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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CCC=CCS(=O)(=O)C1C=O | CC1=CCC=CCS(=O)(=O)C1C=O | true | CCC1C(C)CCCCCC1(C)C | O=S1(=O)CC=CCC=CC1 | 200.259 | 51.1528 | 0.8749 | 3 | 0 | 25 | 51.21 |
CC1N=C(N)C2=CS(=O)(=O)NC12C | CC1N=C(N)C2=CS(=O)(=O)NC21C | false | CC1CC(C)C2(C)CC(C)(C)CC12 | O=S1(=O)C=C2C=NCC2N1 | 201.251 | 49.6279 | -0.6787 | 4 | 2 | 24 | 84.55 |
CC1CC(N)C(O)(C1C)S(O)(=O)=O | CC1CC(N)C(O)(S(=O)(=O)O)C1C | false | CC1CC(C)C(C)(C(C)(C)C)C1C | C1CCCC1 | 209.267 | 47.4188 | -0.434 | 4 | 3 | 28 | 100.62 |
CC1C(C)S(=O)(=O)C(O)(C=C)C1=C | C=CC1(O)C(=C)C(C)C(C)S1(=O)=O | false | CCC1(C)C(C)C(C)C(C)C1(C)C | C=C1CCS(=O)(=O)C1 | 202.275 | 51.8326 | 0.8702 | 3 | 1 | 27 | 54.37 |
CC(O)C(N)CCNC1=CSC=C1 | CC(O)C(N)CCNc1ccsc1 | false | CC(C)C(C)CCCC1CCCC1 | c1ccsc1 | 200.307 | 57.0819 | 1.2582 | 4 | 3 | 29 | 58.28 |
CC1N2CC2C2CNC(C2)S1(=O)=O | CC1N2CC2C2CNC(C2)S1(=O)=O | true | CC1C2CC2C2CCC(C2)C1(C)C | O=S1(=O)CN2CC2C2CNC1C2 | 202.279 | 48.7735 | -0.6194 | 4 | 1 | 27 | 49.18 |
COC1C(CCN)C2=NSC(C)=C12 | COC1c2c(nsc2C)C1CCN | false | CCCC1C(CC)C2C(C)CCC12 | c1snc2c1CC2 | 198.291 | 53.0134 | 1.58502 | 4 | 1 | 27 | 48.14 |
CN(C)C(=S)N1OCCC11CCC1 | CN(C)C(=S)N1OCCC12CCC2 | false | CC(C)C(C)C1CCCC12CCC2 | C1CC2(C1)CCON2 | 200.307 | 55.275 | 1.3929 | 2 | 0 | 29 | 15.71 |
CCN1C=C2C(N)=CS(=O)(=O)C2=N1 | CCn1cc2c(n1)S(=O)(=O)C=C2N | false | CCC1CC2C(C)CC(C)(C)C2C1 | O=S1(=O)C=Cc2c[nH]nc21 | 199.235 | 47.2512 | -0.0526 | 5 | 1 | 22 | 77.98 |
CC1C(C)N1C(=S)N1CCC(=O)N1 | CC1C(C)N1C(=S)N1CCC(=O)N1 | true | CC1CCC(C(C)C2C(C)C2C)C1 | O=C1CCN(C(=S)N2CC2)N1 | 199.279 | 52.8267 | 0.1008 | 2 | 1 | 26 | 35.35 |
CN1C2CC2OC(C1=N)S(C)(=O)=O | CN1C(=N)C(S(C)(=O)=O)OC2CC21 | false | CC1C(C)C(C(C)(C)C)CC2CC21 | N=C1COC2CC2N1 | 204.251 | 47.3995 | -0.56273 | 4 | 1 | 25 | 70.46 |
CC(O)C(N)S(=O)(=O)OC1(C)CC1 | CC(O)C(N)S(=O)(=O)OC1(C)CC1 | true | CC(C)C(C)C(C)(C)CC1(C)CC1 | C1CC1 | 209.267 | 47.3 | -0.4491 | 5 | 2 | 28 | 89.62 |
CCC(N(O)C(=S)NC=C)C(C)=C | C=CNC(=S)N(O)C(CC)C(=C)C | false | CCCC(C)C(C)C(CC)C(C)C | 200.307 | 58.4492 | 2.0503 | 2 | 2 | 29 | 35.5 | |
CN1CC(=N)N(C=C)C(=S)NC1=O | C=CN1C(=N)CN(C)C(=O)NC1=S | false | CCC1C(C)CC(C)C(C)CC1C | N=C1CNC(=O)NC(=S)N1 | 198.251 | 53.5224 | 0.34907 | 3 | 2 | 23 | 59.43 |
CC1=CC2=CSC(NCCNC1)=C2 | CC1=Cc2csc(c2)NCCNC1 | false | CC1CCCCCC2CCC(C1)C2 | C1=Cc2csc(c2)NCCNC1 | 194.303 | 59.3294 | 2.1665 | 3 | 2 | 27 | 24.06 |
CC(C)N1C2CC2C2=C(N)SC=C12 | CC(C)N1c2csc(N)c2C2CC21 | false | CC(C)C1C2CC2C2C(C)CCC12 | c1scc2c1NC1CC21 | 194.303 | 57.4924 | 2.4146 | 3 | 1 | 27 | 29.26 |
OCCC1=C(CCC=C)NC(=N)S1 | C=CCCc1[nH]c(=N)sc1CCO | false | CCCCC1CC(C)CC1CCC | N=c1[nH]ccs1 | 198.291 | 53.8322 | 1.20907 | 3 | 3 | 27 | 59.87 |
NC1=NNC2=C1OC(=C)S(=O)(=O)C2 | C=C1Oc2c(N)n[nH]c2CS1(=O)=O | false | CC1CCC2CC(C)(C)C(C)CC12 | C=C1Oc2cn[nH]c2CS1(=O)=O | 201.207 | 45.3919 | -0.2297 | 5 | 2 | 20 | 98.07 |
CCC1CC2C(OC=O)C2S1(=O)=O | CCC1CC2C(OC=O)C2S1(=O)=O | true | CCCC1C2CC(CC)C(C)(C)C12 | O=S1(=O)CCC2CC21 | 204.247 | 45.8308 | 0.1235 | 4 | 0 | 25 | 60.44 |
CC12OCC1N(C=O)N=CS2(=O)=O | CC12OCC1N(C=O)N=CS2(=O)=O | true | CCC1CCC(C)(C)C2(C)CCC12 | O=S1(=O)C=NNC2COC21 | 204.207 | 43.4598 | -1.0685 | 5 | 0 | 21 | 76.04 |
CC(O)C1ON=CS(=O)(=O)C11CN1 | CC(O)C1ON=CS(=O)(=O)C12CN2 | false | CC(C)C1CCCC(C)(C)C12CC2 | O=S1(=O)C=NOCC12CN2 | 206.223 | 44.6993 | -1.5764 | 6 | 2 | 23 | 97.9 |
CN1CC=C(C#C)C1=CS(N)(=O)=O | C#CC1=CCN(C)C1=CS(N)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | C=C1C=CCN1 | 198.247 | 50.7362 | -0.3787 | 3 | 1 | 23 | 63.4 |
ONC=C(O)C1=CSC(NC=O)=C1 | O=CNc1cc(C(O)=CNO)cs1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 200.219 | 49.5337 | 1.1516 | 5 | 4 | 21 | 81.59 |
CCC1C2=NSC=C2C1(N)CCN | CCC1c2nscc2C1(N)CCN | false | CCCC1(C)C(CC)C2CCCC21 | c1snc2c1CC2 | 197.307 | 54.6828 | 1.1531 | 4 | 2 | 28 | 64.93 |
CC(C#C)C1=CN(OC1)S(C)(=O)=O | C#CC(C)C1=CN(S(C)(=O)=O)OC1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | C1=CNOC1 | 201.247 | 48.7148 | 0.3464 | 3 | 0 | 24 | 46.61 |
CC1CC2C=CS(=O)(=O)C1C21CC1 | CC1CC2C=CS(=O)(=O)C1C21CC1 | true | CC1CC2CCC(C)(C)C1C21CC1 | O=S1(=O)C=CC2CCC1C21CC1 | 198.287 | 50.7858 | 1.7333 | 2 | 0 | 27 | 34.14 |
CCC1C2OC(C)(C3OC23)S1(=O)=O | CCC1C2OC(C)(C3OC23)S1(=O)=O | true | CCC1C2CC(C)(C3CC23)C1(C)C | O=S1(=O)CC2OC1C1OC21 | 204.247 | 44.9378 | 0.0758 | 4 | 0 | 25 | 55.9 |
C=C1OC2(CNC1S(=O)(=O)C2)C=O | C=C1OC2(C=O)CNC1S(=O)(=O)C2 | false | CCC12CCC(C(C)C1)C(C)(C)C2 | C=C1OC2CNC1S(=O)(=O)C2 | 203.219 | 44.5975 | -1.1879 | 5 | 1 | 22 | 72.47 |
CC(=C)NC1=NN(C=N)C(C)=C1Cl | C=C(C)Nc1nn(C=N)c(C)c1Cl | false | CCC1CC(CC(C)C)C(C)C1C | c1cn[nH]c1 | 198.657 | 54.5924 | 2.24559 | 4 | 2 | 24 | 53.7 |
O=CC12CC(C1)C1=C(N2)OC(=O)S1 | O=CC12CC(C1)c1sc(=O)oc1N2 | false | CCC12CC3CC(C)CC3C(C1)C2 | O=c1oc2c(s1)C1CC(C1)N2 | 197.215 | 47.2477 | 0.9419 | 5 | 1 | 20 | 59.31 |
CC=CCOC1CCC=CS1(=O)=O | CC=CCOC1CCC=CS1(=O)=O | true | CCCCCC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
OC1CNC2C(=O)NNC1S2(=O)=O | O=C1NNC2C(O)CNC1S2(=O)=O | false | CC1CCC2C(C)CCC1C2(C)C | O=C1NNC2CCNC1S2(=O)=O | 207.211 | 41.7837 | -3.3481 | 6 | 4 | 22 | 107.53 |
CNC1=CSC2=C1OC(=C2)N(C)C | CNc1csc2cc(N(C)C)oc12 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2sccc2o1 | 196.275 | 57.9647 | 2.602 | 4 | 1 | 25 | 28.41 |
CN1C(C)=C2NC(SC2=C1O)=NN | Cc1c2[nH]c(=NN)sc2c(O)n1C | false | CCC1CC2C(C)C(C)C(C)C2C1 | N=c1[nH]c2c[nH]cc2s1 | 198.251 | 51.2989 | 0.35632 | 5 | 3 | 23 | 79.33 |
CC1COC(NC(N)=S)=CC(=O)N1 | CC1COC(NC(N)=S)=CC(=O)N1 | true | CC(C)CC1CCC(C)CC(C)C1 | O=C1C=COCCN1 | 201.251 | 51.5608 | -0.8041 | 3 | 3 | 24 | 76.38 |
CC1=NOC2=C(O)C=C(Cl)C=C2O1 | CC1=NOc2c(O)cc(Cl)cc2O1 | false | CC1CCC2C(C)CC(C)CC2C1 | C1=NOc2ccccc2O1 | 199.593 | 47.4818 | 2.1502 | 4 | 1 | 19 | 51.05 |
CC12CC3(C)CC1S(=O)(=O)C2CC3 | CC12CCC3C(C)(C1)C(C2)S3(=O)=O | false | CC12CCC3C(C)(C)C(C1)C3(C)C2 | O=S1(=O)C2CCC3CC2C1C3 | 200.303 | 51.1778 | 1.7522 | 2 | 0 | 29 | 34.14 |
CS(=O)(=O)OCC1OC=CC2OC12 | CS(=O)(=O)OCC1OC=CC2OC21 | false | CC(C)(C)CCC1CCCC2CC12 | C1=CC2OC2CO1 | 206.219 | 43.4698 | -0.3575 | 5 | 0 | 23 | 65.13 |
CC1C2NC1C(=O)N1C(=O)SN=C21 | CC1C2NC1c1nsc(=O)n1C2=O | false | CC1CCC2C3CC(C3C)C(C)C12 | O=C1C2CC(N2)c2nsc(=O)n21 | 197.219 | 45.8292 | -0.3924 | 6 | 1 | 20 | 63.99 |
CC=C(C)C1=CSC(O1)=NNC=N | CC=C(C)c1csc(=NNC=N)o1 | false | CCCCC1CCC(C(C)CC)C1 | N=c1occs1 | 197.263 | 53.3924 | 1.77667 | 4 | 2 | 24 | 61.38 |
C=C1CCN=C(N1)OC1=NSN=C1 | C=C1CCN=C(Oc2cnsn2)N1 | false | CC1CCCC(CC2CCCC2)C1 | C=C1CCN=C(Oc2cnsn2)N1 | 196.235 | 49.7317 | 0.7799 | 6 | 1 | 21 | 59.4 |
ClC1=C2CCN2C2=C1CC1NC1C2 | Clc1c2c(n3c1CC3)CC1NC1C2 | false | CC1C2CCC2C2CC3CC3CC12 | c1c2c(n3c1CC3)CC1NC1C2 | 194.665 | 51.2657 | 1.1366 | 2 | 1 | 24 | 26.87 |
O=S1(=O)C2COC3CCC2C13C#N | N#CC12C3CCC1C(CO3)S2(=O)=O | false | CCC12C3CCC(C1CC3)C2(C)C | O=S1(=O)C2COC3CCC2C31 | 199.231 | 43.5158 | -0.14542 | 4 | 0 | 22 | 67.16 |
CC1=CN2C(COC(=O)C2=O)=C1Cl | Cc1cn2c(c1Cl)COC(=O)C2=O | false | CC1CC2C(C)C(C)CCC2C1C | O=C1OCc2cccn2C1=O | 199.593 | 44.6015 | 1.14692 | 4 | 0 | 19 | 48.3 |
CN(CC1=CNC(C#C)=C1Cl)C=O | C#Cc1[nH]cc(CN(C)C=O)c1Cl | false | CCC(C)CC1CCC(CC)C1C | c1cc[nH]c1 | 196.637 | 51.2687 | 1.2376 | 1 | 1 | 22 | 36.1 |
CC#CC(CO)OC1=CC(Cl)=CN1 | CC#CC(CO)Oc1cc(Cl)c[nH]1 | false | CCCC(CC)CC1CCC(C)C1 | c1cc[nH]c1 | 199.637 | 50.7545 | 1.4311 | 2 | 2 | 23 | 45.25 |
CNC1=C(Cl)C=C(S1)C1CC(C)O1 | CNc1sc(C2CC(C)O2)cc1Cl | false | CCC1CC(C2CC(C)C2)CC1C | c1csc(C2CCO2)c1 | 217.721 | 56.7807 | 3.2931 | 3 | 1 | 25 | 21.26 |
ON1C=C(Cl)C(=N1)C1=NNCC1=C | C=C1CNN=C1c1nn(O)cc1Cl | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1CNN=C1c1cc[nH]n1 | 198.613 | 48.1012 | 0.6373 | 5 | 2 | 20 | 62.44 |
CCC12CC(C1)ON=C(C)S2(=O)=O | CCC12CC(C1)ON=C(C)S2(=O)=O | true | CCC12CC(CCC(C)C1(C)C)C2 | O=S1(=O)C=NOC2CC1C2 | 203.263 | 49.1578 | 1.076 | 4 | 0 | 26 | 55.73 |
CC1=CC2=C(S1)C=C(C)OC2C=C | C=CC1OC(C)=Cc2sc(C)cc21 | false | CCC1CC(C)CC2CC(C)CC12 | C1=Cc2sccc2CO1 | 192.283 | 56.73 | 3.67462 | 2 | 0 | 25 | 9.23 |
C=C1C(C#N)C2CNCC1S2(=O)=O | C=C1C(C#N)C2CNCC1S2(=O)=O | true | CCC1C(C)C2CCCC1C2(C)C | C=C1CC2CNCC1S2(=O)=O | 198.247 | 47.6085 | -0.54882 | 4 | 1 | 23 | 69.96 |
CC1=CSC(CON=CCN)=C1C | Cc1csc(CON=CCN)c1C | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 198.291 | 56.1284 | 1.82604 | 4 | 1 | 27 | 47.61 |
O=S1(=O)COC2CC2C2=NNCC12 | O=S1(=O)COC2CC2C2=NNCC21 | false | CC1(C)CCC2CC2C2CCCC21 | O=S1(=O)COC2CC2C2=NNCC21 | 202.235 | 45.9925 | -0.8948 | 5 | 1 | 23 | 67.76 |
NCC1(ON=C)C(N)C2=CSN=C12 | C=NOC1(CN)c2nscc2C1N | false | CCCC1(CC)C(C)C2CCCC21 | c1snc2c1CC2 | 198.251 | 50.4088 | -0.0573 | 6 | 2 | 23 | 86.52 |
NC(=N)C1CCC(CS(N)(=O)=O)O1 | N=C(N)C1CCC(CS(N)(=O)=O)O1 | false | CC(C)C1CCC(CC(C)(C)C)C1 | C1CCOC1 | 207.255 | 47.7833 | -1.24153 | 4 | 3 | 26 | 119.26 |
CC1=C(N=NS1)C1=CNC=C1CO | Cc1snnc1-c1c[nH]cc1CO | false | CCC1CCCC1C1CCCC1C | c1cc(-c2csnn2)c[nH]1 | 195.247 | 50.3555 | 1.33392 | 4 | 2 | 22 | 61.8 |
CC(=C)CC=C(C#C)S(=O)(=O)NO | C#CC(=CCC(=C)C)S(=O)(=O)NO | false | CCC(CCC(C)C)C(C)(C)CC | 201.247 | 50.189 | 0.7783 | 3 | 2 | 24 | 66.4 | |
CNN=COC1=C(N)C(=CS1)C#C | C#Cc1csc(OC=NNC)c1N | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 195.247 | 54.8461 | 0.8531 | 5 | 2 | 22 | 59.64 |
CC1C(C1(C)C)S(=O)(=O)N(N)C=N | CC1C(S(=O)(=O)N(N)C=N)C1(C)C | false | CCC(C)C(C)(C)C1C(C)C1(C)C | C1CC1 | 205.283 | 50.4629 | 0.14347 | 4 | 2 | 28 | 87.25 |
C=CC1C2OCCC2(C#C)S1(=O)=O | C#CC12CCOC1C(C=C)S2(=O)=O | false | CCC1C2CCCC2(CC)C1(C)C | O=S1(=O)CC2OCCC21 | 198.243 | 48.8258 | 0.1303 | 3 | 0 | 23 | 43.37 |
CC(C)NC1=CS(=O)(=O)C(=N)N1O | CC(C)NC1=CS(=O)(=O)C(=N)N1O | true | CC(C)CC1CC(C)(C)C(C)C1C | N=C1NC=CS1(=O)=O | 205.239 | 46.6267 | -0.16233 | 5 | 3 | 24 | 93.49 |
N=C1NC=C(CC2(CCC2)C#C)S1 | C#CC1(Cc2c[nH]c(=N)s2)CCC1 | false | CCC1(CC2CCC(C)C2)CCC1 | N=c1[nH]cc(CC2CCC2)s1 | 192.287 | 53.3454 | 1.90167 | 2 | 2 | 25 | 39.64 |
CC1OS(=O)(=O)C2NC2C1N1CC1 | CC1OS(=O)(=O)C2NC2C1N1CC1 | true | CC1CC(C)(C)C2CC2C1C1CC1 | O=S1(=O)OCC(N2CC2)C2NC21 | 204.251 | 45.5395 | -1.283 | 5 | 1 | 25 | 68.32 |
CCC(C#C)C#CC1=C(C)SC=C1 | C#CC(C#Cc1ccsc1C)CC | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 188.295 | 58.548 | 3.06742 | 1 | 0 | 25 | 0 |
CC#CCC1CCC(=C)CS1(=O)=O | C=C1CCC(CC#CC)S(=O)(=O)C1 | false | CCCCC1CCC(C)CC1(C)C | C=C1CCCS(=O)(=O)C1 | 198.287 | 54.0158 | 1.5332 | 2 | 0 | 27 | 34.14 |
CON(C)S(=O)(=O)CC1(CN)CO1 | CON(C)S(=O)(=O)CC1(CN)CO1 | true | CCC(C)C(C)(C)CC1(CC)CC1 | C1CO1 | 210.255 | 46.2962 | -1.4629 | 5 | 1 | 27 | 85.16 |
CCC1NCC2CNS(=O)(=O)CC12 | CCC1NCC2CNS(=O)(=O)CC21 | false | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)CC2CNCC2CN1 | 204.295 | 50.8512 | -0.4664 | 3 | 2 | 29 | 58.2 |
CC1N(C(C)C1(C)O)C1=CSN=N1 | CC1N(c2csnn2)C(C)C1(C)O | false | CC1C(C2CCCC2)C(C)C1(C)C | c1snnc1N1CCC1 | 199.279 | 51.9358 | 0.8861 | 5 | 1 | 26 | 49.25 |
CC1=CC(=O)SN1NCC(O)CN | Cc1cc(=O)sn1NCC(O)CN | false | CCC(C)CCC1CC(C)CC1C | O=c1cc[nH]s1 | 203.267 | 52.6049 | -0.91868 | 6 | 3 | 26 | 80.28 |
C=COC1CCCOC2=C1N=CS2 | C=COC1CCCOc2scnc21 | false | CCCC1CCCCC2CCCC12 | c1nc2c(s1)OCCCC2 | 197.259 | 50.866 | 2.5169 | 4 | 0 | 24 | 31.35 |
O=C1NSC=C1OC1OCC2CC12 | O=c1[nH]scc1OC1OCC2CC21 | false | CC1CCCC1CC1CCC2CC12 | O=c1[nH]scc1OC1OCC2CC21 | 199.231 | 46.9047 | 0.8076 | 4 | 1 | 22 | 51.32 |
CC(=N)NC1=COC2=C1OC=C2Cl | CC(=N)Nc1coc2c(Cl)coc12 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2occc2o1 | 198.609 | 50.5134 | 3.08827 | 3 | 2 | 20 | 62.16 |
N=C1NOS(=O)(=O)OC1(C#C)C#C | C#CC1(C#C)OS(=O)(=O)ONC1=N | false | CCC1(CC)CC(C)(C)CCC1C | N=C1COS(=O)(=O)ON1 | 200.175 | 42.3492 | -1.23493 | 5 | 2 | 17 | 88.48 |
CC#CC(=O)C1=C(N)SC(=C1)C#N | CC#CC(=O)c1cc(C#N)sc1N | false | CCCC(C)C1CC(CC)CC1C | c1ccsc1 | 190.227 | 51.2269 | 1.40798 | 4 | 1 | 19 | 66.88 |
CC1OC(C=C)C1N(C=O)C(N)=S | C=CC1OC(C)C1N(C=O)C(N)=S | false | CCC1CC(C)C1C(CC)C(C)C | C1COC1 | 200.263 | 53.0084 | 0.0303 | 3 | 1 | 25 | 55.56 |
CNN1C(=S)NC2=CNC(C#N)=C12 | CNn1c(=S)[nH]c2c[nH]c(C#N)c21 | false | CCC1CCC2CC(C)C(CC)C12 | S=c1[nH]c2c[nH]cc2[nH]1 | 193.235 | 51.4731 | 1.07197 | 4 | 3 | 20 | 72.33 |
CC1=C(NC=C1C1=CC=NS1)N=N | Cc1c(-c2ccns2)c[nH]c1N=N | false | CCC1CCC(C2CCCC2)C1C | c1cc(-c2cc[nH]c2)sn1 | 192.247 | 51.4454 | 3.10909 | 4 | 2 | 21 | 64.89 |
C=C1C=CCS(=O)(=O)NC1=NC=N | C=C1C=CCS(=O)(=O)NC1=NC=N | true | CCCC1CC(C)(C)CCCC1C | C=C1C=CCS(=O)(=O)NC1=N | 199.235 | 51.4212 | 0.03737 | 3 | 2 | 22 | 82.38 |
OC=CC1=C2CCNC1=C(Cl)C=C2 | OC=Cc1c2ccc(Cl)c1NCC2 | false | CCCC1C2CCCC1C(C)CC2 | c1cc2cc(c1)NCC2 | 195.649 | 55.3085 | 2.8367 | 2 | 2 | 23 | 32.26 |
CC1=C(O)NC2=C1C1=C(O2)N=CS1 | Cc1c(O)[nH]c2oc3ncsc3c12 | false | CC1CC2CC3CCCC3C2C1C | c1cc2c([nH]1)oc1ncsc12 | 194.215 | 50.1445 | 2.38462 | 4 | 2 | 19 | 62.05 |
OC1=C2CC(CN2C(=O)S1)=CC#C | C#CC=C1Cc2c(O)sc(=O)n2C1 | false | CCCC1CC2C(C)CC(C)C2C1 | C=C1Cc2csc(=O)n2C1 | 193.227 | 50.8638 | 0.7311 | 4 | 1 | 20 | 42.23 |
COCC(ONC(=S)NN)C=CC | CC=CC(COC)ONC(=S)NN | false | CCCC(CCC)CCC(C)CC | 205.283 | 54.6198 | -0.1531 | 4 | 3 | 28 | 68.54 | |
CC12CC(O1)C(=CC2=C)S(N)(=O)=O | C=C1C=C(S(N)(=O)=O)C2CC1(C)O2 | false | CC1CC(C(C)(C)C)C2CC1(C)C2 | C=C1C=CC2CC1O2 | 201.247 | 48.2252 | 0.2762 | 3 | 1 | 24 | 69.39 |
NC12CN(C1)C1=CSN=C1CC2=C | C=C1Cc2nscc2N2CC1(N)C2 | false | CC1CC2CCCC2C2CC1(C)C2 | C=C1Cc2nscc2N2CC1C2 | 193.275 | 54.0894 | 0.7729 | 4 | 1 | 24 | 42.15 |
CCN1C=CC2C(O)C2NS1(=O)=O | CCN1C=CC2C(O)C2NS1(=O)=O | true | CCC1CCC2C(C)C2CC1(C)C | O=S1(=O)NC=CC2CC2N1 | 204.251 | 46.8603 | -0.9707 | 3 | 2 | 25 | 69.64 |
CNC1C2=CON=C2C(C)S1(=O)=O | CNC1c2conc2C(C)S1(=O)=O | false | CCC1C2CCCC2C(C)C1(C)C | O=S1(=O)Cc2conc2C1 | 202.235 | 45.6385 | 0.382 | 5 | 1 | 23 | 72.2 |
CC1(CC(O)(C2CN2)S1(=O)=O)C#N | CC1(C#N)CC(O)(C2CN2)S1(=O)=O | false | CCC1(C)CC(C)(C2CC2)C1(C)C | O=S1(=O)CCC1C1CN1 | 202.235 | 44.2953 | -1.25242 | 5 | 2 | 23 | 100.1 |
CC(NS(=O)(=O)C=C)=CC#CCO | C=CS(=O)(=O)NC(C)=CC#CCO | false | CCCCCC(C)CC(C)(C)CC | 201.247 | 50.8713 | -0.0512 | 3 | 2 | 24 | 66.4 | |
CC1=C(SC=C1O)C1=COCOC1 | Cc1c(O)csc1C1=COCOC1 | false | CC1CCC(C2CCCCC2)C1C | C1=C(c2cccs2)COCO1 | 198.243 | 50.6018 | 2.10732 | 4 | 1 | 23 | 38.69 |
CNC(=S)NCC1C(O)C=NN1C | CNC(=S)NCC1C(O)C=NN1C | true | CCC(C)CCC1C(C)CCC1C | C1=NNCC1 | 202.283 | 55.7102 | -1.259 | 4 | 3 | 27 | 59.89 |
NC1=CN=C(S1)C1CC2OCC2O1 | Nc1cnc(C2CC3OCC3O2)s1 | false | CC1CCC(C2CC3CCC3C2)C1 | c1csc(C2CC3OCC3O2)n1 | 198.247 | 48.4974 | 0.9541 | 5 | 1 | 23 | 57.37 |
CC(C#N)C(=O)CC1CS(=O)(=O)O1 | CC(C#N)C(=O)CC1CS(=O)(=O)O1 | true | CCC(C)C(C)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 203.219 | 43.0608 | -0.16612 | 5 | 0 | 22 | 84.23 |
OCS(=O)(=O)CNN(CC#C)C=N | C#CCN(C=N)NCS(=O)(=O)CO | false | CCCC(CC)CCC(C)(C)CC | 205.239 | 48.331 | -1.64463 | 5 | 3 | 24 | 93.49 | |
CN=CN(C)C1=NOC(C#N)=C1Cl | CN=CN(C)c1noc(C#N)c1Cl | false | CCCC(C)C1CCC(CC)C1C | c1cnoc1 | 198.613 | 49.047 | 1.29398 | 4 | 0 | 20 | 65.42 |
CCCC1=C(SC=C1CCO)C#C | C#Cc1scc(CCO)c1CCC | false | CCCC1CCC(CC)C1CCC | c1ccsc1 | 194.299 | 57.0388 | 2.2167 | 2 | 1 | 27 | 20.23 |
CCC(C)CN1CC=NNS1(=O)=O | CCC(C)CN1CC=NNS1(=O)=O | true | CCC(C)CC1CCCCC1(C)C | O=S1(=O)NCC=NN1 | 205.283 | 51.5755 | 0.1683 | 3 | 1 | 28 | 61.77 |
OC1CCC(=C)C#CC2=NC=C1S2 | C=C1C#Cc2ncc(s2)C(O)CC1 | false | CC1CCC2CCC(C2)C(C)CC1 | C=C1C#Cc2ncc(s2)CCC1 | 191.255 | 52.3258 | 1.878 | 3 | 1 | 22 | 33.12 |
CC1=C(C(=N)NC1=CO)S(N)(=O)=O | CC1=C(S(N)(=O)=O)C(=N)NC1=CO | false | CCC1CC(C)C(C(C)(C)C)C1C | C=C1C=CC(=N)N1 | 203.223 | 47.3814 | -0.47123 | 4 | 4 | 22 | 116.27 |
CS(=O)(=O)C1CC11CCON=CN1 | CS(=O)(=O)C1CC12CCON=CN2 | false | CC(C)(C)C1CC12CCCCCC2 | C1=NOCCC2(CC2)N1 | 204.251 | 48.1765 | -0.5047 | 5 | 1 | 25 | 67.76 |
CC=CC1C(C(C)S(N)(=O)=O)N1C | CC=CC1C(C(C)S(N)(=O)=O)N1C | true | CCCC1C(C)C1C(C)C(C)(C)C | C1CN1 | 204.295 | 52.7222 | -0.0779 | 3 | 1 | 29 | 63.17 |
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