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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=O)C(OC)C1=NSC=C1C | CCC(=O)C(OC)c1nscc1C | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 199.275 | 51.899 | 2.11812 | 4 | 0 | 26 | 39.19 |
CCCOC1=C2COC(=C)C2=NS1 | C=C1OCc2c1nsc2OCCC | false | CCCCC1CCC2C(C)CCC12 | C=C1OCc2csnc21 | 197.259 | 51.723 | 2.4328 | 4 | 0 | 24 | 31.35 |
CC#CC(CNC(N)=S)=C(C)C=C | C=CC(C)=C(C#CC)CNC(N)=S | false | CCCC(CCC(C)C)C(C)CC | 194.303 | 61.1351 | 1.3454 | 1 | 2 | 27 | 38.05 | |
CCN1C2CS(=O)(=O)C1CC(C)=C2 | CCN1C2C=C(C)CC1S(=O)(=O)C2 | false | CCC1C2CC(C)CC1C(C)(C)C2 | O=S1(=O)CC2C=CCC1N2 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.38 |
C=C1COC(NC(=S)N1)=CNC=N | C=C1COC(=CNC=N)NC(=S)N1 | false | CCCCC1CCC(C)CC(C)C1 | C=C1COC(=C)NC(=S)N1 | 198.251 | 53.9638 | -0.01003 | 3 | 4 | 23 | 69.17 |
COC1ON(CC=CC1C)C(N)=S | COC1ON(C(N)=S)CC=CC1C | false | CCC1CC(C(C)C)CCCC1C | C1=CCNOCC1 | 202.279 | 53.6774 | 0.642 | 3 | 1 | 27 | 47.72 |
COC1C2NC1(C#C)S(=O)(=O)C2O | C#CC12NC(C1OC)C(O)S2(=O)=O | false | CCC1C2CC1(CC)C(C)(C)C2C | O=S1(=O)CC2CC1N2 | 203.219 | 44.2113 | -1.9505 | 5 | 2 | 22 | 75.63 |
CC1=C2CC(N)(CC2=C(N)S1)C=C | C=CC1(N)Cc2c(C)sc(N)c2C1 | false | CCC1(C)CC2C(C)CC(C)C2C1 | c1scc2c1CCC2 | 194.303 | 57.9918 | 1.62082 | 3 | 2 | 27 | 52.04 |
OS(=O)(=O)C=CNC(=S)NC1CC1 | O=S(=O)(O)C=CNC(=S)NC1CC1 | false | CC(CCCC(C)(C)C)CC1CC1 | C1CC1 | 222.291 | 52.58 | -0.0281 | 3 | 3 | 23 | 78.43 |
CC1OS(=O)(=O)C2(O)CC(=C)C=C12 | C=C1C=C2C(C)OS(=O)(=O)C2(O)C1 | false | CC1CC2C(C)CC(C)(C)C2(C)C1 | C=C1C=C2COS(=O)(=O)C2C1 | 202.231 | 46.2566 | 0.3098 | 4 | 1 | 23 | 63.6 |
CC(=C)C(C)(C=C)C1=NC(C)=CS1 | C=CC(C)(C(=C)C)c1nc(C)cs1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | c1cscn1 | 193.315 | 59.214 | 3.47132 | 2 | 0 | 28 | 12.89 |
CC(C#C)C(N)CC1=C(C)N=NS1 | C#CC(C)C(N)Cc1snnc1C | false | CCC(C)C(C)CC1CCCC1C | c1csnn1 | 195.291 | 54.3224 | 0.98562 | 4 | 1 | 26 | 51.8 |
C=CN1C(CC=NNS1(=O)=O)C=O | C=CN1C(C=O)CC=NNS1(=O)=O | false | CCC1CCCCC(C)(C)C1CC | O=S1(=O)NCCC=NN1 | 203.223 | 47.0525 | -0.7767 | 4 | 1 | 22 | 78.84 |
CCC(C)C1=CNS(=O)(=O)C(O)C1 | CCC(C)C1=CNS(=O)(=O)C(O)C1 | true | CCC(C)C1CCC(C)(C)C(C)C1 | O=S1(=O)CCC=CN1 | 205.279 | 50.2173 | 0.5579 | 3 | 2 | 28 | 66.4 |
NC1=CC2=NNCC=C(C#N)N2S1 | N#CC1=CCNN=C2C=C(N)SN12 | false | CCC1CCCCC2CC(C)CC12 | C1=CN2SC=CC2=NNC1 | 193.235 | 50.8341 | 0.07448 | 6 | 2 | 20 | 77.44 |
O=S1(=O)NC2CN3C4CCC(C34)C12 | O=S1(=O)NC2CN3C4CCC(C43)C21 | false | CC1(C)CC2CC3C4CCC(C43)C21 | O=S1(=O)NC2CN3C4CCC(C43)C21 | 200.263 | 46.6375 | -0.867 | 3 | 1 | 25 | 49.18 |
OC(C=C)C1=CC2=C(CC(=O)N2)S1 | C=CC(O)c1cc2c(s1)CC(=O)N2 | false | CCC(C)C1CC2CC(C)CC2C1 | O=C1Cc2sccc2N1 | 195.243 | 51.8095 | 1.4621 | 3 | 2 | 22 | 49.33 |
CC(C)=C(C)C1=NC(SN1N)=NO | CC(C)=C(C)c1nc(=NO)sn1N | false | CCC1CC(C)C(C(C)C(C)C)C1 | N=c1nc[nH]s1 | 200.267 | 51.5459 | 0.7616 | 6 | 2 | 25 | 76.43 |
CCCC1=CSC(=N1)C(C=O)=CN | CCCc1csc(C(C=O)=CN)n1 | false | CCCC1CCC(C(CC)CC)C1 | c1cscn1 | 196.275 | 54.3374 | 1.5941 | 4 | 1 | 25 | 55.98 |
CC1(C)CC=CN2C1=NCS2(=O)=O | CC1(C)CC=CN2C1=NCS2(=O)=O | true | CC1(C)CCCC2C1CCC2(C)C | O=S1(=O)CN=C2CCC=CN21 | 200.263 | 50.5988 | 0.9314 | 3 | 0 | 25 | 49.74 |
O=CC(C=O)=C1CC2CN2C(=S)N1 | O=CC(C=O)=C1CC2CN2C(=S)N1 | true | CCC(CC)C1CC(C)C2CC2C1 | C=C1CC2CN2C(=S)N1 | 196.231 | 49.9987 | -0.3993 | 3 | 1 | 21 | 49.18 |
CC1ON(C=O)C2=C(SN=C12)C=C | C=Cc1snc2c1N(C=O)OC2C | false | CCC1CCC2C(C)CC(CC)C12 | c1snc2c1NOC2 | 196.231 | 50.248 | 1.7551 | 4 | 0 | 21 | 42.43 |
CC12CS(=O)(=O)C1NC(=S)NC2=N | CC12CS(=O)(=O)C1NC(=S)NC2=N | true | CC1CC(C)C2(C)CC(C)(C)C2C1 | N=C1NC(=S)NC2C1CS2(=O)=O | 219.291 | 52.2779 | -0.79783 | 4 | 3 | 22 | 82.05 |
NCC(C1CC1)C1=CSC(CO)=N1 | NCC(c1csc(CO)n1)C1CC1 | false | CCC1CCC(C(CC)C2CC2)C1 | c1nc(CC2CC2)cs1 | 198.291 | 52.5562 | 1.0877 | 4 | 2 | 27 | 59.14 |
CC12NC(=S)NC1=CCCCC2=O | CC12NC(=S)NC1=CCCCC2=O | true | CC1CC2CCCCC(C)C2(C)C1 | O=C1CCCC=C2NC(=S)NC12 | 196.275 | 54.2154 | 0.8597 | 2 | 2 | 25 | 41.13 |
CC1=CC2N3CS(=O)(=O)CCC23C1 | CC1=CC2N3CS(=O)(=O)CCC23C1 | true | CC1CC2C3CC(C)(C)CCC23C1 | O=S1(=O)CCC23CC=CC2N3C1 | 199.275 | 50.0028 | 0.5354 | 3 | 0 | 26 | 37.15 |
C#CCC#CC1CC2=C(O1)N=CS2 | C#CCC#CC1Cc2scnc2O1 | false | CCCCCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 189.239 | 51.46 | 1.4733 | 3 | 0 | 20 | 22.12 |
CNC1=C2N(C(=O)S1)C(N)=CC2=O | CNc1sc(=O)n2c1C(=O)C=C2N | false | CCC1CC(C)C2C(C)CC(C)C12 | O=C1C=Cn2c1csc2=O | 197.219 | 50.9166 | -0.0951 | 6 | 2 | 20 | 77.12 |
ON1SC(C(=O)C#N)=C(C=C)C1=N | C=Cc1c(C(=O)C#N)sn(O)c1=N | false | CCC(C)C1CC(C)C(C)C1CC | N=c1ccs[nH]1 | 195.203 | 45.3827 | 0.61565 | 6 | 2 | 18 | 89.87 |
COC1(C=O)C=CC2=C(O)SC=C12 | COC1(C=O)C=Cc2c1csc2O | false | CCC1(CC)CCC2C(C)CCC21 | C1=Cc2cscc2C1 | 196.227 | 49.7688 | 1.5211 | 4 | 1 | 21 | 46.53 |
NS(=O)(=O)OCC(C=C)C(=C)C=O | C=CC(COS(N)(=O)=O)C(=C)C=O | false | CCC(C)C(CC)CCC(C)(C)C | 205.235 | 47.9502 | -0.2362 | 4 | 1 | 24 | 86.46 | |
CN1C(=N)SC(C(=O)NC=C)=C1O | C=CNC(=O)c1sc(=N)n(C)c1O | false | CCCC(C)C1CC(C)C(C)C1C | N=c1[nH]ccs1 | 199.235 | 48.4727 | 0.14497 | 5 | 3 | 22 | 78.11 |
CC=CC#CC(C)N1N=CSC1=N | CC=CC#CC(C)n1ncsc1=N | false | CCCCCC(C)C1CCCC1C | N=c1[nH]ncs1 | 193.275 | 53.2597 | 1.56457 | 4 | 1 | 24 | 41.67 |
C=C1CC23CC(CC2O1)S(=O)(=O)N3 | C=C1CC23CC(CC2O1)S(=O)(=O)N3 | true | CC1CC2CC3CC2(C1)CC3(C)C | C=C1CC23CC(CC2O1)S(=O)(=O)N3 | 201.247 | 46.4385 | 0.1232 | 3 | 1 | 24 | 55.4 |
NC(=C1COC=NN=C1)S(O)(=O)=O | NC(=C1C=NN=COC1)S(=O)(=O)O | false | CC(C1CCCCCC1)C(C)(C)C | C=C1C=NN=COC1 | 205.195 | 45.698 | -0.9112 | 6 | 2 | 20 | 114.34 |
CC12ON(C3C(C=C1)C23O)C(N)=S | CC12C=CC3C(N(C(N)=S)O1)C32O | false | CC(C)C1CC2(C)CCC3C1C32C | C1=CC2C3NOC1C23 | 198.247 | 49.4822 | -0.4648 | 3 | 2 | 23 | 58.72 |
CC1CNC(=S)NOCC#CC1=C | C=C1C#CCONC(=S)NCC1C | false | CC1CCCCCC(C)C(C)CC1 | C=C1C#CCONC(=S)NCC1 | 196.275 | 55.7684 | 0.5914 | 2 | 2 | 25 | 33.29 |
CC1OC2CN3C(=S)NCC13C2=O | CC1OC2CN3C(=S)NCC13C2=O | true | CC1CCC23C(C)CC(CC12)C3C | O=C1C2CN3C(=S)NCC13CO2 | 198.247 | 49.3797 | -0.7147 | 3 | 1 | 23 | 41.57 |
CCS(=O)(=O)CC1=NNCC2CC12 | CCS(=O)(=O)CC1=NNCC2CC12 | true | CCC(C)(C)CC1CCCC2CC21 | C1=NNCC2CC12 | 202.279 | 51.3625 | 0.0164 | 4 | 1 | 27 | 58.53 |
CC12CN1S(=O)(=O)NC(CN)C2=C | C=C1C(CN)NS(=O)(=O)N2CC12C | false | CCC1CC(C)(C)C2CC2(C)C1C | C=C1CNS(=O)(=O)N2CC12 | 203.267 | 49.1489 | -1.2078 | 3 | 2 | 26 | 75.2 |
CN=CNCC#CC#CS(C)(=O)=O | CN=CNCC#CC#CS(C)(=O)=O | true | CCCCCCCCCC(C)(C)C | 198.247 | 52.8145 | -0.757 | 3 | 1 | 23 | 58.53 | |
CC12CS(=O)(=O)CC(=C)C1C2C#N | C=C1CS(=O)(=O)CC2(C)C(C#N)C12 | false | CCC1C2C(C)CC(C)(C)CC12C | C=C1CS(=O)(=O)CC2CC12 | 197.259 | 48.4938 | 0.74688 | 3 | 0 | 24 | 57.93 |
CC(=O)N1C(CN)C1C1=CC=NS1 | CC(=O)N1C(CN)C1c1ccns1 | false | CCC1C(C(C)C)C1C1CCCC1 | c1cc(C2CN2)sn1 | 197.263 | 50.2174 | 0.3736 | 4 | 1 | 24 | 58.99 |
CC1C2CCC3CN3C(=S)NOC12 | CC1C2CCC3CN3C(=S)NOC12 | true | CC1CCC2C(C)C2CCC2CC12 | S=C1NOC2CC2CCC2CN12 | 198.291 | 52.9887 | 0.905 | 2 | 1 | 27 | 24.27 |
CCC1=C(CO)C(C)CNS1(=O)=O | CCC1=C(CO)C(C)CNS1(=O)=O | true | CCC1C(C)CCC(C)(C)C1CC | O=S1(=O)C=CCCN1 | 205.279 | 50.4893 | 0.2119 | 3 | 2 | 28 | 66.4 |
OCC1=C(SC(=N)N1)C(=O)NC=C | C=CNC(=O)c1sc(=N)[nH]c1CO | false | CCCC(C)C1CC(C)CC1CC | N=c1[nH]ccs1 | 199.235 | 48.1104 | -0.07873 | 4 | 4 | 22 | 88.97 |
OC12CCC1C(=C)OC(=O)S2(=O)=O | C=C1OC(=O)S(=O)(=O)C2(O)CCC12 | false | CC1CC(C)C(C)(C)C2(C)CCC12 | C=C1OC(=O)S(=O)(=O)C2CCC12 | 204.203 | 42.2146 | 0.1637 | 5 | 1 | 21 | 80.67 |
CCC(=C(C)C=C)C1=C(Cl)C=NS1 | C=CC(C)=C(CC)c1sncc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1cnsc1 | 213.733 | 60.206 | 4.166 | 2 | 0 | 25 | 12.89 |
NCC1CC(N)C2=C(N1)C(Cl)=CO2 | NCC1CC(N)c2occ(Cl)c2N1 | false | CCC1CC(C)C2CCC(C)C2C1 | c1cc2c(o1)CCCN2 | 201.657 | 51.7285 | 1.0757 | 4 | 3 | 25 | 77.21 |
COCC(C)(C#C)N(N)C(=S)NO | C#CC(C)(COC)N(N)C(=S)NO | false | CCCC(C)(CC)C(C)C(C)CC | 203.267 | 52.6606 | -0.5359 | 4 | 3 | 26 | 70.75 | |
CCC1(CN(C)S(=O)(=O)N1C)C#N | CCC1(C#N)CN(C)S(=O)(=O)N1C | false | CCC1(CC)CC(C)C(C)(C)C1C | O=S1(=O)NCCN1 | 203.267 | 47.9478 | -0.21922 | 3 | 0 | 26 | 64.41 |
CC1NC2=C3SN=C(CO)N3N=C12 | CC1Nc2c1nn1c(CO)nsc21 | false | CCC1CCC2C1CC1C(C)CC12 | c1nsc2c3c(nn12)CN3 | 196.235 | 48.8245 | 0.7696 | 6 | 2 | 21 | 62.45 |
CC12C(CS1(=O)=O)CNC2(C)CO | CC1(CO)NCC2CS(=O)(=O)C21C | false | CCC1(C)CCC2CC(C)(C)C21C | O=S1(=O)CC2CNCC21 | 205.279 | 49.1753 | -0.8561 | 4 | 2 | 28 | 66.4 |
S=C1NCC2(COC=CC#N)CN12 | N#CC=COCC12CNC(=S)N1C2 | false | CCCCCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 195.247 | 50.7427 | -0.01722 | 3 | 1 | 22 | 48.06 |
CC1N(O)C=NCC1=CNC(N)=S | CC1C(=CNC(N)=S)CN=CN1O | false | CC(C)CCC1CCCC(C)C1C | C=C1CN=CNC1 | 200.267 | 54.4506 | -0.1749 | 4 | 3 | 25 | 73.88 |
CNN1C(CO)CCN(C=N)C1=S | CNN1C(=S)N(C=N)CCC1CO | false | CCC1CCC(CC)C(CC)C1C | S=C1NCCCN1 | 202.283 | 54.4772 | -0.61863 | 4 | 3 | 27 | 62.59 |
CC1=NSN(NC(=O)CC=C)C1=O | C=CCC(=O)Nn1snc(C)c1=O | false | CCCC(C)CC1CCC(C)C1C | O=c1cns[nH]1 | 199.235 | 50.2927 | 0.25942 | 5 | 1 | 22 | 63.99 |
CCC1(C=C)C2COS(=O)(=O)C12N | C=CC1(CC)C2COS(=O)(=O)C21N | false | CCC1(CC)C2CCC(C)(C)C21C | O=S1(=O)OCC2CC21 | 203.263 | 48.2012 | 0.2136 | 4 | 1 | 26 | 69.39 |
ClC1=CSN=C1CC1CC(=O)NN1 | O=C1CC(Cc2nscc2Cl)NN1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1CC(Cc2ccsn2)NN1 | 217.681 | 50.5114 | 0.7321 | 4 | 2 | 21 | 54.02 |
O=C1CN2CC1C21CC=CS1(=O)=O | O=C1CN2CC1C21CC=CS1(=O)=O | true | CC1CC2CC1C21CCCC1(C)C | O=C1CN2CC1C21CC=CS1(=O)=O | 199.231 | 45.4778 | -0.4706 | 4 | 0 | 22 | 54.45 |
CC1(OC=COC2=C1SN=C2)C#C | C#CC1(C)OC=COc2cnsc21 | false | CCC1(C)CCCCC2CCCC21 | C1=COc2cnsc2CO1 | 193.227 | 49.152 | 1.8717 | 4 | 0 | 20 | 31.35 |
N#CCC#CC1CC2=C(C1)C=NS2 | N#CCC#CC1Cc2cnsc2C1 | false | CCCCCC1CC2CCCC2C1 | c1nsc2c1CCC2 | 188.255 | 51.018 | 1.77498 | 3 | 0 | 21 | 36.68 |
CC(O)C(N)C=C(C)N(O)C(N)=S | CC(=CC(N)C(C)O)N(O)C(N)=S | false | CC(C)C(C)CC(C)C(C)C(C)C | 205.283 | 53.8241 | -0.4669 | 4 | 4 | 28 | 95.74 | |
NC1=C2N=C(SC2=CN1)C(=O)CO | Nc1[nH]cc2sc(C(=O)CO)nc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1nc2c[nH]cc2s1 | 197.219 | 49.7994 | 0.3816 | 5 | 3 | 20 | 92 |
NC(C1COCC1=C)C1=CSC=N1 | C=C1COCC1C(N)c1cscn1 | false | CC1CCCC1C(C)C1CCCC1 | C=C1COCC1Cc1cscn1 | 196.275 | 52.4914 | 1.3455 | 4 | 1 | 25 | 48.14 |
OC1C=CC2(CC2)NC=CS1(=O)=O | O=S1(=O)C=CNC2(C=CC1O)CC2 | false | CC1CCC2(CCCC1(C)C)CC2 | O=S1(=O)C=CNC2(C=CC1)CC2 | 201.247 | 48.3073 | -0.1172 | 4 | 2 | 24 | 66.4 |
CN=C1NC(=S)NC(C(C)=O)C1=C | C=C1C(=NC)NC(=S)NC1C(C)=O | false | CCC1CC(C)CC(C(C)C)C1C | C=C1CNC(=S)NC1=N | 197.263 | 55.8374 | 0.0062 | 3 | 2 | 24 | 53.49 |
CC(N1SC=CC1=O)C(CO)=NN | CC(C(CO)=NN)n1sccc1=O | false | CCC(CC)C(C)C1CCCC1C | O=c1ccs[nH]1 | 201.251 | 51.9982 | -0.2222 | 6 | 2 | 24 | 80.61 |
CC1=C(Cl)C(OC2CC2CN)=CN1 | Cc1[nH]cc(OC2CC2CN)c1Cl | false | CCC1CC1CC1CCC(C)C1C | c1cc(OC2CC2)c[nH]1 | 200.669 | 52.1171 | 1.70252 | 2 | 2 | 26 | 51.04 |
C=C(C1CC1)C1=NNC(=S)NNC1 | C=C(C1=NNC(=S)NNC1)C1CC1 | false | CC1CCCC(C(C)C2CC2)CC1 | C=C(C1=NNC(=S)NNC1)C1CC1 | 196.279 | 56.1711 | 0.2909 | 3 | 3 | 25 | 48.45 |
O=CNC(=S)NOC1(CC#N)CC1 | N#CCC1(ONC(=S)NC=O)CC1 | false | CCCC(C)CCC1(CCC)CC1 | C1CC1 | 199.235 | 48.2134 | -0.01522 | 4 | 2 | 22 | 74.15 |
CC12C3C(C=CS1(=O)=O)N2CC3O | CC12C3C(O)CN1C3C=CS2(=O)=O | false | CC1CC2C3CCC(C)(C)C2(C)C13 | O=S1(=O)C=CC2C3CCN2C31 | 201.247 | 46.4556 | -0.6804 | 4 | 1 | 24 | 57.61 |
CCC12CCCNC1C2S(N)(=O)=O | CCC12CCCNC1C2S(N)(=O)=O | true | CCC12CCCCC1C2C(C)(C)C | C1CNC2CC2C1 | 204.295 | 50.6439 | -0.1945 | 3 | 2 | 29 | 72.19 |
NC1=C(Cl)C2=C(CCOC3CC23)S1 | Nc1sc2c(c1Cl)C1CC1OCC2 | false | CC1CC2CCCC3CC3C2C1C | c1cc2c(s1)CCOC1CC21 | 215.705 | 54.5434 | 2.4123 | 3 | 1 | 23 | 35.25 |
COC=C(C)N1CCC=CS1(=O)=O | COC=C(C)N1CCC=CS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)C=CCCN1 | 203.263 | 50.1488 | 1.0433 | 3 | 0 | 26 | 46.61 |
CC1C2NC(=S)NC3C(C1=O)C23C | CC1C(=O)C2C3NC(=S)NC1C32C | false | CC1CC2C(C)C(C)C3C(C1)C23C | O=C1CC2NC(=S)NC3C1C23 | 196.275 | 52.2134 | 0.0562 | 2 | 2 | 25 | 41.13 |
CC1=C(NS(N)(=O)=O)NC=C1C#N | Cc1c(C#N)c[nH]c1NS(N)(=O)=O | false | CCC1CCC(CC(C)(C)C)C1C | c1cc[nH]c1 | 200.223 | 46.9746 | -0.1898 | 3 | 3 | 21 | 111.77 |
CC(=C)C(=O)NC1=COC(S1)=NO | C=C(C)C(=O)Nc1coc(=NO)s1 | false | CCC1CCC(CC(C)C(C)C)C1 | N=c1occs1 | 200.219 | 47.3782 | 1.1456 | 5 | 2 | 21 | 74.83 |
COC1=C(C=CS1)C1=C(C)SC=N1 | COc1sccc1-c1ncsc1C | false | CCC1CCCC1C1CCCC1C | c1cc(-c2cscn2)cs1 | 211.311 | 56.716 | 3.18862 | 4 | 0 | 22 | 22.12 |
CC(N)C1=C2CCC2=C(S1)C=NO | CC(N)c1sc(C=NO)c2c1CC2 | false | CCCC1CC(C(C)C)C2CCC12 | c1scc2c1CC2 | 196.275 | 53.7099 | 1.6745 | 4 | 2 | 25 | 58.61 |
CCC(=C)N1CC2(O)CC2NC1=S | C=C(CC)N1CC2(O)CC2NC1=S | false | CCC(C)C1CC2(C)CC2CC1C | S=C1NCC2CC2N1 | 198.291 | 55.2255 | 0.6036 | 2 | 2 | 27 | 35.5 |
CC1=C(NCC=O)C=C(CC=C)S1 | C=CCc1cc(NCC=O)c(C)s1 | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 195.287 | 57.5107 | 2.39582 | 3 | 1 | 26 | 29.1 |
S=C1NCCC2OC2C=C(N1)C#C | C#CC1=CC2OC2CCNC(=S)N1 | false | CCC1CC(C)CCCC2CC2C1 | S=C1NC=CC2OC2CCN1 | 194.259 | 53.9304 | 0.1387 | 2 | 2 | 23 | 36.59 |
CCOC1=COC(=NN=C)C(Cl)=C1 | C=NN=c1occ(OCC)cc1Cl | false | CCCC1CCC(CCC)C(C)C1 | N=c1cccco1 | 200.625 | 49.999 | 1.848 | 4 | 0 | 22 | 47.09 |
C=C1OC=NOC11C=NNS1(=O)=O | C=C1OC=NOC12C=NNS2(=O)=O | false | CC1CCCCC12CCCC2(C)C | C=C1OC=NOC12C=NNS2(=O)=O | 203.179 | 43.0805 | -0.8947 | 6 | 1 | 18 | 89.35 |
OC1=C(NCC2=CC=CS2)N=NN1 | Oc1[nH]nnc1NCc1cccs1 | false | CC1CCCC1CCC1CCCC1 | c1csc(CNc2c[nH]nn2)c1 | 196.235 | 49.6932 | 1.1839 | 5 | 3 | 21 | 73.83 |
CN(N=C)C1=CC=NOS(=O)(=O)O1 | C=NN(C)C1=CC=NOS(=O)(=O)O1 | false | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)OC=CC=NO1 | 205.195 | 44.9768 | -0.3474 | 7 | 0 | 20 | 80.56 |
CCC(=NC=CC#N)N(C)C(N)=S | CCC(=NC=CC#N)N(C)C(N)=S | true | CCCCCC(CC)C(C)C(C)C | 196.279 | 57.0274 | 1.00758 | 3 | 1 | 25 | 65.41 | |
CCC12CC(CC1)(C(C)=C)S2(=O)=O | C=C(C)C12CCC(CC)(C1)S2(=O)=O | false | CCC12CCC(C(C)C)(C1)C2(C)C | O=S1(=O)C2CCC1C2 | 200.303 | 53.3378 | 2.0624 | 2 | 0 | 29 | 34.14 |
CCC1(O)C=COC1C1=NSN=N1 | CCC1(O)C=COC1c1nnsn1 | false | CCC1(C)CCCC1C1CCCC1 | C1=COC(c2nnsn2)C1 | 199.235 | 45.9108 | 0.6592 | 6 | 1 | 22 | 68.13 |
CCOC1(C)CC1N1SN=NC1=O | CCOC1(C)CC1n1snnc1=O | false | CCCC1(C)CC1C1CCCC1C | O=c1nnsn1C1CC1 | 201.251 | 47.854 | 0.4398 | 6 | 0 | 24 | 57.01 |
CONC(=S)N(C)N=CC=CC#C | C#CC=CC=NN(C)C(=S)NOC | false | CCCCCCC(C)C(C)CCC | 197.263 | 56.9707 | 0.5293 | 3 | 1 | 24 | 36.86 | |
CC1C2CN(CC(=O)N2)CS1(=O)=O | CC1C2CN(CC(=O)N2)CS1(=O)=O | true | CC1CC2CC(C1)C(C)C(C)(C)C2 | O=C1CN2CC(CS(=O)(=O)C2)N1 | 204.251 | 46.7525 | -1.4388 | 4 | 1 | 25 | 66.48 |
CC(O)C1(O)C=COC2=C1SN=N2 | CC(O)C1(O)C=COc2nnsc21 | false | CC(C)C1(C)CCCC2CCCC21 | C1=COc2nnsc2C1 | 200.219 | 45.2546 | 0.0126 | 6 | 2 | 21 | 75.47 |
C1CC2=C(C=NO1)N1SN=CC1=N2 | C1=NOCCc2nc3cnsn3c21 | false | C1CCC2CC3CCCC3C2CC1 | C1=NOCCc2nc3cnsn3c21 | 194.219 | 48.114 | 0.6974 | 6 | 0 | 19 | 51.78 |
NC12CC1NC(CNS2(=O)=O)C#C | C#CC1CNS(=O)(=O)C2(N)CC2N1 | false | CCC1CCC(C)(C)C2(C)CC2C1 | O=S1(=O)NCCNC2CC21 | 201.251 | 48.0026 | -2.0619 | 4 | 3 | 24 | 84.22 |
CN(O)C(=O)C1=CC2=C(O1)N=CS2 | CN(O)C(=O)c1cc2scnc2o1 | false | CC(C)C(C)C1CC2CCCC2C1 | c1cc2scnc2o1 | 198.203 | 45.766 | 1.3505 | 5 | 1 | 19 | 66.57 |
N=C1NOC2=C(N1)SC=C2C1CC1 | N=C1NOc2c(C3CC3)csc2N1 | false | CC1CCC2C(CCC2C2CC2)C1 | N=C1NOc2c(C3CC3)csc2N1 | 195.247 | 51.4071 | 1.86917 | 3 | 3 | 22 | 57.14 |
CCN=C1NC(C)CN(O)C(=S)N1 | CCN=C1NC(=S)N(O)CC(C)N1 | false | CCCC1CC(C)CC(C)C(C)C1 | N=C1NCCNC(=S)N1 | 202.283 | 54.7999 | -0.0803 | 3 | 3 | 27 | 59.89 |
NS(=O)(=O)C1CC1(C#C)C(=O)C#C | C#CC(=O)C1(C#C)CC1S(N)(=O)=O | false | CCC(C)C1(CC)CC1C(C)(C)C | C1CC1 | 197.215 | 46.6182 | -1.1309 | 3 | 1 | 20 | 77.23 |
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