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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(CO)N=C(CCCO)S1 | CNc1sc(CCCO)nc1CO | false | CCCCC1CC(CC)C(CC)C1 | c1cscn1 | 202.279 | 52.9903 | 0.602 | 5 | 3 | 27 | 65.38 |
NC12C(CC(=C)C11CN1)NS2(=O)=O | C=C1CC2NS(=O)(=O)C2(N)C12CN2 | false | CC1CC2CC(C)(C)C2(C)C12CC2 | C=C1CC2NS(=O)(=O)C2C12CN2 | 201.251 | 47.2526 | -1.7551 | 4 | 3 | 24 | 94.13 |
CCC1=NN2NCC(=O)NC2=C1Cl | CCc1nn2c(c1Cl)NC(=O)CN2 | false | CCC1CC2CCC(C)CC2C1C | O=C1CNn2nccc2N1 | 200.629 | 49.4724 | 0.5945 | 4 | 2 | 22 | 58.95 |
CNC1=CC(C)=C(CNC(C)=O)S1 | CNc1cc(C)c(CNC(C)=O)s1 | false | CCC1CC(C)C(CCC(C)C)C1 | c1ccsc1 | 198.291 | 56.1234 | 1.73432 | 3 | 2 | 27 | 41.13 |
CC1COC2=NSC3=C2C1CNC3 | CC1COc2nsc3c2C1CNC3 | false | CC1CCC2CCC3CCCC1C32 | C1CC2CNCc3snc(c32)O1 | 196.275 | 51.2207 | 1.3584 | 4 | 1 | 25 | 34.15 |
CC1(O)C(CCC2=C1N=CS2)C=O | CC1(O)c2ncsc2CCC1C=O | false | CCC1CCC2CCCC2C1(C)C | c1nc2c(s1)CCCC2 | 197.259 | 49.5598 | 1.1119 | 4 | 1 | 24 | 50.19 |
CC(=NO)C1=C(C)SC(=O)N1N=C | C=Nn1c(C(C)=NO)c(C)sc1=O | false | CCC(C)C1C(C)CC(C)C1CC | O=c1[nH]ccs1 | 199.235 | 52.2605 | 0.88012 | 6 | 1 | 22 | 66.95 |
CCC12CC(CC=C1)C2S(O)(=O)=O | CCC12C=CCC(C1)C2S(=O)(=O)O | false | CCC12CCCC(C1)C2C(C)(C)C | C1=CC2CC(C1)C2 | 202.275 | 49.9246 | 1.619 | 2 | 1 | 27 | 54.37 |
CC1(C=C)C=CCS(=O)(=O)C1=NO | C=CC1(C)C=CCS(=O)(=O)C1=NO | false | CCC1C(C)(C)CCCC1(C)CC | N=C1CC=CCS1(=O)=O | 201.247 | 50.4523 | 0.951 | 4 | 1 | 24 | 66.73 |
CC1CC(=CCS(N)(=O)=O)C=CO1 | CC1CC(=CCS(N)(=O)=O)C=CO1 | true | CC1CCCC(CCC(C)(C)C)C1 | C=C1C=COCC1 | 203.263 | 50.3612 | 0.5238 | 3 | 1 | 26 | 69.39 |
CC1=C2ONC(=N)CCNC(S2)=C1 | Cc1cc2sc1ONC(=N)CCN2 | false | CC1CCCC2CC(C)C(CC1)C2 | N=C1CCNc2ccc(s2)ON1 | 197.263 | 53.6531 | 1.73279 | 4 | 3 | 24 | 57.14 |
CC1=NSC(=N1)C1CN1CCC#C | C#CCCN1CC1c1nc(C)ns1 | false | CCCCC1CC1C1CCC(C)C1 | c1nsc(C2CN2)n1 | 193.275 | 52.41 | 1.22652 | 4 | 0 | 24 | 28.79 |
CC(=CC=C)C1=C(CO)SC(O)=C1 | C=CC=C(C)c1cc(O)sc1CO | false | CCCC(C)C1CC(C)CC1CC | c1ccsc1 | 196.271 | 55.7546 | 2.5353 | 3 | 2 | 25 | 40.46 |
NNS(=O)(=O)NC1C(O)C1C1CO1 | NNS(=O)(=O)NC1C(O)C1C1CO1 | true | CCC(C)(C)CC1C(C)C1C1CC1 | C1CC1C1CO1 | 209.227 | 42.4034 | -2.9578 | 5 | 4 | 24 | 116.98 |
NC1=C2C3CC3C(CC2=CS1)C=C | C=CC1Cc2csc(N)c2C2CC12 | false | CCC1CC2CCC(C)C2C2CC12 | c1scc2c1CCC1CC21 | 191.299 | 56.9704 | 2.7921 | 2 | 1 | 26 | 26.02 |
CC1CC(N1)C1CS(=O)(=O)C1(C)C | CC1CC(C2CS(=O)(=O)C2(C)C)N1 | false | CC1CC(C2CC(C)(C)C2(C)C)C1 | O=S1(=O)CC(C2CCN2)C1 | 203.307 | 52.3585 | 0.56 | 3 | 1 | 30 | 46.17 |
CNC1(C=C)C2CCS(=O)(=O)C12C | C=CC1(NC)C2CCS(=O)(=O)C21C | false | CCC1(CC)C2CCC(C)(C)C21C | O=S1(=O)CCC2CC21 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
OC1CC(C#N)C2=COS(=O)(=O)C12 | N#CC1CC(O)C2C1=COS2(=O)=O | false | CCC1CC(C)C2C1CCC2(C)C | O=S1(=O)OC=C2CCCC21 | 201.203 | 41.6026 | -0.49672 | 5 | 1 | 20 | 87.39 |
CC1N=C2N(SN=C2C=C)C1CO | C=CC1=NSN2C1=NC(C)C2CO | false | CCC1CCC2C(CC)C(C)CC12 | C1=NSN2CCN=C12 | 197.263 | 54.8328 | 0.6537 | 5 | 1 | 24 | 48.19 |
CC(CN)OC1=NSC(C)=C1C#C | C#Cc1c(OC(C)CN)nsc1C | false | CCC(C)CC1CCC(C)C1CC | c1cnsc1 | 196.275 | 53.9304 | 1.15882 | 4 | 1 | 25 | 48.14 |
COC1=C2CCC=C2S(=O)(=O)OC1 | COC1=C2CCC=C2S(=O)(=O)OC1 | true | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)OCC=C2CCC=C21 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
CN1C2(CO)C=CC=C2NS1(=O)=O | CN1C2(CO)C=CC=C2NS1(=O)=O | true | CCC12CCCC1CC(C)(C)C2C | O=S1(=O)NC2=CC=CC2N1 | 202.235 | 46.8583 | -1.049 | 3 | 2 | 23 | 69.64 |
CC1CC2=C(O1)OC(=NN)C(Cl)=C2 | CC1Cc2cc(Cl)c(=NN)oc2O1 | false | CCC1CC2CC(C)CC2CC1C | N=c1ccc2c(o1)OCC2 | 200.625 | 47.2624 | 1.0308 | 4 | 1 | 22 | 60.75 |
CNC1C(C)C=CC1(O)S(C)(=O)=O | CNC1C(C)C=CC1(O)S(C)(=O)=O | true | CCC1C(C)CCC1(C)C(C)(C)C | C1=CCCC1 | 205.279 | 50.9453 | -0.4865 | 4 | 2 | 28 | 66.4 |
NC12CC1CC(NCC2)S(O)(=O)=O | NC12CCNC(S(=O)(=O)O)CC1C2 | false | CC(C)(C)C1CCCC2(C)CC2C1 | C1CC2CC2CCN1 | 206.267 | 47.5987 | -0.6989 | 4 | 3 | 27 | 92.42 |
CN1C2=C(N=CO2)C2=C1SC=C2N | Cn1c2ocnc2c2c(N)csc21 | false | CC1CCC2C(C)C3CCCC3C12 | c1nc2c([nH]c3sccc32)o1 | 193.231 | 52.7754 | 1.9632 | 5 | 1 | 20 | 56.98 |
CC(CCCN1CC1)=CNC(N)=S | CC(=CNC(N)=S)CCCN1CC1 | false | CC(C)CCC(C)CCCC1CC1 | C1CN1 | 199.323 | 59.3521 | 0.8192 | 2 | 2 | 30 | 41.06 |
CN1C2CC1(C=O)C(O)CS2(=O)=O | CN1C2CC1(C=O)C(O)CS2(=O)=O | true | CCC12CC(C1C)C(C)(C)CC2C | O=S1(=O)CCC2CC1N2 | 205.235 | 44.7566 | -1.625 | 5 | 1 | 24 | 74.68 |
CCC12CC(CC1(N)S(N)(=O)=O)N2 | CCC12CC(CC1(N)S(N)(=O)=O)N2 | true | CCC12CC(C1)CC2(C)C(C)(C)C | C1CC2CC1N2 | 205.283 | 49.2053 | -1.1557 | 4 | 3 | 28 | 98.21 |
CNC1=NCCN(C=CC)C(=S)N1 | CC=CN1CCN=C(NC)NC1=S | false | CCCC1CCCC(CC)CC1C | S=C1NC=NCCN1 | 198.295 | 58.6154 | 0.2855 | 3 | 2 | 27 | 39.66 |
CC(N)C(OCC#C)=CS(O)(=O)=O | C#CCOC(=CS(=O)(=O)O)C(C)N | false | CCCCC(CC(C)(C)C)C(C)C | 205.235 | 48.066 | -0.2874 | 4 | 2 | 24 | 89.62 | |
O=S1(=O)CN2CCC1C1NN=CC21 | O=S1(=O)CN2CCC1C1NN=CC12 | false | CC1(C)CC2CCC1C1CCCC21 | O=S1(=O)CN2CCC1C1NN=CC12 | 201.251 | 48.1015 | -1.2272 | 5 | 1 | 24 | 61.77 |
CCC(OCCO)=CC1=NN=NS1 | CCC(=Cc1nnns1)OCCO | false | CCCCC(CC)CC1CCCC1 | c1nnns1 | 201.251 | 49.0098 | 0.6929 | 6 | 1 | 24 | 68.13 |
C1NCC1OC1=CC2=C(CNC2)S1 | c1c(OC2CNC2)sc2c1CNC2 | false | C1CC(CC2CC3CCCC3C2)C1 | c1c(OC2CNC2)sc2c1CNC2 | 196.275 | 52.1484 | 0.7019 | 4 | 2 | 25 | 33.29 |
ClC1=C2OC=CC(CC=C)N2N=C1 | C=CCC1C=COc2c(Cl)cnn21 | false | CCCC1CCCC2C(C)CCC12 | C1=COc2ccnn2C1 | 196.637 | 50.856 | 2.5598 | 3 | 0 | 22 | 27.05 |
CNNS(=O)(=O)C1NC1C(C)=CC | CC=C(C)C1NC1S(=O)(=O)NNC | false | CCCC(C)(C)C1CC1C(C)CC | C1CN1 | 205.283 | 51.2579 | -0.6957 | 4 | 3 | 28 | 80.14 |
ON=C1C=CC=CS(=O)(=O)NC=N1 | O=S1(=O)C=CC=CC(=NO)N=CN1 | false | CCC1CCCCC(C)(C)CCC1 | N=C1C=CC=CS(=O)(=O)NC=N1 | 201.207 | 48.049 | -0.1947 | 4 | 2 | 20 | 91.12 |
CC(C=O)C1C(O)CC2=C1SN=C2 | CC(C=O)C1c2sncc2CC1O | false | CCC(C)C1C(C)CC2CCCC21 | c1nsc2c1CCC2 | 197.259 | 49.7938 | 0.9787 | 4 | 1 | 24 | 50.19 |
CC(N)C=CC(=O)OC1=CSC=N1 | CC(N)C=CC(=O)Oc1cscn1 | false | CC(C)CCC(C)CC1CCCC1 | c1cscn1 | 198.247 | 50.5384 | 0.9519 | 5 | 1 | 23 | 65.21 |
OC1(CC1)C12CN1NC(=S)NC2=O | O=C1NC(=S)NN2CC12C1(O)CC1 | false | CC1CC(C)C2(C3(C)CC3)CC2C1 | O=C1NC(=S)NN2CC12C1CC1 | 199.235 | 47.4972 | -1.515 | 4 | 3 | 22 | 64.37 |
CN(C(C)=O)S(=O)(=O)C=NNC=O | CC(=O)N(C)S(=O)(=O)C=NNC=O | false | CCCCCC(C)(C)C(C)C(C)C | 207.211 | 45.0555 | -1.5162 | 5 | 1 | 22 | 95.91 | |
CC=CCC1=CCOC2=C1N=NS2 | CC=CCC1=CCOc2snnc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2nnsc2OC1 | 194.259 | 52.812 | 2.2801 | 4 | 0 | 23 | 35.01 |
CC(N)CCC=CC1=C(N)N=CS1 | CC(N)CCC=Cc1scnc1N | false | CC(C)CCCCC1CCCC1C | c1cscn1 | 197.307 | 58.4438 | 1.8659 | 4 | 2 | 28 | 64.93 |
O=S1(=O)C2C3C2C2=COCC3C1O2 | O=S1(=O)C2OC3=COCC2C2C3C21 | false | CC1(C)C2CC3CCCC2C2C3C21 | O=S1(=O)C2OC3=COCC2C2C3C21 | 200.215 | 42.0858 | -0.1265 | 4 | 0 | 21 | 52.6 |
CCC1=C(SC(C)=C1Cl)C(=C)C=O | C=C(C=O)c1sc(C)c(Cl)c1CC | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 214.717 | 58.542 | 3.48442 | 2 | 0 | 24 | 17.07 |
O=C1C2COC2CCC2=C1SN=C2 | O=C1c2sncc2CCC2OCC12 | false | CC1C2CCCC2CCC2CCC21 | O=C1c2sncc2CCC2OCC12 | 195.243 | 47.9955 | 1.287 | 4 | 0 | 22 | 39.19 |
CCC1NC2=CC=C(Cl)C(CC)=C12 | CCc1c(Cl)ccc2c1C(CC)N2 | false | CCC1CC2CCC(C)C(CC)C12 | c1ccc2c(c1)CN2 | 195.693 | 57.4847 | 3.779 | 1 | 1 | 27 | 12.03 |
C=C1CN2CC=CC3C2S(=O)(=O)C13 | C=C1CN2CC=CC3C1S(=O)(=O)C32 | false | CC1CC2CCCC3C1C(C)(C)C23 | C=C1CN2CC=CC3C1S(=O)(=O)C32 | 197.259 | 49.8388 | 0.1673 | 3 | 0 | 24 | 37.38 |
CNC12CC(NCC1)C1=C2C=CS1 | CNC12CCNC(C1)c1sccc12 | false | CCC12CCCC(C1)C1CCCC12 | c1cc2c(s1)C1CC2CCN1 | 194.303 | 55.0344 | 1.6009 | 3 | 2 | 27 | 24.06 |
CC(=O)NC=NC1=CC=C(Cl)C=C1 | CC(=O)NC=Nc1ccc(Cl)cc1 | false | CC(C)CCCC1CCC(C)CC1 | c1ccccc1 | 196.637 | 53.4207 | 2.1359 | 2 | 1 | 22 | 41.46 |
CC1=C(C2CC1C2=O)C1=NSC=N1 | CC1=C(c2ncsn2)C2CC1C2=O | false | CC1C2CC1C(C1CCCC1)C2C | O=C1C2C=C(c3ncsn3)C1C2 | 192.243 | 49.107 | 1.5304 | 4 | 0 | 21 | 42.85 |
OC(C#N)C1=C(O)SC=C1C1CC1 | N#CC(O)c1c(C2CC2)csc1O | false | CCC(C)C1C(C)CCC1C1CC1 | c1cc(C2CC2)cs1 | 195.243 | 48.5316 | 1.88808 | 4 | 2 | 22 | 64.25 |
CC1CC(CC1N)C1=NSC=C1N | CC1CC(c2nscc2N)CC1N | false | CC1CC(C2CCCC2C)CC1C | c1cc(C2CCCC2)ns1 | 197.307 | 55.6408 | 1.5661 | 4 | 2 | 28 | 64.93 |
NC1=CSC(C(NC=C)=NO)=C1N | C=CNC(=NO)c1scc(N)c1N | false | CCCC(CC)C1CCC(C)C1C | c1ccsc1 | 198.251 | 54.8 | 0.7814 | 5 | 4 | 23 | 96.66 |
OS(=O)(=O)CC1=CCCCC2OC12 | O=S(=O)(O)CC1=CCCCC2OC12 | false | CC(C)(C)CC1CCCCC2CC21 | C1=CC2OC2CCC1 | 204.247 | 47.0106 | 0.7519 | 3 | 1 | 25 | 66.9 |
CCC1=NS(=O)(=O)C2=C(C)CNN12 | CCC1=NS(=O)(=O)C2=C(C)CNN12 | true | CCC1CC(C)(C)C2C(C)CCC12 | O=S1(=O)N=CN2NCC=C21 | 201.251 | 49.1875 | 0.19 | 4 | 1 | 24 | 61.77 |
NC1CC2CC2(C1)S(=O)(=O)ON=C | C=NOS(=O)(=O)C12CC(N)CC1C2 | false | CCCC(C)(C)C12CC(C)CC1C2 | C1CC2CC2C1 | 204.251 | 47.6012 | -0.1718 | 5 | 1 | 25 | 81.75 |
NC(=N)C1=CC=C2C=C(Cl)C=NN12 | N=C(N)c1ccc2cc(Cl)cnn12 | false | CC1CCC2C(CCC2C(C)C)C1 | c1cnn2cccc2c1 | 194.625 | 51.2181 | 1.27177 | 3 | 2 | 20 | 67.17 |
CC(=C)C12CCC1C1=C(C2)C=NS1 | C=C(C)C12CCC1c1sncc1C2 | false | CC(C)C12CCC1C1CCCC1C2 | c1nsc2c1CC1CCC21 | 191.299 | 55.04 | 3.1391 | 2 | 0 | 26 | 12.89 |
ONC(=S)NC1=C2OCCC2CO1 | ONC(=S)NC1=C2OCCC2CO1 | true | CCC(C)CC1CCC2CCCC21 | C1=C2OCCC2CO1 | 202.235 | 47.6929 | 0.0755 | 4 | 3 | 23 | 62.75 |
CC1=CCC2C1C=CC(=C)S2(=O)=O | C=C1C=CC2C(C)=CCC2S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | C=C1C=CC2C=CCC2S1(=O)=O | 196.271 | 52.8518 | 1.8195 | 2 | 0 | 25 | 34.14 |
COC1(CNC2=C1SC(=N)N2)C=C | C=CC1(OC)CNc2[nH]c(=N)sc21 | false | CCC1(CC)CCC2CC(C)CC21 | N=c1[nH]c2c(s1)CCN2 | 197.263 | 51.8981 | 1.00887 | 4 | 3 | 24 | 60.9 |
CC1OCCC23CCS(=O)(=O)C12N3 | CC1OCCC23CCS(=O)(=O)C12N3 | true | CC1CCCC23CCC(C)(C)C12C3 | O=S1(=O)CCC23CCOCC21N3 | 203.263 | 47.0325 | -0.348 | 4 | 1 | 26 | 65.31 |
COC1C=COC2(C)CS(=O)(=O)C12 | COC1C=COC2(C)CS(=O)(=O)C12 | true | CCC1CCCC2(C)CC(C)(C)C12 | O=S1(=O)CC2OC=CCC21 | 204.247 | 47.0018 | 0.101 | 4 | 0 | 25 | 52.6 |
CC1(CC(O1)S(N)(=O)=O)C(N)CN | CC1(C(N)CN)CC(S(N)(=O)=O)O1 | false | CCC(C)C1(C)CC(C(C)(C)C)C1 | C1COC1 | 209.271 | 48.032 | -1.934 | 5 | 3 | 28 | 121.43 |
CC=C(C)NC(=S)NN(C=N)C=O | CC=C(C)NC(=S)NN(C=N)C=O | true | CCC(C)CC(C)CC(CC)CC | 200.267 | 54.9871 | 0.35467 | 3 | 3 | 25 | 68.22 | |
CC1=C2N(O)C(=O)C3OC3C2=NS1 | Cc1snc2c1N(O)C(=O)C1OC21 | false | CC1CCC2C3CC3C(C)C(C)C12 | O=C1Nc2csnc2C2OC12 | 198.203 | 43.7375 | 0.62722 | 5 | 1 | 19 | 65.96 |
CC1NC(=S)NC11CN(C)N=C1C | CC1=NN(C)CC12NC(=S)NC2C | false | CC1CC(C)C2(C1)CC(C)CC2C | S=C1NCC2(C=NNC2)N1 | 198.295 | 56.8014 | -0.0873 | 3 | 2 | 27 | 39.66 |
CCON=C1NC(CO)=C(CC)S1 | CCON=c1[nH]c(CO)c(CC)s1 | false | CCCCC1CC(CC)C(CC)C1 | N=c1[nH]ccs1 | 202.279 | 51.1595 | 0.9831 | 4 | 2 | 27 | 57.61 |
CC1=CC(N)C2NNC(=S)NOC12 | CC1=CC(N)C2NNC(=S)NOC12 | true | CC1CCC2C(C)CC(C)C2CC1 | S=C1NNC2CC=CC2ON1 | 200.267 | 52.3985 | -1.0753 | 4 | 4 | 25 | 71.34 |
CCC1=CCC(C1O)C1=CSC=C1 | CCC1=CCC(c2ccsc2)C1O | false | CCC1CCC(C2CCCC2)C1C | C1=CCC(c2ccsc2)C1 | 194.299 | 56.0578 | 2.9327 | 2 | 1 | 27 | 20.23 |
COC1=CC(C)NCS(=O)(=O)C1=C | C=C1C(OC)=CC(C)NCS1(=O)=O | false | CCC1CC(C)CCC(C)(C)C1C | C=C1C=CCNCS1(=O)=O | 203.263 | 50.6165 | 0.3944 | 4 | 1 | 26 | 55.4 |
NC(=S)N1NC(CCC=C1)C1CO1 | NC(=S)N1C=CCCC(C2CO2)N1 | false | CC(C)C1CCCCC(C2CC2)C1 | C1=CNNC(C2CO2)CC1 | 199.279 | 53.6621 | 0.1115 | 3 | 2 | 26 | 53.82 |
CC1C2CC(C)(N2C)C2=C1N=NS2 | CC1c2nnsc2C2(C)CC1N2C | false | CC1C2CC(C)(C2C)C2CCCC12 | C1c2nnsc2C2CC1N2 | 195.291 | 51.844 | 1.5745 | 4 | 0 | 26 | 29.02 |
CN1C(SC2=C1C1CC1CC2)=NO | Cn1c2c(sc1=NO)CCC1CC21 | false | CCC1CC2CCC3CC3C2C1C | N=c1[nH]c2c(s1)CCC1CC21 | 196.275 | 49.8085 | 1.4262 | 4 | 1 | 25 | 37.52 |
CC(C)OCC1=CSC(N)=C1C#N | CC(C)OCc1csc(N)c1C#N | false | CCC1C(C)CCC1CCC(C)C | c1ccsc1 | 196.275 | 53.3714 | 2.12698 | 4 | 1 | 25 | 59.04 |
C#CC1CC=NN2SC(N=C2)=NC1 | C#CC1CC=NN2C=NC(=NC1)S2 | false | CCC1CCCC2CCC(CC1)C2 | C1=NC2=NCCCC=NN1S2 | 192.247 | 55.656 | 0.9734 | 5 | 0 | 21 | 40.32 |
OCC1N=CNOCC2=NC=C1S2 | OCC1N=CNOCc2ncc1s2 | false | CCC1CCCCCC2CCC1C2 | C1=NCc2cnc(s2)CON1 | 199.235 | 48.3575 | 0.2396 | 6 | 2 | 22 | 66.74 |
CC(C#C)C(C)N(N=C)S(C)(=O)=O | C#CC(C)C(C)N(N=C)S(C)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 202.279 | 53.6908 | 0.5214 | 3 | 0 | 27 | 49.74 | |
CC(O)CN1CCS(=O)(=O)C1C#C | C#CC1N(CC(C)O)CCS1(=O)=O | false | CCC1C(CC(C)C)CCC1(C)C | O=S1(=O)CCNC1 | 203.263 | 49.6616 | -0.9431 | 4 | 1 | 26 | 57.61 |
C=NOS(=O)(=O)N1CC2CC1C2=O | C=NOS(=O)(=O)N1CC2CC1C2=O | true | CCCC(C)(C)C1CC2CC1C2C | O=C1C2CNC1C2 | 204.207 | 43.1618 | -0.8634 | 5 | 0 | 21 | 76.04 |
CC1(O)C2CCC3C1C2CS3(=O)=O | CC1(O)C2CCC3C1C2CS3(=O)=O | true | CC1(C)CC2C3CCC1C2C3(C)C | O=S1(=O)CC2C3CCC1C2C3 | 202.275 | 47.9026 | 0.1904 | 3 | 1 | 27 | 54.37 |
N=C1C=CNC2=C1CS(=O)(=O)C2=O | N=c1cc[nH]c2c1CS(=O)(=O)C2=O | false | CC1CCCC2C1CC(C)(C)C2C | N=c1cc[nH]c2c1CS(=O)(=O)C2=O | 198.203 | 43.6017 | -0.43723 | 4 | 2 | 19 | 90.85 |
CCC1(CC=NOS(=O)(=O)C1)C=O | CCC1(C=O)CC=NOS(=O)(=O)C1 | false | CCC1(CC)CCCCC(C)(C)C1 | O=S1(=O)CCCC=NO1 | 205.235 | 46.7688 | 0.3176 | 5 | 0 | 24 | 72.8 |
COC1C(C)N(C)C2=C1C(N)=CS2 | COC1c2c(N)csc2N(C)C1C | false | CCC1C(C)C(C)C2CCC(C)C12 | c1cc2c(s1)NCC2 | 198.291 | 56.3464 | 1.8561 | 4 | 1 | 27 | 38.49 |
C1NC2CC11CC2C2=C(O1)C=NS2 | c1nsc2c1OC13CNC(C1)C2C3 | false | C1CC2CC34CCC(C3)C(C4)C2C1 | c1nsc2c1OC13CNC(C1)C2C3 | 194.259 | 49.2387 | 1.1235 | 4 | 1 | 23 | 34.15 |
NC(=O)C#CC1=CSC2=C1CCO2 | NC(=O)C#Cc1csc2c1CCO2 | false | CC(C)CCC1CCC2CCCC21 | c1cc2c(s1)OCC2 | 193.227 | 49.5904 | 0.5198 | 3 | 1 | 20 | 52.32 |
CC1NC(C1C#N)C1=NN=C(N)S1 | CC1NC(c2nnc(N)s2)C1C#N | false | CCC1C(C)CC1C1CCC(C)C1 | c1nnc(C2CCN2)s1 | 195.251 | 48.7631 | 0.29288 | 6 | 2 | 22 | 87.62 |
CN(C(=S)N1CC1)C1(C)COC=C1 | CN(C(=S)N1CC1)C1(C)C=COC1 | false | CC(C1CC1)C(C)C1(C)CCCC1 | S=C(NC1C=COC1)N1CC1 | 198.291 | 55.431 | 0.8213 | 2 | 0 | 27 | 15.48 |
CN(CC(C#C)C#C)C(=S)N1CC1 | C#CC(C#C)CN(C)C(=S)N1CC1 | false | CCC(CC)CC(C)C(C)C1CC1 | C1CN1 | 192.287 | 57.957 | 0.4013 | 1 | 0 | 25 | 6.25 |
C=CC=CC1C(=C)NC(=N)S1(=O)=O | C=CC=CC1C(=C)NC(=N)S1(=O)=O | true | CCCCC1C(C)CC(C)C1(C)C | C=C1CS(=O)(=O)C(=N)N1 | 198.247 | 52.0472 | 0.56367 | 3 | 2 | 23 | 70.02 |
C=NOCC1COC2CC2S1(=O)=O | C=NOCC1COC2CC2S1(=O)=O | true | CCCCC1CCC2CC2C1(C)C | O=S1(=O)CCOC2CC21 | 205.235 | 46.3538 | -0.4269 | 5 | 0 | 24 | 64.96 |
CC(N=C1C=C(O)SN1C=O)C#N | CC(C#N)N=c1cc(O)sn1C=O | false | CCC(C)CC1CC(C)CC1CC | N=c1ccs[nH]1 | 197.219 | 46.7603 | 0.10628 | 6 | 1 | 20 | 78.38 |
CC1=C(C2CN2)N(O)C(C#N)=C1Cl | Cc1c(Cl)c(C#N)n(O)c1C1CN1 | false | CCC1C(C)C(C)C(C2CC2)C1C | c1c[nH]c(C2CN2)c1 | 197.625 | 46.8222 | 1.2032 | 4 | 2 | 21 | 70.89 |
NC(=S)N1C=CC(C#N)C1=CC#C | C#CC=C1C(C#N)C=CN1C(N)=S | false | CCCC1C(CC)CCC1C(C)C | C=C1CC=CN1 | 189.243 | 53.7834 | 0.71618 | 2 | 1 | 20 | 53.05 |
OC1=C(Cl)C2=C(C3CC2C3)N1C=N | N=Cn1c(O)c(Cl)c2c1C1CC2C1 | false | CCC1C(C)C(C)C2C3CC(C3)C12 | c1cc2c([nH]1)C1CC2C1 | 196.637 | 50.0045 | 2.27687 | 3 | 2 | 22 | 49.01 |
OCC1=C(C2NC2C1)S(=O)(=O)C#C | C#CS(=O)(=O)C1=C(CO)CC2NC12 | false | CCC1CC2CC2C1C(C)(C)CC | C1=CC2NC2C1 | 199.231 | 47.1933 | -1.0176 | 4 | 2 | 22 | 76.31 |
NC(=S)NC1=C(CCCOC1)C=O | NC(=S)NC1=C(C=O)CCCOC1 | false | CCC1CCCCCC1CC(C)C | C1=CCOCCC1 | 200.263 | 53.0641 | 0.083 | 3 | 2 | 25 | 64.35 |
CC1CC2C(N)C1S(=O)(=O)NC2=O | CC1CC2C(=O)NS(=O)(=O)C1C2N | false | CC1CC(C)(C)C2C(C)CC1C2C | O=C1NS(=O)(=O)C2CCC1C2 | 204.251 | 46.0969 | -1.2021 | 4 | 2 | 25 | 89.26 |
O=C1NC(=S)NC(=O)C2(CC2)CO1 | O=C1NC(=S)NC(=O)C2(CC2)CO1 | true | CC1CCC2(CC2)C(C)CC(C)C1 | O=C1NC(=S)NC(=O)C2(CC2)CO1 | 200.219 | 46.8914 | -0.0925 | 4 | 2 | 21 | 67.43 |
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