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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1COS(=O)(=O)C1 | CC#CC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 160.194 | 36.6788 | -0.0141 | 3 | 0 | 18 | 43.37 |
CS(=O)(=O)C1CC(=O)CO1 | CS(=O)(=O)C1CC(=O)CO1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CCOC1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CN(C)N=C1C=CSN1C | CN(C)N=c1ccsn1C | false | CC(C)CC1CCCC1C | N=c1ccs[nH]1 | 157.242 | 42.54 | 0.4639 | 4 | 0 | 21 | 20.53 |
NC1=CC(=CS1)C(O)CO | Nc1cc(C(O)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 159.21 | 40.777 | 0.356 | 4 | 3 | 19 | 66.48 |
NCCCC1CS(=O)(=O)N1 | NCCCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
NC1=CN(C=C1Cl)C1CC1 | Nc1cn(C2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1ccn(C2CC2)c1 | 156.616 | 42.1254 | 2.0586 | 2 | 1 | 19 | 30.95 |
CN1CCC2=C(C)SC=C12 | Cc1scc2c1CCN2C | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 153.25 | 46.03 | 2.04882 | 2 | 0 | 21 | 3.24 |
NC1CCOC2=C1N=CS2 | NC1CCOc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)OCCC2 | 156.21 | 39.1544 | 0.9254 | 4 | 1 | 18 | 48.14 |
CC1=CSC=C1C(N)C=C | C=CC(N)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 46.1814 | 2.24232 | 2 | 1 | 21 | 26.02 |
NC12CC1OS(=O)(=O)NC2 | NC12CNS(=O)(=O)OC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)NCC2CC2O1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
C=C1OCC2=C1C(=O)NS2 | C=C1OCc2s[nH]c(=O)c21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2s[nH]c(=O)c21 | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
CC1NS(=O)(=O)NCC1O | CC1NS(=O)(=O)NCC1O | true | CC1CCC(C)(C)CC1C | O=S1(=O)NCCCN1 | 166.202 | 35.527 | -1.8266 | 3 | 3 | 20 | 78.43 |
C=CC1=CN2SC=CC2=C1 | C=Cc1cc2ccsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2c1 | 149.218 | 45.365 | 2.6438 | 2 | 0 | 17 | 4.41 |
C#CC1OCC2=C1N=NS2 | C#CC1OCc2snnc21 | false | CCC1CCC2CCCC12 | C1OCc2snnc21 | 152.178 | 36.272 | 0.7426 | 4 | 0 | 14 | 35.01 |
CC1=CC(C#C)=C(S1)C#C | C#Cc1cc(C)sc1C#C | false | CCC1CC(C)CC1CC | c1ccsc1 | 146.214 | 44.926 | 2.01912 | 1 | 0 | 16 | 0 |
CS(=O)(=O)C1=C(N)OCC1 | CS(=O)(=O)C1=C(N)OCC1 | true | CC1CCCC1C(C)(C)C | C1=COCC1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
NC(=O)C1=C(N)C(Cl)=CN1 | NC(=O)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 38.733 | 0.3492 | 2 | 3 | 16 | 84.9 |
CCCCS(=O)(=O)CC#N | CCCCS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 161.226 | 39.1748 | 0.72488 | 3 | 0 | 21 | 57.93 | |
O=S1(=O)C2CC3OCC2C13 | O=S1(=O)C2CC3OCC2C31 | false | CC1(C)C2CC3CCC2C31 | O=S1(=O)C2CC3OCC2C31 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
NCC1(O)CC2=CSN=C12 | NCC1(O)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 156.21 | 38.7692 | -0.1545 | 4 | 2 | 18 | 59.14 |
CCN1C(CNC1=S)C=O | CCN1C(=S)NCC1C=O | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
NN1C(C=C)=CSC1=NO | C=Cc1csc(=NO)n1N | false | CCC1CCC(CC)C1C | N=c1[nH]ccs1 | 157.198 | 39.8999 | 0.1963 | 5 | 2 | 17 | 63.54 |
CN(C(N)=O)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)C(N)=O | false | CCC(C)(C)C(C)C(C)C | 162.17 | 35.0992 | -1.0826 | 3 | 1 | 16 | 80.47 | |
C1CC11C=CC2=NSC=C12 | C1=CC2(CC2)c2csnc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CC2)c2csnc21 | 149.218 | 42.06 | 2.2015 | 2 | 0 | 17 | 12.89 |
C=CC1CS(=O)(=O)N1N=C | C=CC1CS(=O)(=O)N1N=C | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 160.198 | 39.1598 | -0.198 | 3 | 0 | 18 | 49.74 |
CN1SC2=C(C=NO2)C1=N | Cn1sc2oncc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH]sc2oncc12 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
O=C1CS(=O)(=O)C(=C1)C#C | C#CC1=CC(=O)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=C1C=CS(=O)(=O)C1 | 156.162 | 35.7098 | -0.499 | 3 | 0 | 14 | 51.21 |
C=C1N=C(NS1(=O)=O)C=O | C=C1N=C(C=O)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1N=CNS1(=O)=O | 160.154 | 34.6945 | -1.012 | 4 | 1 | 14 | 75.6 |
CNC1=C(O)SC(C)=C1O | CNc1c(O)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.9323 | 1.50942 | 4 | 3 | 19 | 52.49 |
O=S1(=O)NCC2CNC=C12 | O=S1(=O)NCC2CNC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2CNC=C21 | 160.198 | 36.4982 | -1.0198 | 3 | 2 | 18 | 58.2 |
N#CC1=CN2C=CSC2=C1 | N#Cc1cc2sccn2c1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2c1 | 148.19 | 39.989 | 1.87248 | 3 | 0 | 14 | 28.2 |
C=C1OS(=O)(=O)CCC1=O | C=C1OS(=O)(=O)CCC1=O | true | CC1CCC(C)(C)CC1C | C=C1OS(=O)(=O)CCC1=O | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CS(=O)(=O)CC#CCC#C | C#CCC#CCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 156.206 | 40.9368 | 0.0577 | 2 | 0 | 18 | 34.14 | |
NCC1=C(N)SC(CO)=N1 | NCc1nc(CO)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.3406 | -0.3237 | 5 | 3 | 19 | 85.16 |
OC1C2CS(=O)(=O)CNC12 | O=S1(=O)CNC2C(O)C2C1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)CNC2CC2C1 | 163.198 | 35.0743 | -1.6788 | 4 | 2 | 19 | 66.4 |
CC(N)C1=NSC(C)=C1N | Cc1snc(C(C)N)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 157.242 | 43.8658 | 1.05342 | 4 | 2 | 21 | 64.93 |
O=CNC(=S)NCC1CN1 | O=CNC(=S)NCC1CN1 | true | CCCC(C)CCC1CC1 | C1CN1 | 159.214 | 41.5911 | -1.4213 | 3 | 3 | 19 | 63.07 |
O=C1SC=C2C=NN=CN12 | O=c1scc2cnncn12 | false | CC1CCC2CCCCC12 | O=c1scc2cnncn12 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
OC(CC#N)C1=NSC=C1 | N#CCC(O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 37.3038 | 1.09018 | 4 | 1 | 16 | 56.91 |
CC=C(CN)CS(N)(=O)=O | CC=C(CN)CS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 164.23 | 40.7856 | -0.8201 | 3 | 2 | 22 | 86.18 | |
NCC1CNS(=O)(=O)C=C1 | NCC1C=CS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 162.214 | 38.6069 | -0.992 | 3 | 2 | 20 | 72.19 |
CC(C)S(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 160.238 | 43.3928 | 1.5093 | 2 | 0 | 22 | 34.14 | |
OC12CC1C(=O)S(=O)(=O)C2 | O=C1C2CC2(O)CS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | O=C1C2CC2CS1(=O)=O | 162.166 | 31.8506 | -1.3076 | 4 | 1 | 16 | 71.44 |
CN1C(=C)OC=CS1(=O)=O | C=C1OC=CS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1NS(=O)(=O)C=CO1 | 161.182 | 36.0478 | 0.2206 | 3 | 0 | 17 | 46.61 |
C=CCC1CCNS1(=O)=O | C=CCC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CC1=CC=C(S1)C(N)C=C | C=CC(N)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 46.1814 | 2.24232 | 2 | 1 | 21 | 26.02 |
CC(C)N(C)C(=S)NC=O | CC(C)N(C)C(=S)NC=O | true | CCCC(C)C(C)C(C)C | 160.242 | 44.6967 | 0.3575 | 2 | 1 | 22 | 32.34 | |
NC1=NN=C(S1)C(=O)C=C | C=CC(=O)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 155.182 | 38.8489 | 0.489 | 5 | 1 | 15 | 68.87 |
CS(=O)(=O)C1(CC#C)CO1 | C#CCC1(S(C)(=O)=O)CO1 | false | CCCC1(C(C)(C)C)CC1 | C1CO1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 46.67 |
CN=CN1C(=O)SC=C1N | CN=Cn1c(N)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 157.198 | 42.8054 | -0.0018 | 5 | 1 | 17 | 60.38 |
CC1CC(C)CS(=O)(=O)C1 | CC1CC(C)CS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCCC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CC1=C2N(SN=C2N)C=C1 | Cc1ccn2snc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
O=C1CC2CCC2S1(=O)=O | O=C1CC2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=C1CC2CCC2S1(=O)=O | 160.194 | 35.0558 | 0.1101 | 3 | 0 | 18 | 51.21 |
N#CC1=NC2=CSC=C2O1 | N#Cc1nc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CNC(=S)NN=CCC#N | CNC(=S)NN=CCC#N | true | CCCCCCC(C)CC | 156.214 | 43.5154 | -0.02022 | 3 | 2 | 18 | 60.21 | |
O=CC1CNC2=NSC=C12 | O=CC1CNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 154.194 | 39.4087 | 0.8511 | 4 | 1 | 16 | 41.99 |
NCC1CCS(=O)(=O)NO1 | NCC1CCS(=O)(=O)NO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CC=C(C#C)C1=NC=CS1 | C#CC(=CC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
NC1=NC=C(C1)S(O)(=O)=O | NC1=NC=C(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CN=CC1 | 162.17 | 35.871 | -0.5235 | 4 | 2 | 16 | 92.75 |
CC(O)C1CC=CS1(=O)=O | CC(O)C1CC=CS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CNC(=S)NNCCC=O | CNC(=S)NNCCC=O | true | CCCCCCC(C)CC | 161.23 | 43.4771 | -0.8261 | 3 | 3 | 21 | 53.16 | |
CCC1OC2=C(N)SC=C12 | CCC1Oc2c1csc2N | false | CCC1CC2C(C)CCC12 | c1scc2c1CO2 | 155.222 | 42.3914 | 2.1738 | 3 | 1 | 19 | 35.25 |
NC1=CC=C(S1)C=CC=C | C=CC=Cc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
O=C1CC2CNC2S1(=O)=O | O=C1CC2CNC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=C1CC2CNC2S1(=O)=O | 161.182 | 33.8245 | -1.123 | 4 | 1 | 17 | 63.24 |
CC(C1CN1)C1=CSN=N1 | CC(c1csnn1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1snnc1CC1CN1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 47.72 |
CC1=C(CCN)SC(=O)S1 | Cc1sc(=O)sc1CCN | false | CCCC1CC(C)CC1C | O=c1sccs1 | 175.278 | 45.9614 | 0.97942 | 4 | 1 | 19 | 43.09 |
NS(=O)(=O)N(O)C(=C)C=C | C=CC(=C)N(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 36.0697 | -0.4192 | 3 | 2 | 18 | 83.63 | |
CC(CO)C1=CN=C(N)S1 | CC(CO)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
CC1C2CN2C(=S)NN1C | CC1C2CN2C(=S)NN1C | true | CC1CC(C)C2CC2C1C | S=C1NNCC2CN12 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
NC(C=C)S(=O)(=O)NN=C | C=CC(N)S(=O)(=O)NN=C | false | CCCC(C)(C)C(C)CC | 163.202 | 39.7769 | -1.0078 | 4 | 2 | 19 | 84.55 | |
CC1=NSC2=C1C=CNO2 | Cc1nsc2c1C=CNO2 | false | CC1CCC2CCCCC12 | C1=Cc2cnsc2ON1 | 154.194 | 39.6487 | 1.31922 | 4 | 1 | 16 | 34.15 |
CN=C1NC=C(S1)C(C)=O | CN=c1[nH]cc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 156.21 | 40.1612 | 0.8093 | 3 | 1 | 18 | 45.22 |
C=C1OC2=NSN=C2C1=C | C=c1oc2nsnc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2nsnc2c1=C | 152.178 | 39.975 | 0.1049 | 4 | 0 | 14 | 38.92 |
CC1CN2NC(=O)C(Cl)=C12 | CC1Cn2[nH]c(=O)c(Cl)c21 | false | CC1CC2CC(C)C2C1C | O=c1cc2n([nH]1)CC2 | 158.588 | 38.4777 | 0.9469 | 2 | 1 | 17 | 37.79 |
NC1=CSC=C1C(O)C#C | C#CC(O)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.206 | 42.5242 | 0.9969 | 3 | 2 | 17 | 46.25 |
O=S1(=O)CNC1CN1CC1 | O=S1(=O)CNC1CN1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CNC1CN1CC1 | 162.214 | 37.1505 | -1.3964 | 4 | 1 | 20 | 49.18 |
O=S1(=O)N=C(C#C)N2CC12 | C#CC1=NS(=O)(=O)C2CN12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)N=CN2CC21 | 156.166 | 35.6818 | -0.9968 | 3 | 0 | 14 | 49.51 |
CC1=CSC2=C1CNN=C2 | Cc1csc2c1CNN=C2 | false | CC1CCC2CCCCC12 | C1=NNCc2ccsc21 | 152.222 | 43.4897 | 1.49362 | 3 | 1 | 18 | 24.39 |
OC1C2C=NNS(=O)(=O)C12 | O=S1(=O)NN=CC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)NN=CC2CC21 | 162.17 | 33.8323 | -1.7355 | 4 | 2 | 16 | 78.76 |
CC(C)(C(N)=O)S(N)(=O)=O | CC(C)(C(N)=O)S(N)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 166.202 | 36.3806 | -1.4612 | 3 | 2 | 20 | 103.25 | |
CCC#CCC1=CN=NS1 | CCC#CCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
C1COCC2=C(N1)SN=N2 | C1COCc2nnsc2N1 | false | C1CCC2CCCC2CC1 | C1COCc2nnsc2N1 | 157.198 | 38.0547 | 0.4802 | 5 | 1 | 17 | 47.04 |
OCC1OC1C1=CSC=C1 | OCC1OC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CO2)cs1 | 156.206 | 39.0188 | 1.1803 | 3 | 1 | 18 | 32.76 |
CN=CN1C2CC2NC1=S | CN=CN1C(=S)NC2CC21 | false | CCCC1C(C)CC2CC21 | S=C1NC2CC2N1 | 155.226 | 44.1817 | -0.0245 | 2 | 1 | 19 | 27.63 |
C=C1NS(=O)(=O)C(=N)N=C1 | C=C1C=NC(=N)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=NC(=N)S(=O)(=O)N1 | 159.17 | 37.4142 | -0.56133 | 3 | 2 | 15 | 82.38 |
CC(=CO)C1=CC(Cl)=CO1 | CC(=CO)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 158.584 | 39.9978 | 2.8518 | 2 | 1 | 17 | 33.37 |
CN=C1N(C)N=CC=C1Cl | CN=c1c(Cl)ccnn1C | false | CCC1C(C)CCCC1C | N=c1cccn[nH]1 | 157.604 | 39.705 | 0.604 | 3 | 0 | 18 | 30.18 |
CC1CN2SC(=O)NC2=N1 | CC1CN2SC(=O)NC2=N1 | true | CC1CC2CC(C)CC2C1 | O=C1NC2=NCCN2S1 | 157.198 | 39.7257 | 0.4179 | 4 | 1 | 17 | 44.7 |
N#CC1=C(SC=N1)C1CC1 | N#Cc1ncsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1ncc(C2CC2)s1 | 150.206 | 38.804 | 1.89218 | 3 | 0 | 16 | 36.68 |
CC12CC1NC(=S)N2C=O | CC12CC1NC(=S)N2C=O | true | CCC1C(C)CC2CC21C | S=C1NC2CC2N1 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.34 |
CCOS(=O)(=O)C#CCC | CCC#CS(=O)(=O)OCC | false | CCCCC(C)(C)CCC | 162.21 | 38.6128 | 0.7236 | 3 | 0 | 20 | 43.37 | |
CCC1=C(C)C(NC)=CS1 | CCc1scc(NC)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.266 | 47.9807 | 2.66062 | 2 | 1 | 23 | 12.03 |
O=S1(=O)C=NN=C1C1CC1 | O=S1(=O)C=NN=C1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)C=NN=C1C1CC1 | 158.182 | 37.5708 | 0.1666 | 4 | 0 | 16 | 58.86 |
CS(=O)(=O)C(=CC#C)C#N | C#CC=C(C#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
CCCC(=CC)S(O)(=O)=O | CC=C(CCC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 164.226 | 40.2136 | 1.5781 | 2 | 1 | 22 | 54.37 | |
CC1=CSC(=C1)C(=N)NN | Cc1csc(C(=N)NN)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.226 | 43.2078 | 0.84519 | 3 | 3 | 19 | 61.9 |
COCC#CC1=NSC=C1 | COCC#Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 40.868 | 1.141 | 3 | 0 | 17 | 22.12 |
CCC(C)C1=CC(C)=CS1 | CCC(C)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.278 | 47.762 | 3.57002 | 1 | 0 | 24 | 0 |
CC1=CC(N)=C(N)C=C1Cl | Cc1cc(N)c(N)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
ClC1=CC=CN(C=C)C1=O | C=Cn1cccc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 155.584 | 42.099 | 1.6022 | 2 | 0 | 16 | 22 |
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