0.002603
3.595977
GDB10_2.2M_Full
0train
InChI=1S/C7H8N2O/c1-3-5-6-7(5)10-4-8-9(6)2/h1,4-7H,2H3
QUVNFHFZHNVKFD-UHFFFAOYSA-N
[C][N][N][=C][O][C][C][Branch1][Ring1][C][#C][C][Ring1][=Branch2][Ring1][Branch1]
CN1N=COC2C(C#C)C12
C1=NNC2CC2O1
C7H8N2O
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10
18
11
19
2
0
136.059998
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24.83
0.434017
3
0
0
0.571429
9
0.005749
218.136215
0.000662
144.277924
0.002809
5.718257
GDB10_2.2M_Full
0train
InChI=1S/C5H9N3O2/c1-8-5(6)4-9-7-2-3-10-8/h2,6H,3-4H2,1H3
QAKJJCCTKKRSNT-UHFFFAOYSA-N
[C][N][O][C][C][=N][O][C][C][Ring1][Branch2][=N]
CN1OCC=NOCC1=N
N=C1CON=CCON1
C5H9N3O2
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10
19
10
19
1
0
143.070007
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57.91
0.512385
4
1
0
0.6
6
0.372635
156.972046
0.000805
174.606613
0.002821
4.901587
GDB10_2.2M_Full
0train
InChI=1S/C11H8BrN3O2/c1-4-5-2-6-8(12)11(16)15-10(13)9(6)14-7(5)3-17-4/h2-3,16H,1H3,(H2,13,15)
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[C][C][=C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][N][C][=Branch1][C][=N][C][Ring1][=Branch2][=N][C][Ring1][=N][=C][O][Ring1][S]
CC1=C2C=C3C(Br)=C(O)NC(=N)C3=NC2=CO1
N=c1[nH]ccc2cc3cocc3nc12
C11H8BrN3O2
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17
25
19
27
3
3
292.980011
2.56509
85.900002
0.595301
4
3
0
0.090909
11
0.604881
751.381226
0.001263
238.043015
0.007252
3.912155
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C9H15N/c1-3-10-8-6-4-5-7-9(8,10)2/h4,6,8H,3,5,7H2,1-2H3
BPAKMNAXADAMRR-UHFFFAOYSA-N
[C][C][N][C][C][=C][C][C][C][Ring1][#Branch1][Ring1][=Branch1][C]
CCN1C2C=CCCC12C
C1=CC2NC2CC1
C9H15N
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10
25
11
26
2
0
137.119995
1.7992
3.01
0.393177
1
0
1
0.777778
7
0.55976
173.567078
0.000807
111.29097
0.002783
4.716305
GDB10_2.2M_Full
0train
InChI=1S/C12H19N3O/c1-7-12(15-7)9(13)16-8-4-5-11(14,6-8)10(12,2)3/h4-5,7-8,13,15H,6,14H2,1-3H3
PRQHBQVFUJWCJL-UHFFFAOYSA-N
[C][C][N][C][Ring1][Ring1][C][=Branch1][C][=N][O][C][C][C][Branch1][C][N][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C]
CC1NC11C(=N)OC2CC(N)(C=C2)C1(C)C
N=C1OC2C=CC(C2)CC12CN2
C12H19N3O
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16
35
18
37
3
0
221.149994
0.77657
81.040001
0.417386
4
3
0
0.75
10
1.407504
403.068054
0.001196
218.274673
0.005807
6.465041
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C6H10N2O2/c1-5(4-9)6-8-7-2-3-10-6/h7,9H,1-4H2
DVDSZHUSHCNMIK-UHFFFAOYSA-N
[O][C][C][=Branch1][C][=C][C][=N][N][C][C][O][Ring1][=Branch1]
OCC(=C)C1=NNCCO1
C1=NNCCO1
C6H10N2O2
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10
20
10
20
1
0
142.070007
-0.5318
53.849998
0.544543
4
2
2
0.5
7
0.004831
165.130753
0.000655
135.425049
0.002776
4.120749
GDB10_2.2M_Full
0train
InChI=1S/C7H12N2O/c1-7-2-4-8-6-9(10)5-3-7/h3,6,10H,2,4-5H2,1H3
VXIKNBALZAPLEY-UHFFFAOYSA-N
[C][C][=C][C][N][Branch1][C][O][C][=N][C][C][Ring1][=Branch2]
CC1=CCN(O)C=NCC1
C1=CCNC=NCC1
C7H12N2O
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10
22
10
22
1
0
140.089996
1.0559
35.830002
0.51048
3
1
0
0.571429
8
0.510194
162.989044
0.00079
121.469276
0.002783
3.957102
GDB10_2.2M_Full
0train
InChI=1S/C7H5NOS/c9-6-3-8-4-7-5(6)1-2-10-7/h1-4,9H
CMAVWFDMNHLUPX-UHFFFAOYSA-N
[O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][S][Ring1][Branch1]
OC1=CN=CC2=C1C=CS2
c1cc2ccsc2cn1
C7H5NOS
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10
15
11
16
2
2
151.009995
2.0019
33.119999
0.624312
3
1
0
0
8
0.00643
355.133606
0.000715
124.911774
0.002799
2.681366
thieno[3,2-d]pyridin-4-ol;4-thieno[3,2-d]pyridinol
thieno[3,2-d]pyridin-4-ol
GDB10_2.2M_Full
0train
InChI=1S/C24H14/c1-2-5-18-14-22-20(12-17(18)4-1)13-19-9-8-15-6-3-7-16-10-11-21(22)24(19)23(15)16/h1-14H
AXSJLZJXXUBRBS-UHFFFAOYSA-N
[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][P][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1]
c1ccc2cc3c(cc2c1)cc1ccc2cccc4ccc3c1c24
c1ccc2cc3c(cc2c1)cc1ccc2cccc4ccc3c1c24
C24H14
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24
38
29
43
6
6
302.109985
6.8904
0
0.211548
0
0
0
0
8
14,363.435547
1,372.909302
0.002041
193.587982
0.014864
2.023405
196-42-9
196-42-9;Naphtho[2,1,8-qra]naphthacene;Naphtho[2,3-a]pyrene;380946_ALDRICH;NAPHTHO(2,1,8-QRA)NAPHTHACENE
NIST_Full
0train
InChI=1S/C9H12O/c1-4-9-6-7(2)5-8(3)10-9/h4-5H,2,6H2,1,3H3
BMFVHFSVAUCKRR-UHFFFAOYSA-N
[C][C][=C][C][C][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][Branch2]
CC=C1CC(=C)C=C(C)O1
C=C1C=COC(=C)C1
C9H12O
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10
22
10
22
1
0
136.089996
2.7705
9.23
0.497221
1
0
0
0.333333
5
0.437048
208.768158
0.000798
101.679703
0.002717
4.0857
GDB10_2.2M_Full
0train
InChI=1S/C7H8O3/c1-4-6-5(2-9-4)3-10-7(6)8/h3-4,6H,2H2,1H3
VNEULCKAGFESCZ-UHFFFAOYSA-N
[C][C][O][C][C][=C][O][C][=Branch1][C][=O][C][Ring1][=Branch2][Ring1][=Branch1]
CC1OCC2=COC(=O)C12
O=C1OC=C2COCC12
C7H8O3
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10
18
11
19
2
0
140.050003
0.462
35.529999
0.458446
3
0
0
0.571429
7
0.009233
206.896759
0.000723
128.454132
0.002772
4.529348
GDB10_2.2M_Full
0train
InChI=1S/C6H6N2O/c1-3-6(9)8-5(2)4-7/h3H,1-2H2,(H,8,9)
RGMAUBZTFXRYJI-UHFFFAOYSA-N
[C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=C][C][#N]
C=CC(=O)NC(=C)C#N
C6H6N2O
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9
15
8
14
0
0
122.050003
0.32588
52.889999
0.423435
2
1
2
0
7
0.004158
197.593628
0.000689
117.781197
0.002374
3.643946
GDB10_2.2M_Full
0train
InChI=1S/C12H17N3O2/c1-3-5-7-6-12(10(13)14,11(15)17)9(16)8(7)4-2/h1,7-8H,4-6H2,2H3,(H3,13,14)(H2,15,17)
VTBXPZFBDFABED-UHFFFAOYSA-N
[C][C][C][C][Branch1][Ring2][C][C][#C][C][C][Branch1][=Branch1][C][Branch1][C][N][=N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][=O]
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GDB17_50M_Random_Sample_100k
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4.72762
GDB10_2.2M_Full
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InChI=1S/C6H10N2O2/c1-2-4-5(3-8-7)10-6(4)9/h3-5H,2,7H2,1H3
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10
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10
20
1
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GDB10_2.2M_Full
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24
12
26
3
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1
1
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GDB10_2.2M_Full
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COC1(CN)CC(CO)C1
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25
10
25
1
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1
6
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GDB10_2.2M_Full
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InChI=1S/C9H13N3O4S/c1-4-11-5-3-6(13)9(2,12-4)7(5)8(14)17(10,15)16/h5,7H,3H2,1-2H3,(H,11,12)(H2,10,15,16)
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CC1=NC2CC(=O)C(C)(N1)C2C(=O)S(N)(=O)=O
O=C1CC2CC1NC=N2
C9H13N3O4S
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17
30
18
31
2
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2
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0.666667
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GDB17_50M_Random_Sample_100k
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InChI=1S/C5H11N3O2/c1-9-5(2-7-3-5)10-8-4-6/h4,7H,2-3H2,1H3,(H2,6,8)
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[C][O][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][O][N][C][=N]
COC1(CNC1)ONC=N
C1CNC1
C5H11N3O2
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10
21
10
21
1
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4
3
4
0.8
7
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GDB10_2.2M_Full
0train
InChI=1S/C8H15NO/c1-3-8(2)7-6(4-9-8)5-10-7/h6-7,9H,3-5H2,1-2H3
HLRULPPTAUCQGU-UHFFFAOYSA-N
[C][C][C][Branch1][C][C][N][C][C][C][O][C][Ring1][Branch2][Ring1][Ring2]
CCC1(C)NCC2COC12
C1NCC2OCC12
C8H15NO
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10
25
11
26
2
0
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1
1
1
7
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GDB10_2.2M_Full
0train
InChI=1S/C9H17N/c1-2-8-4-3-7-10-9(8)5-6-9/h8,10H,2-7H2,1H3
FOOIEVWCBHBLLD-UHFFFAOYSA-N
[C][C][C][C][C][C][N][C][Ring1][=Branch1][C][C][Ring1][Ring1]
CCC1CCCNC11CC1
C1CCC2(CC2)NC1
C9H17N
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10
27
11
28
2
0
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1
1
1
1
6
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GDB10_2.2M_Full
0train
InChI=1S/C5H2O/c6-5-3-1-2-4-5/h1-2H
BVZWMNZGDHQTHG-UHFFFAOYSA-N
[O-1][C][=C][=C][C][=C+1][Ring1][Branch1]
[O-]C1=C=CC=[C+]1
C1=C[C+]=CC=1
C5H2O
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6
8
6
8
1
0
78.010002
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1
0
0
0
4
0.004676
136.017441
0.000613
50.679699
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7.11652
RAD-6
0train
InChI=1S/C6H6N2S/c7-3-1-2-6-8-4-5-9-6/h4-5H,3,7H2
ZQPMGDQDLRLLAF-UHFFFAOYSA-N
[N][C][C][#C][C][=N][C][=C][S][Ring1][Branch1]
NCC#CC1=NC=CS1
c1cscn1
C6H6N2S
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9
15
9
15
1
1
138.029999
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3
1
0
0.166667
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0.004272
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3-(1,3-thiazol-2-yl)prop-2-yn-1-amine;3-thiazol-2-ylprop-2-yn-1-amine;3-(2-thiazolyl)prop-2-yn-1-amine;3-thiazol-2-ylprop-2-ynylamine
3-(1,3-thiazol-2-yl)prop-2-yn-1-amine
GDB10_2.2M_Full
0train
InChI=1S/C7H11N3/c1-5(2)10-4-6(8)3-7(10)9/h3,9H,1,4,8H2,2H3
UMMIRAHOOMJHQI-UHFFFAOYSA-N
[C][C][=Branch1][C][=C][N][C][C][Branch1][C][N][=C][C][Ring1][=Branch1][=N]
CC(=C)N1CC(N)=CC1=N
N=C1C=CCN1
C7H11N3
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10
21
10
21
1
0
137.100006
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2
2
1
0.285714
6
0.007425
214.891113
0.000677
115.085197
0.0027
4.297677
GDB10_2.2M_Full
0train
InChI=1S/C7H9N/c1-2-3-4-5-6-7-8/h2,5-6H,1,7-8H2
OFIXCAHAAYRAEZ-UHFFFAOYSA-N
[N][C][C][=C][C][#C][C][=C]
NCC=CC#CC=C
C7H9N
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8
17
7
16
0
0
107.07
0.6907
26.02
0.490076
1
1
1
0.142857
5
0.004123
134.201157
0.000597
57.153629
0.001972
4.298301
GDB10_2.2M_Full
0train
InChI=1S/C7H13N3/c1-5(8)7(2)6-3-4-9-10(6)7/h4-6H,3,8H2,1-2H3
LLOICOGZCJZGNU-UHFFFAOYSA-N
[C][C][Branch1][C][N][C][Branch1][C][C][C][C][C][=N][N][Ring1][#Branch1][Ring1][Branch1]
CC(N)C1(C)C2CC=NN12
C1=NN2CC2C1
C7H13N3
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10
23
11
24
2
0
139.110001
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41.389999
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3
1
1
0.857143
7
0.013512
187.290237
0.00071
143.072159
0.002788
5.197157
GDB10_2.2M_Full
0train
InChI=1S/C8H11NO/c1-4-7(10)8(2)5-9(3)6-8/h1H,5-6H2,2-3H3
QAJVTSKEYJFEPG-UHFFFAOYSA-N
[C][N][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][C][#C]
CN1CC(C)(C1)C(=O)C#C
C1CNC1
C8H11NO
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10
21
10
21
1
0
137.080002
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2
0
1
0.625
7
0.006159
195.79335
0.000679
88.382446
0.002511
3.697891
GDB10_2.2M_Full
0train
InChI=1S/C12H22N2O2/c1-8-5-9-12(3-4-13-12)11(2,15)10(14-9)7-16-6-8/h8-10,13-15H,3-7H2,1-2H3
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[C][C][C][O][C][C][N][C][Branch1][Ring2][C][Ring1][Branch2][C][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][=Branch2][Branch1][C][C][O]
CC1COCC2NC(C1)C1(CCN1)C2(C)O
C1COCC2CC3(CCN3)C(C1)N2
C12H22N2O2
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16
38
18
40
3
0
226.169998
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53.52
0.538301
4
3
0
1
9
1.105473
288.743347
0.001022
215.859634
0.006275
6.290897
GDB17_50M_Random_Sample_100k
0train
InChI=1S/C7H13NO2/c1-9-7-6-8-4-2-3-5-10-7/h3,5,7-8H,2,4,6H2,1H3
BTRWGRPGPVLPCT-UHFFFAOYSA-N
[C][O][C][C][N][C][C][C][=C][O][Ring1][Branch2]
COC1CNCCC=CO1
C1=COCCNCC1
C7H13NO2
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10
23
10
23
1
0
143.089996
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30.49
0.578905
3
1
1
0.714286
7
0.004608
114.173737
0.00062
118.986961
0.002775
3.939708
GDB10_2.2M_Full
0train