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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OC(CC#N)S1(=O)=O | CC1OC(CC#N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)COC1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
COC1=C(N=NS1)N(C)C | COc1snnc1N(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 159.214 | 40.788 | 0.6127 | 5 | 0 | 19 | 38.25 |
CC(=COC=C)S(N)(=O)=O | C=COC=C(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 38.1462 | 0.2963 | 3 | 1 | 19 | 69.39 | |
C1C2NC2CC2=NSC=C12 | c1snc2c1CC1NC1C2 | false | C1CC2CC3CC3CC2C1 | c1snc2c1CC1NC1C2 | 152.222 | 40.2337 | 0.5821 | 3 | 1 | 18 | 34.83 |
CC1CC11CN(N)C(=S)N1 | CC1CC12CN(N)C(=S)N2 | false | CC1CC2(CC1C)CC2C | S=C1NCC2(CC2)N1 | 157.242 | 43.1391 | -0.1712 | 2 | 2 | 21 | 41.29 |
CC1=NNS(=O)(=O)C=CO1 | CC1=NNS(=O)(=O)C=CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=COC=NN1 | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
COC1=C(N)SC(CN)=N1 | COc1nc(CN)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
CC(=O)N=C1NC(N)=CS1 | CC(=O)N=c1[nH]c(N)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.3261 | 0.1056 | 3 | 2 | 17 | 71.24 |
CC(=C)ON1SC=NC1=N | C=C(C)On1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
CNC1=C(CC#C)C=CS1 | C#CCc1ccsc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 151.234 | 46.4027 | 1.9655 | 2 | 1 | 19 | 12.03 |
CC(O)(C#C)C1=CN=NS1 | C#CC(C)(O)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 154.194 | 38.3128 | 0.3788 | 4 | 1 | 16 | 46.01 |
CC1=NC2=CSN=C2N1O | Cc1nc2csnc2n1O | false | CC1CC2CCCC2C1C | c1nc2csnc2[nH]1 | 155.182 | 37.3265 | 1.03852 | 5 | 1 | 15 | 50.94 |
CC1CNC2=C1SC(C)=C2 | Cc1cc2c(s1)C(C)CN2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCN2 | 153.25 | 45.9607 | 2.58552 | 2 | 1 | 21 | 12.03 |
CC1=NC(=N)C(Cl)=CN1O | Cc1nc(=N)c(Cl)cn1O | false | CC1CC(C)C(C)CC1C | N=c1cc[nH]cn1 | 159.576 | 35.0132 | 0.56169 | 4 | 2 | 16 | 61.9 |
CN1C2CON=C2NC1=S | CN1C(=S)NC2=NOCC21 | false | CC1CC2CCCC2C1C | S=C1NC2=NOCC2N1 | 157.198 | 40.6717 | -0.4814 | 3 | 1 | 17 | 36.86 |
COC(C=C)S(=O)(=O)C=C | C=CC(OC)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 162.21 | 40.1108 | 0.7032 | 3 | 0 | 20 | 43.37 | |
CNC(=S)N(CC=C)C=N | C=CCN(C=N)C(=S)NC | false | CCCC(CC)C(C)CC | 157.242 | 47.3444 | 0.58577 | 2 | 2 | 21 | 39.12 | |
NCC=CCC1=NSN=C1 | NCC=CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 41.8074 | 0.5955 | 4 | 1 | 19 | 51.8 |
CC(N)CC1=NSC(O)=C1 | CC(N)Cc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 158.226 | 41.1322 | 0.7384 | 4 | 2 | 20 | 59.14 |
NCC1=CSC2=C1C=CN2 | NCc1csc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 152.222 | 44.0671 | 1.6881 | 2 | 2 | 18 | 41.81 |
OC1=CC=C(Cl)C2=C1NC2 | Oc1ccc(Cl)c2c1NC2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CN2 | 155.584 | 40.4435 | 1.9711 | 2 | 2 | 16 | 32.26 |
CCNN(C=O)C(=S)NC | CCNN(C=O)C(=S)NC | true | CCCC(CC)C(C)CC | 161.23 | 43.2374 | -0.5264 | 3 | 2 | 21 | 44.37 | |
O=CC1=C2SN=CN2C=N1 | O=Cc1ncn2cnsc12 | false | CCC1CCC2CCCC12 | c1ncn2cnsc12 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
NC1C=CC2CN2S1(=O)=O | NC1C=CC2CN2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CC=CC2CN21 | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.17 |
COC1=CSC(=C1)N1CC1 | COc1csc(N2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 155.222 | 43.084 | 1.5767 | 3 | 0 | 19 | 12.24 |
C(C1CCO1)C1=NC=CS1 | c1csc(CC2CCO2)n1 | false | C1CCC(CC2CCC2)C1 | c1csc(CC2CCO2)n1 | 155.222 | 40.175 | 1.4745 | 3 | 0 | 19 | 22.12 |
CC1=CSC=C1C1CCC1 | Cc1cscc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 152.262 | 45.648 | 3.32402 | 1 | 0 | 22 | 0 |
CC=CCNC1=CN=NS1 | CC=CCNc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
COC1=C(C)C(C=C)=CS1 | C=Cc1csc(OC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.234 | 45.699 | 2.70812 | 2 | 0 | 20 | 9.23 |
CC=C1CCS(=O)(=O)N1N | CC=C1CCS(=O)(=O)N1N | true | CCC1CCC(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.1872 | -0.2006 | 3 | 1 | 20 | 63.4 |
CN1CCCC=NNC1=S | CN1CCCC=NNC1=S | true | CC1CCCCCCC1C | S=C1NCCCC=NN1 | 157.242 | 46.0897 | 0.5723 | 2 | 1 | 21 | 27.63 |
O=S1(=O)C=CC2=COC=C12 | O=S1(=O)C=Cc2cocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Cc2cocc21 | 156.162 | 34.9278 | 1.0376 | 3 | 0 | 14 | 47.28 |
CC1=C(CO)CCS1(=O)=O | CC1=C(CO)CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 162.21 | 38.1896 | 0.0712 | 3 | 1 | 20 | 54.37 |
OCC=C1NC(=S)NN=C1 | OCC=C1C=NNC(=S)N1 | false | CCCC1CCCC(C)C1 | C=C1C=NNC(=S)N1 | 157.198 | 42.5302 | -0.6739 | 3 | 3 | 17 | 56.65 |
CN(CC(C)(C)O)C(N)=S | CN(CC(C)(C)O)C(N)=S | true | CC(C)C(C)CC(C)(C)C | 162.258 | 45.7132 | -0.0673 | 2 | 2 | 24 | 49.49 | |
NN1CC2C(O)C2NC1=S | NN1CC2C(O)C2NC1=S | true | CC1CC2C(C)C2CC1C | S=C1NCC2CC2N1 | 159.214 | 39.9119 | -1.5905 | 3 | 3 | 19 | 61.52 |
CC1=C(SC(=O)N1)[N+]([O-])=O | Cc1[nH]c(=O)sc1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 160.154 | 36.3311 | 0.65302 | 4 | 1 | 14 | 76 |
CC(O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)C(C)O | false | CCCCC(C)(C)C(C)C | 162.21 | 38.9176 | -0.2372 | 3 | 1 | 20 | 54.37 | |
CC1N(C)NC2=NSC=C12 | CC1c2csnc2NN1C | false | CC1CC2CCCC2C1C | c1snc2c1CNN2 | 155.226 | 41.9147 | 1.4764 | 4 | 1 | 19 | 28.16 |
ON1CS(=O)(=O)C=CN=C1 | O=S1(=O)C=CN=CN(O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CN=CNC1 | 162.17 | 35.0443 | -0.437 | 5 | 1 | 16 | 69.97 |
NC1=NSN=C1C(=C)C#N | C=C(C#N)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 152.182 | 38.9684 | 0.65708 | 5 | 1 | 14 | 75.59 |
CC1=CCONS(=O)(=O)C1 | CC1=CCONS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CC=CCON1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CNC1=C(Cl)C(Cl)=C(N)N1 | CNc1[nH]c(N)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 180.038 | 44.7718 | 1.9454 | 2 | 3 | 17 | 53.84 |
ClC1=CNC(=O)C=CC1=N | N=c1ccc(=O)[nH]cc1Cl | false | CC1CCC(C)C(C)CC1 | N=c1cc[nH]c(=O)cc1 | 156.572 | 37.9274 | 0.50777 | 2 | 2 | 15 | 56.71 |
CC12CC(C1)C1=C2SN=C1 | CC12CC(C1)c1cnsc12 | false | CC12CC(C1)C1CCCC12 | c1nsc2c1C1CC2C1 | 151.234 | 41.441 | 2.2918 | 2 | 0 | 19 | 12.89 |
C1NCC1NC1=CSN=C1 | c1nscc1NC1CNC1 | false | C1CCC(CC2CCC2)C1 | c1nscc1NC1CNC1 | 155.226 | 42.3944 | 0.5268 | 4 | 2 | 19 | 36.95 |
CC1=C(Cl)C=C(N)N1C=C | C=Cn1c(N)cc(Cl)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9784 | 2.13262 | 2 | 1 | 19 | 30.95 |
O=C1SC=CN1NCC#C | C#CCNn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 154.194 | 41.6397 | 0.0865 | 4 | 1 | 16 | 34.03 |
CN1C=C(N)C2=C1N=CS2 | Cn1cc(N)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1cc2scnc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
O=S1(=O)C2COC1C2C#C | C#CC1C2COC1S2(=O)=O | false | CCC1C2CCC1C2(C)C | O=S1(=O)C2COC1C2 | 158.178 | 34.7708 | -0.6109 | 3 | 0 | 16 | 43.37 |
CC1=C(C)C(Cl)=C(N1)C#N | Cc1[nH]c(C#N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 154.6 | 39.9917 | 2.15662 | 1 | 1 | 17 | 39.58 |
O=C1NSC(=N1)C1CNC1 | O=c1nc(C2CNC2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | O=c1nc(C2CNC2)s[nH]1 | 157.198 | 38.3454 | -0.4818 | 4 | 2 | 17 | 57.78 |
CC1=CS(=O)(=O)C2CC1C2 | CC1=CS(=O)(=O)C2CC1C2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)C=CC2CC1C2 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CC=CC#CCS(N)(=O)=O | CC=CC#CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 159.21 | 40.5642 | -0.1456 | 2 | 1 | 19 | 60.16 | |
COS(=O)(=O)C=C(C)C#C | C#CC(C)=CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
COCC(C)(O)S(C)(=O)=O | COCC(C)(O)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 168.214 | 37.3436 | -0.6141 | 4 | 1 | 22 | 63.6 | |
CCOC(=C)C1=CC=NS1 | C=C(OCC)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
NN=CC1=CNS(=O)(=O)C1 | NN=CC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
CC1=CC2=C(CC=CO2)S1 | Cc1cc2c(s1)CC=CO2 | false | CC1CC2CCCCC2C1 | C1=COc2ccsc2C1 | 152.218 | 42.528 | 2.50512 | 2 | 0 | 18 | 9.23 |
C=C1CS(=O)(=O)C(=O)C=C1 | C=C1C=CC(=O)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CC(=O)S(=O)(=O)C1 | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
N#CC1CNC2=NSN=C12 | N#CC1CNc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2N1 | 152.182 | 36.7527 | 0.57078 | 5 | 1 | 14 | 61.6 |
N=C(C#C)N1CS(=O)(=O)C1 | C#CC(=N)N1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CNC1 | 158.182 | 37.0525 | -0.75773 | 3 | 1 | 16 | 61.23 |
CC1=C(Cl)C(C)=C(CN)N1 | Cc1[nH]c(CN)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 43.1681 | 1.74364 | 1 | 2 | 21 | 41.81 |
CN(C)C(=S)N1CC1C#N | CN(C)C(=S)N1CC1C#N | true | CCC1CC1C(C)C(C)C | C1CN1 | 155.226 | 42.392 | 0.04068 | 2 | 0 | 19 | 30.04 |
CC1=CN2C=CCC2=C1Cl | Cc1cn2c(c1Cl)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 153.612 | 43.213 | 2.47672 | 1 | 0 | 18 | 4.93 |
CC1C=CS(=O)(=O)N1N=C | C=NN1C(C)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 160.198 | 38.9098 | 0.1496 | 3 | 0 | 18 | 49.74 |
CNC1=CC(Cl)=CC(Cl)=C1 | CNc1cc(Cl)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 176.046 | 46.0087 | 3.0351 | 1 | 1 | 17 | 12.03 |
S=C1NN=C2OC=CC2N1 | S=C1NN=C2OC=CC2N1 | true | CC1CCC2CCCC2C1 | S=C1NN=C2OC=CC2N1 | 155.182 | 40.3174 | -0.3099 | 3 | 2 | 15 | 45.65 |
CC(C)N1CC1S(C)(=O)=O | CC(C)N1CC1S(C)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 163.242 | 40.4738 | 0.0811 | 3 | 0 | 23 | 37.15 |
CCC1=CC2=CSC=C2O1 | CCc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
N=C1SNC=C1C1CNC1 | N=c1s[nH]cc1C1CNC1 | false | CC1CCCC1C1CCC1 | N=c1s[nH]cc1C1CNC1 | 155.226 | 40.1351 | 0.24247 | 3 | 3 | 19 | 51.67 |
NC(=S)N(C=C)C(=C)C=O | C=CN(C(=C)C=O)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.21 | 44.0254 | 0.3881 | 2 | 1 | 18 | 46.33 | |
NC1=C(N)C2=C(S1)C=CC2 | Nc1sc2c(c1N)CC=C2 | false | CC1CC2CCCC2C1C | C1=Cc2sccc2C1 | 152.222 | 45.8818 | 1.4818 | 3 | 2 | 18 | 52.04 |
CS(=O)(=O)NCC(=O)C#C | C#CC(=O)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.182 | 36.6865 | -1.2621 | 3 | 1 | 17 | 63.24 | |
NCCC1CN(O)C(=S)N1 | NCCC1CN(O)C(=S)N1 | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
OC1CC11NC(=S)NC=C1 | OC1CC12C=CNC(=S)N2 | false | CC1CCCC2(C1)CC2C | S=C1NC=CC2(CC2)N1 | 156.21 | 41.3642 | -0.5188 | 2 | 3 | 18 | 44.29 |
OC1=CN2N=CC(Cl)=C2N1 | Oc1cn2ncc(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2[nH]ccn2n1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
CS(=O)(=O)C1=CN=CN=C1 | CS(=O)(=O)c1cncnc1 | false | CC(C)(C)C1CCCCC1 | c1cncnc1 | 158.182 | 35.1418 | -0.1199 | 4 | 0 | 16 | 59.92 |
NC1CCONS(=O)(=O)C1 | NC1CCONS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
C1NC(C=C1)C1=NC=NS1 | C1=CC(c2ncns2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ncns2)NC1 | 153.21 | 39.7927 | 0.7386 | 4 | 1 | 17 | 37.81 |
O=CCC1=CCS(=O)(=O)O1 | O=CCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC(C=O)C1=NSC=C1Cl | CC(C=O)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.64 | 41.603 | 2.0989 | 3 | 0 | 16 | 29.96 |
NC1=C2CS(=O)(=O)C2=NN1 | Nc1[nH]nc2c1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2c[nH]nc21 | 159.17 | 33.8899 | -0.7208 | 4 | 2 | 15 | 88.84 |
CC1(C)CCOS(=O)(=O)O1 | CC1(C)CCOS(=O)(=O)O1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)OCCCO1 | 166.198 | 34.6528 | 0.4467 | 4 | 0 | 20 | 52.6 |
OCC1NCC2=C1SN=C2 | OCC1NCc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1CNC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
CC1=NCC2=CSC(=N)N12 | CC1=NCc2csc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C=NC2 | 153.21 | 40.3747 | 0.80917 | 4 | 1 | 17 | 41.14 |
CC1CC1C1=CSC(=O)S1 | CC1CC1c1csc(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1scc(C2CC2)s1 | 172.274 | 44.988 | 2.2932 | 3 | 0 | 18 | 17.07 |
CC1CC(=CO1)S(C)(=O)=O | CC1CC(S(C)(=O)=O)=CO1 | false | CC1CCC(C(C)(C)C)C1 | C1=COCC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CCS(=O)(=O)CCC1CN1 | CCS(=O)(=O)CCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 56.08 |
CCN=C1N(O)SN=C1C | CCN=c1c(C)nsn1O | false | CCCC1C(C)CCC1C | N=c1cns[nH]1 | 159.214 | 38.1295 | 0.41092 | 5 | 1 | 19 | 50.41 |
CC#CC1C2NC(=S)NC12 | CC#CC1C2NC(=S)NC12 | true | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 152.222 | 43.3854 | -0.1456 | 1 | 2 | 18 | 24.06 |
C#CCC1=NSC(=C1)C#C | C#CCc1cc(C#C)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 147.202 | 42.586 | 1.3001 | 2 | 0 | 15 | 12.89 |
CC1(N)CC=COS1(=O)=O | CC1(N)CC=COS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=CO1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
NC(=N)CC1=NSC=C1Cl | N=C(N)Cc1nscc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 175.644 | 42.7421 | 1.27497 | 3 | 2 | 16 | 62.76 |
CC1=C(N=CS1)C1CCN1 | Cc1scnc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1nc(C2CCN2)cs1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
CCC=C1CCS(=O)(=O)O1 | CCC=C1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
CNS(=O)(=O)CC=CC#N | CNS(=O)(=O)CC=CC#N | true | CCCCCC(C)(C)CC | 160.198 | 37.5995 | -0.38462 | 3 | 1 | 18 | 69.96 | |
CN1C(=O)CNCS1(=O)=O | CN1C(=O)CNCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CNCS(=O)(=O)N1 | 164.186 | 34.5595 | -1.6647 | 4 | 1 | 18 | 66.48 |
CN(C(N)=S)C(C)(C)C#N | CN(C(N)=S)C(C)(C)C#N | true | CCC(C)(C)C(C)C(C)C | 157.242 | 44.2404 | 0.46398 | 2 | 1 | 21 | 53.05 | |
C=C1C2(CC2)CCS1(=O)=O | C=C1C2(CC2)CCS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | C=C1C2(CC2)CCS1(=O)=O | 158.222 | 39.2108 | 1.0988 | 2 | 0 | 20 | 34.14 |
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