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(N)CC2OC1C2CNC(N)=S | CC1(N)CC2OC1C2CNC(N)=S | true | CC(C)CCC1C2CC1C(C)(C)C2 | C1CC2CC1O2 | 201.295 | 54.1485 | -0.6757 | 3 | 3 | 28 | 73.3 |
CC1=C(C=O)C(=O)S(=O)(=O)C(=N)N1 | CC1=C(C=O)C(=O)S(=O)(=O)C(=N)N1 | true | CCC1C(C)CC(C)C(C)(C)C1C | N=C1NC=CC(=O)S1(=O)=O | 202.191 | 43.5532 | -1.06133 | 5 | 2 | 19 | 104.16 |
COC1(C=O)C=CC2=C1NC(=N)S2 | COC1(C=O)C=Cc2sc(=N)[nH]c21 | false | CCC1(CC)CCC2CC(C)CC21 | N=c1[nH]c2c(s1)C=CC2 | 196.231 | 48.3094 | 0.62307 | 4 | 2 | 21 | 65.94 |
CC1CC2=CCCCN2S(=O)(=O)N1 | CC1CC2=CCCCN2S(=O)(=O)N1 | true | CC1CC2CCCCC2C(C)(C)C1 | O=S1(=O)NCCC2=CCCCN21 | 202.279 | 50.1575 | 0.5927 | 2 | 1 | 27 | 49.41 |
CC1=NN(SC1=O)C1=NCCNC1 | Cc1nn(C2=NCCNC2)sc1=O | false | CC1CC(C2CCCCC2)CC1C | O=c1cnn(C2=NCCNC2)s1 | 198.251 | 51.6807 | -0.53698 | 6 | 1 | 23 | 59.28 |
OCC12CNC(=O)NC1CS2(=O)=O | O=C1NCC2(CO)C(CS2(=O)=O)N1 | false | CCC12CCC(C)CC1CC2(C)C | O=C1NCC2C(CS2(=O)=O)N1 | 206.223 | 43.926 | -2.1727 | 4 | 3 | 23 | 95.5 |
CN1C(=N)SN2CC3CC3ON=C12 | CN1C(=N)SN2CC3CC3ON=C21 | false | CC1CC2CC3CC3CCC2C1C | N=C1NC2=NOC3CC3CN2S1 | 198.251 | 50.2017 | 0.50647 | 5 | 1 | 23 | 51.92 |
OCC(O)C(CC=C)C1=NC=CS1 | C=CCC(c1nccs1)C(O)CO | false | CCCC(C(C)CC)C1CCCC1 | c1cscn1 | 199.275 | 52.7616 | 1.156 | 4 | 2 | 26 | 53.35 |
O=C1C2(CO2)CCNC=CS1(=O)=O | O=C1C2(CCNC=CS1(=O)=O)CO2 | false | CC1C(C)(C)CCCCCC12CC2 | O=C1C2(CCNC=CS1(=O)=O)CO2 | 203.219 | 44.3695 | -0.8387 | 5 | 1 | 22 | 75.77 |
COC(=O)N(C(C)=C)C1=NN=CS1 | C=C(C)N(C(=O)OC)c1nncs1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1nncs1 | 199.235 | 49.607 | 1.6445 | 5 | 0 | 22 | 55.32 |
CN1SC=C(C1=O)C12CN1CCC2 | Cn1scc(C23CCCN2C3)c1=O | false | CC1CCC(C23CCCC2C3)C1C | O=c1[nH]scc1C12CCCN1C2 | 196.275 | 52.045 | 0.7515 | 4 | 0 | 25 | 25.01 |
OC1=C2N=C3CNC=C3N2C(=N)S1 | N=c1sc(O)c2nc3c(n12)=CNC3 | false | CC1CC(C)C2C1CC1CCCC12 | N=c1scc2nc3c(n12)=CNC3 | 194.219 | 47.1112 | -0.85903 | 6 | 3 | 19 | 73.41 |
OC1C(CCCC#C)=NNS1(=O)=O | C#CCCCC1=NNS(=O)(=O)C1O | false | CCCCCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 202.235 | 48.1813 | -0.6027 | 4 | 2 | 23 | 78.76 |
CC(=C)C1OS(=O)(=O)OC2COC12 | C=C(C)C1OS(=O)(=O)OC2COC21 | false | CC(C)C1CC(C)(C)CC2CCC21 | O=S1(=O)OCC2OCC2O1 | 206.219 | 43.2198 | -0.0099 | 5 | 0 | 23 | 61.83 |
CC1OC1C1N(C)C(C=C)S1(=O)=O | C=CC1N(C)C(C2OC2C)S1(=O)=O | false | CCC1C(C)C(C2CC2C)C1(C)C | O=S1(=O)CNC1C1CO1 | 203.263 | 48.7908 | -0.0279 | 4 | 0 | 26 | 49.91 |
COC1=NSC(=N1)C(C)(N)C1CN1 | COc1nsc(C(C)(N)C2CN2)n1 | false | CCC1CCC(C(C)(C)C2CC2)C1 | c1nsc(CC2CN2)n1 | 200.267 | 49.7911 | -0.3076 | 6 | 2 | 25 | 82.97 |
NC1=NNCC(CCS(N)(=O)=O)C1 | NC1=NNCC(CCS(N)(=O)=O)C1 | true | CC1CCCC(CCC(C)(C)C)C1 | C1=NNCCC1 | 206.271 | 50.3233 | -1.4533 | 5 | 3 | 27 | 110.57 |
C#CCC1=NC(=CN1)C1=NN=CS1 | C#CCc1nc(-c2nncs2)c[nH]1 | false | CCCC1CCC(C2CCCC2)C1 | c1nc(-c2nncs2)c[nH]1 | 190.231 | 50.0277 | 1.1039 | 4 | 1 | 19 | 54.46 |
C=C1C(=O)CC2=C1S(=O)(=O)COC2 | C=C1C(=O)CC2=C1S(=O)(=O)COC2 | true | CC1CC2CCCC(C)(C)C2C1C | C=C1C(=O)CC2=C1S(=O)(=O)COC2 | 200.215 | 45.5288 | 0.172 | 4 | 0 | 21 | 60.44 |
CC1=C(C=CN1)N1SC=C(O)C1=N | Cc1[nH]ccc1-n1scc(O)c1=N | false | CC1CCC(C2CCCC2C)C1C | N=c1ccsn1-c1cc[nH]c1 | 195.247 | 50.2532 | 1.36039 | 4 | 3 | 22 | 64.8 |
CC#CS(=O)(=O)C(C=O)=CC(C)=O | CC#CS(=O)(=O)C(C=O)=CC(C)=O | true | CCCC(C)(C)C(CC)CC(C)C | 200.215 | 47.1978 | 0.0538 | 4 | 0 | 21 | 68.28 | |
CC1C(N)CCC1C1=C(C)N=CS1 | Cc1ncsc1C1CCC(N)C1C | false | CC1CCC(C2CCCC2C)C1C | c1ncc(C2CCCC2)s1 | 196.319 | 55.9654 | 2.29232 | 3 | 1 | 29 | 38.91 |
ON=CC12NC(=S)N(C=C)C1C2O | C=CN1C(=S)NC2(C=NO)C(O)C12 | false | CCCC12CC(C)C(CC)C1C2C | S=C1NC2CC2N1 | 199.235 | 50.574 | -0.7381 | 4 | 3 | 22 | 68.09 |
CC1(O)CC1(N)CN1SC=NC1=N | CC1(O)CC1(N)Cn1scnc1=N | false | CC1CCCC1CC1(C)CC1(C)C | N=c1ncsn1CC1CC1 | 200.267 | 48.1179 | -0.72373 | 6 | 3 | 25 | 87.92 |
COC1CS(=O)(=O)C2CC2C(=C)O1 | C=C1OC(OC)CS(=O)(=O)C2CC12 | false | CCC1CC(C)C2CC2C(C)(C)C1 | C=C1OCCS(=O)(=O)C2CC12 | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
CC12CC(O)C1NS(=O)(=O)C=CC2 | CC12CC=CS(=O)(=O)NC1C(O)C2 | false | CC1CC2(C)CCCC(C)(C)CC12 | O=S1(=O)C=CCC2CCC2N1 | 203.263 | 48.3313 | -0.0373 | 3 | 2 | 26 | 66.4 |
ClC1=C(CC2COC(=C)C2)SC=C1 | C=C1CC(Cc2sccc2Cl)CO1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1CC(Cc2cccs2)CO1 | 214.717 | 56.232 | 3.4942 | 2 | 0 | 24 | 9.23 |
OCCN=C1SC=CN1C(=N)CO | N=C(CO)n1ccsc1=NCCO | false | CCCCC1CCCC1C(C)CC | N=c1[nH]ccs1 | 201.251 | 50.0353 | -0.73973 | 6 | 3 | 24 | 81.6 |
NC1C2CN2C2C1CC1=NSC=C21 | NC1C2Cc3nscc3C2N2CC12 | false | CC1C2CC2C2C3CCCC3CC12 | c1snc2c1C1C(C2)CC2CN21 | 193.275 | 50.5184 | 0.3816 | 4 | 1 | 24 | 41.92 |
CCC1=NC(=NC)C2=NC(=O)SN12 | CCC1=NC(=NC)c2nc(=O)sn21 | false | CCC1CC(CC)C2CC(C)CC12 | N=C1N=Cn2sc(=O)nc21 | 196.235 | 51.959 | 0.3514 | 5 | 0 | 21 | 59.61 |
O=C(CCS(=O)(=O)CC#N)CC#C | C#CCC(=O)CCS(=O)(=O)CC#N | false | CCCC(C)CCC(C)(C)CCC | 199.231 | 47.3408 | -0.09272 | 4 | 0 | 22 | 75 | |
OCC1NS(=O)(=O)OC1C#CC=C | C=CC#CC1OS(=O)(=O)NC1CO | false | CCCCC1CC(C)(C)CC1CC | O=S1(=O)NCCO1 | 203.219 | 45.7753 | -1.2301 | 4 | 2 | 22 | 75.63 |
ClC1=C2C3CC=C(C=C)C3N2C=C1 | C=CC1=CCC2c3c(Cl)ccn3C12 | false | CCC1CCC2C3C(C)CCC3C12 | C1=CC2C(C1)c1cccn12 | 191.661 | 54.117 | 3.2959 | 1 | 0 | 23 | 4.93 |
OC12CC(C1)C1(O)CNC(=S)NC21 | OC12CC(C1)C1(O)CNC(=S)NC21 | true | CC1CCC2(C)C3CC(C)(C3)C2C1 | S=C1NCC2C3CC(C3)C2N1 | 200.263 | 50.148 | -1.2815 | 3 | 4 | 25 | 64.52 |
O=C1SNC2=C1C1=C(CC3NC13)C2 | O=c1s[nH]c2c1C1=C(C2)CC2NC12 | false | CC1CCC2CC3CC4CC4C3C12 | O=c1s[nH]c2c1C1=C(C2)CC2NC12 | 192.243 | 50.8924 | 0.4902 | 3 | 2 | 21 | 54.8 |
CN1NC(CN)C=CCNS1(=O)=O | CN1NC(CN)C=CCNS1(=O)=O | true | CCC1CCCCC(C)(C)C(C)C1 | O=S1(=O)NCC=CCNN1 | 206.271 | 49.8036 | -1.8457 | 4 | 3 | 27 | 87.46 |
CC(C)(CCC#C)OS(=O)(=O)C=O | C#CCCC(C)(C)OS(=O)(=O)C=O | false | CCCCC(C)(C)CC(C)(C)CC | 204.247 | 48.9013 | 0.715 | 4 | 0 | 25 | 60.44 | |
CC1C=CNS(=O)(=O)C(CO)C1=C | C=C1C(C)C=CNS(=O)(=O)C1CO | false | CCC1C(C)C(C)CCCC1(C)C | C=C1CC=CNS(=O)(=O)C1 | 203.263 | 50.3733 | -0.0137 | 3 | 2 | 26 | 66.4 |
O=S1(=O)NC(CCO1)C1CNN=C1 | O=S1(=O)NC(C2C=NNC2)CCO1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)NC(C2C=NNC2)CCO1 | 205.239 | 46.3972 | -1.1851 | 5 | 2 | 24 | 79.79 |
NCC1OCC2CNC(=S)NC=C12 | NCC1OCC2CNC(=S)NC=C21 | false | CCC1CCC2CCC(C)CCC12 | S=C1NC=C2COCC2CN1 | 199.279 | 54.1038 | -0.6783 | 3 | 3 | 26 | 59.31 |
CC12C(N)C1C1CC2N1NC(N)=S | CC12C(N)C1C1CC2N1NC(N)=S | true | CC(C)CC1C2CC1C1(C)C(C)C21 | C1C2NC1C1CC21 | 198.295 | 53.5255 | -0.8455 | 3 | 3 | 27 | 67.31 |
CC1C(NC=O)C1C1=C(C)N=CS1 | Cc1ncsc1C1C(C)C1NC=O | false | CCCC1C(C)C1C1CCCC1C | c1ncc(C2CC2)s1 | 196.275 | 51.7437 | 1.29942 | 3 | 1 | 25 | 41.99 |
CNC=NC1=C(O)SC(OC)=C1Cl | CNC=Nc1c(O)sc(OC)c1Cl | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 220.681 | 54.7575 | 1.9949 | 4 | 2 | 22 | 53.85 |
CC(C)(O)C1(CO1)C1=C(Cl)C=CO1 | CC(C)(O)C1(c2occc2Cl)CO1 | false | CC1CCCC1C1(C(C)(C)C)CC1 | c1coc(C2CO2)c1 | 202.637 | 47.6458 | 1.9294 | 3 | 1 | 24 | 45.9 |
ON=CC=C1C2(CC2)NCS1(=O)=O | O=S1(=O)CNC2(CC2)C1=CC=NO | false | CCCCC1C(C)(C)CCC12CC2 | C=C1C2(CC2)NCS1(=O)=O | 202.235 | 47.249 | -0.1616 | 5 | 2 | 23 | 78.76 |
NS(=O)(=O)NC(CCO)C1CCN1 | NS(=O)(=O)NC(CCO)C1CCN1 | true | CCCC(CC(C)(C)C)C1CCC1 | C1CNC1 | 209.271 | 48.1414 | -2.1076 | 4 | 4 | 28 | 104.45 |
CCN1C=NCC2=C(SN=C12)C#C | C#Cc1snc2c1CN=CN2CC | false | CCC1CCC2C(CC)CCCC12 | C1=NCc2csnc2N1 | 191.259 | 55.265 | 1.4926 | 4 | 0 | 22 | 28.49 |
CC(C)(O)C(=O)OC1=CC(N)=NS1 | CC(C)(O)C(=O)Oc1cc(N)ns1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | c1cnsc1 | 202.235 | 48.4592 | 0.4016 | 6 | 2 | 23 | 85.44 |
COC1=C(C=NO)C=C(S1)C(C)C | COc1sc(C(C)C)cc1C=NO | false | CCCC1CC(C(C)C)CC1CC | c1ccsc1 | 199.275 | 54.3405 | 2.6882 | 4 | 1 | 26 | 41.82 |
CN1N=C(SC1=O)C(CO)C(C)=C | C=C(C)C(CO)c1nn(C)c(=O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | O=c1[nH]ncs1 | 200.263 | 51.9958 | 0.4938 | 5 | 1 | 25 | 55.12 |
NS(=O)(=O)CCCC(=C)OCC=O | C=C(CCCS(N)(=O)=O)OCC=O | false | CCCCC(C)CCCC(C)(C)C | 207.251 | 48.3642 | -0.2157 | 4 | 1 | 26 | 86.46 | |
CC(=C)C1C2CN=CNN2S1(=O)=O | C=C(C)C1C2CN=CNN2S1(=O)=O | false | CC(C)C1C2CCCCC2C1(C)C | O=S1(=O)CC2CN=CNN21 | 201.251 | 49.6435 | -0.5084 | 4 | 1 | 24 | 61.77 |
N=C(C=O)N1SC(=CC1=O)C1CO1 | N=C(C=O)n1sc(C2CO2)cc1=O | false | CCC(C)C1CC(C2CC2)CC1C | O=c1cc(C2CO2)s[nH]1 | 198.203 | 46.4607 | 0.00537 | 6 | 1 | 19 | 75.45 |
OS(=O)(=O)C1=NOC(C=C)C=CC1 | C=CC1C=CCC(S(=O)(=O)O)=NO1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=CCON=CC1 | 203.219 | 47.8106 | 0.7188 | 4 | 1 | 22 | 75.96 |
NC1CN(C=N)C1CC1=CSC=C1 | N=CN1CC(N)C1Cc1ccsc1 | false | CCC1CC(C)C1CC1CCCC1 | c1cc(CC2CCN2)cs1 | 195.291 | 55.2761 | 0.90917 | 3 | 2 | 26 | 53.11 |
NS(=O)(=O)C12OCC1C=CC2C=C | C=CC1C=CC2COC12S(N)(=O)=O | false | CCC1CCC2CCC12C(C)(C)C | C1=CC2COC2C1 | 201.247 | 48.1072 | -0.0104 | 3 | 1 | 24 | 69.39 |
CCC1(CN(C1)N=CN)S(N)(=O)=O | CCC1(S(N)(=O)=O)CN(N=CN)C1 | false | CCCC1CC(CC)(C(C)(C)C)C1 | C1CNC1 | 206.271 | 50.3816 | -1.3587 | 4 | 2 | 27 | 101.78 |
CCC1=C(C)SC2=C1CNC(=S)N2 | CCc1c(C)sc2c1CNC(=S)N2 | false | CCC1C(C)CC2CC(C)CCC21 | S=C1NCc2ccsc2N1 | 212.343 | 61.4944 | 2.41892 | 2 | 2 | 25 | 24.06 |
NC(=S)NC1CCCC=CC1=NO | NC(=S)NC1CCCC=CC1=NO | true | CCC1CCCCCC1CC(C)C | N=C1C=CCCCC1 | 199.279 | 55.9216 | 0.7585 | 3 | 3 | 26 | 70.64 |
CC12CN1NC(=NC2)S(=O)(=O)C#C | C#CS(=O)(=O)C1=NCC2(C)CN2N1 | false | CCC(C)(C)C1CCC2(C)CC2C1 | C1=NCC2CN2N1 | 199.235 | 48.3015 | -1.0596 | 5 | 1 | 22 | 61.54 |
O=C1C=CN2C(SC3=C2SC=N3)=N1 | O=c1ccn2c(n1)sc1ncsc12 | false | CC1CCC2C(C1)CC1CCCC12 | O=c1ccn2c(n1)sc1ncsc12 | 209.255 | 52.517 | 1.3657 | 6 | 0 | 16 | 47.26 |
O=C1CN2N=C(SC2=N1)C1CCN1 | O=C1CN2N=C(C3CCN3)SC2=N1 | false | CC1CC2CC(C3CCC3)CC2C1 | O=C1CN2N=C(C3CCN3)SC2=N1 | 196.235 | 50.5817 | -0.3932 | 5 | 1 | 21 | 57.06 |
CC=CC1CC(C1)C1=NSC=C1Cl | CC=CC1CC(c2nscc2Cl)C1 | false | CCCC1CC(C2CCCC2C)C1 | c1cc(C2CCC2)ns1 | 213.733 | 57.403 | 3.8662 | 2 | 0 | 25 | 12.89 |
CC1NC(=S)NN(C)C(C=C1)C#N | CC1C=CC(C#N)N(C)NC(=S)N1 | false | CCC1CCC(C)CC(C)CC1C | S=C1NCC=CCNN1 | 196.279 | 54.6354 | 0.14778 | 3 | 2 | 25 | 51.09 |
OC12CC(C1)OS(=O)(=O)C2C1CO1 | O=S1(=O)OC2CC(O)(C2)C1C1CO1 | false | CC1(C)CC2CC(C)(C2)C1C1CC1 | O=S1(=O)OC2CC(C2)C1C1CO1 | 206.219 | 41.5046 | -0.9927 | 5 | 1 | 23 | 76.13 |
NC1=CSC(=N1)C1CC2NC2C=C1 | Nc1csc(C2C=CC3NC3C2)n1 | false | CC1CCC(C2CCC3CC3C2)C1 | C1=CC2NC2CC1c1nccs1 | 193.275 | 53.7361 | 1.1092 | 4 | 2 | 24 | 60.85 |
CCC(N)CNC1=C(O)NSC1=O | CCC(N)CNc1c(O)[nH]sc1=O | false | CCC(C)CCC1C(C)CCC1C | O=c1cc[nH]s1 | 203.267 | 53.3606 | 0.2912 | 5 | 4 | 26 | 91.14 |
NC(=O)C1=C(O)SN(CC#C)C1=N | C#CCn1sc(O)c(C(N)=O)c1=N | false | CCCC1CC(C)C(C(C)C)C1C | N=c1ccs[nH]1 | 197.219 | 47.1794 | -0.53323 | 5 | 3 | 20 | 92.1 |
CN1C=CC=C1OS(=O)(=O)CCN | Cn1cccc1OS(=O)(=O)CCN | false | CCCC(C)(C)CC1CCCC1C | c1cc[nH]c1 | 204.251 | 48.8822 | -0.3076 | 5 | 1 | 25 | 74.32 |
ON=CC1=CC=NN1C1=CSN=C1 | ON=Cc1ccnn1-c1cnsc1 | false | CCCC1CCCC1C1CCCC1 | c1cnn(-c2cnsc2)c1 | 194.219 | 48.6165 | 1.1369 | 6 | 1 | 19 | 63.3 |
O=C1N=NSN1CC1=COC=CC1 | O=c1nnsn1CC1=COC=CC1 | false | CC1CCCC1CC1CCCCC1 | O=c1nnsn1CC1=COC=CC1 | 197.219 | 47.094 | 0.5177 | 6 | 0 | 20 | 57.01 |
NN1CC2CC(CC=NO)N2C1=S | NN1CC2CC(CC=NO)N2C1=S | true | CCCCC1CC2CC(C)C(C)C12 | S=C1NCC2CCN12 | 200.267 | 52.4189 | -0.2464 | 4 | 2 | 25 | 65.09 |
CC1NC2CCC2N2C(=N)SN=C12 | CC1NC2CCC2n2c1nsc2=N | false | CC1CC2CCC2C2C(C)CCC12 | N=c1snc2n1C1CCC1NC2 | 196.279 | 49.5684 | 0.79177 | 5 | 2 | 25 | 53.7 |
OC1(CC2CO2)CCC2=C1SN=N2 | OC1(CC2CO2)CCc2nnsc21 | false | CC1(CC2CC2)CCC2CCCC21 | C1CC(CC2CO2)c2snnc21 | 198.247 | 46.4838 | 0.4608 | 5 | 1 | 23 | 58.54 |
CS(=O)(=O)NN1CCN2CCC1C2 | CS(=O)(=O)NN1CCN2CCC1C2 | true | CC(C)(C)CC1CCC2CCC1C2 | C1CN2CCC(C2)N1 | 205.283 | 49.5305 | -1.1595 | 4 | 1 | 28 | 52.65 |
ON=CC(=C)C1=CC(Cl)=C(O)N1O | C=C(C=NO)c1cc(Cl)c(O)n1O | false | CCCC(C)C1CC(C)C(C)C1C | c1cc[nH]c1 | 202.597 | 47.6038 | 1.5576 | 5 | 3 | 20 | 77.98 |
OC1=CC(Cl)=C(Cl)C=C1OCC#C | C#CCOc1cc(Cl)c(Cl)cc1O | false | CCCCC1CC(C)C(C)CC1C | c1ccccc1 | 217.051 | 52.4548 | 2.711 | 2 | 1 | 19 | 29.46 |
CC1C2CC3OC3S(=O)(=O)CC12C | CC1C2CC3OC3S(=O)(=O)CC12C | true | CC1C2CC3CC3C(C)(C)CC12C | O=S1(=O)CC2CC2CC2OC21 | 202.275 | 47.8258 | 0.802 | 3 | 0 | 27 | 46.67 |
CC1=C2C3=NOC(=O)N3C2=C(O)S1 | Cc1sc(O)c2c1-c1noc(=O)n1-2 | false | CC1CCC2C1C1C(C)CC(C)C21 | O=c1onc2n1-c1cscc1-2 | 196.187 | 45.3728 | 0.88142 | 6 | 1 | 17 | 68.26 |
O=S1(=O)C=CC=C1CC1=COCC1 | O=S1(=O)C=CC=C1CC1=COCC1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)C=CC=C1CC1=COCC1 | 198.243 | 49.4118 | 1.5067 | 3 | 0 | 23 | 43.37 |
O=C1OCCC#CCC2=CC=C1S2 | O=C1OCCC#CCc2ccc1s2 | false | CC1CCCCCCC2CCC1C2 | O=C1OCCC#CCc2ccc1s2 | 192.239 | 50.6985 | 1.8545 | 3 | 0 | 21 | 26.3 |
NC1=C2CC(O)CC(N1)=C(Cl)C2=O | Nc1[nH]c2c(Cl)c(=O)c1CC(O)C2 | false | CC1CC2CC(C)C(C1)C(C)C2C | O=c1cc2[nH]cc1CCC2 | 200.625 | 49.8999 | 0.07 | 3 | 3 | 22 | 79.11 |
COC(C(N)C1=CSC=C1)C1CC1 | COC(C1CC1)C(N)c1ccsc1 | false | CCC(C1CC1)C(C)C1CCCC1 | c1cc(CCC2CC2)cs1 | 197.303 | 54.7684 | 2.1729 | 3 | 1 | 28 | 35.25 |
COCC(=C)CCCS(=O)(=O)C#N | C=C(CCCS(=O)(=O)C#N)COC | false | CCCC(C)CCCC(C)(C)CC | 203.263 | 49.6498 | 0.86508 | 4 | 0 | 26 | 67.16 | |
CCN1N=C2NC(=O)C2=C(Cl)C1=N | CCn1nc2c(c(Cl)c1=N)C(=O)N2 | false | CCC1CC2CC(C)C2C(C)C1C | N=c1cc2c(n[nH]1)NC2=O | 198.613 | 46.7189 | 0.60157 | 4 | 2 | 20 | 70.77 |
OCC12CS(=O)(=O)N1C(=C)C1CC21 | C=C1C2CC2C2(CO)CS(=O)(=O)N12 | false | CCC12CC(C)(C)C1C(C)C1CC12 | C=C1C2CC2C2CS(=O)(=O)N12 | 201.247 | 46.1796 | -0.4737 | 3 | 1 | 24 | 57.61 |
CC1COS(=O)(=O)OC2C(N)C12N | CC1COS(=O)(=O)OC2C(N)C12N | true | CC1CCC(C)(C)CC2C(C)C12C | O=S1(=O)OCCC2CC2O1 | 208.239 | 43.8026 | -1.6789 | 6 | 2 | 25 | 104.64 |
COC1=C(CC(C)C(C)N)SN=N1 | COc1nnsc1CC(C)C(C)N | false | CCC1CCCC1CC(C)C(C)C | c1csnn1 | 201.295 | 52.9784 | 1.0725 | 5 | 1 | 28 | 61.03 |
COC1=C(SN=N1)C1=CC=CN=C1 | COc1nnsc1-c1cccnc1 | false | CCC1CCCC1C1CCCCC1 | c1cncc(-c2cnns2)c1 | 193.231 | 49.692 | 1.6087 | 5 | 0 | 20 | 47.9 |
C=NN(C=N)C(=C)OC1=CSN=C1 | C=NN(C=N)C(=C)Oc1cnsc1 | false | CCC(CC)C(C)CC1CCCC1 | c1cnsc1 | 196.235 | 52.0537 | 1.51777 | 5 | 1 | 21 | 61.57 |
CS(=O)(=O)CC12CC1CCC1NC21 | CS(=O)(=O)CC12CC1CCC1NC12 | false | CC(C)(C)CC12CC1CCC1CC12 | C1CC2NC2C2CC12 | 201.291 | 50.1965 | 0.1715 | 3 | 1 | 28 | 56.08 |
CC1=COC(=O)C2=CSC(CO1)=N2 | CC1=COC(=O)c2csc(n2)CO1 | false | CC1CCC2CCC(C2)C(C)CC1 | O=C1OC=COCc2nc1cs2 | 197.215 | 46.0755 | 1.6914 | 5 | 0 | 20 | 48.42 |
NC(=O)CC1=CC2=CSC(=O)N2C1 | NC(=O)CC1=Cc2csc(=O)n2C1 | false | CC(C)CC1CC2CCC(C)C2C1 | O=c1scc2n1CC=C2 | 196.231 | 50.3674 | 0.1822 | 4 | 1 | 21 | 65.09 |
CNC(=S)N(C)C1=NC(=N)OC1C | CNC(=S)N(C)C1=NC(=N)OC1C | true | CCC(C)C(C)C1CC(C)CC1C | N=C1N=CCO1 | 200.267 | 55.1294 | 0.17447 | 3 | 2 | 25 | 60.71 |
CCN1NC(C)(C=O)C(=C)S1(=O)=O | C=C1C(C)(C=O)NN(CC)S1(=O)=O | false | CCC1CC(C)(CC)C(C)C1(C)C | C=C1CNNS1(=O)=O | 204.251 | 48.0445 | -0.3724 | 4 | 1 | 25 | 66.48 |
CCC1C(CN1C(=S)NO)NN=C | C=NNC1CN(C(=S)NO)C1CC | false | CCCC1CC(C(C)CC)C1CC | C1CNC1 | 202.283 | 54.7779 | -0.0819 | 4 | 3 | 27 | 59.89 |
CCC1=NN(C)S(=O)(=O)C1=CC#C | C#CC=C1C(CC)=NN(C)S1(=O)=O | false | CCCC1C(CC)CC(C)C1(C)C | C=C1C=NNS1(=O)=O | 198.247 | 51.3248 | 0.5447 | 3 | 0 | 23 | 49.74 |
CC=C1N(C)C(=S)N2CC(C)N=C12 | CC=c1c2n(c(=S)n1C)CC(C)N=2 | false | CCC1C(C)C(C)C2CC(C)CC12 | C=c1[nH]c(=S)n2c1=NCC2 | 195.291 | 54.619 | 0.37819 | 4 | 0 | 26 | 22.22 |
CN=C1NCCC1S(=O)(=O)CC#C | C#CCS(=O)(=O)C1CCNC1=NC | false | CCCC(C)(C)C1CCCC1CC | N=C1CCCN1 | 200.263 | 52.3865 | -0.5754 | 3 | 1 | 25 | 58.53 |
NC(=S)NNC12CCC1(N)CCC2 | NC(=S)NNC12CCCC1(N)CC2 | false | CC(C)CCC12CCCC1(C)CC2 | C1CC2CCC2C1 | 200.311 | 55.7912 | -0.2618 | 3 | 4 | 29 | 76.1 |
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