Datasets:
yairschiff
/
zinc250k

Dataset card Viewer Files Community
1
smiles
stringlengths
9
109
logP
float64
-6.88
8.25
qed
float64
0.11
0.95
SAS
float64
1.13
7.29
canonical_smiles
stringlengths
9
109
single_bond
int64
0
37
double_bond
int64
0
10
triple_bond
int64
0
5
aromatic_bond
int64
0
33
ring_count
int64
0
9
R3
int64
0
3
R4
int64
0
6
R5
int64
0
6
R6
int64
0
7
R7
int64
0
4
R8
int64
0
2
R9
int64
0
2
R10
int64
0
1
R12
int64
0
4
R13
int64
0
2
R14
int64
0
1
R15
int64
0
1
R18
int64
0
3
R24
int64
0
1
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1
2.5509
0.816014
2.362621
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1
11
1
0
10
3
1
0
2
0
0
0
0
0
0
0
0
0
0
0
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC
3.5179
0.709013
2.039885
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC
15
4
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
3.0074
0.732177
3.62023
CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
18
2
0
6
2
0
1
0
1
0
0
0
0
0
0
0
0
0
0
Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
3.26402
0.581659
2.426998
Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
7
1
0
22
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
0.66448
0.899339
3.86874
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
16
0
1
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1
1.3664
0.805601
2.65943
O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1
11
2
0
10
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1cccc(COc2ccc(OC)cc2CCl)c1
4.0216
0.72574
1.774789
COc1cccc(COc2ccc(OC)cc2CCl)c1
9
0
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1
3.25054
0.843359
2.571275
CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1
12
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O
3.38462
0.717404
2.602786
CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O
13
3
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1
1.4206
0.670538
2.490531
CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1
3
2
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1
4.172
0.639271
1.996713
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1
9
2
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
3.9674
0.822551
3.454758
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
16
2
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
2.376
0.839031
3.393706
C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
13
2
0
10
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1
3.6978
0.618512
2.696097
COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1
9
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1
1.15062
0.887609
3.310011
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1
14
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
3.7344
0.542446
2.683089
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
11
6
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1
2.179
0.855408
2.965874
CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1
13
1
1
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1
3.1253
0.800981
3.027424
CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1
16
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1
4.25724
0.369018
2.118306
Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1
10
1
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1
2.7306
0.780629
4.044283
CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1
7
0
0
5
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
2.447
0.799075
3.458273
COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
10
0
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
3.36
0.823102
2.673981
CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
23
2
0
0
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1
3.9602
0.77927
2.052871
CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1
15
1
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1
2.04192
0.897041
2.388637
Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1
16
2
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1
3.5823
0.757525
2.769867
C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1
17
3
0
10
3
0
0
1
1
1
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
3.1017
0.727601
2.964957
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
16
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
0.12132
0.473267
3.994428
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
18
3
0
6
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1
2.681
0.685226
2.854805
CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1
17
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
3.3035
0.863808
2.154492
O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
7
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
3.6393
0.852566
2.552227
COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
14
2
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
4.03778
0.734387
4.221271
C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
18
0
1
0
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1
4.3371
0.725853
2.971586
O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1
15
2
0
12
4
1
0
1
2
0
0
0
0
0
0
0
0
0
0
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1
0.85362
0.850648
4.214481
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1
14
1
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
4.1396
0.868832
2.176541
O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
10
1
0
11
3
0
1
1
1
0
0
0
0
0
0
0
0
0
0
C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)[C@@H]1C
2.2262
0.832943
3.597314
C[C@H]1[C@@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)CCC[C@@H]1C
14
1
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
4.4765
0.745688
2.385579
COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
11
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCN1CCC(=NNC(=O)c2ccccc2)CC1
1.8881
0.831605
2.039719
CCN1CCC(=NNC(=O)c2ccccc2)CC1
11
2
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1
2.4136
0.820135
4.05716
CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1
16
0
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1
4.43314
0.378784
3.294797
Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1
10
1
0
27
5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1
3.5508
0.54012
2.159337
c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1
5
0
0
21
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C
0.89162
0.849548
4.051689
Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C
8
0
0
10
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
-0.3379
0.696737
2.656179
CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
13
2
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12
4.7794
0.516953
1.852204
O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12
4
1
0
22
4
0
0
0
4
0
0
0
0
0
0
0
0
0
0
Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
3.16782
0.269289
3.001122
Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
12
5
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O
2.5719
0.755728
2.718156
COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O
17
2
0
6
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC
3.8373
0.635303
2.185109
COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC
16
2
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1
4.06852
0.823709
2.234676
Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1
13
3
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
4.00332
0.43175
2.177297
COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
14
3
0
17
4
0
0
2
2
0
0
0
0
0
0
0
0
0
0
O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1
2.8198
0.843147
2.279643
O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1
11
4
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1
2.9071
0.640847
3.324258
CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1
10
3
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
1.79312
0.82665
2.871894
Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
11
2
0
6
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1
2.5773
0.788487
2.266455
CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1
8
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
3.74382
0.781982
2.867686
CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
11
2
0
10
3
0
0
3
0
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21
2.0488
0.887207
4.147964
C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21
17
2
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
3.4391
0.812183
3.224234
CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
10
0
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
3.2035
0.60194
3.307342
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
16
5
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
1.84522
0.820542
4.590597
CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
16
1
0
5
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br
4.31822
0.457175
2.334316
Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br
8
1
0
21
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C
4.49304
0.435476
2.29238
CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C
10
3
0
22
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CC#CCC(=O)C1([NH+](CC)CC)CCCC1
1.2064
0.702172
4.452669
CC#CCC(=O)C1([NH+](CC)CC)CCCC1
14
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
3.0271
0.67522
2.500728
O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
20
3
0
12
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1
3.4029
0.664211
2.124799
O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1
6
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Clc1ccccc1Cn1ccnc1
2.5848
0.713619
1.867971
Clc1ccccc1Cn1ccnc1
3
0
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
1.78916
0.912921
2.344222
Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
12
3
0
12
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1
1.8073
0.855044
3.207719
C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1
20
1
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
2.4344
0.918003
2.898427
O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
16
3
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
3.76034
0.618719
2.151517
Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
12
3
0
18
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
0.69264
0.744374
3.221303
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
20
4
0
6
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1
3.6235
0.83751
2.64273
CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1
13
1
0
11
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1
2.43424
0.821704
3.364391
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1
13
0
0
6
2
1
0
0
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
0.0959
0.725413
5.186099
CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
17
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1
3.9523
0.515665
2.132037
CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1
5
2
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1
3.3861
0.891086
2.183117
CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1
9
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21
1.4495
0.731511
2.968453
O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21
8
2
0
16
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
1.0654
0.789486
3.232175
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
15
0
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1
1.5824
0.775125
2.111327
O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1
9
3
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1
1.59362
0.906336
2.467943
Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1
11
1
0
10
3
0
0
3
0
0
0
0
0
0
0
0
0
0
0
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
1.3297
0.732036
3.61212
C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
16
3
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
O=C(N[C@@H](CO)c1ccco1)c1cc(Cl)ccc1OC1CCCC1
3.7178
0.809841
2.774585
O=C(N[C@@H](CO)c1ccco1)c1cc(Cl)ccc1OC1CCCC1
14
1
0
11
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
3.84302
0.74336
2.381574
Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
8
1
0
16
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1
2.14712
0.838795
1.926293
CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1
8
2
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCC(CC)[S@](=O)CCC(=O)[O-]
0.0637
0.612832
4.391498
CCC(CC)[S@](=O)CCC(=O)[O-]
9
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1
3.8201
0.814101
1.991892
COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1
9
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
4.4546
0.611946
2.174543
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
8
2
0
17
3
0
0
0
3
0
0
0
0
0
0
0
0
0
0
CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
1.9271
0.9292
2.547228
CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
13
3
0
6
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1
3.32696
0.645847
2.167714
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1
11
1
0
17
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C
1.4629
0.883577
3.170832
C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C
14
2
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1
1.9588
0.802111
2.875976
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1
16
2
0
5
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[C@H]([NH2+]Cc1nc(Cc2ccccc2)no1)[C@@H](C)n1cccn1
1.57
0.725029
3.937529
C[C@H]([NH2+]Cc1nc(Cc2ccccc2)no1)[C@@H](C)n1cccn1
9
0
0
16
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1
0.3465
0.901742
3.639854
c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1
15
0
0
11
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
3.34824
0.694306
2.227746
CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
10
1
0
15
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1
-2.2344
0.637859
4.837948
O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1
14
4
0
0
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
1.4172
0.903395
3.662394
C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
15
2
0
6
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
1.5536
0.727858
3.960994
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
8
0
0
15
3
0
0
2
1
0
0
0
0
0
0
0
0
0
0
CC(C)c1noc(-c2cc[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)c2)n1
1.9787
0.841584
4.096947
CC(C)c1noc(-c2cc[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)c2)n1
17
1
0
11
4
1
0
1
2
0
0
0
0
0
0
0
0
0
0
O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1
2.1199
0.821682
2.354917
O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1
11
1
0
12
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1
2.5296
0.82113
2.872275
C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1
18
1
0
0
2
0
0
1
0
0
1
0
0
0
0
0
0
0
0
COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
2.9006
0.650025
2.966996
COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
14
2
0
17
4
0
0
1
3
0
0
0
0
0
0
0
0
0
0
COc1cc(CNC(=O)c2occc2Br)ccn1
2.3757
0.941966
2.387129
COc1cc(CNC(=O)c2occc2Br)ccn1
7
1
0
11
2
0
0
1
1
0
0
0
0
0
0
0
0
0
0
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
4.82532
0.54359
2.323268
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
11
3
0
12
3
0
0
1
2
0
0
0
0
0
0
0
0
0
0