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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CCN(C=CC=C)S(C)(=O)=O | C=CC=CN(CC#CC)S(C)(=O)=O | false | CCCCC(CCCC)C(C)(C)C | 199.275 | 54.3368 | 0.971 | 2 | 0 | 26 | 37.38 | |
O=S1(=O)NC=NOCOCC1C#C | C#CC1COCON=CNS1(=O)=O | false | CCC1CCCCCCCC1(C)C | O=S1(=O)CCOCON=CN1 | 204.207 | 45.0725 | -1.1448 | 5 | 1 | 21 | 76.99 |
ClC1=CNN=C1C(=N)N1CC1C#C | C#CC1CN1C(=N)c1n[nH]cc1Cl | false | CCC1CC1C(C)C1CCCC1C | N=C(c1cc[nH]n1)N1CC1 | 194.625 | 49.7534 | 0.70587 | 2 | 2 | 20 | 55.54 |
CC1=C2CCNC(=S)N2C(C1)C=C | C=CC1CC(C)=C2CCNC(=S)N21 | false | CCC1CC(C)C2CCCC(C)C12 | S=C1NCCC2=CCCN12 | 194.303 | 58.3587 | 1.7989 | 1 | 1 | 27 | 15.27 |
CC(O)C=CC1CS(=O)(=O)N(C)N1 | CC(O)C=CC1CS(=O)(=O)N(C)N1 | true | CC(C)CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 206.267 | 49.2943 | -0.9282 | 4 | 2 | 27 | 69.64 |
CNN=C1CC2CC1NNS2(=O)=O | CNN=C1CC2CC1NNS2(=O)=O | true | CCCC1CC2CC1CCC2(C)C | N=C1CC2CC1NNS2(=O)=O | 204.255 | 48.4959 | -1.4696 | 5 | 3 | 25 | 82.59 |
O=S1(=O)COC(CN1)C1NC1C#C | C#CC1NC1C1CNS(=O)(=O)CO1 | false | CCC1CC1C1CCC(C)(C)CC1 | O=S1(=O)COC(C2CN2)CN1 | 202.235 | 46.2072 | -1.7643 | 4 | 2 | 23 | 77.34 |
CCC1=CC2=NSC(CN)=C2C=N1 | CCc1cc2nsc(CN)c2cn1 | false | CCC1CCC2C(CC)CCC2C1 | c1cc2nscc2cn1 | 193.275 | 54.6844 | 1.7124 | 4 | 1 | 24 | 51.8 |
NN=C(N)CC12CC1CS(=O)(=O)O2 | NN=C(N)CC12CC1CS(=O)(=O)O2 | true | CCC(C)CC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 205.239 | 46.1366 | -1.2739 | 5 | 2 | 24 | 107.77 |
O=S1(=O)C=CCN(CC#N)C1C#N | N#CCN1CC=CS(=O)(=O)C1C#N | false | CCCC1CCCC(C)(C)C1CC | O=S1(=O)C=CCNC1 | 197.219 | 44.6468 | -0.39624 | 5 | 0 | 20 | 84.96 |
CC1C(C#N)C2N1S(=O)(=O)NC2=C | C=C1NS(=O)(=O)N2C(C)C(C#N)C12 | false | CCC1C(C)C2C1C(C)CC2(C)C | C=C1NS(=O)(=O)N2CCC12 | 199.235 | 45.3875 | -0.43942 | 3 | 1 | 22 | 73.2 |
CC1=C(CO)C=C(Cl)C2=CC=CN12 | Cc1c(CO)cc(Cl)c2cccn12 | false | CCC1CC(C)C2CCCC2C1C | c1ccn2cccc2c1 | 195.649 | 53.0668 | 2.39342 | 2 | 1 | 23 | 24.64 |
CN(N)C(=N)OCCC1=NSC=C1 | CN(N)C(=N)OCCc1ccsn1 | false | CC(C)C(C)CCCC1CCCC1 | c1cnsc1 | 200.267 | 51.4471 | 0.44247 | 5 | 2 | 25 | 75.23 |
COC=CC1C=CNC(=S)NC=C1 | COC=CC1C=CNC(=S)NC=C1 | true | CCCCC1CCCC(C)CCC1 | S=C1NC=CCC=CN1 | 196.275 | 56.7884 | 1.2678 | 2 | 2 | 25 | 33.29 |
COC12C=CNS(=O)(=O)C1CC2=O | COC12C=CNS(=O)(=O)C1CC2=O | true | CCC12CCCC(C)(C)C1CC2C | O=C1CC2C1C=CNS2(=O)=O | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 72.47 |
NC12CC(OC1=C)C2C1=CN=NS1 | C=C1OC2CC1(N)C2c1cnns1 | false | CC1CC2CC1(C)C2C1CCCC1 | C=C1OC2CC1C2c1cnns1 | 195.247 | 48.1984 | 0.6354 | 5 | 1 | 22 | 61.03 |
CC(C=O)C1=C(C=C)C(Cl)=C(N)S1 | C=Cc1c(C(C)C=O)sc(N)c1Cl | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 215.705 | 58.3114 | 2.9291 | 3 | 1 | 23 | 43.09 |
C1C2C3CCC3(CN12)C1=NSN=N1 | C1CC2(c3nnsn3)CN3CC3C12 | false | C1CCC(C23CCC2C2CC2C3)C1 | C1CC2(c3nnsn3)CN3CC3C12 | 194.263 | 47.467 | 0.2787 | 5 | 0 | 23 | 41.68 |
CC#CC(CN(C)NC(N)=S)C=O | CC#CC(C=O)CN(C)NC(N)=S | false | CCCC(CC)CC(C)CC(C)C | 199.279 | 55.5551 | -0.4952 | 3 | 2 | 26 | 58.36 | |
CN=C1SC=NN1C=CCNC=O | CN=c1scnn1C=CCNC=O | false | CCCCCCC1CCCC1CC | N=c1[nH]ncs1 | 198.251 | 50.9877 | -0.3082 | 5 | 1 | 23 | 59.28 |
C#CC1(CC(O1)C1=NSC=C1)C#N | C#CC1(C#N)CC(c2ccsn2)O1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1cc(C2CCO2)ns1 | 190.227 | 47.734 | 1.50008 | 4 | 0 | 19 | 45.91 |
CC#CC12OCC1OC1=NSN=C21 | CC#CC12OCC1Oc1nsnc12 | false | CCCC12CCC1CC1CCCC12 | C1OC2c3nsnc3OC12 | 194.215 | 45.405 | 0.5479 | 5 | 0 | 19 | 44.24 |
NC1C=COC(=O)C1CNC(N)=S | NC(=S)NCC1C(=O)OC=CC1N | false | CC(C)CCC1C(C)CCCC1C | O=C1CCC=CO1 | 201.251 | 51.4855 | -1.1664 | 4 | 3 | 24 | 90.37 |
CC1=CCOC2COCC2S1(=O)=O | CC1=CCOC2COCC2S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)C=CCOC2COCC21 | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 52.6 |
NCC1=C(SC(N)=N1)C1=CCCC1 | NCc1nc(N)sc1C1=CCCC1 | false | CCC1CC(C)CC1C1CCCC1 | C1=C(c2cncs2)CCC1 | 195.291 | 56.2458 | 1.7513 | 4 | 2 | 26 | 64.93 |
CCC1(CCN1)C1=NC(=O)SN1N | CCC1(c2nc(=O)sn2N)CCN1 | false | CCC1(C2CC(C)CC2C)CCC1 | O=c1nc(C2CCN2)[nH]s1 | 200.267 | 51.1131 | -0.3828 | 6 | 2 | 25 | 72.94 |
CC1NS(=O)(=O)OC2CC2CC=C1 | CC1C=CCC2CC2OS(=O)(=O)N1 | false | CC1CCCC2CC2CC(C)(C)C1 | O=S1(=O)NCC=CCC2CC2O1 | 203.263 | 48.2545 | 0.5743 | 3 | 1 | 26 | 55.4 |
CC1CN(C(N)=S)C1(CN)C(C)=C | C=C(C)C1(CN)C(C)CN1C(N)=S | false | CCC1(C(C)C)C(C)CC1C(C)C | C1CNC1 | 199.323 | 59.2548 | 0.4553 | 2 | 2 | 30 | 55.28 |
NC(=S)NC1=COC(=CC1O)C#N | N#CC1=CC(O)C(NC(N)=S)=CO1 | false | CCC1CCC(CC(C)C)C(C)C1 | C1=COC=CC1 | 197.219 | 48.7919 | -0.54042 | 4 | 3 | 20 | 91.3 |
CC12CC3NC(=S)NC3C1(O)CO2 | CC12CC3NC(=S)NC3C1(O)CO2 | true | CC1CC2CC3(C)CCC3(C)C2C1 | S=C1NC2CC3OCC3C2N1 | 200.263 | 50.3692 | -0.875 | 3 | 3 | 25 | 53.52 |
ClC1=CN(C=C1)C(=N)OC(=C)C=O | C=C(C=O)OC(=N)n1ccc(Cl)c1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cc[nH]c1 | 198.609 | 48.8557 | 1.65357 | 4 | 1 | 20 | 55.08 |
CC1C(C#CC=C)C1(C)NC(N)=S | C=CC#CC1C(C)C1(C)NC(N)=S | false | CCCCC1C(C)C1(C)CC(C)C | C1CC1 | 194.303 | 58.9531 | 1.0336 | 1 | 2 | 27 | 38.05 |
OCC(CC#C)CN1C=CSC1=N | C#CCC(CO)Cn1ccsc1=N | false | CCCC(CC)CC1CCCC1C | N=c1[nH]ccs1 | 196.275 | 52.1895 | 0.66087 | 4 | 2 | 25 | 49.01 |
O=C1C2OC2CC2CC(O2)S1(=O)=O | O=C1C2OC2CC2CC(O2)S1(=O)=O | true | CC1C2CC2CC2CC(C2)C1(C)C | O=C1C2OC2CC2CC(O2)S1(=O)=O | 204.203 | 40.4828 | -0.7861 | 5 | 0 | 21 | 72.97 |
OC1C=C2C(ONS2(=O)=O)C2NC12 | O=S1(=O)NOC2C1=CC(O)C1NC21 | false | CC1CC2C(CCC2(C)C)C2CC12 | O=S1(=O)NOC2C1=CCC1NC12 | 204.207 | 41.73 | -2.1816 | 5 | 3 | 21 | 97.57 |
CC1=C(NC2COC=C2)SC(O)=C1 | Cc1cc(O)sc1NC1C=COC1 | false | CC1CC(C)C(CC2CCCC2)C1 | C1=CC(Nc2cccs2)CO1 | 197.259 | 53.2235 | 2.08652 | 4 | 2 | 24 | 41.49 |
COC1CC2COCS(=O)(=O)C2C1 | COC1CC2COCS(=O)(=O)C2C1 | true | CCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)COCC2CCCC21 | 206.263 | 47.0478 | 0.1825 | 4 | 0 | 27 | 52.6 |
CC1=C(N=NS1)C1=CCN(O)C1=N | Cc1snnc1C1=CCN(O)C1=N | false | CC1CCC(C2CCCC2C)C1C | N=C1NCC=C1c1csnn1 | 196.235 | 48.8422 | 0.91199 | 5 | 2 | 21 | 73.1 |
OCC1=CC(=O)N2SC(=O)N=C2C1 | O=C1C=C(CO)Cc2nc(=O)sn21 | false | CCC1CC(C)C2CC(C)CC2C1 | O=C1C=CCc2nc(=O)sn21 | 198.203 | 45.8733 | -0.5802 | 6 | 1 | 19 | 72.19 |
CN(C)CC1CC(=N)NNS1(=O)=O | CN(C)CC1CC(=N)NNS1(=O)=O | true | CC(C)CC1CC(C)CCC1(C)C | N=C1CCS(=O)(=O)NN1 | 206.271 | 49.8769 | -1.27843 | 4 | 3 | 27 | 85.29 |
CC1N2CS(=O)(=O)NC(=C)C12CN | C=C1NS(=O)(=O)CN2C(C)C12CN | false | CCC12C(C)CC(C)(C)CC1C2C | C=C1NS(=O)(=O)CN2CC12 | 203.267 | 49.1489 | -1.2078 | 4 | 2 | 26 | 75.2 |
CN1C(=NC2=C(SC=C12)C#C)C#N | C#Cc1scc2c1nc(C#N)n2C | false | CCC1CC2C(CC)CCC2C1C | c1nc2cscc2[nH]1 | 187.227 | 51.241 | 1.48778 | 4 | 0 | 18 | 41.61 |
NC(=S)NC1CCC2CC1C2C=C | C=CC1C2CCC(NC(N)=S)C1C2 | false | CCC1C2CCC(CC(C)C)C1C2 | C1CC2CC(C1)C2 | 196.319 | 58.2271 | 1.4203 | 1 | 2 | 29 | 38.05 |
CN(C1CN(C=N)C2CC12)C(N)=S | CN(C(N)=S)C1CN(C=N)C2CC21 | false | CCC1CC(C(C)C(C)C)C2CC12 | C1CC2CC2N1 | 198.295 | 55.7211 | -0.15843 | 2 | 2 | 27 | 56.35 |
NC1=C(Cl)C=C(N1)C(CCO)C#N | N#CC(CCO)c1cc(Cl)c(N)[nH]1 | false | CCCC(CC)C1CC(C)C(C)C1 | c1cc[nH]c1 | 199.641 | 50.2719 | 1.23988 | 3 | 3 | 23 | 85.83 |
CC1=C(O)N2CC=COCC2=C1Cl | Cc1c(Cl)c2n(c1O)CC=COC2 | false | CC1C(C)C2CCCCCC2C1C | C1=COCc2cccn2C1 | 199.637 | 49.7728 | 2.19942 | 3 | 1 | 23 | 34.39 |
CCN(O)C(=S)N1C=C(C=O)C=N1 | CCN(O)C(=S)n1cc(C=O)cn1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1cn[nH]c1 | 199.235 | 49.777 | 0.5397 | 5 | 1 | 22 | 58.36 |
CN=CN1C=C(OC1=C)S(O)(=O)=O | C=C1OC(S(=O)(=O)O)=CN1C=NC | false | CCCC1CC(C(C)(C)C)CC1C | C=C1NC=CO1 | 204.207 | 46.1116 | 0.1346 | 4 | 1 | 21 | 79.2 |
CCNN1OC(C=C(Cl)C1=N)=NC | CCNn1oc(=NC)cc(Cl)c1=N | false | CCCC1CC(CC)CC(C)C1C | N=c1ccc(=N)o[nH]1 | 202.645 | 48.9514 | 0.30787 | 5 | 2 | 24 | 66.31 |
CC(=NNC(N)=S)C1NCCC1=O | CC(=NNC(N)=S)C1NCCC1=O | true | CC(C)CCC(C)C1CCCC1C | O=C1CCNC1 | 200.267 | 54.4448 | -0.8735 | 4 | 3 | 25 | 79.51 |
CNN(C)S(=O)(=O)C#CCC=NO | CNN(C)S(=O)(=O)C#CCC=NO | true | CCCCCCC(C)(C)C(C)CC | 205.239 | 48.414 | -0.8066 | 5 | 2 | 24 | 82 | |
O=CCC1=NN(C=N1)C1=CSC=N1 | O=CCc1ncn(-c2cscn2)n1 | false | CCCC1CCC(C2CCCC2)C1 | c1ncn(-c2cscn2)n1 | 194.219 | 46.799 | 0.4652 | 6 | 0 | 19 | 60.67 |
CC1CC(O)C(CO)=CN1C(N)=S | CC1CC(O)C(CO)=CN1C(N)=S | true | CCC1CC(C(C)C)C(C)CC1C | C1=CNCCC1 | 202.279 | 53.879 | -0.4387 | 3 | 3 | 27 | 69.72 |
CC1(C)C(CC2=C1SC=C2)=CCO | CC1(C)C(=CCO)Cc2ccsc21 | false | CCCC1CC2CCCC2C1(C)C | C=C1Cc2ccsc2C1 | 194.299 | 56.2178 | 2.5005 | 2 | 1 | 27 | 20.23 |
CC1=C(O)SC(=C1)C(=C)CCCO | C=C(CCCO)c1cc(C)c(O)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1ccsc1 | 198.287 | 56.0746 | 2.54782 | 3 | 2 | 27 | 40.46 |
NCC(=C)C1COCS(=O)(=O)NN1 | C=C(CN)C1COCS(=O)(=O)NN1 | false | CCC(C)C1CCCC(C)(C)CC1 | O=S1(=O)COCCNN1 | 207.255 | 47.9926 | -1.7184 | 5 | 3 | 26 | 93.45 |
N=C1NCC2NC3C(CS2(=O)=O)C13 | N=C1NCC2NC3C(CS2(=O)=O)C13 | true | CC1CCC2CC3C(CC2(C)C)C13 | N=C1NCC2NC3C(CS2(=O)=O)C13 | 201.251 | 47.2079 | -1.47443 | 4 | 3 | 24 | 82.05 |
CNC1=CC(Cl)=CC(=NC=N)N1O | CNc1cc(Cl)cc(=NC=N)n1O | false | CCCC1CC(C)CC(CC)C1C | N=c1cccc[nH]1 | 200.629 | 50.5199 | 0.92827 | 4 | 3 | 22 | 73.4 |
CC1C(CC1(C)C1=CSN=C1)C#N | CC1C(C#N)CC1(C)c1cnsc1 | false | CCC1CC(C)(C2CCCC2)C1C | c1nscc1C1CCC1 | 192.287 | 52.35 | 2.58038 | 3 | 0 | 25 | 36.68 |
C#CC1=NSC(=N1)C12CC1N=CN2 | C#Cc1nsc(C23CC2N=CN3)n1 | false | CCC1CCC(C23CCCC2C3)C1 | C1=NC2CC2(c2ncns2)N1 | 190.231 | 49.5547 | 0.1185 | 5 | 1 | 19 | 50.17 |
CNC1=C(CC(C)N)SC(C)=C1N | CNc1c(CC(C)N)sc(C)c1N | false | CCC1C(CC(C)C)CC(C)C1C | c1ccsc1 | 199.323 | 60.3685 | 1.57012 | 4 | 3 | 30 | 64.07 |
CC1=C(N=C2C=CC=N2)C(N)=CS1 | Cc1scc(N)c1N=C1C=CC=N1 | false | CC1CCC(C)C1CC1CCCC1 | C1=CC(=Nc2ccsc2)N=C1 | 191.259 | 58.1954 | 2.30932 | 3 | 1 | 22 | 50.74 |
ONC(=S)NCC(CC#C)C1CN1 | C#CCC(CNC(=S)NO)C1CN1 | false | CCCC(CCC(C)CC)C1CC1 | C1CN1 | 199.279 | 54.2536 | -0.549 | 3 | 4 | 26 | 66.23 |
CC1=COS(=O)(=O)C2(N)COCC12 | CC1=COS(=O)(=O)C2(N)COCC12 | true | CC1CCC(C)(C)C2(C)CCCC12 | O=S1(=O)OC=CC2COCC21 | 205.235 | 44.9892 | -0.4484 | 5 | 1 | 24 | 78.62 |
CC1=CC2=C(SC(NC=O)=N2)C1O | CC1=Cc2nc(NC=O)sc2C1O | false | CCCC1CC2CC(C)C(C)C2C1 | C1=Cc2ncsc2C1 | 196.231 | 50.4115 | 1.1617 | 4 | 2 | 21 | 62.22 |
CC1ON=CC(=O)CC2=CC1=NS2 | CC1ON=CC(=O)Cc2cc1ns2 | false | CC1CCCC(C)C2CCC(C1)C2 | O=C1C=NOCc2cc(sn2)C1 | 196.231 | 48.817 | 1.3317 | 5 | 0 | 21 | 51.55 |
CC(C=O)(C=O)C1=CCOS1(=O)=O | CC(C=O)(C=O)C1=CCOS1(=O)=O | true | CCC(C)(CC)C1CCCC1(C)C | O=S1(=O)C=CCO1 | 204.203 | 43.1898 | -0.3656 | 5 | 0 | 21 | 77.51 |
CC1=C(NC=O)C=C(S1)N(O)C=O | Cc1sc(N(O)C=O)cc1NC=O | false | CCCC1CC(C(C)CC)CC1C | c1ccsc1 | 200.219 | 49.0722 | 0.97682 | 4 | 2 | 21 | 69.64 |
CCCCNC(=S)N1C=CCC=N1 | CCCCNC(=S)N1C=CCC=N1 | true | CCCCCC(C)C1CCCCC1 | C1=CNN=CC1 | 197.307 | 59.5967 | 1.8662 | 2 | 1 | 28 | 27.63 |
CC1=C2SC(OCC=O)=NN2N=C1 | Cc1cnn2nc(OCC=O)sc12 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2scnn2n1 | 197.219 | 47.16 | 0.67692 | 6 | 0 | 20 | 56.49 |
CCC1ON=C2SNC(C3CO3)=C12 | CCC1ON=C2SNC(C3CO3)=C21 | false | CCC1CCC2CCC(C3CC3)C12 | C1ON=C2SNC(C3CO3)=C12 | 198.247 | 50.0917 | 1.013 | 5 | 1 | 23 | 46.15 |
CC1=CC(Cl)=CN2CC(CO)N=C12 | CC1=CC(Cl)=CN2CC(CO)N=C12 | true | CCC1CC2CC(C)CC(C)C2C1 | C1=CC2=NCCN2C=C1 | 198.653 | 52.7078 | 1.1015 | 3 | 1 | 24 | 35.83 |
OC12CC(C1)S(=O)(=O)CC(=O)C=C2 | O=C1C=CC2(O)CC(C2)S(=O)(=O)C1 | false | CC1CCC2(C)CC(C2)C(C)(C)C1 | O=C1C=CC2CC(C2)S(=O)(=O)C1 | 202.231 | 45.9056 | -0.5664 | 4 | 1 | 23 | 71.44 |
CC#CC(O)C(CO)C1=NC=CS1 | CC#CC(O)C(CO)c1nccs1 | false | CCCC(C)C(CC)C1CCCC1 | c1cscn1 | 197.259 | 51.3976 | 0.6032 | 4 | 2 | 24 | 53.35 |
C(C=CC1=NC=NS1)C1=NSC=C1 | C(=Cc1ncns1)Cc1ccsn1 | false | C1CCC(CCCC2CCCC2)C1 | C(=Cc1ncns1)Cc1ccsn1 | 209.299 | 54.761 | 2.2505 | 5 | 0 | 20 | 38.67 |
C=CC1NC1C(=C)C1=CC(=N)SN1 | C=CC1NC1C(=C)c1cc(=N)s[nH]1 | false | CCC1CC1C(C)C1CCC(C)C1 | C=C(c1cc(=N)s[nH]1)C1CN1 | 193.275 | 54.4671 | 1.09527 | 3 | 3 | 24 | 61.58 |
C#CC12CC3=C(N=NS3)N1CC=C2 | C#CC12C=CCN1c1nnsc1C2 | false | CCC12CCCC1C1CCCC1C2 | C1=CC2Cc3snnc3N2C1 | 189.243 | 51.663 | 0.8424 | 4 | 0 | 20 | 29.02 |
CCC12OS(=O)(=O)NC3CCC1C23 | CCC12OS(=O)(=O)NC3CCC1C32 | false | CCC12CC(C)(C)CC3CCC1C32 | O=S1(=O)NC2CCC3C(O1)C23 | 203.263 | 46.1645 | 0.4082 | 3 | 1 | 26 | 55.4 |
CC1=CN=C(S1)C(C)(O)C1CNC1 | Cc1cnc(C(C)(O)C2CNC2)s1 | false | CC1CCC(C(C)(C)C2CCC2)C1 | c1csc(CC2CNC2)n1 | 198.291 | 52.7815 | 0.87842 | 4 | 2 | 27 | 45.15 |
CC1=CC=C(N2C=CC(Cl)=C2)C1=C | C=C1C(C)=CC=C1n1ccc(Cl)c1 | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1C=CC=C1n1cccc1 | 191.661 | 56.612 | 3.4985 | 1 | 0 | 23 | 4.93 |
NN=C(CNC1=CC(=O)SN1)C#C | C#CC(CNc1cc(=O)s[nH]1)=NN | false | CCC(CC)CCC1CCC(C)C1 | O=c1cc[nH]s1 | 196.235 | 53.8848 | -0.2038 | 5 | 3 | 21 | 83.27 |
CC1CNS(=O)(=O)C=C(C)C(=O)C1 | CC1=CS(=O)(=O)NCC(C)CC1=O | false | CC1CCC(C)(C)CC(C)C(C)C1 | O=C1C=CS(=O)(=O)NCCC1 | 203.263 | 49.4675 | 0.4185 | 3 | 1 | 26 | 63.24 |
CC(CN1CCN(C)C1=S)C(N)=O | CC(CN1CCN(C)C1=S)C(N)=O | true | CC(C)C(C)CC1CCC(C)C1C | S=C1NCCN1 | 201.295 | 55.1594 | -0.3599 | 2 | 1 | 28 | 49.57 |
CON1C=NC(CN(C)C1=S)C#N | CON1C=NC(C#N)CN(C)C1=S | false | CCC1CCC(CC)C(C)C(C)C1 | S=C1NC=NCCN1 | 198.251 | 51.969 | 0.00058 | 4 | 0 | 23 | 51.86 |
O=C1C=NN2C1=NCC1=C2N=CS1 | O=C1C=NN2C1=NCc1scnc12 | false | CC1CCC2C1CCC1CCCC12 | O=C1C=NN2C1=NCc1scnc12 | 192.203 | 49.231 | 0.4301 | 6 | 0 | 17 | 57.92 |
CC(N)C1=CC2=C(CC=C2CN)S1 | CC(N)c1cc2c(s1)CC=C2CN | false | CCC1CCC2CC(C(C)C)CC12 | C1=Cc2ccsc2C1 | 194.303 | 57.6568 | 1.666 | 3 | 2 | 27 | 52.04 |
CC(C)C(COS(C)(=O)=O)CC=O | CC(C)C(CC=O)COS(C)(=O)=O | false | CCCC(CCC(C)(C)C)C(C)C | 208.279 | 49.8048 | 0.8238 | 4 | 0 | 29 | 60.44 | |
CC1C=C(C(O)C=O)C2=C1SN=C2 | CC1C=C(C(O)C=O)c2cnsc21 | false | CCC(C)C1CC(C)C2CCCC21 | C1=Cc2cnsc2C1 | 195.243 | 50.5768 | 1.2034 | 4 | 1 | 22 | 50.19 |
CC12CC=CC3COC1C2S3(=O)=O | CC12CC=CC3COC1C2S3(=O)=O | true | CC1(C)C2CCCC3(C)C(CC2)C13 | O=S1(=O)C2C=CCC3C(OC2)C31 | 200.259 | 48.0998 | 0.517 | 3 | 0 | 25 | 43.37 |
ClC1=C(NC2CNCC=C2)SC=C1 | Clc1ccsc1NC1C=CCNC1 | false | CC1CCCC1CC1CCCCC1 | C1=CC(Nc2cccs2)CNC1 | 214.721 | 58.7494 | 2.3414 | 3 | 2 | 24 | 24.06 |
OC1=CN=C(CCC2=CCCO2)S1 | Oc1cnc(CCC2=CCCO2)s1 | false | CC1CCC(CCC2CCCC2)C1 | C1=C(CCc2nccs2)OCC1 | 197.259 | 50.7518 | 2.0855 | 4 | 1 | 24 | 42.35 |
NS(=O)(=O)C1=CNN=CN1CC=C | C=CCN1C=NNC=C1S(N)(=O)=O | false | CCCC1CCCCC1C(C)(C)C | C1=CNN=CN1 | 202.239 | 49.7209 | -0.8917 | 5 | 2 | 23 | 87.79 |
CC1CCC2OCC12C1=CN=NS1 | CC1CCC2OCC12c1cnns1 | false | CC1CCC2CCC12C1CCCC1 | c1nnsc1C12CCCC1OC2 | 196.275 | 49.725 | 1.6046 | 4 | 0 | 25 | 35.01 |
CC1=CC2NC3=C(SN=N3)C2CC1 | CC1=CC2Nc3nnsc3C2CC1 | false | CC1CCC2C(C1)CC1CCCC12 | C1=CC2Nc3nnsc3C2CC1 | 193.275 | 53.0517 | 2.1559 | 4 | 1 | 24 | 37.81 |
CN1CC2C1C1=C(C=NS1)S2(=O)=O | CN1CC2C1c1sncc1S2(=O)=O | false | CC1CC2C1C1CCCC1C2(C)C | O=S1(=O)c2cnsc2C2NCC21 | 216.287 | 48.4588 | 0.2855 | 5 | 0 | 21 | 50.27 |
CN1C(CC1(C)C)C1=CC(N)=CS1 | CN1C(c2cc(N)cs2)CC1(C)C | false | CC1CCC(C2CC(C)(C)C2C)C1 | c1csc(C2CCN2)c1 | 196.319 | 57.9314 | 2.4855 | 3 | 1 | 29 | 29.26 |
OC1=CSC=C1C1CC2OC2C1=O | O=C1C(c2cscc2O)CC2OC12 | false | CC1CCCC1C1CC2CC2C1C | O=C1C(c2ccsc2)CC2OC12 | 196.227 | 47.0098 | 1.2775 | 4 | 1 | 21 | 49.83 |
CC1=C(C=CO1)C1=CSC=C1C#N | Cc1occc1-c1cscc1C#N | false | CCC1CCCC1C1CCCC1C | c1cc(-c2ccsc2)co1 | 189.239 | 51.473 | 3.1882 | 3 | 0 | 20 | 36.93 |
CCC(=O)C1(C)NCC2=C1SC=N2 | CCC(=O)C1(C)NCc2ncsc21 | false | CCC(C)C1(C)CCC2CCCC21 | c1nc2c(s1)CNC2 | 196.275 | 51.6037 | 1.4406 | 4 | 1 | 25 | 41.99 |
COC1=C2N=NC(N)=C(Cl)C2=CN1 | COc1[nH]cc2c(Cl)c(N)nnc12 | false | CCC1CCC2C(C)C(C)CCC12 | c1cc2c[nH]cc2nn1 | 198.613 | 49.8631 | 1.2021 | 4 | 2 | 20 | 76.82 |
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