smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1CS(=O)(=O)NC1CCC#C
|
C#CCCC1NS(=O)(=O)CC1C=C
| false
|
CCCCC1CC(C)(C)CC1CC
|
O=S1(=O)CCCN1
| 199.275
| 52.4645
| 0.5036
| 2
| 1
| 26
| 46.17
|
CCC(C)CCN=C1NC(N)=CS1
|
CCC(C)CCN=c1[nH]c(N)cs1
| false
|
CCC(C)CCCC1CCC(C)C1
|
N=c1[nH]ccs1
| 199.323
| 57.5841
| 1.9953
| 3
| 2
| 30
| 54.17
|
C=CC1C=CC2=C1C(=O)N(S2)C=C
|
C=CC1C=Cc2sn(C=C)c(=O)c21
| false
|
CCC1CC2CCC(CC)C2C1C
|
O=c1[nH]sc2c1CC=C2
| 191.255
| 56.938
| 2.3067
| 3
| 0
| 22
| 22
|
CCN(CCO)C1=C(O)C(C)=NS1
|
CCN(CCO)c1snc(C)c1O
| false
|
CCCC(CC)C1CCC(C)C1C
|
c1cnsc1
| 202.279
| 53.4886
| 0.97572
| 5
| 2
| 27
| 56.59
|
CNC(C)COC1=CC(N)=C(N)S1
|
CNC(C)COc1cc(N)c(N)s1
| false
|
CCC(C)CCC1CC(C)C(C)C1
|
c1ccsc1
| 201.295
| 57.1605
| 0.8992
| 5
| 3
| 28
| 73.3
|
CNN1C2(CC2)C(=O)COS1(=O)=O
|
CNN1C2(CC2)C(=O)COS1(=O)=O
| true
|
CCC1C(C)(C)CCC(C)C12CC2
|
O=C1COS(=O)(=O)NC12CC2
| 206.223
| 42.7425
| -1.2005
| 5
| 1
| 23
| 75.71
|
NCC1C(N1CC=C)C1=NC=CS1
|
C=CCN1C(CN)C1c1nccs1
| false
|
CCCC1C(CC)C1C1CCCC1
|
c1csc(C2CN2)n1
| 195.291
| 54.6004
| 1.0131
| 4
| 1
| 26
| 41.92
|
C#CC=COC1=NN=C2N=CSN12
|
C#CC=COc1nnc2ncsn12
| false
|
CCCCCC1CCC2CCCC12
|
c1nc2nncn2s1
| 192.203
| 47.26
| 0.7115
| 6
| 0
| 17
| 52.31
|
COC1=C(O)SC(C2NC2C)=C1O
|
COc1c(O)sc(C2NC2C)c1O
| false
|
CCC1C(C)CC(C2CC2C)C1C
|
c1csc(C2CN2)c1
| 201.247
| 49.5393
| 1.2007
| 5
| 3
| 24
| 71.63
|
OC1CNC2=C1OC1=C2NC(=O)S1
|
O=c1[nH]c2c3c(oc2s1)C(O)CN3
| false
|
CC1CC2CC3C(C)CCC3C2C1
|
O=c1[nH]c2c3c(oc2s1)CCN3
| 198.203
| 48.1612
| 0.6415
| 5
| 3
| 19
| 78.26
|
CC(C)N1C(=O)SN2CCCN=C12
|
CC(C)N1C(=O)SN2CCCN=C21
| false
|
CC(C)C1C(C)CC2CCCCC21
|
O=C1NC2=NCCCN2S1
| 199.279
| 53.587
| 1.5403
| 4
| 0
| 26
| 35.91
|
O=S1(=O)CC(CCCN1)C#CC#C
|
C#CC#CC1CCCNS(=O)(=O)C1
| false
|
CCCCC1CCCCC(C)(C)C1
|
O=S1(=O)CCCCCN1
| 197.259
| 51.1225
| -0.0476
| 2
| 1
| 24
| 46.17
|
CC=C1C(C#N)C2=C(SC=N2)C1=O
|
CC=C1C(=O)c2scnc2C1C#N
| false
|
CCC1C(C)C2CCCC2C1CC
|
C=C1Cc2ncsc2C1=O
| 190.227
| 48.5555
| 1.89288
| 4
| 0
| 19
| 53.75
|
CC(C)C12CC=NN1C2S(O)(=O)=O
|
CC(C)C12CC=NN1C2S(=O)(=O)O
| false
|
CC(C)C12CCCC1C2C(C)(C)C
|
C1=NN2CC2C1
| 204.251
| 47.8536
| 0.3002
| 4
| 1
| 25
| 69.74
|
CNC1=CC(=O)OC(=N1)S(C)(=O)=O
|
CNc1cc(=O)oc(S(C)(=O)=O)n1
| false
|
CCC1CC(C)CC(C(C)(C)C)C1
|
O=c1ccnco1
| 204.207
| 45.4295
| -0.52
| 6
| 1
| 21
| 89.27
|
CCC1=NC2=C(O1)C(=NS2)C(C)N
|
CCc1nc2snc(C(C)N)c2o1
| false
|
CCC1CC2CCC(C(C)C)C2C1
|
c1nc2sncc2o1
| 197.263
| 51.6614
| 1.8664
| 5
| 1
| 24
| 64.94
|
CN=C1N(O)C(=S)NC1=CCC#C
|
C#CCC=C1NC(=S)N(O)C1=NC
| false
|
CCCCC1CC(C)C(C)C1CC
|
C=C1NC(=S)NC1=N
| 195.247
| 54.2512
| 0.5012
| 3
| 2
| 22
| 47.86
|
CC1=CC2CCC1(O)C2NC(N)=S
|
CC1=CC2CCC1(O)C2NC(N)=S
| true
|
CC(C)CC1C2CCC1(C)C(C)C2
|
C1=CC2CCC1C2
| 198.291
| 55.1399
| 0.2892
| 2
| 3
| 27
| 58.28
|
NC(=S)NCCCC(=O)COC=O
|
NC(=S)NCCCC(=O)COC=O
| true
|
CCCCC(C)CCCCC(C)C
| 204.251
| 51.0451
| -0.6581
| 4
| 2
| 25
| 81.42
|
|
O=C1NC2=C(S1)C1CN2CCC1=O
|
O=C1CCN2CC1c1sc(=O)[nH]c12
| false
|
CC1CC2C3CCC(C)C(C3)C2C1
|
O=C1CCN2CC1c1sc(=O)[nH]c12
| 196.231
| 49.5177
| 0.3128
| 4
| 1
| 21
| 53.17
|
CC1C(CN)C2=C(Cl)C=CC(O)=C12
|
CC1c2c(O)ccc(Cl)c2C1CN
| false
|
CCC1C(C)C2C(C)CCC(C)C12
|
c1ccc2c(c1)CC2
| 197.665
| 53.3272
| 2.205
| 2
| 2
| 25
| 46.25
|
OC1CN2CC2C1C1=NC(=O)NS1
|
O=c1nc(C2C(O)CN3CC23)s[nH]1
| false
|
CC1CCC(C2C(C)CC3CC32)C1
|
O=c1nc(C2CCN3CC23)s[nH]1
| 199.235
| 46.8435
| -1.0263
| 5
| 2
| 22
| 68.99
|
CCOC1=NSC(C)=C1C(C)=CC
|
CC=C(C)c1c(OCC)nsc1C
| false
|
CCCC1CCC(C)C1C(C)CC
|
c1cnsc1
| 197.303
| 57.345
| 3.27342
| 3
| 0
| 28
| 22.12
|
CNC(C)(C#C)C1CS(=O)(=O)NO1
|
C#CC(C)(NC)C1CS(=O)(=O)NO1
| false
|
CCC(C)(CC)C1CCC(C)(C)C1
|
O=S1(=O)CCON1
| 204.251
| 48.0932
| -1.1691
| 4
| 2
| 25
| 67.43
|
CCN(C)S(=O)(=O)N(O)C(=O)CN
|
CCN(C)S(=O)(=O)N(O)C(=O)CN
| true
|
CCC(C)C(C)C(C)(C)C(C)CC
| 211.243
| 44.9107
| -1.6406
| 5
| 2
| 26
| 103.94
|
|
CC1=NC=CN1C=NS(=O)(=O)CO
|
Cc1nccn1C=NS(=O)(=O)CO
| false
|
CCC(C)(C)CCC1CCCC1C
|
c1c[nH]cn1
| 203.223
| 46.8596
| -0.65248
| 5
| 1
| 22
| 84.55
|
CON=C1SNC2=C1NCC(=C)C2
|
C=C1CNc2c([nH]sc2=NOC)C1
| false
|
CCCC1CCC2CC(C)CCC12
|
C=C1CNc2c([nH]sc2=N)C1
| 197.263
| 52.5754
| 1.0625
| 4
| 2
| 24
| 49.41
|
O=C1NSN(C(C#C)C2CO2)C1=O
|
C#CC(C1CO1)n1s[nH]c(=O)c1=O
| false
|
CCC(C1CC1)C1CCC(C)C1C
|
O=c1[nH]sn(CC2CO2)c1=O
| 198.203
| 46.8097
| -0.8288
| 5
| 1
| 19
| 67.39
|
CC1=C2NCC3(CC3)N2C(S1)=NO
|
Cc1sc(=NO)n2c1NCC21CC1
| false
|
CCC1CC(C)C2CCC3(CC3)C12
|
N=c1scc2n1C1(CC1)CN2
| 197.263
| 50.0932
| 1.06252
| 5
| 2
| 24
| 49.55
|
CCC12OC(C(=C)OC=C1)S2(=O)=O
|
C=C1OC=CC2(CC)OC1S2(=O)=O
| false
|
CCC12CCCC(C)C(C1)C2(C)C
|
C=C1OC=CC2OC1S2(=O)=O
| 202.231
| 46.1798
| 0.9214
| 4
| 0
| 23
| 52.6
|
NCC(=C)OC1=CSN=C1OC=O
|
C=C(CN)Oc1csnc1OC=O
| false
|
CCCC1CCCC1CC(C)CC
|
c1cnsc1
| 200.219
| 47.6284
| 0.5295
| 6
| 1
| 21
| 74.44
|
OS(=O)(=O)C1(OC11CCCC1)C=C
|
C=CC1(S(=O)(=O)O)OC12CCCC2
| false
|
CCC1(C(C)(C)C)CC12CCCC2
|
C1CCC2(C1)CO2
| 204.247
| 46.7606
| 1.0995
| 3
| 1
| 25
| 66.9
|
O=CNC1=NC(=NS1)C1OCC=C1
|
O=CNc1nc(C2C=CCO2)ns1
| false
|
CCCC1CCC(C2CCCC2)C1
|
C1=CC(c2ncsn2)OC1
| 197.219
| 47.4287
| 0.7339
| 5
| 1
| 20
| 64.11
|
CC1=C(C)OC2=C(C1)SC(O)=C2Cl
|
CC1=C(C)Oc2c(sc(O)c2Cl)C1
| false
|
CC1CC2CC(C)C(C)C2CC1C
|
C1=COc2ccsc2C1
| 216.689
| 53.6998
| 3.3359
| 3
| 1
| 22
| 29.46
|
S=C1NCC2=CC3(CN12)OC3C#N
|
N#CC1OC12C=C1CNC(=S)N1C2
| false
|
CCC1CC12CC1CCC(C)C1C2
|
S=C1NCC2=CC3(CO3)CN12
| 193.231
| 48.6067
| -0.26482
| 3
| 1
| 20
| 51.59
|
N=C1CS(=O)(=O)C(=CC#C)N=CN1
|
C#CC=C1N=CNC(=N)CS1(=O)=O
| false
|
CCCC1CCCC(C)CC1(C)C
|
C=C1N=CNC(=N)CS1(=O)=O
| 197.219
| 50.0572
| -0.51543
| 4
| 2
| 20
| 82.38
|
COS(=O)(=O)C(C)=C(N)C=CCN
|
COS(=O)(=O)C(C)=C(N)C=CCN
| true
|
CCCCC(C)C(C)C(C)(C)CC
| 206.267
| 51.0106
| -0.3323
| 5
| 2
| 27
| 95.41
|
|
C(CC1=NSC2=C1ON=C2)C1CO1
|
c1noc2c(CCC3CO3)nsc12
| false
|
C1CC2CCC(CCC3CC3)C2C1
|
c1noc2c(CCC3CO3)nsc12
| 196.231
| 47.742
| 1.6157
| 5
| 0
| 21
| 51.45
|
CC1=CC2=C(S1)C(C=C)C1CC2C1
|
C=CC1c2sc(C)cc2C2CC1C2
| false
|
CCC1C2CC(C2)C2CC(C)CC12
|
c1cc2c(s1)CC1CC2C1
| 190.311
| 57.459
| 3.83332
| 1
| 0
| 27
| 0
|
C=COCC1C2NS(=O)(=O)COC12
|
C=COCC1C2NS(=O)(=O)COC12
| true
|
CCCCC1C2CCC(C)(C)CC12
|
O=S1(=O)COC2CC2N1
| 205.235
| 45.2225
| -0.5794
| 4
| 1
| 24
| 64.63
|
CN=C1N(C)NS(=O)(=O)C(=C)N1C
|
C=C1N(C)C(=NC)N(C)NS1(=O)=O
| false
|
CCC1C(C)CC(C)(C)C(C)C1C
|
C=C1NC(=N)NNS1(=O)=O
| 204.255
| 50.0805
| -0.845
| 3
| 1
| 25
| 65.01
|
COC=C1OC(C)CN1S(N)(=O)=O
|
COC=C1OC(C)CN1S(N)(=O)=O
| true
|
CCCC1CC(C)CC1C(C)(C)C
|
C=C1NCCO1
| 208.239
| 45.4522
| -0.6441
| 4
| 1
| 25
| 81.86
|
CNC1=C2C=NC(N)=C(C)C2=CS1
|
CNc1scc2c(C)c(N)ncc12
| false
|
CCC1CCC2C(C)C(C)CCC12
|
c1cc2cscc2cn1
| 193.275
| 58.3161
| 2.22862
| 4
| 2
| 24
| 50.94
|
CCNC1=C2N(OC=C2C)C=C1Cl
|
CCNc1c(Cl)cn2occ(C)c12
| false
|
CCCC1C(C)CC2CCC(C)C21
|
c1cc2ccon2c1
| 198.653
| 53.5737
| 2.92592
| 3
| 1
| 24
| 29.58
|
OC12CC3CC1C1C(NS1(=O)=O)C23
|
O=S1(=O)NC2C3C4CC(C21)C3(O)C4
| false
|
CC1(C)CC2C1C1CC3CC1(C)C32
|
O=S1(=O)NC2C3C4CC3C(C4)C21
| 201.247
| 44.2853
| -0.9427
| 3
| 2
| 24
| 66.4
|
CC=C1COS(=O)(=O)CC(CO)=C1
|
CC=C1C=C(CO)CS(=O)(=O)OC1
| false
|
CCC1CCC(C)(C)CC(CC)C1
|
C=C1C=CCS(=O)(=O)OC1
| 204.247
| 48.6646
| 0.2114
| 4
| 1
| 25
| 63.6
|
CCN(CS(=O)(=O)OC)C(=N)OC
|
CCN(CS(=O)(=O)OC)C(=N)OC
| true
|
CCC(C)C(CC)CC(C)(C)CC
| 210.255
| 47.9115
| -0.17683
| 5
| 1
| 27
| 79.69
|
|
COC1=CN2C(OC3=NSC=C23)=N1
|
COc1cn2c(n1)oc1nscc12
| false
|
CCC1CC2CC3CCCC3C2C1
|
c1cn2c(n1)oc1nscc12
| 195.203
| 47.188
| 1.5456
| 6
| 0
| 18
| 52.56
|
CC1=NOC(OC2=NSC=C2Cl)=C1
|
Cc1cc(Oc2nscc2Cl)on1
| false
|
CC1CCC(CC2CCCC2C)C1
|
c1cc(Oc2ccsn2)on1
| 216.649
| 48.438
| 2.88522
| 5
| 0
| 18
| 48.15
|
CC1=NN(CC2=CNC=C2Cl)C=N1
|
Cc1ncn(Cc2c[nH]cc2Cl)n1
| false
|
CC1CCC(CC2CCCC2C)C1
|
c1ncn(Cc2cc[nH]c2)n1
| 196.641
| 49.6637
| 1.61632
| 3
| 1
| 22
| 46.5
|
CC12CC(=CC#N)C(C1O)S2(=O)=O
|
CC12CC(=CC#N)C(C1O)S2(=O)=O
| true
|
CCCC1CC2(C)C(C)C1C2(C)C
|
C=C1CC2CC1S2(=O)=O
| 199.231
| 45.4326
| -0.24332
| 4
| 1
| 22
| 78.16
|
CCCC=CC(=O)OC1=CN=NS1
|
CCCC=CC(=O)Oc1cnns1
| false
|
CCCCCC(C)CC1CCCC1
|
c1csnn1
| 198.247
| 49.592
| 1.7998
| 5
| 0
| 23
| 52.08
|
CCC(=C)C(N)CC1=NOC=C1Cl
|
C=C(CC)C(N)Cc1nocc1Cl
| false
|
CCC(C)C(C)CC1CCCC1C
|
c1cnoc1
| 200.669
| 52.6234
| 2.164
| 3
| 1
| 26
| 52.05
|
CNC(=S)N1CC(C1)C(=O)C(C)=C
|
C=C(C)C(=O)C1CN(C(=S)NC)C1
| false
|
CCC(C)C1CC(C(C)C(C)C)C1
|
C1CNC1
| 198.291
| 56.5417
| 0.5677
| 2
| 1
| 27
| 32.34
|
COC1=CC=C(S1)C#CC(=O)C=O
|
COc1ccc(C#CC(=O)C=O)s1
| false
|
CCC(C)CCC1CCC(CC)C1
|
c1ccsc1
| 194.211
| 48.82
| 0.8762
| 4
| 0
| 19
| 43.37
|
NS(=O)(=O)C1CC(=O)NN1CC#N
|
N#CCN1NC(=O)CC1S(N)(=O)=O
| false
|
CCCC1CC(C)CC1C(C)(C)C
|
O=C1CCNN1
| 204.211
| 41.9739
| -2.13852
| 5
| 2
| 21
| 116.29
|
CC(C)(CO)C=CC1=CSC(N)=N1
|
CC(C)(C=Cc1csc(N)n1)CO
| false
|
CCC(C)(C)CCC1CCC(C)C1
|
c1cscn1
| 198.291
| 56.4272
| 1.757
| 4
| 2
| 27
| 59.14
|
CC#CC(C)(C)N1C(=N)CNC1=S
|
CC#CC(C)(C)N1C(=N)CNC1=S
| true
|
CCCC(C)(C)C1C(C)CCC1C
|
N=C1CNC(=S)N1
| 195.291
| 57.6954
| 0.95567
| 2
| 2
| 26
| 39.12
|
CCC12CN(C1)CCN(O)S2(=O)=O
|
CCC12CN(CCN(O)S1(=O)=O)C2
| false
|
CCC12CC(CCC(C)C1(C)C)C2
|
O=S1(=O)NCCN2CC1C2
| 206.267
| 46.8743
| -0.5146
| 4
| 1
| 27
| 60.85
|
C#CC1OC1C1CC1C1=NSN=N1
|
C#CC1OC1C1CC1c1nnsn1
| false
|
CCC1CC1C1CC1C1CCCC1
|
C1OC1C1CC1c1nnsn1
| 193.231
| 46.046
| 0.4372
| 5
| 0
| 20
| 51.2
|
CS(=O)(=O)C(=C)C(=O)C1=NN=CS1
|
C=C(C(=O)c1nncs1)S(C)(=O)=O
| false
|
CC(C1CCCC1)C(C)C(C)(C)C
|
c1nncs1
| 218.259
| 48.2233
| 0.2791
| 6
| 0
| 19
| 76.99
|
CC1=NN(C=N1)C1=CS(=O)(=O)OC1
|
Cc1ncn(C2=CS(=O)(=O)OC2)n1
| false
|
CC1CCC(C2CCC(C)(C)C2)C1
|
O=S1(=O)C=C(n2cncn2)CO1
| 201.207
| 43.9038
| -0.25508
| 6
| 0
| 20
| 74.08
|
NC1=CC2=C(S1)C1=C(CO2)SN=N1
|
Nc1cc2c(s1)-c1nnsc1CO2
| false
|
CC1CC2CCC3CCCC3C2C1
|
c1cc2c(s1)-c1nnsc1CO2
| 211.271
| 51.9664
| 1.7412
| 6
| 1
| 18
| 61.03
|
CCNC1=C(SN=C1)N(C)C(C)=N
|
CCNc1cnsc1N(C)C(C)=N
| false
|
CCCC1CCCC1C(C)C(C)C
|
c1cnsc1
| 198.295
| 58.0814
| 2.00827
| 4
| 2
| 27
| 52.01
|
O=S(=O)(NOCC#N)C=CN1CC1
|
N#CCONS(=O)(=O)C=CN1CC1
| false
|
CCCCCC(C)(C)CCC1CC1
|
C1CN1
| 203.223
| 44.3335
| -0.85222
| 5
| 1
| 22
| 82.2
|
CCS(=O)(=O)C#CC=CC(C)(C)O
|
CCS(=O)(=O)C#CC=CC(C)(C)O
| true
|
CCC(C)(C)CCCCC(C)(C)C
| 202.275
| 52.6746
| 0.7091
| 3
| 1
| 27
| 54.37
|
|
COCC1=NC=CC(Cl)=C1N1CC1
|
COCc1nccc(Cl)c1N1CC1
| false
|
CCCC1CCCC(C)C1C1CC1
|
c1cncc(N2CC2)c1
| 198.653
| 52.173
| 1.7014
| 3
| 0
| 24
| 25.13
|
CC(=C)C12CC(N)(C1)S(=O)(=O)OC2
|
C=C(C)C12COS(=O)(=O)C(N)(C1)C2
| false
|
CC(C)C12CCC(C)(C)C(C)(C1)C2
|
O=S1(=O)OCC2CC1C2
| 203.263
| 48.2712
| 0.3577
| 4
| 1
| 26
| 69.39
|
O(C=CC1=NOC=C1)C1=NC=CS1
|
C(=Cc1ccon1)Oc1nccs1
| false
|
C1CCC(CCCC2CCCC2)C1
|
C(=Cc1ccon1)Oc1nccs1
| 194.215
| 48.279
| 2.1808
| 5
| 0
| 19
| 48.15
|
CC1(CNC(=S)NN1)C(O)CC=O
|
CC1(C(O)CC=O)CNC(=S)NN1
| false
|
CCCC(C)C1(C)CCC(C)CC1
|
S=C1NCCNN1
| 203.267
| 51.9649
| -1.3227
| 4
| 4
| 26
| 73.39
|
OC12CC1CN=C1NC(=S)N3CC213
|
OC12CC1CN=C1NC(=S)N3CC132
| false
|
CC1CC2CCC3CC3(C)C23CC13
|
S=C1NC2=NCC3CC3C23CN13
| 195.247
| 50.5295
| -0.908
| 3
| 2
| 22
| 47.63
|
O=S(=O)(C=CCC1CNC1)C1CC1
|
O=S(=O)(C=CCC1CNC1)C1CC1
| true
|
CC(C)(CCCC1CCC1)C1CC1
|
O=S(=O)(C=CCC1CNC1)C1CC1
| 201.291
| 52.0585
| 0.6868
| 3
| 1
| 28
| 46.17
|
OC1C=C(CN2C1CNC2=S)C#C
|
C#CC1=CC(O)C2CNC(=S)N2C1
| false
|
CCC1CC(C)C2CCC(C)C2C1
|
S=C1NCC2CC=CCN12
| 194.259
| 54.0175
| -0.5208
| 2
| 2
| 23
| 35.5
|
CCC1CC(C=O)C2=C(Cl)C=NN12
|
CCC1CC(C=O)c2c(Cl)cnn21
| false
|
CCC1CC(CC)C2C(C)CCC12
|
c1cc2n(n1)CCC2
| 198.653
| 49.987
| 2.1738
| 3
| 0
| 24
| 34.89
|
CC1C=COC2C3C2S(=O)(=O)CC13
|
CC1C=COC2C3C1CS(=O)(=O)C23
| false
|
CC1CCCC2C3C1CC(C)(C)C23
|
O=S1(=O)CC2CC=COC3C2C31
| 200.259
| 47.7318
| 0.578
| 3
| 0
| 25
| 43.37
|
CS(=O)(=O)C(=O)N1CC2CNCC12
|
CS(=O)(=O)C(=O)N1CC2CNCC21
| false
|
CC(C1CC2CCCC21)C(C)(C)C
|
C1NCC2NCC12
| 204.251
| 47.0935
| -0.9454
| 4
| 1
| 25
| 66.48
|
CCON(C(N)=S)C1=CCN=CN1
|
CCON(C(N)=S)C1=CCN=CN1
| true
|
CCCC(C(C)C)C1CCCCC1
|
C1=CNC=NC1
| 200.267
| 54.8281
| -0.0436
| 4
| 2
| 25
| 62.88
|
CC1CN1CC1(C)CC1S(C)(=O)=O
|
CC1CN1CC1(C)CC1S(C)(=O)=O
| true
|
CC1CC1CC1(C)CC1C(C)(C)C
|
C1CC1CN1CC1
| 203.307
| 52.3908
| 0.5137
| 3
| 0
| 30
| 37.15
|
CC(C(O)C=C)C(=C)C1=CSC=C1
|
C=CC(O)C(C)C(=C)c1ccsc1
| false
|
CCC(C)C(C)C(C)C1CCCC1
|
c1ccsc1
| 194.299
| 58.7208
| 2.9443
| 2
| 1
| 27
| 20.23
|
CC(NC1CC1CS(O)(=O)=O)=NN
|
CC(=NN)NC1CC1CS(=O)(=O)O
| false
|
CCC(C)CC1CC1CC(C)(C)C
|
C1CC1
| 207.255
| 48.7427
| -0.8556
| 4
| 3
| 26
| 104.78
|
CC1CNC(=N)N2OCS(=O)(=O)C12
|
CC1CNC(=N)N2OCS(=O)(=O)C12
| true
|
CC1CCC(C)C2C1CCC2(C)C
|
N=C1NCCC2N1OCS2(=O)=O
| 205.239
| 45.3922
| -0.89393
| 4
| 2
| 24
| 82.49
|
COS(=O)(=O)CC(=C)CN(O)C=N
|
C=C(CN(O)C=N)CS(=O)(=O)OC
| false
|
CCC(C)CC(C)CC(C)(C)CC
| 208.239
| 47.212
| -0.18293
| 5
| 2
| 25
| 90.69
|
|
CN1CC(C)=CC(=C)C(=C)S1(=O)=O
|
C=C1C=C(C)CN(C)S(=O)(=O)C1=C
| false
|
CC1CC(C)C(C)C(C)(C)C(C)C1
|
C=C1C=CCNS(=O)(=O)C1=C
| 199.275
| 53.5868
| 1.2778
| 2
| 0
| 26
| 37.38
|
CCCC1=NC(=C)C(NC(N)=S)=N1
|
C=C1N=C(CCC)N=C1NC(N)=S
| false
|
CCCC1CC(C)C(CC(C)C)C1
|
C=C1C=NC=N1
| 196.279
| 58.8391
| 0.944
| 3
| 2
| 25
| 62.77
|
CC(O)C=C(CC#C)C1=NN=NS1
|
C#CCC(=CC(C)O)c1nnns1
| false
|
CCCC(CC(C)C)C1CCCC1
|
c1nnns1
| 195.247
| 50.8118
| 0.7206
| 5
| 1
| 22
| 58.9
|
NC(=O)C1C2CCN1C1=CSC=C21
|
NC(=O)C1C2CCN1c1cscc12
| false
|
CC(C)C1C2CCC1C1CCCC12
|
c1scc2c1C1CCN2C1
| 194.259
| 52.0054
| 0.9093
| 3
| 1
| 23
| 46.33
|
CCNCC1(CC1)C1=NC=C(O)S1
|
CCNCC1(c2ncc(O)s2)CC1
| false
|
CCCCC1(C2CCC(C)C2)CC1
|
c1csc(C2CC2)n1
| 198.291
| 53.2345
| 1.4898
| 4
| 2
| 27
| 45.15
|
OCC1=CC(=CS1)N=CNCC#C
|
C#CCNC=Nc1csc(CO)c1
| false
|
CCCCCCC1CCC(CC)C1
|
c1ccsc1
| 194.259
| 55.2295
| 1.123
| 3
| 2
| 23
| 44.62
|
CC1C=CC23CNC(=S)N2C(=O)C13
|
CC1C=CC23CNC(=S)N2C(=O)C13
| true
|
CC1CCC23CCC(C)C2C(C)C13
|
O=C1C2CC=CC23CNC(=S)N13
| 194.259
| 51.9717
| 0.2776
| 2
| 1
| 23
| 32.34
|
COC(=C)CS(=O)(=O)C(C)N(C)C
|
C=C(CS(=O)(=O)C(C)N(C)C)OC
| false
|
CCC(C)CC(C)(C)C(C)C(C)C
| 207.295
| 53.0848
| 0.4689
| 4
| 0
| 30
| 46.61
|
|
C1NC11CC(C2OC12)C1=NSC=N1
|
c1nc(C2CC3(CN3)C3OC23)ns1
| false
|
C1CCC(C2CC3(CC3)C3CC23)C1
|
c1nc(C2CC3(CN3)C3OC23)ns1
| 195.247
| 46.6617
| 0.1348
| 5
| 1
| 22
| 60.25
|
COC=CC12CC1N(C=C2)C(N)=S
|
COC=CC12C=CN(C(N)=S)C1C2
| false
|
CCCCC12CCC(C(C)C)C1C2
|
C1=CC2CC2N1
| 196.275
| 54.7514
| 0.9781
| 2
| 1
| 25
| 38.49
|
CC12CC1(COC2)C#CS(C)(=O)=O
|
CC12COCC1(C#CS(C)(=O)=O)C2
| false
|
CC(C)(C)CCC12CCCC1(C)C2
|
C1OCC2CC12
| 200.259
| 48.5958
| 0.4185
| 3
| 0
| 25
| 43.37
|
CC1=CCOC(=C1)S(=O)(=O)NC=C
|
C=CNS(=O)(=O)C1=CC(C)=CCO1
| false
|
CCCC(C)(C)C1CCCC(C)C1
|
C1=CCOC=C1
| 201.247
| 50.0445
| 0.8672
| 3
| 1
| 24
| 55.4
|
CCC1=CN(OC)C2=C1C=C(N)S2
|
CCc1cn(OC)c2sc(N)cc12
| false
|
CCC1CC(CC)C2CC(C)CC12
|
c1cc2ccsc2[nH]1
| 196.275
| 56.1094
| 1.9058
| 4
| 1
| 25
| 40.18
|
OC1CC#CCNC2=CN=C(C1)S2
|
OC1CC#CCNc2cnc(s2)C1
| false
|
CC1CCCCCC2CCC(C1)C2
|
C1#CCNc2cnc(s2)CCC1
| 194.259
| 52.7075
| 0.8655
| 4
| 2
| 23
| 45.15
|
C1OC2C3CC1N=C1C=NSN1C23
|
C1=NSN2C1=NC1COC3C(C1)C32
| false
|
C1CC2CC3CCC4C(C3)C4C2C1
|
C1=NSN2C1=NC1COC3C(C1)C32
| 195.247
| 50.78
| 0.504
| 5
| 0
| 22
| 37.19
|
CS(=O)(=O)CC=NN=CC=CC#N
|
CS(=O)(=O)CC=NN=CC=CC#N
| true
|
CCCCCCCCCC(C)(C)C
| 199.235
| 51.4478
| 0.16738
| 5
| 0
| 22
| 82.65
|
|
C#CC1=COC(CC2=NSN=C2)=C1
|
C#Cc1coc(Cc2cnsn2)c1
| false
|
CCC1CCC(CC2CCCC2)C1
|
c1coc(Cc2cnsn2)c1
| 190.227
| 49.358
| 1.7032
| 4
| 0
| 19
| 38.92
|
CC(=C)C1CC(CNS1(=O)=O)=NO
|
C=C(C)C1CC(=NO)CNS1(=O)=O
| false
|
CCC1CCC(C)(C)C(C(C)C)C1
|
N=C1CCS(=O)(=O)NC1
| 204.251
| 49.363
| 0.0844
| 4
| 2
| 25
| 78.76
|
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