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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CCNCC1=NSN=C1 | O=CCNCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.198 | 37.6797 | -0.1734 | 5 | 1 | 17 | 54.88 |
CNC1=C(Cl)C(CO)=NN1 | CNc1[nH]nc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 161.592 | 39.0672 | 0.5971 | 3 | 3 | 18 | 60.94 |
OC1=CNC(CC=O)=C1Cl | O=CCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 37.2355 | 1.1151 | 2 | 2 | 16 | 53.09 |
C=NN=C1CCS(=O)(=O)N1 | C=NN=C1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)N1 | 161.186 | 38.5235 | -0.6764 | 4 | 1 | 17 | 70.89 |
O=CC1=NCCNC(=S)N1 | O=CC1=NCCNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=NCCN1 | 157.198 | 42.1024 | -0.9385 | 3 | 2 | 17 | 53.49 |
CC=C1CC2=NSN=C2O1 | CC=C1Cc2nsnc2O1 | false | CCC1CC2CCCC2C1 | C=C1Cc2nsnc2O1 | 154.194 | 37.998 | 1.3768 | 4 | 0 | 16 | 35.01 |
CNC1=CS(=O)(=O)NOC1 | CNC1=CS(=O)(=O)NOC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCON1 | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
CC(N)(C=C)C1=CC=CS1 | C=CC(C)(N)c1cccs1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 153.25 | 46.0554 | 2.108 | 2 | 1 | 21 | 26.02 |
O=S1(=O)NCC2NC2CN1 | O=S1(=O)NCC2NC2CN1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)NCC2NC2CN1 | 163.202 | 35.6369 | -2.2356 | 3 | 3 | 19 | 80.14 |
CN1SC(=NN)C(CO)=C1 | Cn1cc(CO)c(=NN)s1 | false | CCC1CC(C)CC1CC | N=c1cc[nH]s1 | 159.214 | 38.9632 | -0.6467 | 5 | 2 | 19 | 63.54 |
O=CC=NN1CCNC1=S | O=CC=NN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
OCCC=CC1=CN=NS1 | OCCC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
ON=CCCC1=CC=CS1 | ON=CCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 42.9185 | 2.1407 | 3 | 1 | 19 | 32.59 |
CNC(=N)C1=CNSC1=O | CNC(=N)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.198 | 40.8281 | -0.01883 | 3 | 3 | 17 | 68.74 |
S=C1NCC(=NN1)C1CC1 | S=C1NCC(C2CC2)=NN1 | false | CC1CCC(C2CC2)CC1 | S=C1NCC(C2CC2)=NN1 | 155.226 | 43.8954 | 0.2301 | 2 | 2 | 19 | 36.42 |
C1CCC2=C(NC1)SC=C2 | c1cc2c(s1)NCCCC2 | false | C1CCC2CCCC2CC1 | c1cc2c(s1)NCCCC2 | 153.25 | 45.7467 | 2.4963 | 2 | 1 | 21 | 12.03 |
CC=C(CO)C1=NSN=C1 | CC=C(CO)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CON1C=C(Cl)C(=C1)C#N | COn1cc(Cl)c(C#N)c1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 156.572 | 36.661 | 1.07158 | 3 | 0 | 15 | 37.95 |
CC1NC1CCS(N)(=O)=O | CC1NC1CCS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 82.1 |
CN=C1N(O)C(=S)NC1=C | C=C1NC(=S)N(O)C1=NC | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 157.198 | 41.8582 | 0.1077 | 3 | 2 | 17 | 47.86 |
N=C1CS(=O)(=O)CCNN1 | N=C1CS(=O)(=O)CCNN1 | true | CC1CCCCC(C)(C)C1 | N=C1CS(=O)(=O)CCNN1 | 163.202 | 37.5189 | -1.51373 | 4 | 3 | 19 | 82.05 |
OC12CC1CS(=O)(=O)OC2 | O=S1(=O)CC2CC2(O)CO1 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CC2CC2CO1 | 164.182 | 32.7956 | -0.9026 | 4 | 1 | 18 | 63.6 |
S=C1NN=CCC(N1)C#C | C#CC1CC=NNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NCCC=NN1 | 153.21 | 44.5994 | -0.1582 | 2 | 2 | 17 | 36.42 |
OC1=C(C=C(S1)C#N)C#C | C#Cc1cc(C#N)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.174 | 38.6338 | 1.30668 | 3 | 1 | 13 | 44.02 |
CN1C=C(O)SC1=NC=N | Cn1cc(O)sc1=NC=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 39.3015 | 0.29997 | 4 | 2 | 17 | 61.37 |
COCC1=CS(=O)(=O)OC1 | COCC1=CS(=O)(=O)OC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
O=C1OC2CCC2S1(=O)=O | O=C1OC2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=C1OC2CCC2S1(=O)=O | 162.166 | 32.2108 | 0.0824 | 4 | 0 | 16 | 60.44 |
OCC1=C(CC=C)C=NS1 | C=CCc1cnsc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
CN=CNC1=CC(N)=CS1 | CN=CNc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 46.7701 | 1.4003 | 3 | 2 | 19 | 50.41 |
CCC1=C(Cl)C=C(N1)OC | CCc1[nH]c(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 159.616 | 41.7327 | 2.2391 | 1 | 1 | 20 | 25.02 |
CC1NC1C1=C(C)SN=N1 | Cc1snnc1C1NC1C | false | CC1CCCC1C1CC1C | c1snnc1C1CN1 | 155.226 | 39.9847 | 0.87932 | 4 | 1 | 19 | 47.72 |
NC(=S)N1CC2CCCC12 | NC(=S)N1CC2CCCC21 | false | CC(C)C1CC2CCCC21 | C1CC2CNC2C1 | 156.254 | 44.6204 | 0.7143 | 1 | 1 | 22 | 29.26 |
CC1=CSC(N1)=NC(N)=O | Cc1csc(=NC(N)=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.5531 | 0.36402 | 2 | 2 | 17 | 71.24 |
N1C=CC2=C(SC=C2)N=C1 | C1=Cc2ccsc2N=CN1 | false | C1CCC2CCCC2CC1 | C1=Cc2ccsc2N=CN1 | 150.206 | 44.6407 | 1.9818 | 3 | 1 | 16 | 24.39 |
CCC(=C)NC(=S)N(C)O | C=C(CC)NC(=S)N(C)O | false | CCC(C)CC(C)C(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
C1C=CCC1C1=CN=NS1 | C1=CCC(c2cnns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2cnns2)C1 | 152.222 | 41.024 | 1.9717 | 3 | 0 | 18 | 25.78 |
CC1CN(C(N)=S)C(=O)N1 | CC1CN(C(N)=S)C(=O)N1 | true | CC1CC(C)C(C(C)C)C1 | O=C1NCCN1 | 159.214 | 41.4851 | -0.3563 | 2 | 2 | 19 | 58.36 |
CC(=C)S(=O)(=O)N1CCC1 | C=C(C)S(=O)(=O)N1CCC1 | false | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
C=NNC(=S)N1CC1C=O | C=NNC(=S)N1CC1C=O | true | CCCC(C)C1CC1CC | C1CN1 | 157.198 | 41.8407 | -0.6404 | 3 | 1 | 17 | 44.47 |
CC1=CS(=O)(=O)CN2CC12 | CC1=CS(=O)(=O)CN2CC12 | true | CC1CC(C)(C)CC2CC12 | O=S1(=O)C=CC2CN2C1 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
NS(=O)(=O)C1(CNC1)C#N | N#CC1(S(N)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 161.186 | 34.3209 | -1.85952 | 4 | 2 | 17 | 95.98 |
CCC#CS(=O)(=O)C=CN | CCC#CS(=O)(=O)C=CN | true | CCCCC(C)(C)CCC | 159.21 | 40.3142 | 0.202 | 3 | 1 | 19 | 60.16 | |
C1CN2C=CSC2=NN=C1 | C1=CN2CCC=NN=C2S1 | false | C1CCC2CCCC2CC1 | C1=CN2CCC=NN=C2S1 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CCC1=CSN=C1COC | CCc1csnc1COC | false | CCCC1CCCC1CC | c1cnsc1 | 157.238 | 42.205 | 1.8519 | 3 | 0 | 21 | 22.12 |
CC(=NN=C)S(=O)(=O)C=O | C=NN=C(C)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 162.17 | 38.3283 | -0.3746 | 5 | 0 | 16 | 75.93 | |
NN1SC(=NC1=O)C1CC1 | Nn1sc(C2CC2)nc1=O | false | CC1CC(C2CC2)CC1C | O=c1nc(C2CC2)s[nH]1 | 157.198 | 38.4994 | -0.104 | 5 | 1 | 17 | 60.91 |
ClC1=CSC=C1OCC#C | C#CCOc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.636 | 43.657 | 2.4135 | 2 | 0 | 15 | 9.23 |
CCCC1=CSN=C1C=O | CCCc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
NCCCC1=CC(N)=CS1 | NCCCc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.254 | 46.1068 | 1.2216 | 3 | 2 | 22 | 52.04 |
CC(C)C1CC1S(N)(=O)=O | CC(C)C1CC1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CC1 | 163.242 | 39.8402 | 0.3194 | 2 | 1 | 23 | 60.16 |
NCC1=NSN=C1C1CC1 | NCc1nsnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1C1CC1 | 155.226 | 39.7754 | 0.8742 | 4 | 1 | 19 | 51.8 |
CC=CC1=CC(C=C)=CS1 | C=Cc1csc(C=CC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 150.246 | 49.118 | 3.4242 | 1 | 0 | 20 | 0 |
CCCN(C)C1=CC=CS1 | CCCN(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.266 | 47.88 | 2.5943 | 2 | 0 | 23 | 3.24 |
CC1=CSC(CN)=C1C=C | C=Cc1c(C)csc1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.25 | 47.0384 | 2.15822 | 2 | 1 | 21 | 26.02 |
CC1(C)CNNS(=O)(=O)O1 | CC1(C)CNNS(=O)(=O)O1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NNCCO1 | 166.202 | 35.2222 | -0.8658 | 4 | 2 | 20 | 67.43 |
CCS(=O)(=O)ON=C(C)C | CCS(=O)(=O)ON=C(C)C | true | CCC(C)(C)CCC(C)C | 165.214 | 39.3288 | 0.7485 | 4 | 0 | 21 | 55.73 | |
CC1CC(=C)S(=O)(=O)NO1 | C=C1CC(C)ONS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCONS1(=O)=O | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
O=C1SN2C=NC=CC2=N1 | O=c1nc2ccncn2s1 | false | CC1CC2CCCCC2C1 | O=c1nc2ccncn2s1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CCC1(C)CNNC(=S)N1 | CCC1(C)CNNC(=S)N1 | true | CCC1(C)CCCC(C)C1 | S=C1NCCNN1 | 159.258 | 45.5681 | 0.1374 | 2 | 3 | 23 | 36.09 |
CCC1=C(O)SN=C1CN | CCc1c(CN)nsc1O | false | CCC1CCC(C)C1CC | c1cnsc1 | 158.226 | 41.0482 | 0.8698 | 4 | 2 | 20 | 59.14 |
CC1=C(C(N)=O)C(O)=CS1 | Cc1scc(O)c1C(N)=O | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.194 | 39.2387 | 0.86102 | 3 | 2 | 17 | 63.32 |
CC(CN)=CNS(N)(=O)=O | CC(=CNS(N)(=O)=O)CN | false | CCC(C)CCC(C)(C)C | 165.218 | 39.0543 | -1.358 | 3 | 3 | 21 | 98.21 | |
N#CC1=C2CC=CC2=CS1 | N#Cc1scc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 147.202 | 41.772 | 2.18908 | 2 | 0 | 15 | 23.79 |
CCC(=CN)S(=O)(=O)CC | CCC(=CN)S(=O)(=O)CC | true | CCC(CC)C(C)(C)CC | 163.242 | 42.0222 | 0.6312 | 3 | 1 | 23 | 60.16 | |
CCOC1=NC(C=O)=CS1 | CCOc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.6705 | 1.3543 | 4 | 0 | 17 | 39.19 |
C=C1CC(=O)CNS1(=O)=O | C=C1CC(=O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | C=C1CC(=O)CNS1(=O)=O | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
COC1=CN2CC2S1(=O)=O | COC1=CN2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CN2CC21 | 161.182 | 34.5058 | -0.4982 | 4 | 0 | 17 | 46.38 |
CC1(CN)CC2=CSN=C12 | CC1(CN)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 154.238 | 42.2244 | 0.9156 | 3 | 1 | 20 | 38.91 |
CC1=C(Cl)C2=C(NC=N2)O1 | Cc1oc2[nH]cnc2c1Cl | false | CC1CC2CCCC2C1C | c1nc2ccoc2[nH]1 | 156.572 | 38.1067 | 2.11772 | 2 | 1 | 15 | 41.82 |
CC(=C)C1=C(O)C(C)=NS1 | C=C(C)c1snc(C)c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
CCN(C)C1=NNC=C1Cl | CCN(C)c1n[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 159.62 | 42.5417 | 1.5192 | 2 | 1 | 20 | 31.92 |
O=CC1=C(CC#C)N=CS1 | C#CCc1ncsc1C=O | false | CCCC1CCCC1CC | c1cscn1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
CC(O)C1CN(C)S1(=O)=O | CC(O)C1CN(C)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0186 | -0.989 | 3 | 1 | 21 | 57.61 |
ONS(=O)(=O)C=CC1CC1 | O=S(=O)(C=CC1CC1)NO | false | CCC(C)(C)CCC1CC1 | C1CC1 | 163.198 | 35.706 | 0.2187 | 3 | 2 | 19 | 66.4 |
OS(=O)(=O)C(=O)C1CCC1 | O=C(C1CCC1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CCC1 | 164.182 | 33.8966 | 0.2009 | 3 | 1 | 18 | 71.44 |
CN=C1C=C(SN1C)C#N | CN=c1cc(C#N)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 153.21 | 39.492 | 0.48878 | 4 | 0 | 17 | 41.08 |
NC1=NN=C(CCCO)S1 | Nc1nnc(CCCO)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 159.214 | 39.7282 | 0.0452 | 5 | 2 | 19 | 72.03 |
CC1=C2SC(=N)NC2=CO1 | Cc1occ2[nH]c(=N)sc12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2cocc2s1 | 154.194 | 39.0334 | 1.61029 | 3 | 2 | 16 | 52.78 |
CC1CCN1S(=O)(=O)C#N | CC1CCN1S(=O)(=O)C#N | true | CCC(C)(C)C1CCC1C | C1CNC1 | 160.198 | 35.3178 | -0.10852 | 3 | 0 | 18 | 61.17 |
CC(N)(C=C)C1=CN=NS1 | C=CC(C)(N)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 155.226 | 41.6454 | 0.898 | 4 | 1 | 19 | 51.8 |
CN(C)C1=NS(=O)(=O)NC1 | CN(C)C1=NS(=O)(=O)NC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)N=CCN1 | 163.202 | 38.0445 | -1.2055 | 3 | 1 | 19 | 61.77 |
NC1=C(SN=C1)C=CCO | Nc1cnsc1C=CCO | false | CCCCC1CCCC1C | c1cnsc1 | 156.21 | 42.6462 | 0.7308 | 4 | 2 | 18 | 59.14 |
CC=CC(C)OS(C)(=O)=O | CC=CC(C)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
CC(=O)C1COS(=O)(=O)C1 | CC(=O)C1COS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 164.182 | 33.9098 | -0.4484 | 4 | 0 | 18 | 60.44 |
CC1CC2=C(N)SC=C2O1 | CC1Cc2c(csc2N)O1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CCO2 | 155.222 | 42.5254 | 1.6537 | 3 | 1 | 19 | 35.25 |
OC1=CSC(C=C)=C1C#N | C=Cc1scc(O)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
CC(=O)S(=O)(=O)COC=C | C=COCS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CC(=O)C1=C2COC2=CS1 | CC(=O)c1scc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CO2 | 154.19 | 38.6555 | 1.8431 | 3 | 0 | 16 | 26.3 |
C=CN1C(=N)C=NS1(=O)=O | C=CN1C(=N)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1C=NS(=O)(=O)N1 | 159.17 | 37.1745 | -0.26163 | 3 | 1 | 15 | 73.59 |
CCCCS(=O)(=O)ON=C | C=NOS(=O)(=O)CCCC | false | CCCCC(C)(C)CCC | 165.214 | 39.3288 | 0.7485 | 4 | 0 | 21 | 55.73 | |
C1C2CC1N1SN=CC1=N2 | C1=NSN2C1=NC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | C1=NSN2C1=NC1CC2C1 | 153.21 | 42.167 | 0.8791 | 4 | 0 | 17 | 27.96 |
O=S1(=O)CC2CCN=CN12 | O=S1(=O)CC2CCN=CN21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CCN=CN21 | 160.198 | 37.3898 | -0.5676 | 3 | 0 | 18 | 49.74 |
O=CC(C#C)S(=O)(=O)C=O | C#CC(C=O)S(=O)(=O)C=O | false | CCC(CC)C(C)(C)CC | 160.15 | 34.3553 | -1.2079 | 4 | 0 | 14 | 68.28 | |
CC1=C(Cl)C=CC(O1)=NO | Cc1oc(=NO)ccc1Cl | false | CCC1CCC(C)C(C)C1 | N=c1cccco1 | 159.572 | 35.8045 | 1.53132 | 3 | 1 | 16 | 45.73 |
CC1(C)CC(=C)CS1(=O)=O | C=C1CC(C)(C)S(=O)(=O)C1 | false | CC1CC(C)(C)C(C)(C)C1 | C=C1CCS(=O)(=O)C1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CCS(=O)(=O)C1CC1C#C | C#CC1CC1S(=O)(=O)CC | false | CCC1CC1C(C)(C)CC | C1CC1 | 158.222 | 40.1888 | 0.4428 | 2 | 0 | 20 | 34.14 |
CC=CS(=O)(=O)C1CCC1 | CC=CS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
CC1N=C2SN=CN2C1C | CC1N=C2SN=CN2C1C | true | CC1CC2CCCC2C1C | C1=NSC2=NCCN12 | 155.226 | 44.281 | 1.1251 | 4 | 0 | 19 | 27.96 |
CN(C)N1CCN(C)C1=S | CN1CCN(N(C)C)C1=S | false | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 159.258 | 45.621 | -0.0047 | 2 | 0 | 23 | 9.72 |
OC1=C(Cl)C(=CO1)N1CC1 | Oc1occ(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)co1 | 159.572 | 37.5958 | 1.4586 | 3 | 1 | 16 | 36.38 |
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