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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(C)COC1=CCS(=O)(=O)N1 | COC(C)COC1=CCS(=O)(=O)N1 | true | CCC(C)CCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 207.251 | 47.4285 | -0.1877 | 4 | 1 | 26 | 64.63 |
CC(=C)C1OC(=C)C2=C1SNC2=O | C=C1OC(C(=C)C)c2s[nH]c(=O)c21 | false | CC(C)C1CC(C)C2C(C)CCC12 | C=C1OCc2s[nH]c(=O)c21 | 195.243 | 52.6137 | 2.0545 | 3 | 1 | 22 | 42.09 |
CC(=N)N1C(=O)CC2CN2S1(=O)=O | CC(=N)N1C(=O)CC2CN2S1(=O)=O | true | CC(C)C1C(C)CC2CC2C1(C)C | O=C1CC2CN2S(=O)(=O)N1 | 203.223 | 44.2775 | -0.85513 | 4 | 1 | 22 | 81.31 |
COCC(C)N1C(CS1(=O)=O)C#N | COCC(C)N1C(C#N)CS1(=O)=O | false | CCCC(C)C1C(CC)CC1(C)C | O=S1(=O)CCN1 | 204.251 | 46.3648 | -0.44112 | 4 | 0 | 25 | 70.4 |
N=CC1=CN=C(NCC#N)S1(=O)=O | N#CCNC1=NC=C(C=N)S1(=O)=O | false | CCCCC1CCC(CC)C1(C)C | O=S1(=O)C=CN=C1 | 198.207 | 46.8372 | -0.62505 | 6 | 2 | 19 | 106.17 |
CNC(=O)C1=NSC2=C1C(C)=NO2 | CNC(=O)c1nsc2onc(C)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1noc2sncc12 | 197.219 | 47.8082 | 0.95232 | 5 | 1 | 20 | 68.02 |
O=S1(=O)C=C(C2CN12)C1=NNC=C1 | O=S1(=O)C=C(c2cc[nH]n2)C2CN21 | false | CC1(C)CC(C2CCCC2)C2CC21 | O=S1(=O)C=C(c2cc[nH]n2)C2CN21 | 197.219 | 45.9785 | -0.2218 | 3 | 1 | 20 | 65.83 |
O=S1(=O)CC2OC2C2CC3OC2C13 | O=S1(=O)CC2OC2C2CC3OC2C31 | false | CC1(C)CC2CC2C2CC3CC2C31 | O=S1(=O)CC2OC2C2CC3OC2C31 | 202.231 | 43.0038 | -0.6619 | 4 | 0 | 23 | 55.9 |
ClC1=CN(N=C1)C1CC2NC2C1=O | O=C1C2NC2CC1n1cc(Cl)cn1 | false | CC1CCC(C2CC3CC3C2C)C1 | O=C1C2NC2CC1n1cccn1 | 197.625 | 46.6097 | 0.3908 | 4 | 1 | 21 | 56.83 |
C=CCCN1CC1S(=O)(=O)C1CC1 | C=CCCN1CC1S(=O)(=O)C1CC1 | true | CCCCC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CN1 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.15 |
CC(OS(N)(=O)=O)C#CC(N)C=C | C=CC(N)C#CC(C)OS(N)(=O)=O | false | CCC(C)CCC(C)CC(C)(C)C | 204.251 | 49.6026 | -0.8883 | 4 | 2 | 25 | 95.41 | |
CC1C2C(C(N)C1=C)C1=NSC=C21 | C=C1C(C)C2c3csnc3C2C1N | false | CC1C(C)C2C3CCCC3C2C1C | C=C1CC2c3csnc3C2C1 | 192.287 | 53.8754 | 1.8571 | 3 | 1 | 25 | 38.91 |
O=S1(=O)NC2CC2C#CC=CCO1 | O=S1(=O)NC2CC2C#CC=CCO1 | true | CC1(C)CCCCCCC2CC2C1 | O=S1(=O)NC2CC2C#CC=CCO1 | 199.231 | 46.8185 | -0.2009 | 3 | 1 | 22 | 55.4 |
NC1CCN(C(N)=S)C(=N)C11CO1 | N=C1N(C(N)=S)CCC(N)C12CO2 | false | CC(C)C1CCC(C)C2(CC2)C1C | N=C1NCCCC12CO2 | 200.267 | 52.4935 | -0.99073 | 4 | 3 | 25 | 91.66 |
NC1=COC2=C1SC1=C2C=NN1O | Nc1coc2c1sc1c2cnn1O | false | CC1CCC2C1CC1C(C)CCC12 | c1cc2sc3[nH]ncc3c2o1 | 195.203 | 48.9789 | 1.6635 | 6 | 2 | 18 | 77.21 |
O=C1SC=C2C(CN12)C1COC=C1 | O=c1scc2n1CC2C1C=COC1 | false | CC1CCC2C1CC2C1CCCC1 | O=c1scc2n1CC2C1C=COC1 | 195.243 | 49.902 | 1.1671 | 4 | 0 | 22 | 31.23 |
NCC12ON(C3CC1OC23)C(N)=S | NCC12ON(C(N)=S)C3CC1OC32 | false | CCC12CC(C(C)C)C3CC1CC32 | C1C2NOC3C1OC23 | 201.251 | 48.5608 | -1.2856 | 4 | 2 | 24 | 73.74 |
CCN(C)C(=S)NN1C=CC(N)=C1 | CCN(C)C(=S)Nn1ccc(N)c1 | false | CCC(C)C(C)CC1CCC(C)C1 | c1cc[nH]c1 | 198.295 | 59.1071 | 0.8504 | 3 | 2 | 27 | 46.22 |
N=C1NC2=C(S1)C(=O)OC(=C2)C#C | C#Cc1cc2[nH]c(=N)sc2c(=O)o1 | false | CCC1CC(C)C2CC(C)CC2C1 | N=c1[nH]c2ccoc(=O)c2s1 | 192.199 | 48.5014 | 0.64337 | 4 | 2 | 17 | 69.85 |
CC=CN1NCCS(=O)(=O)CC1=O | CC=CN1NCCS(=O)(=O)CC1=O | true | CCCC1CCCC(C)(C)CC1C | O=C1CS(=O)(=O)CCNN1 | 204.251 | 48.3165 | -0.7184 | 4 | 1 | 25 | 66.48 |
CC1=C(C#C)N2C(CNNC2=S)=N1 | C#Cc1c(C)nc2n1C(=S)NNC2 | false | CCC1C(C)CC2CCCC(C)C21 | S=C1NNCc2nccn21 | 192.247 | 52.8704 | -0.08638 | 4 | 2 | 21 | 41.88 |
NCC1=CSC(OCC2CO2)=C1O | NCc1csc(OCC2CO2)c1O | false | CCC1CCC(CCC2CC2)C1C | c1csc(OCC2CO2)c1 | 201.247 | 49.1102 | 0.69 | 5 | 2 | 24 | 68.01 |
COC1=C(C)C(NN(C)C=N)=CS1 | COc1scc(NN(C)C=N)c1C | false | CCC(C)CC1CCC(CC)C1C | c1ccsc1 | 199.279 | 55.7774 | 1.93089 | 4 | 2 | 26 | 48.35 |
CCN1CC1(C)COCS(N)(=O)=O | CCN1CC1(C)COCS(N)(=O)=O | true | CCC1CC1(C)CCCC(C)(C)C | C1CN1 | 208.283 | 49.5782 | -0.6568 | 4 | 1 | 29 | 72.4 |
CN1N=CC(CC2=COC=C2Cl)=N1 | Cn1ncc(Cc2cocc2Cl)n1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(Cc2cn[nH]n2)co1 | 197.625 | 47.527 | 1.6523 | 4 | 0 | 21 | 43.85 |
NC1=NSC2=C1C(O)C(C2)NC=O | Nc1nsc2c1C(O)C(NC=O)C2 | false | CCCC1CC2CCC(C)C2C1C | c1nsc2c1CCC2 | 199.235 | 48.1779 | -0.5706 | 5 | 3 | 22 | 88.24 |
COC(=C)C1OS(=O)(=O)CNC1C | C=C(OC)C1OS(=O)(=O)CNC1C | false | CCC(C)C1CC(C)(C)CCC1C | O=S1(=O)CNCCO1 | 207.251 | 47.4065 | -0.1893 | 5 | 1 | 26 | 64.63 |
NC1=C(NC=C1Cl)C1=CC=CN1O | Nc1c(Cl)c[nH]c1-c1cccn1O | false | CC1CCC(C2CCCC2C)C1C | c1c[nH]c(-c2ccc[nH]2)c1 | 197.625 | 50.8256 | 1.9561 | 3 | 3 | 21 | 66.97 |
NCCOCC1=CN(C=C)C(=O)S1 | C=Cn1cc(COCCN)sc1=O | false | CCCCCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 200.263 | 53.6764 | 0.4856 | 5 | 1 | 25 | 57.25 |
CCC(C1CO1)C1=C(N=NS1)C#N | CCC(c1snnc1C#N)C1CO1 | false | CCC1CCCC1C(CC)C1CC1 | c1nnsc1CC1CO1 | 195.247 | 47.396 | 1.30218 | 5 | 0 | 22 | 62.1 |
CCCCOC(=C)C1=CC(Cl)=CS1 | C=C(OCCCC)c1cc(Cl)cs1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 216.733 | 59.223 | 4.1889 | 2 | 0 | 26 | 9.23 |
CCC1CNCS(=O)(=O)N1C=NC | CCC1CNCS(=O)(=O)N1C=NC | true | CCCC1C(CC)CCCC1(C)C | O=S1(=O)CNCCN1 | 205.283 | 52.1235 | -0.3844 | 4 | 1 | 28 | 61.77 |
CC12CN(C1CC1CC1C2)C(N)=S | CC12CC3CC3CC1N(C(N)=S)C2 | false | CC(C)C1CC2(C)CC3CC3CC12 | C1C2CC3CNC3CC12 | 196.319 | 56.2174 | 1.3504 | 1 | 1 | 29 | 29.26 |
CC12CN1S(=O)(=O)C=CC=CC=C2 | CC12C=CC=CC=CS(=O)(=O)N1C2 | false | CC1(C)CCCCCCC2(C)CC12 | O=S1(=O)C=CC=CC=CC2CN21 | 197.259 | 51.4508 | 1.0302 | 2 | 0 | 24 | 37.15 |
CS(=O)(=O)C12CC(CO)NC1CO2 | CS(=O)(=O)C12CC(CO)NC1CO2 | true | CCC1CC2CCC2(C(C)(C)C)C1 | C1CC2OCC2N1 | 207.251 | 45.9413 | -1.5197 | 5 | 2 | 26 | 75.63 |
CC#CCC#CS(=O)(=O)CC1CN1 | CC#CCC#CS(=O)(=O)CC1CN1 | true | CCCCCCC(C)(C)CC1CC1 | C1CN1 | 197.259 | 51.4205 | -0.2527 | 3 | 1 | 24 | 56.08 |
COC(=NC)N(N)C(=S)NC(C)=C | C=C(C)NC(=S)N(N)C(=NC)OC | false | CCC(CC)C(C)C(C)CC(C)C | 202.283 | 56.9421 | 0.2024 | 4 | 2 | 27 | 62.88 | |
CS(=O)(=O)NN=C(C#N)C#CCO | CS(=O)(=O)NN=C(C#N)C#CCO | true | CCCCC(CC)CCC(C)(C)C | 201.207 | 45.8893 | -1.58912 | 5 | 2 | 20 | 102.55 | |
O=S1(=O)C2COC3OC(CNC13)C2 | O=S1(=O)C2COC3OC(CNC31)C2 | false | CC1(C)C2CCC3CC(CCC31)C2 | O=S1(=O)C2COC3OC(CNC31)C2 | 205.235 | 43.7285 | -1.1557 | 5 | 1 | 24 | 64.63 |
COC(=C)C1C(=O)NC(=S)NC1=O | C=C(OC)C1C(=O)NC(=S)NC1=O | false | CCC(C)C1C(C)CC(C)CC1C | O=C1CC(=O)NC(=S)N1 | 200.219 | 48.5224 | -0.7064 | 4 | 2 | 21 | 67.43 |
CC1C(N1C)C1=C(O)SC=C1C#C | C#Cc1csc(O)c1C1C(C)N1C | false | CCC1CCC(C)C1C1C(C)C1C | c1cc(C2CN2)cs1 | 193.271 | 53.8848 | 1.81 | 3 | 1 | 24 | 23.24 |
C=C(N1SC(=N)N=C1)C1(CO1)C#N | C=C(n1cnc(=N)s1)C1(C#N)CO1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | C=C(C1CO1)n1cnc(=N)s1 | 194.219 | 45.5847 | 0.18735 | 6 | 1 | 19 | 77.99 |
O=S1(=O)C2C3CNC11CNC2C1N3 | O=S1(=O)C2C3CNC14CNC2C4N3 | false | CC1(C)C2C3CCC14CCC2C4C3 | O=S1(=O)C2C3CNC14CNC2C4N3 | 201.251 | 45.9439 | -2.6049 | 5 | 3 | 24 | 70.23 |
CC1(OCC(N)=C1C=O)S(C)(=O)=O | CC1(S(C)(=O)=O)OCC(N)=C1C=O | false | CCC1C(C)CCC1(C)C(C)(C)C | C1=CCOC1 | 205.235 | 46.4782 | -0.8109 | 5 | 1 | 24 | 86.46 |
NCC12C3CN(C3)C1C1=CSC=C21 | NCC12c3cscc3C1N1CC2C1 | false | CCC12C3CC(C3)C1C1CCCC12 | c1scc2c1C1C3CN(C3)C21 | 192.287 | 52.8554 | 0.9447 | 3 | 1 | 25 | 29.26 |
CCC1NC(=O)C2=C1C(SN2)=NC | CCC1NC(=O)c2[nH]sc(=NC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | N=c1s[nH]c2c1CNC2=O | 197.263 | 50.6549 | 0.8012 | 3 | 2 | 24 | 57.25 |
CC(O)COCC1=C(CN)SC=N1 | CC(O)COCc1ncsc1CN | false | CCC1CCCC1CCCC(C)C | c1cscn1 | 202.279 | 51.3422 | 0.4992 | 5 | 2 | 27 | 68.37 |
CCC12COC1C(C)CS(=O)(=O)C2 | CCC12COC1C(C)CS(=O)(=O)C2 | true | CCC12CCC1C(C)CC(C)(C)C2 | O=S1(=O)CCC2OCC2C1 | 204.291 | 50.2818 | 0.8461 | 3 | 0 | 29 | 43.37 |
CC12OC11CS(=O)(=O)NC1=CC=C2 | CC12C=CC=C3NS(=O)(=O)CC31O2 | false | CC1(C)CC2CCCC3(C)CC23C1 | O=S1(=O)CC23OC2C=CC=C3N1 | 199.231 | 46.3665 | -0.0992 | 3 | 1 | 22 | 58.7 |
CC1N(NC(=N)OC1(C)C)C(N)=S | CC1N(C(N)=S)NC(=N)OC1(C)C | false | CC1CC(C(C)C)C(C)C(C)(C)C1 | N=C1NNCCO1 | 202.283 | 54.1128 | 0.16867 | 3 | 3 | 27 | 74.37 |
CC12CN(C1)C1=C2C(OC=O)=NS1 | CC12CN(C1)c1snc(OC=O)c12 | false | CCCC1CCC2C3CC(C)(C3)C12 | c1nsc2c1C1CN2C1 | 196.231 | 48.371 | 0.7696 | 5 | 0 | 21 | 42.43 |
CC1C(CN(C)CC#C)N1C(N)=S | C#CCN(C)CC1C(C)N1C(N)=S | false | CCCC(C)CC1C(C)C1C(C)C | C1CN1 | 197.307 | 58.2044 | -0.1323 | 2 | 1 | 28 | 32.27 |
N=CN1CC2=CNC=C2S(=O)(=O)N1 | N=CN1Cc2c[nH]cc2S(=O)(=O)N1 | false | CCC1CC2CCCC2C(C)(C)C1 | O=S1(=O)NNCc2c[nH]cc21 | 200.223 | 45.4409 | -0.36933 | 3 | 3 | 21 | 89.05 |
CN(C)NC(=S)N1CC=COCO1 | CN(C)NC(=S)N1CC=COCO1 | true | CC(C)CC(C)C1CCCCCC1 | C1=COCONC1 | 203.267 | 52.3037 | 0.0725 | 4 | 1 | 26 | 36.97 |
CC1C(N)C(C2CN2C(N)=S)N1C | CC1C(N)C(C2CN2C(N)=S)N1C | true | CC(C)C1CC1C1C(C)C(C)C1C | C1CC(C2CN2)N1 | 200.311 | 56.2678 | -1.056 | 3 | 2 | 29 | 58.29 |
OCC12CN1C1C3NC2S(=O)(=O)C13 | O=S1(=O)C2C3NC1C1(CO)CN1C32 | false | CCC12CC1C1C3CC2C(C)(C)C31 | O=S1(=O)C2NC3C(C31)N1CC21 | 202.235 | 43.7303 | -2.4898 | 5 | 2 | 23 | 69.41 |
CC1CC2N(O)C(=N)C1CS2(=O)=O | CC1CC2N(O)C(=N)C1CS2(=O)=O | true | CC1CC2C(C)C(C)C1CC2(C)C | N=C1NC2CCC1CS2(=O)=O | 204.251 | 46.198 | 0.06537 | 4 | 2 | 25 | 81.46 |
NS(=O)(=O)C1=CN=CN1C(=C)C=C | C=CC(=C)n1cncc1S(N)(=O)=O | false | CCC(C)C1CCCC1C(C)(C)C | c1c[nH]cn1 | 199.235 | 49.1272 | 0.1872 | 4 | 1 | 22 | 77.98 |
CC12CCNC1C=NNC(=S)NO2 | CC12CCNC1C=NNC(=S)NO2 | true | CC1CCCC2CCCC2(C)CC1 | S=C1NN=CC2NCCC2ON1 | 200.267 | 53.2591 | -0.4979 | 4 | 3 | 25 | 57.68 |
CC1=CC2=C(NC(C=CNO)=C2)S1 | Cc1cc2cc(C=CNO)[nH]c2s1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2ccsc2[nH]1 | 194.259 | 54.8689 | 2.48732 | 3 | 3 | 23 | 48.05 |
O=C1CC(=C2C=CC=C2)S(=O)(=O)C1 | O=C1CC(=C2C=CC=C2)S(=O)(=O)C1 | true | CC1CC(C2CCCC2)C(C)(C)C1 | O=C1CC(=C2C=CC=C2)S(=O)(=O)C1 | 196.227 | 48.7168 | 0.7541 | 3 | 0 | 21 | 51.21 |
CN1C2C3CC3(N)C=C2N(O)C1=S | CN1C(=S)N(O)C2=CC3(N)CC3C21 | false | CC1C(C)C2CC3(C)CC3C2C1C | S=C1NC2=CC3CC3C2N1 | 197.263 | 50.8829 | -0.1086 | 3 | 2 | 24 | 52.73 |
CC1CN(N2N1C=CC2=O)C(N)=S | CC1CN(C(N)=S)n2c(=O)ccn21 | false | CC(C)C1CC(C)C2CCC(C)C12 | O=c1ccn2n1NCC2 | 198.251 | 53.2724 | -0.594 | 4 | 1 | 23 | 56.19 |
COC=COC(C)(C)S(=O)(=O)OC | COC=COC(C)(C)S(=O)(=O)OC | true | CCCCCC(C)(C)C(C)(C)CC | 210.251 | 47.2418 | 0.8329 | 5 | 0 | 27 | 61.83 | |
CC#CCS(=O)(=O)CC1C(C)C1O | CC#CCS(=O)(=O)CC1C(C)C1O | true | CCCCC(C)(C)CC1C(C)C1C | C1CC1 | 202.275 | 50.7646 | 0.0513 | 3 | 1 | 27 | 54.37 |
CNC(CN)(C1COC1)S(O)(=O)=O | CNC(CN)(C1COC1)S(=O)(=O)O | false | CCC(CC)(C1CCC1)C(C)(C)C | C1COC1 | 210.255 | 46.7027 | -1.605 | 5 | 3 | 27 | 101.65 |
NC=C1NC(C=CC#C)=CS1(=O)=O | C#CC=CC1=CS(=O)(=O)C(=CN)N1 | false | CCCCC1CC(CC)C(C)(C)C1 | C=C1NC=CS1(=O)=O | 196.231 | 50.3819 | -0.2072 | 4 | 2 | 21 | 72.19 |
CC1=C(SC=N1)C1OCC2(N)CC12 | Cc1ncsc1C1OCC2(N)CC12 | false | CC1CCCC1C1CCC2(C)CC12 | c1ncc(C2OCC3CC32)s1 | 196.275 | 50.5694 | 1.24022 | 4 | 1 | 25 | 48.14 |
ClC1=C(C=C)N2NCCC2=C1C=O | C=Cc1c(Cl)c(C=O)c2n1NCC2 | false | CCC1C(C)C(CC)C2CCCC12 | c1cc2n(c1)NCC2 | 196.637 | 52.8522 | 1.6966 | 3 | 1 | 22 | 34.03 |
CNC(=S)N1CC2=C(N)OC(C)=C12 | CNC(=S)N1Cc2c(N)oc(C)c21 | false | CCC(C)C1CC2C(C)CC(C)C12 | c1occ2c1CN2 | 197.263 | 55.6981 | 0.99452 | 3 | 2 | 24 | 54.43 |
CNC1CN(N)S(=O)(=O)OC1C=C | C=CC1OS(=O)(=O)N(N)CC1NC | false | CCC1CC(C)C(C)(C)CC1CC | O=S1(=O)NCCCO1 | 207.255 | 47.7309 | -1.4203 | 5 | 2 | 26 | 84.66 |
C=CCS(=O)(=O)NC1CCCOC1 | C=CCS(=O)(=O)NC1CCCOC1 | true | CCCC(C)(C)CC1CCCCC1 | C1CCOCC1 | 205.279 | 50.9605 | 0.2708 | 3 | 1 | 28 | 55.4 |
NC1=COC=C1NC1COS1(=O)=O | Nc1cocc1NC1COS1(=O)=O | false | CC1CCCC1CC1CCC1(C)C | O=S1(=O)OCC1Nc1ccoc1 | 204.207 | 45.4029 | -0.0402 | 6 | 2 | 21 | 94.56 |
CC(CC(=O)NC1=NC=NS1)C#N | CC(C#N)CC(=O)Nc1ncns1 | false | CCC(C)CC(C)CC1CCCC1 | c1ncsn1 | 196.235 | 47.9327 | 1.02638 | 5 | 1 | 21 | 78.67 |
CS(=O)(=O)ON(CC1CCO1)C=N | CS(=O)(=O)ON(C=N)CC1CCO1 | false | CCC(CC1CCC1)CC(C)(C)C | C1COC1 | 208.239 | 45.7755 | -0.42443 | 5 | 1 | 25 | 79.69 |
O=CS(=O)(=O)NCC1=NNC(=O)C1 | O=CS(=O)(=O)NCC1=NNC(=O)C1 | true | CCC(C)(C)CCC1CCC(C)C1 | O=C1CC=NN1 | 205.195 | 43.8677 | -2.0281 | 5 | 2 | 20 | 104.7 |
OC1=C(SC=C1)C1(CN1)C1CCC1 | Oc1ccsc1C1(C2CCC2)CN1 | false | CC1CCCC1C1(C2CCC2)CC1 | c1csc(C2(C3CCC3)CN2)c1 | 195.287 | 53.0055 | 2.0523 | 3 | 2 | 26 | 42.17 |
C=C1CC2=C(CN3CC23)CS1(=O)=O | C=C1CC2=C(CN3CC23)CS1(=O)=O | true | CC1CC2C(CC3CC32)CC1(C)C | C=C1CC2=C(CN3CC23)CS1(=O)=O | 197.259 | 49.9308 | 0.313 | 3 | 0 | 24 | 37.15 |
ON=CC=CC1=CSN2CCN=C12 | ON=CC=CC1=CSN2CCN=C12 | true | CCCCCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 195.247 | 54.1005 | 1.2624 | 5 | 1 | 22 | 48.19 |
CC1CC2C(O1)C2C1=NN=C(N)S1 | CC1CC2C(O1)C2c1nnc(N)s1 | false | CC1CCC(C2C3CC(C)CC32)C1 | c1nnc(C2C3CCOC32)s1 | 197.263 | 49.5044 | 1.0111 | 5 | 1 | 24 | 61.03 |
NN1C=CC2(CCC2)C(=N)NC1=S | N=C1NC(=S)N(N)C=CC12CCC2 | false | CC1CCC2(CCC2)C(C)CC1C | N=C1NC(=S)NC=CC12CCC2 | 196.279 | 54.9108 | 0.71147 | 3 | 3 | 25 | 65.14 |
CN1C(=C)C=CCN(C=NN)C1=S | C=C1C=CCN(C=NN)C(=S)N1C | false | CCCC1CCCC(C)C(C)C1C | C=C1C=CCNC(=S)N1 | 196.279 | 58.0264 | 0.4906 | 3 | 1 | 25 | 44.86 |
CC1=NSC2=C1ON1N=CC=C1C2 | Cc1nsc2c1On1nccc1C2 | false | CC1CCC2CC3CCCC3CC12 | c1cc2n(n1)Oc1cnsc1C2 | 193.231 | 47.91 | 1.39432 | 5 | 0 | 20 | 39.94 |
CCCNCC(O)C1=NSC(C)=C1 | CCCNCC(O)c1cc(C)sn1 | false | CCCCCC(C)C1CCC(C)C1 | c1cnsc1 | 200.307 | 54.9715 | 1.48452 | 4 | 2 | 29 | 45.15 |
O=S1(=O)CC=CCCC2=C1CCO2 | O=S1(=O)CC=CCCC2=C1CCO2 | true | CC1(C)CCCCCC2CCCC21 | O=S1(=O)CC=CCCC2=C1CCO2 | 200.259 | 49.7558 | 1.3831 | 3 | 0 | 25 | 43.37 |
CC(=N)NCCC1C(O)CS1(=O)=O | CC(=N)NCCC1C(O)CS1(=O)=O | true | CC(C)CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 206.267 | 49.602 | -0.87883 | 4 | 3 | 27 | 90.25 |
NCCOC1C2CC2C2=C1N=NS2 | NCCOC1c2nnsc2C2CC21 | false | CCCCC1C2CCCC2C2CC12 | C1c2nnsc2C2CC12 | 197.263 | 48.5044 | 0.6716 | 5 | 1 | 24 | 61.03 |
CC1=NN2C(=S)NCC22C1CC2=O | CC1=NN2C(=S)NCC23C(=O)CC13 | false | CC1CCC23C(C)CC2C(C)CC13 | O=C1CC2C=NN3C(=S)NCC123 | 195.247 | 51.3937 | -0.1062 | 3 | 1 | 22 | 44.7 |
CCC(=O)C1CN(C1C)S(C)(=O)=O | CCC(=O)C1CN(S(C)(=O)=O)C1C | false | CCC(C)C1CC(C(C)(C)C)C1C | C1CNC1 | 205.279 | 49.7998 | 0.2454 | 3 | 0 | 28 | 54.45 |
CC1=NC2=C(S1)C(=O)C1C(O)CN21 | Cc1nc2c(s1)C(=O)C1C(O)CN21 | false | CC1CC2C(C)C3C(C)CC3C2C1 | O=C1c2scnc2N2CCC12 | 196.231 | 48.3223 | 0.19732 | 5 | 1 | 21 | 53.43 |
CN1SC(O)=C(N)C1=NNCC=C | C=CCNN=c1c(N)c(O)sn1C | false | CCCCCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 200.267 | 53.1299 | -0.0343 | 6 | 3 | 25 | 75.57 |
CCOC1=C(CO)S(=O)(=O)C(C)=N1 | CCOC1=C(CO)S(=O)(=O)C(C)=N1 | true | CCCC1CC(C)C(C)(C)C1CC | O=S1(=O)C=CN=C1 | 205.235 | 47.7666 | 0.0311 | 5 | 1 | 24 | 75.96 |
NC1=CSN=C1C=C1C=NN2CC12 | Nc1csnc1C=C1C=NN2CC12 | false | CC1CCCC1CC1CCC2CC12 | C1=NN2CC2C1=Cc1ccsn1 | 192.247 | 53.4894 | 0.7923 | 5 | 1 | 21 | 54.28 |
CNC=C1C(O)C2C(N2C)S1(=O)=O | CNC=C1C(O)C2C(N2C)S1(=O)=O | true | CCCC1C(C)C2C(C)C2C1(C)C | C=C1CC2NC2S1(=O)=O | 204.251 | 47.4083 | -1.5234 | 5 | 2 | 25 | 69.41 |
O=CNN1C=CS(=O)(=O)C2OCC12 | O=CNN1C=CS(=O)(=O)C2OCC21 | false | CCCC1CCC(C)(C)C2CCC12 | O=S1(=O)C=CNC2COC21 | 204.207 | 42.6265 | -1.4261 | 5 | 1 | 21 | 75.71 |
CC1(O)CCNS(=O)(=O)C1=CCO | CC1(O)CCNS(=O)(=O)C1=CCO | true | CCCC1C(C)(C)CCCC1(C)C | C=C1CCCNS1(=O)=O | 207.251 | 47.3321 | -1.0633 | 4 | 3 | 26 | 86.63 |
CC1=NS(=O)(=O)CC(=O)C=CN1O | CC1=NS(=O)(=O)CC(=O)C=CN1O | true | CC1CCC(C)C(C)CC(C)(C)C1 | O=C1C=CNC=NS(=O)(=O)C1 | 204.207 | 44.6683 | -0.4778 | 5 | 1 | 21 | 87.04 |
CN(C(N)=S)C12C=CC3CC1C2C3 | CN(C(N)=S)C12C=CC3CC1C2C3 | true | CC(C)C(C)C12CCC3CC1C2C3 | C1=CC2C3CC1CC23 | 194.303 | 56.1234 | 1.1264 | 1 | 1 | 27 | 29.26 |
NN1C=C(SC1=NC1CCC1)C=C | C=Cc1cn(N)c(=NC2CCC2)s1 | false | CCC1CC(C)C(CC2CCC2)C1 | c1csc(=NC2CCC2)[nH]1 | 195.291 | 55.7524 | 1.3596 | 4 | 1 | 26 | 43.31 |
CC1=C(C)C2=C(S1)N=C(N)N2C=O | Cc1sc2nc(N)n(C=O)c2c1C | false | CCC1C(C)CC2CC(C)C(C)C21 | c1nc2sccc2[nH]1 | 195.247 | 53.6449 | 1.33514 | 5 | 1 | 22 | 60.91 |
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