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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=C2SC=C(O)C2=CN1
|
Nc1[nH]cc2c(O)csc12
| false |
CC1CCC2C(C)CCC12
|
c1cc2c[nH]cc2s1
| 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
CON(C)C(=S)NN1CC1
|
CON(C)C(=S)NN1CC1
| true |
CCC(C)C(C)CC1CC1
|
C1CN1
| 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.51 |
CC(C)(C)C1=NSC=C1Cl
|
CC(C)(C)c1nscc1Cl
| false |
CC1CCCC1C(C)(C)C
|
c1cnsc1
| 175.684 | 45.824 | 3.094 | 2 | 0 | 20 | 12.89 |
C=C1CNC(=S)NN=CO1
|
C=C1CNC(=S)NN=CO1
| true |
CC1CCCCC(C)CC1
|
C=C1CNC(=S)NN=CO1
| 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CC1C(=C)C=CCS1(=O)=O
|
C=C1C=CCS(=O)(=O)C1C
| false |
CC1CCCC(C)(C)C1C
|
C=C1C=CCS(=O)(=O)C1
| 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
OC(CC#N)C1=CSC=N1
|
N#CCC(O)c1cscn1
| false |
CCCC(C)C1CCCC1
|
c1cscn1
| 154.194 | 37.3038 | 1.09018 | 4 | 1 | 16 | 56.91 |
CN(C)C(=S)N1CC1CO
|
CN(C)C(=S)N1CC1CO
| true |
CCC1CC1C(C)C(C)C
|
C1CN1
| 160.242 | 43.8648 | -0.4906 | 2 | 1 | 22 | 26.48 |
CC1=C(NC(=O)S1)N1CC1
|
Cc1sc(=O)[nH]c1N1CC1
| false |
CC1CC(C)C(C2CC2)C1
|
O=c1[nH]c(N2CC2)cs1
| 156.21 | 41.8897 | 0.56482 | 3 | 1 | 18 | 35.87 |
CNCC1=C(C)C=C(N)S1
|
CNCc1sc(N)cc1C
| false |
CCCC1CC(C)CC1C
|
c1ccsc1
| 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
OC1=CN2N=CCC2=C1Cl
|
Oc1cn2c(c1Cl)CC=N2
| false |
CC1CC2CCCC2C1C
|
C1=Nn2cccc2C1
| 156.572 | 38.7008 | 1.2371 | 3 | 1 | 15 | 37.52 |
NN(C=O)C1=C(N)SC=C1
|
Nc1sccc1N(N)C=O
| false |
CCC(C)C1CCCC1C
|
c1ccsc1
| 157.198 | 41.4618 | 0.1668 | 4 | 2 | 17 | 72.35 |
CC=CCN(N=C)C(N)=S
|
C=NN(CC=CC)C(N)=S
| false |
CCCCC(CC)C(C)C
| 157.242 | 47.8544 | 0.7237 | 2 | 1 | 21 | 41.62 |
|
NCCC1=CC=CC=C1Cl
|
NCCc1ccccc1Cl
| false |
CCCC1CCCCC1C
|
c1ccccc1
| 155.628 | 44.2104 | 1.8412 | 1 | 1 | 20 | 26.02 |
CNCC1=C(OC)SN=C1
|
CNCc1cnsc1OC
| false |
CCCC1CCCC1CC
|
c1cnsc1
| 158.226 | 41.4297 | 0.8711 | 4 | 1 | 20 | 34.15 |
CC1OC1C1=C(O)SC=C1
|
CC1OC1c1ccsc1O
| false |
CC1CCCC1C1CC1C
|
c1cc(C2CO2)cs1
| 156.206 | 39.2718 | 1.9135 | 3 | 1 | 18 | 32.76 |
CC1NC2CS(=O)(=O)CC12
|
CC1NC2CS(=O)(=O)CC12
| true |
CC1CC2CC(C)(C)CC12
|
O=S1(=O)CC2CNC2C1
| 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
CNNS(=O)(=O)C=CC#N
|
CNNS(=O)(=O)C=CC#N
| true |
CCCCC(C)(C)CCC
| 161.186 | 35.8682 | -0.92252 | 4 | 2 | 17 | 81.99 |
|
CN1CC(=O)C2=NSC=C12
|
CN1CC(=O)c2nscc21
| false |
CC1CC(C)C2CCCC12
|
O=C1CNc2csnc21
| 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 33.2 |
O=CC1=CN2C=NSC2=C1
|
O=Cc1cc2sncn2c1
| false |
CCC1CC2CCCC2C1
|
c1cc2sncn2c1
| 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
C=C1CC2=C(SN=C2)C1=C
|
C=C1Cc2cnsc2C1=C
| false |
CC1CC2CCCC2C1C
|
C=C1Cc2cnsc2C1=C
| 149.218 | 43.992 | 2.2686 | 2 | 0 | 17 | 12.89 |
C=C1C=COC2=C1SN=N2
|
C=C1C=COc2nnsc21
| false |
CC1CCCC2CCCC12
|
C=C1C=COc2nnsc21
| 152.178 | 38.711 | 1.4574 | 4 | 0 | 14 | 35.01 |
S=C1NCC2C(C#N)N2N1
|
N#CC1C2CNC(=S)NN12
| false |
CCC1C2CCC(C)CC12
|
S=C1NCC2CN2N1
| 154.198 | 38.7644 | -1.04452 | 3 | 2 | 16 | 50.86 |
C=CC(=O)NC1=CSN=C1
|
C=CC(=O)Nc1cnsc1
| false |
CCC(C)CC1CCCC1
|
c1cnsc1
| 154.194 | 40.9407 | 1.2676 | 3 | 1 | 16 | 41.99 |
C1OC2=CSN=C2C2NC12
|
c1snc2c1OCC1NC21
| false |
C1CC2CCC3CC3C2C1
|
c1snc2c1OCC1NC21
| 154.194 | 37.2737 | 0.5484 | 4 | 1 | 16 | 44.06 |
CC1=CN2SC=CC2=C1N
|
Cc1cn2sccc2c1N
| false |
CC1CC2CCCC2C1C
|
c1cc2ccsn2c1
| 152.222 | 44.4234 | 1.89142 | 3 | 1 | 18 | 30.43 |
CN=C1SNC=C1C(C)=C
|
C=C(C)c1c[nH]sc1=NC
| false |
CCC1CCCC1C(C)C
|
N=c1cc[nH]s1
| 154.238 | 44.8647 | 1.6398 | 2 | 1 | 20 | 28.15 |
OC(C=C)C1=CSC(=O)N1
|
C=CC(O)c1csc(=O)[nH]1
| false |
CCC(C)C1CCC(C)C1
|
O=c1[nH]ccs1
| 157.194 | 40.0965 | 0.6558 | 3 | 2 | 17 | 53.09 |
CONC(=S)N(C=C)N=C
|
C=CN(N=C)C(=S)NOC
| false |
CCCC(C)C(CC)CC
| 159.214 | 44.3277 | 0.4834 | 3 | 1 | 19 | 36.86 |
|
CC1=CC(O)=CC(Cl)=C1Cl
|
Cc1cc(O)cc(Cl)c1Cl
| false |
CC1CC(C)C(C)C(C)C1
|
c1ccccc1
| 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
NCC1=C(C=NS1)C1CN1
|
NCc1sncc1C1CN1
| false |
CCC1CCCC1C1CC1
|
c1nscc1C1CN1
| 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 60.85 |
CC(=C)S(=O)(=O)CNN=C
|
C=NNCS(=O)(=O)C(=C)C
| false |
CCCCC(C)(C)C(C)C
| 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 |
|
C=C1C2CC2C(=C)S1(=O)=O
|
C=C1C2CC2C(=C)S1(=O)=O
| true |
CC1C2CC2C(C)C1(C)C
|
C=C1C2CC2C(=C)S1(=O)=O
| 156.206 | 38.7968 | 1.0783 | 2 | 0 | 18 | 34.14 |
NC1=CC=C(O)C(Cl)=C1Cl
|
Nc1ccc(O)c(Cl)c1Cl
| false |
CC1CCC(C)C(C)C1C
|
c1ccccc1
| 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CC1=NC(NC2CC2)=NS1
|
Cc1nc(NC2CC2)ns1
| false |
CC1CCC(CC2CC2)C1
|
c1nc(NC2CC2)ns1
| 155.226 | 41.2907 | 1.42082 | 4 | 1 | 19 | 37.81 |
CNC(=S)N1N=CC=C1O
|
CNC(=S)n1nccc1O
| false |
CCC(C)C1CCCC1C
|
c1cn[nH]c1
| 157.198 | 40.9475 | -0.0589 | 4 | 2 | 17 | 50.08 |
NCC1=CCCOS1(=O)=O
|
NCC1=CCCOS1(=O)=O
| true |
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCCO1
| 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
NCCC1=NC(N)=C(O)S1
|
NCCc1nc(N)c(O)s1
| false |
CCCC1CC(C)C(C)C1
|
c1cscn1
| 159.214 | 40.9496 | -0.0679 | 5 | 3 | 19 | 85.16 |
COCC1=C(CO)C=NS1
|
COCc1sncc1CO
| false |
CCCC1CCCC1CC
|
c1cnsc1
| 159.21 | 38.7498 | 0.7818 | 4 | 1 | 19 | 42.35 |
CNS(=O)(=O)C1OC1CN
|
CNS(=O)(=O)C1OC1CN
| true |
CCC1CC1C(C)(C)CC
|
C1CO1
| 166.202 | 35.6949 | -1.7808 | 4 | 2 | 20 | 84.72 |
CC12CC1N1SC=NC1=N2
|
CC12CC1N1SC=NC1=N2
| true |
CC12CC3CCCC3C1C2
|
C1=NC2=NC3CC3N2S1
| 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
CC1C2NC2CNS1(=O)=O
|
CC1C2NC2CNS1(=O)=O
| true |
CC1C2CC2CCC1(C)C
|
O=S1(=O)CC2NC2CN1
| 162.214 | 37.0962 | -1.3517 | 3 | 2 | 20 | 68.11 |
OC1CC2NC(=S)NCC12
|
OC1CC2NC(=S)NCC12
| true |
CC1CCC2C(C)CC2C1
|
S=C1NCC2CCC2N1
| 158.226 | 41.6382 | -0.7865 | 2 | 3 | 20 | 44.29 |
CC=CC1=C(O)SC(N)=C1
|
CC=Cc1cc(N)sc1O
| false |
CCCC1CC(C)CC1C
|
c1ccsc1
| 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
CN1C(CNC1=S)C(C)=O
|
CC(=O)C1CNC(=S)N1C
| false |
CC(C)C1CCC(C)C1C
|
S=C1NCCN1
| 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
CONC(=S)N1CCC=N1
|
CONC(=S)N1CCC=N1
| true |
CCCC(C)C1CCCC1
|
C1=NNCC1
| 159.214 | 42.5577 | 0.1138 | 3 | 1 | 19 | 36.86 |
NC1=CSC2=C1NC(=N)O2
|
N=c1[nH]c2c(N)csc2o1
| false |
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2ccsc2o1
| 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
NCC#CC1=C(Cl)C=CS1
|
NCC#Cc1sccc1Cl
| false |
CCCCC1CCCC1C
|
c1ccsc1
| 171.652 | 45.2614 | 1.7117 | 2 | 1 | 16 | 26.02 |
C=C1CCS(=O)(=O)C(=O)N1
|
C=C1CCS(=O)(=O)C(=O)N1
| true |
CC1CCC(C)(C)C(C)C1
|
C=C1CCS(=O)(=O)C(=O)N1
| 161.182 | 36.0755 | 0.0282 | 3 | 1 | 17 | 63.24 |
CC1NC(=O)C(C)S1(=O)=O
|
CC1NC(=O)C(C)S1(=O)=O
| true |
CC1CC(C)C(C)(C)C1C
|
O=C1CS(=O)(=O)CN1
| 163.198 | 35.9865 | -0.7345 | 3 | 1 | 19 | 63.24 |
CC1=CS(=O)(=O)NC2CC12
|
CC1=CS(=O)(=O)NC2CC12
| true |
CC1CC(C)(C)CC2CC12
|
O=S1(=O)C=CC2CC2N1
| 159.21 | 37.7075 | 0.2117 | 2 | 1 | 19 | 46.17 |
CC1=C(O)C(=O)C(Cl)=CN1
|
Cc1[nH]cc(Cl)c(=O)c1O
| false |
CC1CCC(C)C(C)C1C
|
O=c1cc[nH]cc1
| 159.572 | 38.4745 | 1.04232 | 2 | 2 | 16 | 53.09 |
OCC1=C2C=CSC2=NS1
|
OCc1snc2sccc12
| false |
CCC1CCC2CCCC12
|
c1cc2csnc2s1
| 171.246 | 43.4198 | 1.8501 | 4 | 1 | 15 | 33.12 |
ON=C1C=CC=CS1(=O)=O
|
O=S1(=O)C=CC=CC1=NO
| false |
CCC1CCCCC1(C)C
|
N=C1C=CC=CS1(=O)=O
| 159.166 | 36.4213 | 0.2724 | 4 | 1 | 15 | 66.73 |
CN1CCC1CNC(N)=S
|
CN1CCC1CNC(N)=S
| true |
CC(C)CCC1CCC1C
|
C1CNC1
| 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CC1CNC(=S)N(C)N=C1
|
CC1C=NN(C)C(=S)NC1
| false |
CC1CCC(C)C(C)CC1
|
S=C1NCCC=NN1
| 157.242 | 46.0197 | 0.4282 | 2 | 1 | 21 | 27.63 |
COC1C(NS1(=O)=O)C#C
|
C#CC1NS(=O)(=O)C1OC
| false |
CCC1CC(C)(C)C1CC
|
O=S1(=O)CCN1
| 161.182 | 35.4735 | -1.1063 | 3 | 1 | 17 | 55.4 |
O=S1(=O)NC2=CN=NC=C12
|
O=S1(=O)Nc2cnncc21
| false |
CC1(C)CC2CCCCC21
|
O=S1(=O)Nc2cnncc21
| 157.154 | 32.8405 | -0.4092 | 4 | 1 | 13 | 71.95 |
O=CC1=CS(=O)(=O)NCC1
|
O=CC1=CS(=O)(=O)NCC1
| true |
CCC1CCCC(C)(C)C1
|
O=S1(=O)C=CCCN1
| 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CC(O)(CN)C1=CC=NS1
|
CC(O)(CN)c1ccns1
| false |
CCC(C)(C)C1CCCC1
|
c1cnsc1
| 158.226 | 40.7392 | 0.3093 | 4 | 2 | 20 | 59.14 |
C(OC1=CC=CS1)C1CN1
|
c1csc(OCC2CN2)c1
| false |
C1CCC(CCC2CC2)C1
|
c1csc(OCC2CN2)c1
| 155.222 | 41.6047 | 1.0987 | 3 | 1 | 19 | 31.17 |
NCC1=C2C=NOC2=NS1
|
NCc1snc2oncc12
| false |
CCC1CCC2CCCC12
|
c1noc2nscc12
| 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
O=CC12CN1N=CS2(=O)=O
|
O=CC12CN1N=CS2(=O)=O
| true |
CCC12CC1CCC2(C)C
|
O=S1(=O)C=NN2CC21
| 160.154 | 32.9128 | -1.4311 | 5 | 0 | 14 | 66.58 |
O=S1(=O)NN=C2C=COC12
|
O=S1(=O)NN=C2C=COC21
| false |
CC1(C)CCC2CCCC21
|
O=S1(=O)NN=C2C=COC21
| 160.154 | 33.5035 | -0.8546 | 4 | 1 | 14 | 67.76 |
CC(C)C1=C(CO)SN=N1
|
CC(C)c1nnsc1CO
| false |
CCC1CCCC1C(C)C
|
c1csnn1
| 158.226 | 39.9208 | 1.1538 | 4 | 1 | 20 | 46.01 |
CC12CN1C(=O)NS2(=O)=O
|
CC12CN1C(=O)NS2(=O)=O
| true |
CC1CC(C)(C)C2(C)CC12
|
O=C1NS(=O)(=O)C2CN12
| 162.17 | 32.5625 | -0.9288 | 3 | 1 | 16 | 66.25 |
C=C1CS(=O)(=O)CC2CC12
|
C=C1CS(=O)(=O)CC2CC12
| true |
CC1CC(C)(C)CC2CC12
|
C=C1CS(=O)(=O)CC2CC12
| 158.222 | 39.3908 | 0.6071 | 2 | 0 | 20 | 34.14 |
CC#CC1(C)CNS1(=O)=O
|
CC#CC1(C)CNS1(=O)=O
| true |
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCN1
| 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
C=NN=CC1=CC(=O)NS1
|
C=NN=Cc1cc(=O)[nH]s1
| false |
CCCCC1CCC(C)C1
|
O=c1ccs[nH]1
| 155.182 | 42.0827 | 0.4709 | 4 | 1 | 15 | 57.58 |
CNS(=O)(=O)N(C)C(C)C
|
CNS(=O)(=O)N(C)C(C)C
| true |
CCC(C)(C)C(C)C(C)C
| 166.246 | 40.8785 | -0.2092 | 2 | 1 | 24 | 49.41 |
|
O=S(=O)(C#N)C1=NNC=C1
|
N#CS(=O)(=O)c1cc[nH]n1
| false |
CCC(C)(C)C1CCCC1
|
c1cn[nH]c1
| 157.154 | 31.3865 | -0.33552 | 4 | 1 | 13 | 86.61 |
CNN1C=C(C)CNC1=S
|
CNN1C=C(C)CNC1=S
| true |
CCC1CC(C)CCC1C
|
S=C1NC=CCN1
| 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
CC(C)C1COS(=O)(=O)C1
|
CC(C)C1COS(=O)(=O)C1
| true |
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CCCO1
| 164.226 | 38.0668 | 0.6186 | 3 | 0 | 22 | 43.37 |
CN(C=CCN)S(N)(=O)=O
|
CN(C=CCN)S(N)(=O)=O
| true |
CCCCC(C)C(C)(C)C
| 165.218 | 39.0646 | -1.4059 | 3 | 2 | 21 | 89.42 |
|
CNC1=NOC2=NSC=C12
|
CNc1noc2nscc12
| false |
CCC1CCC2CCCC12
|
c1noc2nscc12
| 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CC1=NN2CC(O)C2=C1Cl
|
Cc1nn2c(c1Cl)C(O)C2
| false |
CC1CC2CC(C)C2C1C
|
c1cc2n(n1)CC2
| 158.588 | 36.9338 | 0.89192 | 3 | 1 | 17 | 38.05 |
CCC1OCS(=O)(=O)C1C
|
CCC1OCS(=O)(=O)C1C
| true |
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCOC1
| 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
S1C=C(N=N1)C1C=CC=C1
|
C1=CC(c2csnn2)C=C1
| false |
C1CCC(C2CCCC2)C1
|
C1=CC(c2csnn2)C=C1
| 150.206 | 40.93 | 1.7477 | 3 | 0 | 16 | 25.78 |
N#CC1=CN=C2SN=CN12
|
N#Cc1cnc2sncn12
| false |
CCC1CCC2CCCC12
|
c1cn2cnsc2n1
| 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC1=C(Cl)C(O)=C(N1)C#C
|
C#Cc1[nH]c(C)c(Cl)c1O
| false |
CCC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 155.584 | 40.1395 | 1.66342 | 1 | 2 | 16 | 36.02 |
NC(=S)NCCC(O)C#C
|
C#CC(O)CCNC(N)=S
| false |
CCC(C)CCCC(C)C
| 158.226 | 44.2449 | -0.7962 | 2 | 3 | 20 | 58.28 |
|
ON=CN1CC2=NSC=C12
|
ON=CN1Cc2nscc21
| false |
CCCC1CC2CCCC12
|
c1snc2c1NC2
| 155.182 | 38.5755 | 0.8806 | 4 | 1 | 15 | 48.72 |
CON=C1SN(C)C=C1N
|
CON=c1sn(C)cc1N
| false |
CCCC1CC(C)CC1C
|
N=c1cc[nH]s1
| 159.214 | 40.2744 | 0.1309 | 5 | 1 | 19 | 52.54 |
CS(=O)(=O)N1CC=CC1=N
|
CS(=O)(=O)N1CC=CC1=N
| true |
CC1CCCC1C(C)(C)C
|
N=C1C=CCN1
| 160.198 | 38.4165 | -0.20493 | 3 | 1 | 18 | 61.23 |
CC1=C(Cl)C=C(NC=O)S1
|
Cc1sc(NC=O)cc1Cl
| false |
CCCC1CC(C)C(C)C1
|
c1ccsc1
| 175.64 | 43.7527 | 2.27822 | 2 | 1 | 16 | 29.1 |
N=CN1OCC=CS1(=O)=O
|
N=CN1OCC=CS1(=O)=O
| true |
CCC1CCCCC1(C)C
|
O=S1(=O)C=CCON1
| 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
N#CC1=C2C=NSN2C=N1
|
N#Cc1ncn2sncc12
| false |
CCC1CCC2CCCC12
|
c1ncn2sncc12
| 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC#CCOCS(N)(=O)=O
|
CC#CCOCS(N)(=O)=O
| true |
CCCCCCC(C)(C)C
| 163.198 | 37.3762 | -0.7277 | 3 | 1 | 19 | 69.39 |
|
CCC1(N)C=NNS1(=O)=O
|
CCC1(N)C=NNS1(=O)=O
| true |
CCC1(C)CCCC1(C)C
|
O=S1(=O)CC=NN1
| 163.202 | 37.7569 | -1.0298 | 4 | 2 | 19 | 84.55 |
CC#CS(=O)(=O)OCCN
|
CC#CS(=O)(=O)OCCN
| true |
CCCCC(C)(C)CCC
| 163.198 | 37.3762 | -0.7277 | 4 | 1 | 19 | 69.39 |
|
CC(O)C1=CS(=O)(=O)OC1
|
CC(O)C1=CS(=O)(=O)OC1
| true |
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)C=CCO1
| 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
COC(C#CC)S(O)(=O)=O
|
CC#CC(OC)S(=O)(=O)O
| false |
CCCC(CC)C(C)(C)C
| 164.182 | 35.7956 | -0.13 | 3 | 1 | 18 | 63.6 |
|
O=S1(=O)C=NN2C=CN=C12
|
O=S1(=O)C=Nn2ccnc21
| false |
CC1(C)CCC2CCCC21
|
O=S1(=O)C=Nn2ccnc21
| 157.154 | 33.3028 | -0.5382 | 5 | 0 | 13 | 64.32 |
ClC1=CN(N=C1)C(=C)C#N
|
C=C(C#N)n1cc(Cl)cn1
| false |
CCC(C)C1CCC(C)C1
|
c1cn[nH]c1
| 153.572 | 38.18 | 1.53078 | 3 | 0 | 14 | 41.61 |
NCC1=NSC(C=C)=C1N
|
C=Cc1snc(CN)c1N
| false |
CCC1CCC(CC)C1C
|
c1cnsc1
| 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
CS(=O)(=O)C1=CC=CC=N1
|
CS(=O)(=O)c1ccccn1
| false |
CC(C)(C)C1CCCCC1
|
c1ccncc1
| 157.194 | 37.3468 | 0.4851 | 3 | 0 | 17 | 47.03 |
CCNS(=O)(=O)CN1CC1
|
CCNS(=O)(=O)CN1CC1
| true |
CCCC(C)(C)CC1CC1
|
C1CN1
| 164.23 | 39.0365 | -0.8012 | 3 | 1 | 22 | 49.18 |
N=C1SNC(=N1)C1CCC1
|
N=c1nc(C2CCC2)[nH]s1
| false |
CC1CCC(C2CCC2)C1
|
N=c1nc(C2CCC2)[nH]s1
| 155.226 | 38.9114 | 1.21817 | 3 | 2 | 19 | 52.53 |
CCCC1=NNC(=S)NC1
|
CCCC1=NNC(=S)NC1
| true |
CCCC1CCC(C)CC1
|
S=C1NCC=NN1
| 157.242 | 46.0794 | 0.6202 | 2 | 2 | 21 | 36.42 |
NC1CC1N1C=CSC1=O
|
NC1CC1n1ccsc1=O
| false |
CC1CCCC1C1CC1C
|
O=c1sccn1C1CC1
| 156.21 | 40.2084 | 0.1819 | 4 | 1 | 18 | 48.02 |
CC1(CC2=NSN=C12)C=C
|
C=CC1(C)Cc2nsnc21
| false |
CCC1(C)CC2CCCC21
|
C1Cc2nsnc21
| 152.222 | 41.162 | 1.5379 | 3 | 0 | 18 | 25.78 |
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