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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1SN=C(COCCC#C)C1=O | C#CCCOCc1nsn(O)c1=O | false | CCCCCCC1CCC(C)C1C | O=c1cns[nH]1 | 200.219 | 46.6645 | 0.082 | 6 | 1 | 21 | 64.35 |
CC1C2=CC(=O)C(C)=C2OS1(=O)=O | CC1=C2OS(=O)(=O)C(C)C2=CC1=O | false | CC1CC2C(CC(C)(C)C2C)C1C | O=C1C=C2CS(=O)(=O)OC2=C1 | 200.215 | 45.2568 | 0.518 | 4 | 0 | 21 | 60.44 |
CCC1=CC2=C(NC(N)=C2Cl)N1O | CCc1cc2c(Cl)c(N)[nH]c2n1O | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2cc[nH]c2[nH]1 | 199.641 | 52.2736 | 2.0047 | 3 | 3 | 23 | 66.97 |
OC1=C2CCC(N3CCC3)C2=CS1 | Oc1scc2c1CCC2N1CCC1 | false | CC1CCC2C1CCC2C1CCC1 | c1scc2c1CCC2N1CCC1 | 195.287 | 53.2358 | 2.1467 | 3 | 1 | 26 | 23.47 |
CC1CON(CC(N)CN)S1(=O)=O | CC1CON(CC(N)CN)S1(=O)=O | true | CCC(C)CC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 209.271 | 48.0696 | -1.7621 | 5 | 2 | 28 | 98.65 |
COC(C)S(=O)(=O)CC1(C)CCC1 | COC(C)S(=O)(=O)CC1(C)CCC1 | true | CCC(C)C(C)(C)CC1(C)CCC1 | C1CCC1 | 206.307 | 52.2158 | 1.5838 | 3 | 0 | 31 | 43.37 |
CCN1C(CN)C(=N)N(C=C)C1=S | C=CN1C(=N)C(CN)N(CC)C1=S | false | CCC1C(C)C(CC)C(CC)C1C | N=C1CNC(=S)N1 | 198.295 | 57.5831 | 0.35687 | 3 | 2 | 27 | 56.35 |
NC1=C(C(=CC1)C1CC1)S(O)(=O)=O | NC1=C(S(=O)(=O)O)C(C2CC2)=CC1 | false | CC1CCC(C2CC2)C1C(C)(C)C | C1=CC(C2CC2)=CC1 | 201.247 | 48.186 | 0.7846 | 3 | 2 | 24 | 80.39 |
CON(C(C)C)C(=N)C1=CSN=N1 | CON(C(=N)c1csnn1)C(C)C | false | CCC(C(C)C)C(C)C1CCCC1 | c1csnn1 | 200.267 | 50.7217 | 1.13527 | 5 | 1 | 25 | 62.1 |
CC1CON2N=C(CN)C(Cl)=C2O1 | CC1COn2nc(CN)c(Cl)c2O1 | false | CCC1CC2CCC(C)CC2C1C | c1cc2n(n1)OCCO2 | 203.629 | 46.6654 | 0.2047 | 5 | 1 | 23 | 62.3 |
CC=C1CNC2=C(C=NN2)S1(=O)=O | CC=C1CNc2[nH]ncc2S1(=O)=O | false | CCC1CCC2CCCC2C1(C)C | C=C1CNc2[nH]ncc2S1(=O)=O | 199.235 | 48.0202 | 0.5127 | 4 | 2 | 22 | 74.85 |
COC1CCC2CC1N(O)S2(=O)=O | COC1CCC2CC1N(O)S2(=O)=O | true | CCC1CCC2CC1C(C)C2(C)C | O=S1(=O)NC2CCCC1C2 | 207.251 | 44.7693 | -0.0429 | 4 | 1 | 26 | 66.84 |
OC12CNCC1C1=NC(=N)SN1C2 | N=c1nc2n(s1)CC1(O)CNCC21 | false | CC1CC2CC3(C)CCCC3C2C1 | N=c1nc2n(s1)CC1CNCC21 | 198.251 | 46.5192 | -1.14443 | 6 | 3 | 23 | 73.93 |
CC1(CO)OCC2=C(SN=C2)C1O | CC1(CO)OCc2cnsc2C1O | false | CCC1(C)CCC2CCCC2C1C | c1nsc2c1COCC2 | 201.247 | 47.3536 | 0.4577 | 5 | 2 | 24 | 62.58 |
CC1CC2C(C#C)N2S(=O)(=O)N1O | C#CC1C2CC(C)N(O)S(=O)(=O)N12 | false | CCC1C2CC(C)C(C)C(C)(C)C12 | O=S1(=O)NCCC2CN21 | 202.235 | 44.8723 | -0.5994 | 3 | 1 | 23 | 60.62 |
ON=CC1CS(=O)(=O)CNC(=N)O1 | N=C1NCS(=O)(=O)CC(C=NO)O1 | false | CCCC1CC(C)CCC(C)(C)C1 | N=C1NCS(=O)(=O)CCO1 | 207.211 | 44.6677 | -1.25813 | 6 | 3 | 22 | 111.84 |
CNCC1CC2=C(SN=C2O1)C=O | CNCC1Cc2c(nsc2C=O)O1 | false | CCCC1CC2CCC(CC)C2C1 | c1snc2c1CCO2 | 198.247 | 49.5482 | 0.4785 | 5 | 1 | 23 | 51.22 |
CC1=C(CO)C(C=O)=C2SC=NN12 | Cc1c(CO)c(C=O)c2scnn12 | false | CCC1C(C)C2CCCC2C1CC | c1cc2scnn2c1 | 196.231 | 49.1163 | 1.00902 | 5 | 1 | 21 | 54.6 |
OC1=C(C=CS1)N1CC2=NSN=C12 | Oc1sccc1N1Cc2nsnc21 | false | CC1CCCC1C1CC2CCCC21 | c1cc(N2Cc3nsnc32)cs1 | 211.271 | 51.7358 | 1.9569 | 6 | 1 | 18 | 49.25 |
CNCC1=C(C=CS1)C1=CN=NN1 | CNCc1sccc1-c1cnn[nH]1 | false | CCCC1CCCC1C1CCCC1 | c1cc(-c2cnn[nH]2)cs1 | 194.263 | 52.4594 | 1.2526 | 4 | 2 | 23 | 53.6 |
CC(C)=CCC(NNC(N)=S)C=O | CC(C)=CCC(C=O)NNC(N)=S | false | CCC(CCC(C)C)CCC(C)C | 201.295 | 56.9568 | 0.248 | 3 | 3 | 28 | 67.15 | |
OC1C(=N)N(O)C2=CC(Cl)=CN=C12 | N=C1C(O)c2ncc(Cl)cc2N1O | false | CC1CCC2C(C)C(C)C(C)C2C1 | N=C1Cc2ncccc2N1 | 199.597 | 46.199 | 0.95487 | 4 | 3 | 19 | 80.44 |
CC(OCCOC1=NSC=N1)C=C | C=CC(C)OCCOc1ncsn1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 200.263 | 51.015 | 1.508 | 5 | 0 | 25 | 44.24 |
CNC12CN(C1)C1=C2SC(C=O)=N1 | CNC12CN(C1)c1nc(C=O)sc12 | false | CCC1CC2C3CC(CC)(C3)C2C1 | c1nc2c(s1)C1CN2C1 | 195.247 | 50.4522 | 0.2039 | 5 | 1 | 22 | 45.23 |
CC(N)C(=C1CN=CN1)S(O)(=O)=O | CC(N)C(=C1CN=CN1)S(=O)(=O)O | false | CC(C)C(C1CCCC1)C(C)(C)C | C=C1CN=CN1 | 205.239 | 48.7187 | -0.9355 | 5 | 3 | 24 | 104.78 |
CC1OS(=O)(=O)NC(=NC=N)C1O | CC1OS(=O)(=O)NC(=NC=N)C1O | true | CCCC1CC(C)(C)CC(C)C1C | N=C1CCOS(=O)(=O)N1 | 207.211 | 44.828 | -1.39403 | 5 | 3 | 22 | 111.84 |
NC=C1OCC(C2CCC2)S1(=O)=O | NC=C1OCC(C2CCC2)S1(=O)=O | true | CCC1CCC(C2CCC2)C1(C)C | C=C1OCC(C2CCC2)S1(=O)=O | 203.263 | 48.2712 | 0.3577 | 4 | 1 | 26 | 69.39 |
COCC1(OS(=O)(=O)NN=C1)C#C | C#CC1(COC)C=NNS(=O)(=O)O1 | false | CCCC1(CC)CCCC(C)(C)C1 | O=S1(=O)NN=CCO1 | 204.207 | 45.0725 | -1.1448 | 5 | 1 | 21 | 76.99 |
NC12CC3CC3NCC1OS2(=O)=O | NC12CC3CC3NCC1OS2(=O)=O | true | CC1(C)CC2CCC3CC3CC21C | O=S1(=O)OC2CNC3CC3CC21 | 204.251 | 45.2259 | -1.2482 | 5 | 2 | 25 | 81.42 |
CN1CC(C1CO)C1=C(O)C=CS1 | CN1CC(c2sccc2O)C1CO | false | CCC1C(C)CC1C1CCCC1C | c1csc(C2CNC2)c1 | 199.275 | 52.2286 | 0.8436 | 4 | 2 | 26 | 43.7 |
NC(=S)NC12CC1NCC(C2)C=O | NC(=S)NC12CC(C=O)CNC1C2 | false | CCC1CCC2CC2(CC(C)C)C1 | C1CNC2CC2C1 | 199.279 | 53.2308 | -0.8609 | 3 | 3 | 26 | 67.15 |
CN1N=COCC(=C)C(=C)S1(=O)=O | C=C1COC=NN(C)S(=O)(=O)C1=C | false | CC1CCCCC(C)C(C)(C)C1C | C=C1COC=NNS(=O)(=O)C1=C | 202.235 | 49.4068 | 0.2914 | 4 | 0 | 23 | 58.97 |
CS(=O)(=O)C1=C(C=COCC1)C#C | C#CC1=C(S(C)(=O)=O)CCOC=C1 | false | CCC1CCCCCC1C(C)(C)C | C1=CCCOC=C1 | 198.243 | 50.4118 | 0.8523 | 3 | 0 | 23 | 43.37 |
NN1C(=N)SC2=C1C1C(O)C1C=C2 | N=c1sc2c(n1N)C1C(O)C1C=C2 | false | CC1CC2CCC3C(C)C3C2C1C | N=c1[nH]c2c(s1)C=CC1CC21 | 195.247 | 49.5859 | -0.15603 | 5 | 3 | 22 | 75.03 |
COC(=O)C1C(N)C2=CC(Cl)=CN12 | COC(=O)C1C(N)c2cc(Cl)cn21 | false | CCC(C)C1C(C)C2CC(C)CC21 | c1cc2n(c1)CC2 | 200.625 | 47.4234 | 0.869 | 4 | 1 | 22 | 57.25 |
NN=CC1=CCCC(=C)NC(=S)N1 | C=C1CCC=C(C=NN)NC(=S)N1 | false | CCCC1CCCC(C)CC(C)C1 | C=C1CCC=CNC(=S)N1 | 196.279 | 58.0058 | 0.5864 | 3 | 3 | 25 | 62.44 |
CNC1=NSC2=C1CC(=C)C2C=O | C=C1Cc2c(NC)nsc2C1C=O | false | CCC1CCC2C(CC)C(C)CC12 | C=C1Cc2cnsc2C1 | 194.259 | 53.3097 | 1.5796 | 4 | 1 | 23 | 41.99 |
CCC1(N)COS(=O)(=O)OC=CC1 | CCC1(N)CC=COS(=O)(=O)OC1 | false | CCC1(C)CCCCC(C)(C)CC1 | O=S1(=O)OC=CCCCO1 | 207.251 | 46.9232 | 0.2893 | 5 | 1 | 26 | 78.62 |
O=S1(=O)NC(CN2CC2C=C1)C#N | N#CC1CN2CC2C=CS(=O)(=O)N1 | false | CCC1CC2CC2CCC(C)(C)C1 | O=S1(=O)C=CC2CN2CCN1 | 199.235 | 45.9575 | -0.99052 | 4 | 1 | 22 | 72.97 |
CC=CC1=NNC(=S)NCC(O)C1 | CC=CC1=NNC(=S)NCC(O)C1 | true | CCCC1CCC(C)CCC(C)C1 | S=C1NCCCC=NN1 | 199.279 | 56.6092 | 0.1472 | 3 | 3 | 26 | 56.65 |
CC(=C)OC1=C(Cl)C=C2CC(=O)N12 | C=C(C)Oc1c(Cl)cc2n1C(=O)C2 | false | CC(C)CC1C(C)CC2CC(C)C21 | O=C1Cc2cccn21 | 197.621 | 49.2145 | 2.2502 | 3 | 0 | 21 | 31.23 |
CN1C(=O)SC=C1COC(=O)C#C | C#CC(=O)OCc1csc(=O)n1C | false | CCC(C)CCC1CCC(C)C1C | O=c1[nH]ccs1 | 197.215 | 48.189 | 0.1232 | 5 | 0 | 20 | 48.3 |
CCC(C=C)C1=C(SC=N1)C(C)=C | C=CC(CC)c1ncsc1C(=C)C | false | CCC(CC)C1CCCC1C(C)C | c1cscn1 | 193.315 | 60.051 | 3.8558 | 2 | 0 | 28 | 12.89 |
CC1CC2N(N=C3SNN=C23)C1C | CC1CC2C3=NNSC3=NN2C1C | false | CC1CC2C3CCCC3CC2C1C | C1CC2C3=NNSC3=NN2C1 | 196.279 | 54.4667 | 1.0198 | 5 | 1 | 25 | 39.99 |
C=C1C2C(CNCS2(=O)=O)NC1=O | C=C1C(=O)NC2CNCS(=O)(=O)C12 | false | CC1CC2CCCC(C)(C)C2C1C | C=C1C(=O)NC2CNCS(=O)(=O)C12 | 202.235 | 46.6482 | -1.6149 | 4 | 2 | 23 | 75.27 |
CC1C2NC3=NSC(N)=C3C2N1C | CC1C2Nc3nsc(N)c3C2N1C | false | CC1CCC2CC3C(C)C(C)C3C12 | c1snc2c1C1NCC1N2 | 196.279 | 53.9031 | 0.8944 | 5 | 2 | 25 | 54.18 |
CCC(C(C)C#CC)S(=O)(=O)NC | CC#CC(C)C(CC)S(=O)(=O)NC | false | CCCC(C)C(CC)C(C)(C)CC | 203.307 | 54.6725 | 0.9736 | 2 | 1 | 30 | 46.17 | |
C=CCCN1C=C2SC(=O)NC2=N1 | C=CCCn1cc2sc(=O)[nH]c2n1 | false | CCCCC1CC2CC(C)CC2C1 | O=c1[nH]c2n[nH]cc2s1 | 195.247 | 53.0447 | 1.3622 | 4 | 1 | 22 | 50.68 |
CN=C(CC1OS(=O)(=O)C=C1)NN | CN=C(CC1C=CS(=O)(=O)O1)NN | false | CCC(CC)CC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 205.239 | 48.2319 | -0.8896 | 5 | 2 | 24 | 93.78 |
OC1CCC2C3CC2S(=O)(=O)C13O | O=S1(=O)C2CC3C2CCC(O)C31O | false | CC1CCC2C3CC2C1(C)C3(C)C | O=S1(=O)C2CCCC3C2CC31 | 204.247 | 44.4954 | -0.7372 | 4 | 2 | 25 | 74.6 |
C=CC1=NC2=C(NN=C2NC=O)S1 | C=Cc1nc2c(NC=O)n[nH]c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1nc2cn[nH]c2s1 | 194.219 | 51.5434 | 1.2307 | 4 | 2 | 19 | 70.67 |
COC=CC(=O)CC1=C(Cl)C=CN1 | COC=CC(=O)Cc1[nH]ccc1Cl | false | CCCCC(C)CC1CCCC1C | c1cc[nH]c1 | 199.637 | 50.6627 | 1.9398 | 2 | 1 | 23 | 42.09 |
CCOC1C2CC1N(CC2)C(N)=S | CCOC1C2CCN(C(N)=S)C1C2 | false | CCCC1C2CCC(C(C)C)C1C2 | C1CC2CC(C2)N1 | 200.307 | 55.4174 | 0.7293 | 2 | 1 | 29 | 38.49 |
CC(C)(O)C1=CN(NC=O)C(=O)S1 | CC(C)(O)c1cn(NC=O)c(=O)s1 | false | CCCC1CC(C(C)(C)C)CC1C | O=c1[nH]ccs1 | 202.235 | 49.2485 | -0.1629 | 5 | 2 | 23 | 71.33 |
CC(NC1=NC(CC=O)=NS1)C=O | CC(C=O)Nc1nc(CC=O)ns1 | false | CCCC1CCC(CC(C)CC)C1 | c1ncsn1 | 199.235 | 48.8257 | 0.2788 | 6 | 1 | 22 | 71.95 |
NC(=N)C1=CC(Cl)=C2C(O)CCN12 | N=C(N)c1cc(Cl)c2n1CCC2O | false | CC(C)C1CC(C)C2C(C)CCC12 | c1cc2n(c1)CCC2 | 199.641 | 50.0349 | 0.86267 | 3 | 3 | 23 | 75.03 |
CC1(CCC1(C)C1=NN=NS1)C=O | CC1(C=O)CCC1(C)c1nnns1 | false | CCC1(C)CCC1(C)C1CCCC1 | C1CC(c2nnns2)C1 | 197.263 | 48.461 | 1.1898 | 5 | 0 | 24 | 55.74 |
CC#CC(=O)C(C)CS(=O)(=O)C#N | CC#CC(=O)C(C)CS(=O)(=O)C#N | true | CCCC(C)C(C)CC(C)(C)CC | 199.231 | 47.0208 | 0.11078 | 4 | 0 | 22 | 75 | |
C=NOCC1=NCC2CN2C(=S)N1 | C=NOCC1=NCC2CN2C(=S)N1 | true | CCCCC1CCC2CC2C(C)C1 | S=C1NC=NCC2CN12 | 198.251 | 54.0307 | -0.4106 | 4 | 1 | 23 | 48.99 |
CC12CC3C(CCC1O)C2S3(=O)=O | CC12CC3C(CCC1O)C2S3(=O)=O | true | CC1CCC2C3CC1(C)C2C3(C)C | O=S1(=O)C2CC3CCCC2C31 | 202.275 | 47.9506 | 0.3329 | 3 | 1 | 27 | 54.37 |
CCCC1CC2(CN2S1(=O)=O)C#C | C#CC12CC(CCC)S(=O)(=O)N1C2 | false | CCCC1CC2(CC)CC2C1(C)C | O=S1(=O)CCC2CN21 | 199.275 | 50.5028 | 0.5762 | 2 | 0 | 26 | 37.15 |
CC1OCCC#CC2=C(N)C=C1S2 | CC1OCCC#Cc2sc1cc2N | false | CC1CC2CC1CCCCCC2C | C1#Cc2ccc(s2)COCC1 | 193.271 | 54.5934 | 2.1631 | 3 | 1 | 24 | 35.25 |
CC=C1NS(=O)(=O)C=CC(=C1)C#N | CC=C1C=C(C#N)C=CS(=O)(=O)N1 | false | CCC1CCC(C)(C)CC(CC)C1 | C=C1C=CC=CS(=O)(=O)N1 | 196.231 | 48.6485 | 0.78688 | 3 | 1 | 21 | 69.96 |
NC1=C(Cl)C=C(O1)C(=O)C1CC1O | Nc1oc(C(=O)C2CC2O)cc1Cl | false | CC1CC(C(C)C2CC2C)CC1C | O=C(c1ccco1)C1CC1 | 201.609 | 46.5747 | 1.0787 | 4 | 2 | 21 | 76.46 |
CC=C1C2(CCO2)C=CNS1(=O)=O | CC=C1C2(C=CNS1(=O)=O)CCO2 | false | CCC1C(C)(C)CCCC12CCC2 | C=C1C2(C=CNS1(=O)=O)CCO2 | 201.247 | 48.2525 | 0.496 | 3 | 1 | 24 | 55.4 |
CC(O)C1=CN=CC(=N)C(Cl)=C1Cl | CC(O)c1cncc(=N)c(Cl)c1Cl | false | CC(C)C1CCCC(C)C(C)C1C | N=c1ccccnc1 | 219.071 | 50.7455 | 1.92117 | 3 | 2 | 21 | 56.97 |
COCC1=NNC2(C)CC1S2(=O)=O | COCC1=NNC2(C)CC1S2(=O)=O | true | CCCC1CCC2(C)CC1C2(C)C | O=S1(=O)C2C=NNC1C2 | 204.251 | 48.1765 | -0.5047 | 5 | 1 | 25 | 67.76 |
CC1CCC2C(N1)C=C(C)S2(=O)=O | CC1=CC2NC(C)CCC2S1(=O)=O | false | CC1CCC2C(C1)CC(C)C2(C)C | O=S1(=O)C=CC2NCCCC21 | 201.291 | 52.0845 | 0.8277 | 3 | 1 | 28 | 46.17 |
NC1=C2SC(CNCCCC=C2)=N1 | Nc1nc2sc1C=CCCCNC2 | false | CC1CC2CCCCCCCC1C2 | C1=Cc2cnc(s2)CNCCC1 | 195.291 | 56.5011 | 1.6219 | 4 | 2 | 26 | 50.94 |
CC1=C(CO)C=NN(C(N)=S)C1=N | Cc1c(CO)cnn(C(N)=S)c1=N | false | CCC1CCC(C(C)C)C(C)C1C | N=c1cccn[nH]1 | 198.251 | 50.9249 | -0.74501 | 5 | 3 | 23 | 87.92 |
OC1(CNC(=O)C1=C)C1=CSN=N1 | C=C1C(=O)NCC1(O)c1csnn1 | false | CC1CCC(C)(C2CCCC2)C1C | C=C1C(=O)NCC1c1csnn1 | 197.219 | 45.9555 | -0.5883 | 5 | 2 | 20 | 75.11 |
C=CC1=NC=C(C#N)S(=O)(=O)C1=C | C=CC1=NC=C(C#N)S(=O)(=O)C1=C | true | CCC1CCC(CC)C(C)(C)C1C | C=C1C=NC=CS1(=O)=O | 194.215 | 49.3878 | 0.92048 | 4 | 0 | 19 | 70.29 |
CC1=C(CO)C2=C(OCC2(C)O)S1 | Cc1sc2c(c1CO)C(C)(O)CO2 | false | CCC1C(C)CC2CCC(C)(C)C21 | c1cc2c(s1)OCC2 | 200.259 | 50.0446 | 1.14872 | 4 | 2 | 25 | 49.69 |
C=CC(C#N)N1OC(=O)CNC1=S | C=CC(C#N)N1OC(=O)CNC1=S | true | CCC(CC)C1CC(C)CCC1C | O=C1CNC(=S)NO1 | 197.219 | 48.1297 | -0.28712 | 4 | 1 | 20 | 65.36 |
N=C1NOC(CCOS1(=O)=O)C#C | C#CC1CCOS(=O)(=O)C(=N)NO1 | false | CCC1CCCC(C)(C)C(C)CC1 | N=C1NOCCCOS1(=O)=O | 204.207 | 44.0572 | -0.80573 | 5 | 2 | 21 | 88.48 |
CN(OCC(C=O)=C(C)N)C(N)=S | CC(N)=C(C=O)CON(C)C(N)=S | false | CCC(CCC(C)C(C)C)C(C)C | 203.267 | 53.4518 | -0.475 | 4 | 2 | 26 | 81.58 | |
O=S1(=O)NC2CC=CC(=CC#C)C12 | C#CC=C1C=CCC2NS(=O)(=O)C12 | false | CCCC1CCCC2CC(C)(C)C12 | C=C1C=CCC2NS(=O)(=O)C12 | 195.243 | 50.3045 | 0.1761 | 2 | 1 | 22 | 46.17 |
NC(CC1OCCO1)C1=CC=NS1 | NC(CC1OCCO1)c1ccns1 | false | CC(CC1CCCC1)C1CCCC1 | c1cc(CCC2OCCO2)sn1 | 200.263 | 49.3514 | 0.9059 | 5 | 1 | 25 | 57.37 |
CC1=C(C(N)C#C)C(=NS1)C1CC1 | C#CC(N)c1c(C2CC2)nsc1C | false | CCC(C)C1C(C)CCC1C1CC1 | c1cc(C2CC2)ns1 | 192.287 | 54.5874 | 1.96192 | 3 | 1 | 25 | 38.91 |
CS(=O)(=O)N1C=CC2C(O)CCC12 | CS(=O)(=O)N1C=CC2C(O)CCC21 | false | CC1CCC2C1CCC2C(C)(C)C | C1=CC2CCCC2N1 | 203.263 | 48.3416 | -0.0852 | 3 | 1 | 26 | 57.61 |
CCC1=C(Cl)C(N2CC2)=C(OC)O1 | CCc1oc(OC)c(N2CC2)c1Cl | false | CCC1CC(CC)C(C2CC2)C1C | c1cc(N2CC2)co1 | 201.653 | 51.861 | 2.324 | 3 | 0 | 25 | 25.38 |
CN=C1SC=CN1C(C#N)C(N)=N | CN=c1sccn1C(C#N)C(=N)N | false | CCC1CCCC1C(CC)C(C)C | N=c1[nH]ccs1 | 195.251 | 50.3601 | 0.08075 | 5 | 2 | 22 | 90.95 |
O=S1(=O)C2CC2C=C1C1=NN=NS1 | O=S1(=O)C(c2nnns2)=CC2CC21 | false | CC1(C)C(C2CCCC2)CC2CC21 | O=S1(=O)C(c2nnns2)=CC2CC21 | 215.259 | 46.4958 | 0.0909 | 6 | 0 | 18 | 72.81 |
OC1CCN(C=N)C(=S)NCC1=O | N=CN1CCC(O)C(=O)CNC1=S | false | CCC1CCC(C)C(C)CCC1C | O=C1CCCNC(=S)NC1 | 201.251 | 51.7212 | -0.89633 | 4 | 3 | 24 | 76.42 |
CC1(CC(N)C#C)CS(=O)(=O)NN1 | C#CC(N)CC1(C)CS(=O)(=O)NN1 | false | CCC(C)CC1(C)CCC(C)(C)C1 | O=S1(=O)CCNN1 | 203.267 | 49.8886 | -1.4667 | 4 | 3 | 26 | 84.22 |
CC(=NN=CCC#C)C1=CC=NS1 | C#CCC=NN=C(C)c1ccns1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 191.259 | 56.267 | 1.9612 | 4 | 0 | 22 | 37.61 |
CC1COC2=C(CC(=C)O1)SN=N2 | C=C1Cc2snnc2OCC(C)O1 | false | CC1CCC2CCCC2CC(C)C1 | C=C1Cc2snnc2OCCO1 | 198.247 | 48.795 | 1.3918 | 5 | 0 | 23 | 44.24 |
CC1N(C)C2=CSC=C2C=C1CO | CC1C(CO)=Cc2cscc2N1C | false | CCC1CC2CCCC2C(C)C1C | C1=Cc2cscc2NC1 | 195.287 | 57.2468 | 1.9621 | 3 | 1 | 26 | 23.47 |
CC1=CN=C(C(C=C)=NN)C(Cl)=C1 | C=CC(=NN)c1ncc(C)cc1Cl | false | CCC(CC)C1CCC(C)CC1C | c1ccncc1 | 195.653 | 54.9054 | 1.89222 | 3 | 1 | 23 | 51.27 |
O=CNCCC#CC1CS(=O)(=O)O1 | O=CNCCC#CC1CS(=O)(=O)O1 | true | CCCCCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 203.219 | 45.1195 | -1.1455 | 4 | 1 | 22 | 72.47 |
CNC1=CS(=O)(=O)CC2(C)CN2C1 | CNC1=CS(=O)(=O)CC2(C)CN2C1 | true | CCC1CC2CC2(C)CC(C)(C)C1 | O=S1(=O)C=CCN2CC2C1 | 202.279 | 50.9075 | -0.4501 | 4 | 1 | 27 | 49.18 |
OC(=O)C1CC=COC2=NSN=C12 | O=C(O)C1CC=COc2nsnc21 | false | CC(C)C1CCCCC2CCCC21 | C1=COc2nsnc2CC1 | 198.203 | 44.6708 | 1.0025 | 5 | 1 | 19 | 72.31 |
COC1C2CC1(O)C1CS(=O)(=O)C21 | COC1C2CC1(O)C1CS(=O)(=O)C21 | true | CCC1C2CC1(C)C1CC(C)(C)C21 | O=S1(=O)CC2C3CC(C3)C21 | 204.247 | 44.9186 | -0.8208 | 4 | 1 | 25 | 63.6 |
O=C1CN=C2CC(NC(=S)N1)=CN2 | O=C1CN=C2CC(=CN2)NC(=S)N1 | false | CC1CCC2CCC(CC(C)C1)C2 | O=C1CN=C2CC(=CN2)NC(=S)N1 | 196.235 | 52.0141 | -0.7761 | 4 | 3 | 21 | 65.52 |
CC1CC2=CSC=C2C(=C)C1C=O | C=C1c2cscc2CC(C)C1C=O | false | CCC1C(C)CC2CCCC2C1C | C=C1CCCc2cscc21 | 192.283 | 55.775 | 2.7686 | 2 | 0 | 25 | 17.07 |
CC1=COCC2C1NC(=S)NC2=N | CC1=COCC2C(=N)NC(=S)NC12 | false | CC1CC(C)C2CCCC(C)C2C1 | N=C1NC(=S)NC2C=COCC12 | 197.263 | 53.5831 | 0.36017 | 3 | 3 | 24 | 57.14 |
O=CC1=CSC2=C1C1=C(C2)OC=C1 | O=Cc1csc2c1-c1ccoc1C2 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c(o1)Cc1sccc1-2 | 190.223 | 50.2145 | 2.7248 | 3 | 0 | 19 | 30.21 |
NCC(=C)OC1CNC(=S)NN=C1 | C=C(CN)OC1C=NNC(=S)NC1 | false | CCC(C)CC1CCCC(C)CC1 | S=C1NCCC=NN1 | 200.267 | 55.2958 | -0.6925 | 4 | 3 | 25 | 71.67 |
OC1COC1C=C(C#C)S(O)(=O)=O | C#CC(=CC1OCC1O)S(=O)(=O)O | false | CCC(CC1CCC1C)C(C)(C)C | C1COC1 | 204.203 | 44.2114 | -0.849 | 4 | 2 | 21 | 83.83 |
CCC=NN=CCC1=C(O)SC=N1 | CCC=NN=CCc1ncsc1O | false | CCCCCCCC1CCCC1C | c1cscn1 | 197.263 | 54.7578 | 1.8578 | 5 | 1 | 24 | 57.84 |
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