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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=C(C=CC#N)N2N=CN=C2S1 | N#CC=Cc1c(O)sc2ncnn12 | false | CCCCC1C(C)CC2CCCC21 | c1nc2sccn2n1 | 192.203 | 47.1758 | 1.03318 | 6 | 1 | 17 | 74.21 |
CC#CC1=C2C(C=C)C(O)C2=NS1 | C=CC1c2c(nsc2C#CC)C1O | false | CCCC1CCC2C(C)C(CC)C12 | c1snc2c1CC2 | 191.255 | 52.5638 | 1.8311 | 3 | 1 | 22 | 33.12 |
CC1(O)C(N)C1C(=C)C1=CN=CS1 | C=C(c1cncs1)C1C(N)C1(C)O | false | CC(C1CCCC1)C1C(C)C1(C)C | C=C(c1cncs1)C1CC1 | 196.275 | 53.2372 | 0.8644 | 4 | 2 | 25 | 59.14 |
CNCC(CCC#N)C1=CC=CS1 | CNCC(CCC#N)c1cccs1 | false | CCCCC(CCC)C1CCCC1 | c1ccsc1 | 194.303 | 55.8337 | 2.35488 | 3 | 1 | 27 | 35.82 |
CCC1(O)C2CC2OC(=C)S1(=O)=O | C=C1OC2CC2C(O)(CC)S1(=O)=O | false | CCC1(C)C2CC2CC(C)C1(C)C | C=C1OC2CC2CS1(=O)=O | 204.247 | 46.2806 | 0.3897 | 4 | 1 | 25 | 63.6 |
O=S1(=O)OC2C3C1CC21C=CC3=C1 | O=S1(=O)OC2C3C4=CC2(C=C4)CC31 | false | CC1(C)CC2C3C4CCC2(C4)CC31 | O=S1(=O)OC2C3C4=CC2(C=C4)CC31 | 196.227 | 45.3438 | 0.5997 | 3 | 0 | 21 | 43.37 |
CON=C1CCC2=C1C(Cl)=C(C)S2 | CON=C1CCc2sc(C)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | N=C1CCc2sccc21 | 215.705 | 55.933 | 3.00662 | 3 | 0 | 23 | 21.59 |
CC1(C)ON(CC=C1)S(=O)(=O)C=O | CC1(C)C=CCN(S(=O)(=O)C=O)O1 | false | CCC(C)(C)C1CCCC(C)(C)C1 | C1=CCONC1 | 205.235 | 46.6803 | 0.0884 | 4 | 0 | 24 | 63.68 |
CC(C=C)N1SC(=NO)N=C1C#C | C#Cc1nc(=NO)sn1C(C)C=C | false | CCC1CC(CC)C(C(C)CC)C1 | N=c1nc[nH]s1 | 195.247 | 50.2965 | 0.9628 | 5 | 1 | 22 | 50.41 |
CC1C(NN=C1C#C)C1=NSN=C1 | C#CC1=NNC(c2cnsn2)C1C | false | CCC1CCC(C2CCCC2)C1C | C1=NNC(c2cnsn2)C1 | 192.247 | 51.2177 | 0.8077 | 5 | 1 | 21 | 50.17 |
COC1C(C)C1C1=CCS(=O)(=O)N1 | COC1C(C)C1C1=CCS(=O)(=O)N1 | true | CCC1C(C)C1C1CCC(C)(C)C1 | O=S1(=O)CC=C(C2CC2)N1 | 203.263 | 48.4565 | 0.0842 | 3 | 1 | 26 | 55.4 |
CC(O)(CC(N)=O)C1=CNC(=O)S1 | CC(O)(CC(N)=O)c1c[nH]c(=O)s1 | false | CC(C)CC(C)(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 202.235 | 48.3219 | -0.4807 | 4 | 3 | 23 | 96.18 |
O=C1CCNC1CS(=O)(=O)C1CN1 | O=C1CCNC1CS(=O)(=O)C1CN1 | true | CC1CCCC1CC(C)(C)C1CC1 | O=C1CCNC1CS(=O)(=O)C1CN1 | 204.251 | 46.9922 | -1.7385 | 5 | 2 | 25 | 85.18 |
CCC(C)C1NC(=S)NCC1C#N | CCC(C)C1NC(=S)NCC1C#N | true | CCC(C)C1CC(C)CCC1CC | S=C1NCCCN1 | 197.307 | 56.0824 | 1.01858 | 2 | 2 | 28 | 47.85 |
NC1=C(C#C)C(Cl)=C(N1)OCC=O | C#Cc1c(N)[nH]c(OCC=O)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 198.609 | 49.7091 | 0.8093 | 3 | 2 | 20 | 68.11 |
O=C1NSC2=C1NC1CCOC1O2 | O=c1[nH]sc2c1NC1CCOC1O2 | false | CC1CCC2CC3CCCC3CC12 | O=c1[nH]sc2c1NC1CCOC1O2 | 200.219 | 47.3354 | 0.3557 | 5 | 2 | 21 | 63.35 |
NC12CN(CC1O)C2C1=CN=CS1 | NC12CN(CC1O)C2c1cncs1 | false | CC1CC2CC1(C)C2C1CCCC1 | c1ncc(C2C3CCN2C3)s1 | 197.263 | 49.3532 | -0.4282 | 5 | 2 | 24 | 62.38 |
CCC1=CC(OC=C)=C(S1)C=CO | C=COc1cc(CC)sc1C=CO | false | CCCC1CC(CC)CC1CCC | c1ccsc1 | 196.271 | 56.1848 | 3.3615 | 3 | 1 | 25 | 29.46 |
CC1=C(Cl)C(=NC(N)=C1NO)C#N | Cc1c(Cl)c(C#N)nc(N)c1NO | false | CCC1CC(C)C(CC)C(C)C1C | c1ccncc1 | 198.613 | 48.5206 | 1.2984 | 5 | 3 | 20 | 94.96 |
COC1(C)CON=C1S(=O)(=O)NN | COC1(C)CON=C1S(=O)(=O)NN | true | CCC(C)(C)C1CCCC1(C)CC | C1=NOCC1 | 209.227 | 45.0439 | -1.4717 | 6 | 2 | 24 | 103.01 |
CC(=CCO)S(=O)(=O)OCC1CC1 | CC(=CCO)S(=O)(=O)OCC1CC1 | true | CCCC(C)C(C)(C)CCC1CC1 | C1CC1 | 206.263 | 48.4386 | 0.6389 | 4 | 1 | 27 | 63.6 |
CC(=C)COC1=NC2=C(S1)C=NS2 | C=C(C)COc1nc2sncc2s1 | false | CC(C)CCC1CC2CCCC2C1 | c1nc2sncc2s1 | 212.299 | 55.601 | 2.7077 | 5 | 0 | 21 | 35.01 |
O=CCCCC1=NSC2=NCCN12 | O=CCCCC1=NSC2=NCCN12 | true | CCCCCC1CCC2CCCC12 | C1=NSC2=NCCN12 | 197.263 | 53.949 | 1.0875 | 5 | 0 | 24 | 45.03 |
C=CC1CCC2CN1C1=CSN=C21 | C=CC1CCC2CN1c1csnc12 | false | CCC1CCC2CC1C1CCCC21 | c1snc2c1N1CCCC2C1 | 192.287 | 55.42 | 2.3951 | 3 | 0 | 25 | 16.13 |
CN1C(C=CC=O)C(=N)N(C)C1=S | CN1C(=N)C(C=CC=O)N(C)C1=S | false | CCCCC1C(C)C(C)C(C)C1C | N=C1CNC(=S)N1 | 197.263 | 54.8427 | 0.24947 | 3 | 1 | 24 | 47.4 |
NCC1=CN2C=CCC=CC2=C1Cl | NCc1cn2c(c1Cl)C=CCC=C2 | false | CCC1CC2CCCCCC2C1C | C1=Cc2cccn2C=CC1 | 194.665 | 56.3144 | 2.4878 | 2 | 1 | 24 | 30.95 |
NC1=NC(CC=CC=O)=C(S1)C=O | Nc1nc(CC=CC=O)c(C=O)s1 | false | CCCCCC1CC(C)CC1CC | c1cscn1 | 196.231 | 50.8219 | 0.8354 | 5 | 1 | 21 | 73.05 |
CC1(C)COC(=C)S(=O)(=O)C2OC12 | C=C1OCC(C)(C)C2OC2S1(=O)=O | false | CC1CCC(C)(C)C2CC2C1(C)C | C=C1OCCC2OC2S1(=O)=O | 204.247 | 46.4538 | 0.6537 | 4 | 0 | 25 | 55.9 |
CNCCC1(COC1C)NC(N)=S | CNCCC1(NC(N)=S)COC1C | false | CCCCC1(CC(C)C)CCC1C | C1COC1 | 203.311 | 56.6098 | -0.4134 | 3 | 3 | 30 | 59.31 |
CC1(CS(O)(=O)=O)C2CNCCN12 | CC1(CS(=O)(=O)O)C2CNCCN21 | false | CC(C)(C)CC1(C)C2CCCCC21 | C1CN2CC2CN1 | 206.267 | 48.1843 | -1.0797 | 4 | 2 | 27 | 69.41 |
CC1N=CN(CCN)C(=S)N2CC12 | CC1N=CN(CCN)C(=S)N2CC12 | true | CCCC1CCC(C)C2CC2C1C | S=C1NC=NCC2CN12 | 198.295 | 56.8064 | -0.3534 | 3 | 1 | 27 | 44.63 |
COC1(C#C)C(C)C=NOS1(=O)=O | C#CC1(OC)C(C)C=NOS1(=O)=O | false | CCC1(CC)C(C)CCCC1(C)C | O=S1(=O)CCC=NO1 | 203.219 | 46.2338 | -0.0558 | 5 | 0 | 22 | 64.96 |
CNCC=C1OCS(=O)(=O)C=C1N | CNCC=C1OCS(=O)(=O)C=C1N | true | CCCCC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CO1 | 204.251 | 49.1519 | -0.7077 | 5 | 2 | 25 | 81.42 |
CN1CC(=CS1(=O)=O)C(=C)CCO | C=C(CCO)C1=CS(=O)(=O)N(C)C1 | false | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 203.263 | 50.4756 | 0.0841 | 3 | 1 | 26 | 57.61 |
NC1C=CN2C1=NC1=C2C(Cl)=CO1 | NC1C=Cn2c1nc1occ(Cl)c12 | false | CC1CCC2C1CC1CCC(C)C12 | C1=Cn2c(nc3occc32)C1 | 195.609 | 49.2674 | 1.7668 | 4 | 1 | 19 | 56.98 |
CC1N2CC(C2(C#C)C#C)S1(=O)=O | C#CC1(C#C)C2CN1C(C)S2(=O)=O | false | CCC1(CC)C2CC1C(C)(C)C2C | O=S1(=O)CN2CC1C2 | 195.243 | 49.2728 | -0.5498 | 3 | 0 | 22 | 37.38 |
CCC#CC=CCC1=C(C)SC=C1 | CCC#CC=CCc1ccsc1C | false | CCCCCCCC1CCCC1C | c1ccsc1 | 190.311 | 59.967 | 3.56862 | 1 | 0 | 27 | 0 |
O=C1C=CCS(=O)(=O)COC2CC12 | O=C1C=CCS(=O)(=O)COC2CC12 | true | CC1CCCC(C)(C)CCC2CC12 | O=C1C=CCS(=O)(=O)COC2CC12 | 202.231 | 45.7808 | -0.0973 | 4 | 0 | 23 | 60.44 |
NC1=C2C(OC2=NS1)C1NCC=C1 | Nc1snc2c1C(C1C=CCN1)O2 | false | CC1CCC2CC(C3CCCC3)C12 | C1=CC(C2Oc3nscc32)NC1 | 195.247 | 50.8261 | 0.6868 | 5 | 2 | 22 | 60.17 |
CC1(O)C=NN(C=O)C=CS1(=O)=O | CC1(O)C=NN(C=O)C=CS1(=O)=O | true | CCC1CCC(C)(C)C(C)(C)CC1 | O=S1(=O)C=CNN=CC1 | 204.207 | 45.0786 | -0.9613 | 5 | 1 | 21 | 87.04 |
CC1NCC2OC12C1=CSC(=N)N1 | CC1NCC2OC12c1csc(=N)[nH]1 | false | CC1CCC(C23CC2CCC3C)C1 | N=c1[nH]c(C23CNCC2O3)cs1 | 197.263 | 48.5401 | 0.14147 | 4 | 3 | 24 | 64.2 |
C=C1CC(N2CC12)S(=O)(=O)CC#N | C=C1CC(S(=O)(=O)CC#N)N2CC12 | false | CCCC(C)(C)C1CC(C)C2CC21 | C=C1CCN2CC12 | 198.247 | 47.4388 | -0.10502 | 4 | 0 | 23 | 60.94 |
C1NC2CC3CC4=C(SN=C4)C13C2 | c1nsc2c1CC1CC3CC21CN3 | false | C1CC2CC3CC4CCC3(C4)C2C1 | c1nsc2c1CC1CC3CC21CN3 | 192.287 | 52.0107 | 1.3188 | 3 | 1 | 25 | 24.92 |
CC(N)C(CC1=NSN=N1)=CCO | CC(N)C(=CCO)Cc1nnsn1 | false | CCCC(CC1CCCC1)C(C)C | c1nnsn1 | 200.267 | 50.2262 | -0.2585 | 6 | 2 | 25 | 84.92 |
CS(=O)(=O)C12CC=CC(N1)C2CO | CS(=O)(=O)C12CC=CC(N1)C2CO | true | CCC1C2CCCC1(C(C)(C)C)C2 | C1=CC2CC(C1)N2 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
CC(=C)C1=CNS(=O)(=O)C1=C(C)C | C=C(C)C1=CNS(=O)(=O)C1=C(C)C | false | CC(C)C1CCC(C)(C)C1C(C)C | C=C1C=CNS1(=O)=O | 199.275 | 53.3265 | 1.6733 | 2 | 1 | 26 | 46.17 |
CN1CCC11CON(C=C)S1(=O)=O | C=CN1OCC2(CCN2C)S1(=O)=O | false | CCC1CCC2(CCC2C)C1(C)C | O=S1(=O)NOCC12CCN2 | 204.251 | 46.8858 | -0.2613 | 4 | 0 | 25 | 49.85 |
C=CCCN1CC=CN(N=C)C1=S | C=CCCN1CC=CN(N=C)C1=S | true | CCCCC1CCCC(CC)C1C | S=C1NC=CCN1 | 195.291 | 59.513 | 1.5943 | 2 | 0 | 26 | 18.84 |
O=CC1=NN2CS(=O)(=O)NCC2C1 | O=CC1=NN2CS(=O)(=O)NCC2C1 | true | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CN2N=CCC2CN1 | 203.223 | 45.5325 | -1.4939 | 5 | 1 | 22 | 78.84 |
CC1NC1C1NC1C1=C(O)SC=C1 | CC1NC1C1NC1c1ccsc1O | false | CC1CCCC1C1CC1C1CC1C | c1cc(C2NC2C2CN2)cs1 | 196.275 | 52.0342 | 0.8269 | 4 | 3 | 25 | 64.11 |
O=CC1CS(=O)(=O)NNC(=O)CN1 | O=CC1CS(=O)(=O)NNC(=O)CN1 | true | CCC1CCC(C)CCC(C)(C)C1 | O=C1CNCCS(=O)(=O)NN1 | 207.211 | 42.9199 | -2.8923 | 5 | 3 | 22 | 104.37 |
CCC(C)=COC=NNC(=S)NN | CCC(C)=COC=NNC(=S)NN | true | CCC(C)CCCCCC(C)CC | 202.283 | 56.6818 | 0.5979 | 4 | 3 | 27 | 71.67 | |
C=C1OS(=O)(=O)C2C3CC3N=CN12 | C=C1OS(=O)(=O)C2C3CC3N=CN12 | true | CC1CC(C)(C)C2C1CCC1CC12 | C=C1OS(=O)(=O)C2C3CC3N=CN12 | 200.219 | 45.1588 | -0.1239 | 5 | 0 | 21 | 58.97 |
CC1=C(N)C=C(S1)C#CCC(N)=N | Cc1sc(C#CCC(=N)N)cc1N | false | CC(C)CCCC1CC(C)C(C)C1 | c1ccsc1 | 193.275 | 56.8775 | 1.31629 | 3 | 3 | 24 | 75.89 |
CC1=CS(=O)(=O)N(N)CC2CCN12 | CC1=CS(=O)(=O)N(N)CC2CCN12 | true | CC1CC(C)(C)C(C)CC2CCC12 | O=S1(=O)C=CN2CCC2CN1 | 203.267 | 48.6812 | -0.5589 | 4 | 1 | 26 | 66.64 |
CC1(C)C=NOC(=O)C2=C1SC=N2 | CC1(C)C=NOC(=O)c2ncsc21 | false | CC1CCCC(C)(C)C2CCCC12 | O=C1ON=CCc2scnc21 | 196.231 | 49.0475 | 1.5769 | 5 | 0 | 21 | 51.55 |
NC1=NC(=CN1)C1=CC(=CS1)C#C | C#Cc1csc(-c2c[nH]c(N)n2)c1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2c[nH]cn2)c1 | 189.243 | 54.2481 | 1.7017 | 3 | 2 | 20 | 54.7 |
NC(=S)N1CC(C=C)C2C=CCC12 | C=CC1CN(C(N)=S)C2CC=CC12 | false | CCC1CC(C(C)C)C2CCCC12 | C1=CC2CCNC2C1 | 194.303 | 58.2134 | 1.2925 | 1 | 1 | 27 | 29.26 |
CC(C1(C)NCC1(C)C)S(C)(=O)=O | CC(C1(C)NCC1(C)C)S(C)(=O)=O | true | CC(C(C)(C)C)C1(C)CCC1(C)C | C1CNC1 | 205.323 | 54.4945 | 0.8076 | 3 | 1 | 32 | 46.17 |
CCN1C(C=CCS1(=O)=O)C(C)=C | C=C(C)C1C=CCS(=O)(=O)N1CC | false | CCC1C(C(C)C)CCCC1(C)C | O=S1(=O)CC=CCN1 | 201.291 | 53.9088 | 1.1526 | 2 | 0 | 28 | 37.38 |
CC12NN(CC1C2O)S(=O)(=O)C=O | CC12NN(S(=O)(=O)C=O)CC1C2O | false | CCC(C)(C)C1CC2C(C)C2(C)C1 | C1NNC2CC12 | 206.223 | 43.4138 | -1.924 | 5 | 2 | 23 | 86.71 |
CC1=NOC(ON=C)C2=C1SC=N2 | C=NOC1ON=C(C)c2scnc21 | false | CCCC1CCC(C)C2CCCC12 | C1=NOCc2ncsc21 | 197.219 | 48.785 | 1.5281 | 6 | 0 | 20 | 56.07 |
ONC1=NSC2=C1OC=CC(=C)C2 | C=C1C=COc2c(NO)nsc2C1 | false | CCC1CCC2CC(C)CCCC12 | C=C1C=COc2cnsc2C1 | 196.231 | 50.1352 | 1.949 | 5 | 2 | 21 | 54.38 |
CC1COCCCS(=O)(=O)C(C)O1 | CC1COCCCS(=O)(=O)C(C)O1 | true | CC1CCCCCC(C)(C)C(C)C1 | O=S1(=O)CCCOCCOC1 | 208.279 | 49.2318 | 0.5726 | 4 | 0 | 29 | 52.6 |
CCC(=C)C1(OC=CS1(=O)=O)C=C | C=CC1(C(=C)CC)OC=CS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)C=COC1 | 200.259 | 51.5038 | 1.7511 | 3 | 0 | 25 | 43.37 |
CCNC(=S)N1C=C(O)C(=C1)C#C | C#Cc1cn(C(=S)NCC)cc1O | false | CCCC(C)C1CC(C)C(CC)C1 | c1cc[nH]c1 | 194.259 | 55.7045 | 0.9175 | 3 | 2 | 23 | 37.19 |
COCC1=NC(=N)SN1OCC#C | C#CCOn1sc(=N)nc1COC | false | CCCCC1CC(C)CC1CCC | N=c1nc[nH]s1 | 199.235 | 46.9517 | -0.36773 | 6 | 1 | 22 | 60.13 |
CN=C(NC1=NC=C(O)S1)C(C)C | CN=C(Nc1ncc(O)s1)C(C)C | false | CCC(CC1CCC(C)C1)C(C)C | c1cscn1 | 199.279 | 55.5985 | 1.9449 | 4 | 2 | 26 | 57.51 |
CC12NNC(=N)OC1C2S(O)(=O)=O | CC12NNC(=N)OC1C2S(=O)(=O)O | false | CC1CCC2(C)C(C1)C2C(C)(C)C | N=C1NNC2CC2O1 | 207.211 | 42.6127 | -1.55713 | 5 | 4 | 22 | 111.51 |
CC1NC2C1(C)C(C)N(O)S2(=O)=O | CC1NC2C1(C)C(C)N(O)S2(=O)=O | true | CC1C(C)C2(C)C(C)CC2C1(C)C | O=S1(=O)NCC2CNC21 | 206.267 | 46.5 | -0.2664 | 4 | 2 | 27 | 69.64 |
CNC1CC1C(=C)C1=C(N)C=CS1 | C=C(c1sccc1N)C1CC1NC | false | CCC1CC1C(C)C1CCCC1C | C=C(c1cccs1)C1CC1 | 194.303 | 58.7201 | 1.9514 | 3 | 2 | 27 | 38.05 |
CC(C)CN=C1CN(C)S(=O)(=O)N1 | CC(C)CN=C1CN(C)S(=O)(=O)N1 | true | CC(C)CCC1CC(C)C(C)(C)C1 | N=C1CNS(=O)(=O)N1 | 205.283 | 51.8255 | -0.1793 | 3 | 1 | 28 | 61.77 |
CC(N)C1=C(C=CCO1)S(N)(=O)=O | CC(N)C1=C(S(N)(=O)=O)C=CCO1 | false | CC(C)C1CCCCC1C(C)(C)C | C1=CCOC=C1 | 204.251 | 48.8746 | -0.5799 | 4 | 2 | 25 | 95.41 |
C=NOCOC1CNC2=C1SC=N2 | C=NOCOC1CNc2ncsc21 | false | CCCCCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 199.235 | 49.9307 | 1.216 | 6 | 1 | 22 | 55.74 |
CC=CC1CCC2CS(=O)(=O)C=C12 | CC=CC1CCC2CS(=O)(=O)C=C12 | true | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=C2CCCC2C1 | 198.287 | 52.8978 | 1.901 | 2 | 0 | 27 | 34.14 |
ClC1=CN2CC3=C(C=NO3)N2C1=O | O=c1c(Cl)cn2n1-c1cnoc1C2 | false | CC1CC2CC3CCCC3C2C1C | O=c1ccn2n1-c1cnoc1C2 | 197.581 | 44.202 | 0.6421 | 5 | 0 | 17 | 52.96 |
CC1C2OCC2N=C2SC(=O)NN12 | CC1C2OCC2N=C2SC(=O)NN21 | false | CC1CC2CC3CCC3C(C)C2C1 | O=C1NN2CC3OCC3N=C2S1 | 199.235 | 48.3867 | 0.1853 | 5 | 1 | 22 | 53.93 |
NC(=S)NC1C2CC(CC11CC1)N2 | NC(=S)NC1C2CC(CC13CC3)N2 | false | CC(C)CC1C2CC(C2)CC12CC2 | C1C2CC3(CC3)CC1N2 | 197.307 | 55.3218 | 0.1026 | 2 | 3 | 28 | 50.08 |
CC1=C(O)CC2=C1C1=C(S2)N=CO1 | CC1=C(O)Cc2sc3ncoc3c21 | false | CC1CC2CC3CCCC3C2C1C | C1=Cc2c(sc3ncoc23)C1 | 193.227 | 50.8128 | 2.7344 | 4 | 1 | 20 | 46.26 |
NCC1=NC=C(Cl)C2=C1OC(=O)N2 | NCc1ncc(Cl)c2[nH]c(=O)oc12 | false | CCC1CCC(C)C2CC(C)CC12 | O=c1[nH]c2ccncc2o1 | 199.597 | 47.5311 | 0.6282 | 4 | 2 | 19 | 84.91 |
CC(N)C1=C(C)C(C=CC=C)=NS1 | C=CC=Cc1nsc(C(C)N)c1C | false | CCCCC1CCC(C(C)C)C1C | c1cnsc1 | 194.303 | 58.6844 | 2.67042 | 3 | 1 | 27 | 38.91 |
C(NNC1=NSN=C1)C1=CC=CC1 | C1=CCC(CNNc2cnsn2)=C1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CCC(CNNc2cnsn2)=C1 | 194.263 | 53.3744 | 1.3409 | 5 | 2 | 23 | 49.84 |
C=CN1SC2=C(CC=CCO2)C1=N | C=Cn1sc2c(c1=N)CC=CCO2 | false | CCC1CC2CCCCCC2C1C | N=c1[nH]sc2c1CC=CCO2 | 194.259 | 52.8897 | 1.62067 | 4 | 1 | 23 | 38.01 |
CC1=NCC=NN1S(=O)(=O)CC#C | C#CCS(=O)(=O)N1N=CCN=C1C | false | CCCC(C)(C)C1CCCCC1C | C1=NCC=NN1 | 199.235 | 50.9268 | -0.3308 | 4 | 0 | 22 | 62.1 |
CON(CC=CC1=CSN=C1)C=O | CON(C=O)CC=Cc1cnsc1 | false | CCC(CC)CCCC1CCCC1 | c1cnsc1 | 198.247 | 50.927 | 1.1761 | 4 | 0 | 23 | 42.43 |
COC1OC=NOCC2=CSC=C12 | COC1OC=NOCc2cscc21 | false | CCC1CCCCCC2CCCC12 | C1=NOCc2cscc2CO1 | 199.231 | 48.435 | 1.8832 | 5 | 0 | 22 | 40.05 |
CCNCC(=N)NS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)NC(=N)CNCC | false | CCCCC(C)CC(C)(C)C(C)C | 205.283 | 53.1399 | 0.02617 | 4 | 3 | 28 | 82.05 | |
CC1CCC(O1)=C(C#C)S(C)(=O)=O | C#CC(=C1CCC(C)O1)S(C)(=O)=O | false | CCC(C1CCC(C)C1)C(C)(C)C | C=C1CCCO1 | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
CCC(N)C(CC1=CSC=C1)=NO | CCC(N)C(Cc1ccsc1)=NO | false | CCC(C)C(CC)CC1CCCC1 | c1ccsc1 | 198.291 | 55.5109 | 1.8581 | 4 | 2 | 27 | 58.61 |
CON=CN1CC2CC2S(=O)(=O)N1 | CON=CN1CC2CC2S(=O)(=O)N1 | true | CCCCC1CC2CC2C(C)(C)C1 | O=S1(=O)NNCC2CC21 | 205.239 | 46.1575 | -0.8854 | 4 | 1 | 24 | 71 |
CCC1=C(SN=C1C)C(C)(O)CN | CCc1c(C)nsc1C(C)(O)CN | false | CCC1C(C)CCC1C(C)(C)CC | c1cnsc1 | 200.307 | 54.8542 | 1.18012 | 4 | 2 | 29 | 59.14 |
COC(=O)C1=NSC(CC=NN)=C1 | COC(=O)c1cc(CC=NN)sn1 | false | CCCCC1CCC(C(C)CC)C1 | c1cnsc1 | 199.235 | 49.8369 | 0.4167 | 6 | 1 | 22 | 77.57 |
CC1=NNC(=S)NOC2CC1C2=O | CC1=NNC(=S)NOC2CC1C2=O | true | CC1CCC(C)C2CC(CC1)C2C | O=C1C2C=NNC(=S)NOC1C2 | 199.235 | 49.9654 | -0.2708 | 4 | 2 | 22 | 62.72 |
OC12CCC3(NS(=O)(=O)C1=C3)C2=C | C=C1C23C=C(C1(O)CC2)S(=O)(=O)N3 | false | CC1C23CCC1(C)C(C2)C(C)(C)C3 | C=C1C2CCC13C=C2S(=O)(=O)N3 | 199.231 | 46.1933 | -0.3632 | 3 | 2 | 22 | 66.4 |
CN1CC2=CC=C(N)C(=N)N2C1=S | CN1Cc2ccc(N)c(=N)n2C1=S | false | CC1CCC2CC(C)C(C)C2C1C | N=c1cccc2n1C(=S)NC2 | 194.263 | 54.1621 | 0.12817 | 4 | 2 | 23 | 58.04 |
OCC(=C)OC1=CC2=C(C1)SC=C2 | C=C(CO)OC1=Cc2ccsc2C1 | false | CCC(C)CC1CC2CCCC2C1 | C1=Cc2ccsc2C1 | 194.255 | 53.3108 | 2.1677 | 3 | 1 | 23 | 29.46 |
S=C1NCCN=C2CC(=NN12)C#C | C#CC1=NN2C(=S)NCCN=C2C1 | false | CCC1CC2CCCCC(C)C2C1 | S=C1NCCN=C2CC=NN12 | 192.247 | 55.6267 | -0.0321 | 3 | 1 | 21 | 39.99 |
CC1NCC(=O)N2C(O)=CC(Cl)=C12 | CC1NCC(=O)n2c(O)cc(Cl)c21 | false | CC1CCC(C)C2C(C)CC(C)C12 | O=C1CNCc2cccn21 | 200.625 | 48.151 | 1.1515 | 4 | 2 | 22 | 54.26 |
CCC(O)C1C(C#C)S(=O)(=O)N1O | C#CC1C(C(O)CC)N(O)S1(=O)=O | false | CCC(C)C1C(C)C(C)(C)C1CC | O=S1(=O)CCN1 | 205.235 | 45.2521 | -0.8377 | 4 | 2 | 24 | 77.84 |
CCN=CN(C(N)=S)C(=O)C=CN | CCN=CN(C(=O)C=CN)C(N)=S | false | CCCCC(C(C)C)C(C)CCC | 200.267 | 55.9918 | -0.4208 | 4 | 2 | 25 | 84.71 |
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