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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC1=C(C=C)C=CC2=C1C=NS2 | C=Cc1ccc2sncc2c1OC | false | CCC1CCC2CCCC2C1CC | c1ccc2sncc2c1 | 191.255 | 56.263 | 2.9479 | 3 | 0 | 22 | 22.12 |
CC1C2C3NN(C=C3CN12)C(N)=S | CC1C2C3NN(C(N)=S)C=C3CN12 | false | CC(C)C1CC2CC3C(C)C3C2C1 | C1=C2CN3CC3C2NN1 | 196.279 | 53.5871 | -0.611 | 3 | 2 | 25 | 44.3 |
OCC#CC1C(O)C(C#N)S1(=O)=O | N#CC1C(O)C(C#CCO)S1(=O)=O | false | CCCCC1C(C)C(CC)C1(C)C | O=S1(=O)CCC1 | 201.203 | 42.9774 | -1.96782 | 5 | 2 | 20 | 98.39 |
CC(N(N1CC1)C(N)=S)C1(C)CO1 | CC(N(C(N)=S)N1CC1)C1(C)CO1 | false | CC(C)C(C1CC1)C(C)C1(C)CC1 | C(NN1CC1)C1CO1 | 201.295 | 54.0164 | -0.06 | 3 | 1 | 28 | 44.8 |
C=CC(NC1=C(SN=C1)C#C)C#N | C#Cc1sncc1NC(C#N)C=C | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 189.243 | 53.2697 | 1.61448 | 4 | 1 | 20 | 48.71 |
CNC1=NSC2=C1C(C)C(C)OC2 | CNc1nsc2c1C(C)C(C)OC2 | false | CCC1CCC2CCC(C)C(C)C12 | c1nsc2c1CCOC2 | 198.291 | 54.3267 | 2.207 | 4 | 1 | 27 | 34.15 |
CC#CS(=O)(=O)N1CC(N)C(=O)N1 | CC#CS(=O)(=O)N1CC(N)C(=O)N1 | true | CCCC(C)(C)C1CC(C)C(C)C1 | O=C1CCNN1 | 203.223 | 45.1939 | -2.0289 | 4 | 2 | 22 | 92.5 |
COC(=C)CCS(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)CCC(=C)OC | false | CCC(C)CCC(C)(C)C(C)CC | 206.263 | 50.7566 | 0.4558 | 4 | 1 | 27 | 63.6 | |
CCN1C(C)=CC(N)CNS1(=O)=O | CCN1C(C)=CC(N)CNS1(=O)=O | true | CCC1C(C)CC(C)CCC1(C)C | O=S1(=O)NC=CCCN1 | 205.283 | 51.0349 | -0.6126 | 3 | 2 | 28 | 75.43 |
NC(=N)CC(O)C1=C(O)C(N)=CS1 | N=C(N)CC(O)c1scc(N)c1O | false | CC(C)CC(C)C1CCC(C)C1C | c1ccsc1 | 201.251 | 51.8871 | 0.39537 | 5 | 5 | 24 | 116.35 |
CN1OCCC2=C(NC1=O)SC=N2 | CN1OCCc2ncsc2NC1=O | false | CC1CCCC2CCCC2CC1C | O=C1NOCCc2ncsc2N1 | 199.235 | 48.5517 | 1.0945 | 4 | 1 | 22 | 54.46 |
CCS(=O)(=O)CC1CC1S(N)(=O)=O | CCS(=O)(=O)CC1CC1S(N)(=O)=O | true | CCC(C)(C)CC1CC1C(C)(C)C | C1CC1 | 227.307 | 49.33 | -0.9019 | 4 | 1 | 26 | 94.3 |
C=CC(=C)CS(=O)(=O)N1C=CC=C1 | C=CC(=C)CS(=O)(=O)n1cccc1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1cc[nH]c1 | 197.259 | 52.9538 | 1.4082 | 3 | 0 | 24 | 39.07 |
CN(C)CC=NN=C1SC=C(C)S1 | Cc1csc(=NN=CCN(C)C)s1 | false | CC(C)CCCCC1CCC(C)C1 | N=c1sccs1 | 215.347 | 59.542 | 1.56612 | 5 | 0 | 26 | 27.96 |
NC1C2C3C(CCN23)CNS1(=O)=O | NC1C2C3C(CCN32)CNS1(=O)=O | false | CC1C2C3CCC(CCC1(C)C)C32 | O=S1(=O)CC2C3C(CCN23)CN1 | 203.267 | 47.2869 | -1.7231 | 4 | 2 | 26 | 75.2 |
CC(=NN)C1=C(N)N2C=CSC2=C1 | CC(=NN)c1cc2sccn2c1N | false | CCC(C)C1CC2CCCC2C1C | c1cc2sccn2c1 | 194.263 | 56.0848 | 1.2657 | 5 | 2 | 23 | 68.81 |
CC1C2CCC(NNS2(=O)=O)C1=O | CC1C(=O)C2CCC1S(=O)(=O)NN2 | false | CC1C2CCC(C1C)C(C)(C)CC2 | O=C1CC2CCC1NNS2(=O)=O | 204.251 | 46.1722 | -0.8398 | 4 | 2 | 25 | 75.27 |
CNCCC1CCC1ONC(N)=S | CNCCC1CCC1ONC(N)=S | true | CCCCC1CCC1CCC(C)C | C1CCC1 | 203.311 | 56.0618 | 0.1393 | 3 | 3 | 30 | 59.31 |
NC(=S)NC1CCC(=C)CC2NC12 | C=C1CCC(NC(N)=S)C2NC2C1 | false | CC(C)CC1CCC(C)CC2CC12 | C=C1CCCC2NC2C1 | 197.307 | 57.4118 | 0.2687 | 2 | 3 | 28 | 59.99 |
NC1CC(=C)C2=CSC(=N)N2C1=N | C=C1CC(N)C(=N)n2c1csc2=N | false | CC1CC(C)C2CCC(C)C2C1C | C=C1CCC(=N)n2c1csc2=N | 194.263 | 52.9148 | 0.59864 | 5 | 3 | 23 | 78.65 |
CNC1CCOC1(C)C1=CSC=C1 | CNC1CCOC1(C)c1ccsc1 | false | CCC1CCCC1(C)C1CCCC1 | c1cc(C2CCCO2)cs1 | 197.303 | 55.0877 | 1.9716 | 3 | 1 | 28 | 21.26 |
O=S1(=O)CC(OCCC11CO1)C#N | N#CC1CS(=O)(=O)C2(CCO1)CO2 | false | CCC1CCCC2(CC2)C(C)(C)C1 | O=S1(=O)CCOCCC12CO2 | 203.219 | 42.4398 | -0.55982 | 5 | 0 | 22 | 79.69 |
CC=CC1=NSC(CC(C)=C)=C1N | C=C(C)Cc1snc(C=CC)c1N | false | CCCC1CCC(CC(C)C)C1C | c1cnsc1 | 194.303 | 59.7524 | 2.877 | 3 | 1 | 27 | 38.91 |
CC1CNNC(=S)NOCCC1N | CC1CNNC(=S)NOCCC1N | true | CC1CCCCC(C)C(C)CCC1 | S=C1NNCCCCCON1 | 204.299 | 54.5805 | -0.7462 | 4 | 4 | 29 | 71.34 |
CN1OC2CC2(C=C)N(C=N)C1=S | C=CC12CC1ON(C)C(=S)N2C=N | false | CCC1C(C)C(C)CC2CC21CC | S=C1NOC2CC2N1 | 197.263 | 53.4017 | 0.75447 | 3 | 1 | 24 | 39.56 |
CC#CCC1=CC2=NCCNN2S1 | CC#CCC1=CC2=NCCNN2S1 | true | CCCCC1CC2CCCCC2C1 | C1=CC2=NCCNN2S1 | 193.275 | 55.8847 | 1.1642 | 4 | 1 | 24 | 27.63 |
N=CN1CCC1CC1=CNC(=O)S1 | N=CN1CCC1Cc1c[nH]c(=O)s1 | false | CCC1CCC1CC1CCC(C)C1 | O=c1[nH]cc(CC2CCN2)s1 | 197.263 | 52.5384 | 0.66027 | 3 | 2 | 24 | 59.95 |
CC(=C)N1C=C(Cl)C(ONC=N)=N1 | C=C(C)n1cc(Cl)c(ONC=N)n1 | false | CCCCC1CC(C(C)C)CC1C | c1cn[nH]c1 | 200.629 | 50.7884 | 1.51757 | 4 | 2 | 22 | 62.93 |
CC1C2C=CC1C2C1=C(O)SC=N1 | CC1C2C=CC1C2c1ncsc1O | false | CC1CCCC1C1C2CCC1C2C | C1=CC2CC1C2c1cscn1 | 193.271 | 51.8038 | 2.3842 | 3 | 1 | 24 | 33.12 |
CC(O)(C#N)C12CCS(=O)(=O)C1O2 | CC(O)(C#N)C12CCS(=O)(=O)C1O2 | true | CCC(C)(C)C12CCC(C)(C)C1C2 | O=S1(=O)CCC2OC21 | 203.219 | 42.2446 | -0.82542 | 5 | 1 | 22 | 90.69 |
CC1=CN=C(CC#CC=NN=C)S1 | C=NN=CC#CCc1ncc(C)s1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 191.259 | 56.372 | 1.68382 | 4 | 0 | 22 | 37.61 |
CC1OC2=C(CC(C)=C1)C(=O)SN2 | CC1=CC(C)Oc2[nH]sc(=O)c2C1 | false | CC1CC(C)CC2C(C)CCC2C1 | O=c1s[nH]c2c1CC=CCO2 | 197.259 | 52.4907 | 1.7061 | 3 | 1 | 24 | 42.09 |
NC1=C(O)OC(C#CCC=O)=C1Cl | Nc1c(O)oc(C#CCC=O)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1ccoc1 | 199.593 | 47.3542 | 1.1613 | 4 | 2 | 19 | 76.46 |
CCCS(=O)(=O)CC1=NOC(C)O1 | CCCS(=O)(=O)CC1=NOC(C)O1 | true | CCCC(C)(C)CC1CCC(C)C1 | C1=NOCO1 | 207.251 | 48.0118 | 0.5175 | 5 | 0 | 26 | 64.96 |
CC1(O)CC2=C(C=CS2)C2COC12 | CC1(O)Cc2sccc2C2COC21 | false | CC1(C)CC2CCCC2C2CCC21 | c1cc2c(s1)CCC1OCC21 | 196.271 | 51.1278 | 1.5376 | 3 | 1 | 25 | 29.46 |
OC12CC(C=C)C(C1)C1=C2SC=C1 | C=CC1CC2(O)CC1c1ccsc12 | false | CCC1CC2(C)CC1C1CCCC12 | c1cc2c(s1)C1CCC2C1 | 192.283 | 53.8778 | 2.6289 | 2 | 1 | 25 | 20.23 |
C1C2C=CCCC3=CNSC3=NN12 | C1=CC2CN2N=C2SNC=C2CC1 | false | C1CCC2CC2CC2CCCC2C1 | C1=CC2CN2N=C2SNC=C2CC1 | 193.275 | 55.1127 | 1.4694 | 4 | 1 | 24 | 27.4 |
CCC(=O)N(N)C=CCS(N)(=O)=O | CCC(=O)N(N)C=CCS(N)(=O)=O | true | CCC(C)C(C)CCCC(C)(C)C | 207.255 | 48.4386 | -1.0991 | 4 | 2 | 26 | 106.49 | |
CN1CC(OC1=N)C1=CN=C(C)S1 | Cc1ncc(C2CN(C)C(=N)O2)s1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | N=C1NCC(c2cncs2)O1 | 197.263 | 51.0337 | 1.38939 | 4 | 1 | 24 | 49.21 |
O=CC1=C(SN=C1CC#C)N1CC1 | C#CCc1nsc(N2CC2)c1C=O | false | CCCC1CCC(C2CC2)C1CC | c1cc(N2CC2)sn1 | 192.243 | 52.2515 | 0.9513 | 4 | 0 | 21 | 32.97 |
CC1=C(N)SC(S1)=NN(C=C)C=O | C=CN(C=O)N=c1sc(C)c(N)s1 | false | CCC(CC)CC1CC(C)C(C)C1 | N=c1sccs1 | 215.303 | 55.0084 | 1.11782 | 5 | 1 | 22 | 58.69 |
NN1C2CC(CO)(C3CC23)S1(=O)=O | NN1C2CC(CO)(C3CC23)S1(=O)=O | true | CCC12CC(C3CC31)C(C)C2(C)C | O=S1(=O)NC2CC1C1CC21 | 204.251 | 44.765 | -1.355 | 4 | 2 | 25 | 83.63 |
CC1(C)C(CC#N)C1ONC(N)=S | CC1(C)C(CC#N)C1ONC(N)=S | true | CCCC1C(CCC(C)C)C1(C)C | C1CC1 | 199.279 | 52.2951 | 0.68948 | 3 | 2 | 26 | 71.07 |
CC1=NC(=N)SN1CC=CC1CN1 | Cc1nc(=N)sn1CC=CC1CN1 | false | CC1CC(C)C(CCCC2CC2)C1 | N=c1ncn(CC=CC2CN2)s1 | 196.279 | 51.6264 | 0.26049 | 5 | 2 | 25 | 63.61 |
CC(N)C1ON(C)S(=O)(=O)NC1C | CC(N)C1ON(C)S(=O)(=O)NC1C | true | CC(C)C1CC(C)C(C)(C)CC1C | O=S1(=O)NCCON1 | 209.271 | 47.8029 | -1.1979 | 4 | 2 | 28 | 84.66 |
CC1(C)C2C3CC3C1C1=C2SN=N1 | CC1(C)C2c3nnsc3C1C1CC12 | false | CC1(C)C2C3CCCC3C1C1CC12 | C1C2c3nnsc3C1C1CC21 | 192.287 | 50.769 | 2.3948 | 3 | 0 | 25 | 25.78 |
N#CC(C#N)N1CCC2=NSN=C12 | N#CC(C#N)N1CCc2nsnc21 | false | CCC(CC)C1CCC2CCCC21 | C1Cc2nsnc2N1 | 191.219 | 45.973 | 0.31636 | 6 | 0 | 18 | 76.6 |
CC1(ON=CC2=C1SC(=N)N2)C=C | C=CC1(C)ON=Cc2[nH]c(=N)sc21 | false | CCC1(C)CCCC2CC(C)CC21 | N=c1[nH]c2c(s1)CON=C2 | 195.247 | 50.7524 | 1.32097 | 4 | 2 | 22 | 61.23 |
CC1CNC2=CSC(OC=C1)=C2O | CC1C=COc2scc(c2O)NC1 | false | CC1CCCC2CCC(CC1)C2C | C1=COc2cc(cs2)NCC1 | 197.259 | 53.4055 | 2.4078 | 4 | 2 | 24 | 41.49 |
CC(C)(C#C)C1ONC(=S)NC1=O | C#CC(C)(C)C1ONC(=S)NC1=O | false | CCC(C)(C)C1CCC(C)CC1C | O=C1CONC(=S)N1 | 198.247 | 51.3634 | -0.0497 | 3 | 2 | 23 | 50.36 |
CC1CCNN=COS(=O)(=O)CC1 | CC1CCNN=COS(=O)(=O)CC1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)CCCCCNN=CO1 | 206.267 | 49.7645 | 0.2956 | 5 | 1 | 27 | 67.76 |
C=CC12CNN=C1S(=O)(=O)C=NN2 | C=CC12CNN=C1S(=O)(=O)C=NN2 | true | CCC12CCCC1C(C)(C)CCC2 | O=S1(=O)C=NNC2CNN=C21 | 200.223 | 48.9132 | -1.2108 | 6 | 2 | 21 | 82.92 |
CC12CCS(=O)(=O)N1C1CC2C1O | CC12CCS(=O)(=O)N1C1CC2C1O | true | CC1C2CC1C1(C)CCC(C)(C)C21 | O=S1(=O)CCC2C3CC(C3)N21 | 203.263 | 46.5496 | -0.4564 | 3 | 1 | 26 | 57.61 |
CC1=CSN=C1C(O)(CO)C=NN | Cc1csnc1C(O)(C=NN)CO | false | CCCC(C)(CC)C1CCCC1C | c1cnsc1 | 201.251 | 50.513 | -0.42408 | 6 | 3 | 24 | 91.73 |
CC1=C2NN3N=NC=C3C2=C(C)S1 | Cc1sc(C)c2c1[nH]n1nncc21 | false | CC1CC(C)C2C1CC1CCCC12 | c1scc2c1[nH]n1nncc21 | 192.247 | 52.1947 | 1.88894 | 4 | 1 | 21 | 45.98 |
CCNS(=O)(=O)C1=CN=C(O1)C=O | CCNS(=O)(=O)c1cnc(C=O)o1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cocn1 | 204.207 | 42.753 | -0.2147 | 5 | 1 | 21 | 89.27 |
NCC(N)CN1CC2CCN2C1=S | NCC(N)CN1CC2CCN2C1=S | true | CCC(C)CC1CC2CCC2C1C | S=C1NCC2CCN12 | 200.311 | 56.3118 | -1.0528 | 3 | 2 | 29 | 58.52 |
N#CC1=C2CCOC2C2=CSC=C12 | N#CC1=C2CCOC2c2cscc21 | false | CCC1C2CCCC2C2CCCC12 | C1=C2CCOC2c2cscc21 | 189.239 | 50.162 | 2.50028 | 3 | 0 | 20 | 33.02 |
CCON(C)C(=S)NC(=O)C(C)C | CCON(C)C(=S)NC(=O)C(C)C | true | CCCC(C)C(C)CC(C)C(C)C | 204.295 | 54.9677 | 0.9268 | 3 | 1 | 29 | 41.57 | |
CC=C1CCCC2=CSC(O)=C2O1 | CC=C1CCCc2csc(O)c2O1 | false | CCC1CCCC2CCC(C)C2C1 | C=C1CCCc2cscc2O1 | 196.271 | 53.3068 | 3.0726 | 3 | 1 | 25 | 29.46 |
NC1C=C(C2=CCOC12)S(O)(=O)=O | NC1C=C(S(=O)(=O)O)C2=CCOC21 | false | CC1CC(C(C)(C)C)C2CCCC12 | C1=CC2=CCOC2C1 | 203.219 | 45.43 | -0.5758 | 4 | 2 | 22 | 89.62 |
CC(CC=CS(=O)(=O)ON=C)=NN | C=NOS(=O)(=O)C=CCC(C)=NN | false | CCCC(C)(C)CCCC(C)CC | 205.239 | 50.6072 | 0.1868 | 6 | 1 | 24 | 94.11 | |
COC1=C(Cl)C2=C(O1)C(=C)CCC2 | C=C1CCCc2c1oc(OC)c2Cl | false | CCC1CC2C(C)CCCC2C1C | C=C1CCCc2ccoc21 | 198.649 | 52.242 | 3.2911 | 2 | 0 | 24 | 22.37 |
CC1=CC=COC2=NSN(O1)C2=O | CC1=CC=COc2nsn(c2=O)O1 | false | CC1CCCCC2CCC(C1)C2C | O=c1c2nsn1OC=CC=CO2 | 198.203 | 46.479 | 0.5433 | 6 | 0 | 19 | 53.35 |
O=COC12CC1S(=O)(=O)NCCC2 | O=COC12CCCNS(=O)(=O)C1C2 | false | CCCC12CCCCC(C)(C)C1C2 | O=S1(=O)NCCCC2CC21 | 205.235 | 44.4415 | -0.6163 | 4 | 1 | 24 | 72.47 |
O=C1SN2NCC3(CC3C2=N1)C#N | N#CC12CNn3sc(=O)nc3C1C2 | false | CCC12CCC3CC(C)CC3C1C2 | O=c1nc2n(s1)NCC1CC21 | 194.219 | 46.0057 | -0.14082 | 6 | 1 | 19 | 70.71 |
CCCCCC1=C(CO)C(C)=CS1 | CCCCCc1scc(C)c1CO | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 198.331 | 58.2078 | 3.28152 | 2 | 1 | 31 | 20.23 |
CCC1=CS(=O)(=O)NOC1CCO | CCC1=CS(=O)(=O)NOC1CCO | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)C=CCON1 | 207.251 | 47.0053 | -0.1041 | 4 | 2 | 26 | 75.63 |
CN(NC1CC(C1)C#N)C(=S)NO | CN(NC1CC(C#N)C1)C(=S)NO | false | CCC1CC(CC(C)C(C)CC)C1 | C1CCC1 | 200.267 | 50.5439 | -0.01132 | 4 | 3 | 25 | 71.32 |
OC1CCS(=O)(=O)OC(C=O)C=C1 | O=CC1C=CC(O)CCS(=O)(=O)O1 | false | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)CCCC=CCO1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
NC(=S)NC1=CN=C(CC=C)N=C1 | C=CCc1ncc(NC(N)=S)cn1 | false | CCCC1CCC(CC(C)C)CC1 | c1cncnc1 | 194.263 | 56.3411 | 0.8606 | 3 | 2 | 23 | 63.83 |
CCCN=C(NCC#C)S(C)(=O)=O | C#CCNC(=NCCC)S(C)(=O)=O | false | CCCCC(CCCC)C(C)(C)C | 202.279 | 54.2725 | 0.0198 | 3 | 1 | 27 | 58.53 | |
CC1=NC(O)=CC(Cl)=C1NCCN | Cc1nc(O)cc(Cl)c1NCCN | false | CCCCC1C(C)CC(C)CC1C | c1ccncc1 | 201.657 | 53.1929 | 1.11962 | 4 | 3 | 25 | 71.17 |
CONC(=S)NC1=CN=C(O1)C#C | C#Cc1ncc(NC(=S)NOC)o1 | false | CCCC(C)CC1CCC(CC)C1 | c1cocn1 | 197.219 | 50.8034 | 0.5037 | 4 | 2 | 20 | 59.32 |
CC1(C)NS(=O)(=O)CC1OC(N)=N | CC1(C)NS(=O)(=O)CC1OC(=N)N | false | CC(C)CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 207.255 | 47.7886 | -1.02333 | 4 | 3 | 26 | 105.27 |
C=CC1(CC2=NN=CS2)CC(=O)C1 | C=CC1(Cc2nncs2)CC(=O)C1 | false | CCC1(CC2CCCC2)CC(C)C1 | O=C1CC(Cc2nncs2)C1 | 194.259 | 50.484 | 1.6159 | 4 | 0 | 23 | 42.85 |
C=CC1CCON=C2NC(O1)=NS2 | C=CC1CCON=C2NC(=NS2)O1 | false | CCC1CCCCC2CCC(C1)C2 | C1CON=C2NC(=NS2)OC1 | 199.235 | 51.2357 | 0.8563 | 6 | 1 | 22 | 55.21 |
CC12COC1C1NC(=O)C1S2(=O)=O | CC12COC1C1NC(=O)C1S2(=O)=O | true | CC1CC2C1C(C)(C)C1(C)CCC21 | O=C1NC2C3OCC3S(=O)(=O)C12 | 203.219 | 42.7835 | -1.5607 | 4 | 1 | 22 | 72.47 |
CC#CC(C(C)C)C1=C(Cl)C=CO1 | CC#CC(c1occc1Cl)C(C)C | false | CCCC(C(C)C)C1CCCC1C | c1ccoc1 | 196.677 | 54.747 | 3.6959 | 1 | 0 | 26 | 13.14 |
CC(C)(O)C(=NN)N=C1NC=CS1 | CC(C)(O)C(=NN)N=c1[nH]ccs1 | false | CCC(CC1CCCC1)C(C)(C)C | N=c1[nH]ccs1 | 200.267 | 52.1529 | 0.02 | 4 | 3 | 25 | 86.76 |
CC1(C)CC2NNC(=S)NC2C1N | CC1(C)CC2NNC(=S)NC2C1N | true | CC1CCC2CC(C)(C)C(C)C2C1 | S=C1NNC2CCCC2N1 | 200.311 | 55.9545 | -0.5369 | 3 | 4 | 29 | 62.11 |
CC1=C(Cl)C(O)=C(CCC=NN)O1 | Cc1oc(CCC=NN)c(O)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1ccoc1 | 202.641 | 51.1202 | 1.82412 | 4 | 2 | 24 | 71.75 |
CCN1C(C)CC2=C1SC(CN)=C2 | CCN1c2sc(CN)cc2CC1C | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2c(s1)NCC2 | 196.319 | 58.3964 | 1.9777 | 3 | 1 | 29 | 29.26 |
NN=C1ON2C=CSC2=NC1C#C | C#CC1N=C2SC=CN2OC1=NN | false | CCC1CC2CCCC2CC1CC | N=C1CN=C2SC=CN2O1 | 194.219 | 51.3334 | 0.0816 | 6 | 1 | 19 | 63.21 |
CC1=C(CO)SC(N1)=NCC(N)=N | Cc1[nH]c(=NCC(=N)N)sc1CO | false | CCC1CC(CCC(C)C)CC1C | N=c1[nH]ccs1 | 200.267 | 51.6736 | -0.28641 | 4 | 4 | 25 | 98.25 |
COC(N)=CS(=O)(=O)NC(=N)CO | COC(N)=CS(=O)(=O)NC(=N)CO | true | CCC(C)CC(C)(C)CC(C)CC | 209.227 | 46.1474 | -1.72063 | 6 | 4 | 24 | 125.5 | |
CC(C)CCC1NS(=O)(=O)NC1C | CC(C)CCC1NS(=O)(=O)NC1C | true | CC(C)CCC1CC(C)(C)CC1C | O=S1(=O)NCCN1 | 206.311 | 52.5132 | 0.6173 | 2 | 2 | 31 | 58.2 |
O=S1(=O)C2CC(CCN2)C1CC#C | C#CCC1C2CCNC(C2)S1(=O)=O | false | CCCC1C2CCCC(C2)C1(C)C | O=S1(=O)CC2CCNC1C2 | 199.275 | 50.6725 | 0.1324 | 3 | 1 | 26 | 46.17 |
CC12CC1C(C=NO2)N(N)C(N)=S | CC12CC1C(N(N)C(N)=S)C=NO2 | false | CC(C)C(C)C1CCCC2(C)CC12 | C1=NOC2CC2C1 | 200.267 | 52.6888 | -0.4311 | 4 | 2 | 25 | 76.87 |
NC1CC=C2C1OC1=C2SNC1=O | NC1CC=C2c3s[nH]c(=O)c3OC21 | false | CC1CCC2C1CC1C(C)CCC12 | O=c1[nH]sc2c1OC1CCC=C21 | 196.231 | 49.9251 | 0.3118 | 4 | 2 | 21 | 68.11 |
CC=CS(=O)(=O)CNC(C)C1CN1 | CC=CS(=O)(=O)CNC(C)C1CN1 | true | CCCC(C)(C)CCC(C)C1CC1 | C1CN1 | 204.295 | 52.9892 | -0.1578 | 4 | 2 | 29 | 68.11 |
O=C1ONC2=C1CC1=C(C2)SC=C1 | O=c1o[nH]c2c1Cc1ccsc1C2 | false | CC1CCC2CC3CCCC3CC12 | O=c1o[nH]c2c1Cc1ccsc1C2 | 193.227 | 49.2597 | 1.5244 | 3 | 1 | 20 | 46 |
OC12CC(C1)N(NC(=S)NC2)C=O | O=CN1NC(=S)NCC2(O)CC1C2 | false | CCC1CC(C)CCC2(C)CC1C2 | S=C1NCC2CC(C2)NN1 | 201.251 | 49.6112 | -1.269 | 3 | 3 | 24 | 64.6 |
CC(CCN1C=CSC1=O)C(N)=O | CC(CCn1ccsc1=O)C(N)=O | false | CC(C)C(C)CCC1CCCC1C | O=c1[nH]ccs1 | 200.263 | 51.5544 | 0.4213 | 4 | 1 | 25 | 65.09 |
CC12C3OC(OC1C3CO)S2(=O)=O | CC12C3OC(OC1C3CO)S2(=O)=O | true | CCC1C2CC3CC1C2(C)C3(C)C | O=S1(=O)C2OC3CC(O2)C31 | 206.219 | 41.4346 | -1.1368 | 5 | 1 | 23 | 72.83 |
CCC1OCC2(OC12)S(=O)(=O)C=O | CCC1OCC2(S(=O)(=O)C=O)OC12 | false | CCC1CCC2(C(C)(C)CC)CC12 | C1OCC2OC12 | 206.219 | 43.3053 | -0.5047 | 5 | 0 | 23 | 72.97 |
NC1=C(NC=C1)S(=O)(=O)C1CNC1 | Nc1cc[nH]c1S(=O)(=O)C1CNC1 | false | CC1CCCC1C(C)(C)C1CCC1 | O=S(=O)(c1ccc[nH]1)C1CNC1 | 201.251 | 49.0486 | -0.6576 | 4 | 3 | 24 | 87.98 |
NC1=NC(=NS1)C1(O)C2CCNC12 | Nc1nc(C2(O)C3CCNC32)ns1 | false | CC1CCC(C2(C)C3CCCC32)C1 | c1nc(C2C3CCNC32)ns1 | 198.251 | 48.1159 | -0.7004 | 6 | 3 | 23 | 84.06 |
CC(=CS(=O)(=O)C#N)C1OCC=C1 | CC(=CS(=O)(=O)C#N)C1C=CCO1 | false | CCC(C)(C)CC(C)C1CCCC1 | C1=CCOC1 | 199.231 | 47.1698 | 0.74108 | 4 | 0 | 22 | 67.16 |
NC1CC1C1=NC2=C(N=NS2)C1=C | C=C1C(C2CC2N)=Nc2snnc21 | false | CC1CC1C1CC2CCCC2C1C | C=C1C(C2CC2)=Nc2snnc21 | 192.247 | 52.1204 | 0.9846 | 5 | 1 | 21 | 64.16 |
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