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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C2C(N)C2(C)C2=C(N)SN=C12 | CN1c2nsc(N)c2C2(C)C(N)C12 | false | CC1CCC2C(C)C3C(C)C3(C)C12 | c1snc2c1C1CC1N2 | 196.279 | 54.0448 | 0.1423 | 5 | 2 | 25 | 68.17 |
CC1=C(N=CS1)C1(CCN)CCO1 | Cc1scnc1C1(CCN)CCO1 | false | CCCC1(C2CCCC2C)CCC1 | c1nc(C2CCO2)cs1 | 198.291 | 52.7694 | 1.41592 | 4 | 1 | 27 | 48.14 |
OCC1=C(Cl)C2=C(CC2)C2=C1CC2 | OCc1c(Cl)c2c(c3c1CC3)CC2 | false | CCC1C(C)C2CCC2C2CCC12 | c1cc2c(c3c1CC3)CC2 | 194.661 | 52.1908 | 2.0295 | 1 | 1 | 24 | 20.23 |
NC1CC2OCS(=O)(=O)OC=CC12 | NC1CC2OCS(=O)(=O)OC=CC12 | true | CC1CC2CCC(C)(C)CCCC12 | O=S1(=O)COC2CCC2C=CO1 | 205.235 | 44.9672 | -0.45 | 5 | 1 | 24 | 78.62 |
NS(=O)(=O)C(CO)N1CC1C=NO | NS(=O)(=O)C(CO)N1CC1C=NO | true | CCCC1CC1C(CC)C(C)(C)C | C1CN1 | 209.227 | 44.7535 | -2.2625 | 6 | 3 | 24 | 115.99 |
NN=CNC(=O)NCC1=CC=CS1 | NN=CNC(=O)NCc1cccs1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 198.251 | 52.3698 | 0.4493 | 4 | 3 | 23 | 79.51 |
CC12CC(C1)CC(N)C1=NSN=C21 | CC12CC(CC(N)c3nsnc31)C2 | false | CC1CC2CC(C)(C2)C2CCCC12 | C1CC2CC(C2)c2nsnc21 | 195.291 | 51.5304 | 1.6093 | 4 | 1 | 26 | 51.8 |
OS(=O)(=O)CC12OC3C4C(NC13)C24 | O=S(=O)(O)CC12OC3C4C(NC31)C42 | false | CC(C)(C)CC12CC3C4C(CC31)C42 | N1C2C3OC2C2C1C32 | 203.219 | 41.7113 | -1.3882 | 4 | 2 | 22 | 75.63 |
CN(O)C(=S)N1C=CC=C1CC=C | C=CCc1cccn1C(=S)N(C)O | false | CCCC1CCCC1C(C)C(C)C | c1cc[nH]c1 | 196.275 | 55.8785 | 1.6706 | 3 | 1 | 25 | 28.4 |
NC(=S)N(O)CC1(CON=C1)C=C | C=CC1(CN(O)C(N)=S)C=NOC1 | false | CCC1(CC(C)C(C)C)CCCC1 | C1=NOCC1 | 201.251 | 52.3519 | 0.1096 | 4 | 2 | 24 | 71.08 |
CC=CC1=C(N)SC2=C1C(C)CC2 | CC=Cc1c(N)sc2c1C(C)CC2 | false | CCCC1C(C)CC2CCC(C)C21 | c1cc2c(s1)CCC2 | 193.315 | 60.1754 | 3.4131 | 2 | 1 | 28 | 26.02 |
O=COC1=CCCCC2=C1SC=C2 | O=COC1=CCCCc2ccsc21 | false | CCCC1CCCCC2CCCC12 | C1=Cc2sccc2CCC1 | 194.255 | 52.383 | 2.5983 | 3 | 0 | 23 | 26.3 |
CC(C)N1C(=S)NC2C(=O)ON=C12 | CC(C)N1C(=S)NC2C(=O)ON=C21 | false | CC(C)C1C(C)CC2C(C)CCC21 | O=C1ON=C2NC(=S)NC12 | 199.235 | 50.0237 | -0.1762 | 4 | 1 | 22 | 53.93 |
CN=CC1=C(CO)NC2=C1N=CS2 | CN=Cc1c(CO)[nH]c2scnc12 | false | CCCC1C(CC)CC2CCCC21 | c1cc2ncsc2[nH]1 | 195.247 | 53.4115 | 1.1654 | 4 | 2 | 22 | 61.27 |
OC1C2CC1C(C2)C1=CSC(=O)N1 | O=c1[nH]c(C2CC3CC2C3O)cs1 | false | CC1CCC(C2CC3CC2C3C)C1 | O=c1[nH]c(C2CC3CC2C3)cs1 | 197.259 | 49.9015 | 0.9207 | 3 | 2 | 24 | 53.09 |
CC(CN)CNC1=CC(N)=C(O)S1 | CC(CN)CNc1cc(N)c(O)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 201.295 | 57.1043 | 1.0426 | 5 | 4 | 28 | 84.3 |
CC(C(O)C#C)S(=O)(=O)C(O)C#N | C#CC(O)C(C)S(=O)(=O)C(O)C#N | false | CCC(C)C(C)C(C)(C)C(C)CC | 203.219 | 44.8414 | -1.37422 | 5 | 2 | 22 | 98.39 | |
CCN1C(=N)SC2=C1C=CS2(=O)=O | CCn1c2c(sc1=N)S(=O)(=O)C=C2 | false | CCC1C(C)CC2C1CCC2(C)C | N=c1[nH]c2c(s1)S(=O)(=O)C=C2 | 216.287 | 50.0575 | 0.80697 | 5 | 1 | 21 | 62.92 |
CC1=CC(NN1C=O)S(=O)(=O)C=O | CC1=CC(S(=O)(=O)C=O)NN1C=O | false | CCC1CC(C(C)(C)CC)CC1C | C1=CNNC1 | 204.207 | 44.254 | -1.2021 | 5 | 1 | 21 | 83.55 |
OC(C12CC1CC=C2)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C12C=CCC1C2 | false | CCC(C)(C)C(C)C12CCCC1C2 | C1=CC2CC2C1 | 198.243 | 48.0566 | 0.2765 | 3 | 1 | 23 | 54.37 |
CCC1C=CN(NS(N)(=O)=O)C=N1 | CCC1C=CN(NS(N)(=O)=O)C=N1 | true | CCC1CCC(CC(C)(C)C)CC1 | C1=CNC=NC1 | 204.255 | 49.7929 | -0.6693 | 4 | 2 | 25 | 87.79 |
COC1=NN=C2SC(C)=CN2C1=C | C=C1C(OC)=NN=C2SC(C)=CN12 | false | CCC1CCC2CC(C)CC2C1C | C=C1C=NN=C2SC=CN12 | 195.247 | 54.206 | 1.7397 | 5 | 0 | 22 | 37.19 |
CC12CC3CCC(O1)S(=O)(=O)C2N3 | CC12CC3CCC(O1)S(=O)(=O)C2N3 | true | CC12CC3CCC(C1)C(C)(C)C2C3 | O=S1(=O)C2CCC3CC(O2)C1N3 | 203.263 | 46.7605 | -0.002 | 4 | 1 | 26 | 55.4 |
CN(OCC1(C)OC1(C)C)C(N)=S | CN(OCC1(C)OC1(C)C)C(N)=S | true | CC(C)C(C)CCC1(C)CC1(C)C | C1CO1 | 204.295 | 54.0694 | 0.6609 | 3 | 1 | 29 | 51.02 |
CC12C3CC(CC1S3(=O)=O)C2CO | CC12C(CO)C3CC1S(=O)(=O)C2C3 | false | CCC1C2CC3C(C)(C)C(C2)C13C | O=S1(=O)C2CC3CC2C1C3 | 202.275 | 47.9026 | 0.1904 | 3 | 1 | 27 | 54.37 |
CCC1(CN1N(C)C(=S)NC)C=O | CCC1(C=O)CN1N(C)C(=S)NC | false | CCC(C)C(C)C1CC1(CC)CC | C1CN1 | 201.295 | 55.2127 | 0.0008 | 3 | 1 | 28 | 35.35 |
OC(C#C)C1C=CN2C=NSC2=N1 | C#CC(O)C1C=CN2C=NSC2=N1 | false | CCC(C)C1CCC2CCCC2C1 | C1=CN2C=NSC2=NC1 | 193.231 | 53.1248 | 0.2245 | 5 | 1 | 20 | 48.19 |
CCNN1C=C(C)C2=C1N=C(N)S2 | CCNn1cc(C)c2sc(N)nc21 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2scnc2[nH]1 | 196.279 | 56.6611 | 1.55182 | 5 | 2 | 25 | 55.87 |
O=C1CNC(=S)N2C=NC(C#N)C12 | N#CC1N=CN2C(=S)NCC(=O)C12 | false | CCC1CCC2C(C)CCC(C)C12 | O=C1CNC(=S)N2C=NCC12 | 194.219 | 49.1277 | -0.95172 | 4 | 1 | 19 | 68.49 |
CS(=O)(=O)NC1CN2CC3C(C2)C13 | CS(=O)(=O)NC1CN2CC3C(C2)C13 | true | CC(C)(C)CC1CC2CC3C(C2)C13 | C1CN2CC3C1C3C2 | 202.279 | 48.6775 | -0.9044 | 3 | 1 | 27 | 49.41 |
CC=C1C(C)=CC(OC=C)S1(=O)=O | C=COC1C=C(C)C(=CC)S1(=O)=O | false | CCCC1CC(C)C(CC)C1(C)C | C=C1C=CCS1(=O)=O | 200.259 | 51.5038 | 1.7511 | 3 | 0 | 25 | 43.37 |
NCC1=C2CCON=CNC1=CS2 | NCc1c2csc1CCON=CN2 | false | CCC1C2CCCCCCC1CC2 | C1=NOCCc2cc(cs2)N1 | 197.263 | 53.9811 | 1.1347 | 5 | 2 | 24 | 59.64 |
CNC(CO)C1=NSC(CC=C)=C1 | C=CCc1cc(C(CO)NC)ns1 | false | CCCC1CCC(C(CC)CC)C1 | c1cnsc1 | 198.291 | 54.9015 | 1.1244 | 4 | 2 | 27 | 45.15 |
CNC1C2=CSC=C2C2OCC12O | CNC1c2cscc2C2OCC12O | false | CCC1C2CCCC2C2CCC12C | c1scc2c1CC1COC21 | 197.259 | 49.7625 | 0.8246 | 4 | 2 | 24 | 41.49 |
O=CN1NCC2OS(=O)(=O)CN=C12 | O=CN1NCC2OS(=O)(=O)CN=C21 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)CN=C2NNCC2O1 | 205.195 | 42.0005 | -1.9524 | 6 | 1 | 20 | 88.07 |
ClC1=CSC2=C1NC1CC(N2)C=C1 | Clc1csc2c1NC1C=CC(C1)N2 | false | CC1CCC2CC3CCC(C3)CC12 | C1=CC2CC1Nc1ccsc1N2 | 212.705 | 57.9074 | 2.936 | 3 | 2 | 22 | 24.06 |
CS(=O)(=O)C1=CNCC2NC(=O)C12 | CS(=O)(=O)C1=CNCC2NC(=O)C12 | true | CC1CC2CCCC(C(C)(C)C)C12 | O=C1NC2CNC=CC12 | 202.235 | 46.3502 | -1.4098 | 4 | 2 | 23 | 75.27 |
CC1CS(=O)(=O)NC=NN1C(C)=N | CC(=N)N1N=CNS(=O)(=O)CC1C | false | CC(C)C1CCCC(C)(C)CC1C | O=S1(=O)CCNN=CN1 | 204.255 | 50.1162 | -0.44963 | 4 | 2 | 25 | 85.62 |
CC(=C)CN1CC(=O)CONC1=S | C=C(C)CN1CC(=O)CONC1=S | false | CC(C)CC1CC(C)CCCC1C | O=C1CNC(=S)NOC1 | 200.263 | 53.0797 | 0.2533 | 3 | 1 | 25 | 41.57 |
CC(OC(=C)CN)C1=CSC(=O)S1 | C=C(CN)OC(C)c1csc(=O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1sccs1 | 217.315 | 56.1604 | 1.7198 | 5 | 1 | 24 | 52.32 |
C1CC2NC3C(CC12)C1=CSN=C31 | c1snc2c1C1CC3CCC3NC21 | false | C1CC2C(C1)C1CC3CCC3CC21 | c1snc2c1C1CC3CCC3NC21 | 192.287 | 51.8607 | 2.0533 | 3 | 1 | 25 | 24.92 |
CCC(=C)C1=CNSC1=NC1CC1 | C=C(CC)c1c[nH]sc1=NC1CC1 | false | CCC(C)C1CCCC1CC1CC1 | c1cc(=NC2CC2)s[nH]1 | 194.303 | 56.5797 | 2.5625 | 2 | 1 | 27 | 28.15 |
CC(C)C1=NSC=C1C=C(C)NO | CC(=Cc1csnc1C(C)C)NO | false | CCC(C)CC1CCCC1C(C)C | c1cnsc1 | 198.291 | 54.7762 | 2.6061 | 4 | 2 | 27 | 45.15 |
C=C1CCCC(OC2=NSN=N2)O1 | C=C1CCCC(Oc2nnsn2)O1 | false | CC1CCCC(CC2CCCC2)C1 | C=C1CCCC(Oc2nnsn2)O1 | 199.235 | 46.196 | 1.3522 | 6 | 0 | 22 | 57.13 |
NC1(CO)C2CCC3=CSC=C3C12 | NC1(CO)C2CCc3cscc3C21 | false | CCC1(C)C2CCC3CCCC3C21 | c1scc2c1CCC1CC21 | 195.287 | 52.8752 | 1.0975 | 3 | 2 | 26 | 46.25 |
C=C(C=O)N1CC(=O)CONC1=S | C=C(C=O)N1CC(=O)CONC1=S | true | CCC(C)C1CC(C)CCCC1C | O=C1CNC(=S)NOC1 | 200.219 | 48.6027 | -0.6102 | 4 | 1 | 21 | 58.64 |
C=C1C=NN2C(=NCS2(=O)=O)C1=C | C=C1C=NN2C(=NCS2(=O)=O)C1=C | true | CC1CCC2C(CCC2(C)C)C1C | C=C1C=NN2C(=NCS2(=O)=O)C1=C | 197.219 | 49.8328 | 0.0996 | 4 | 0 | 20 | 62.1 |
CC1(C)CC2(CC2)NS(=O)(=O)N1N | CC1(C)CC2(CC2)NS(=O)(=O)N1N | true | CC1C(C)(C)CC2(CC2)CC1(C)C | O=S1(=O)NCCC2(CC2)N1 | 205.283 | 48.7429 | -0.2886 | 3 | 2 | 28 | 75.43 |
NCCC12CC1CC(=N)NC(=S)N2 | N=C1CC2CC2(CCN)NC(=S)N1 | false | CCCC12CC(C)CC(C)CC1C2 | N=C1CC2CC2NC(=S)N1 | 198.295 | 55.7225 | -0.06103 | 3 | 4 | 27 | 73.93 |
C=CN1C(=N)C2C(C=O)N2NC1=S | C=CN1C(=N)C2C(C=O)N2NC1=S | true | CCC1C(C)CC2C(CC)C2C1C | N=C1NC(=S)NN2CC12 | 196.235 | 50.9754 | -0.53603 | 4 | 2 | 21 | 59.2 |
OCC1CCCNC2=CSC=C2N1 | OCC1CCCNc2cscc2N1 | false | CCC1CCCCC2CCCC2C1 | c1scc2c1NCCCCN2 | 198.291 | 56.5392 | 1.7266 | 4 | 3 | 27 | 44.29 |
CC1NC2=C(N=CS2)C1C(=C)C#C | C#CC(=C)C1c2ncsc2NC1C | false | CCC(C)C1C(C)CC2CCCC21 | c1nc2c(s1)NCC2 | 190.271 | 55.9127 | 2.2301 | 3 | 1 | 23 | 24.92 |
O=C1C(CCC#C)COCS1(=O)=O | C#CCCC1COCS(=O)(=O)C1=O | false | CCCCC1CCCC(C)(C)C1C | O=C1CCOCS1(=O)=O | 202.231 | 46.3028 | -0.0549 | 4 | 0 | 23 | 60.44 |
O=C1C2CC3OS(=O)(=O)NC13CN2 | O=C1C2CC3OS(=O)(=O)NC13CN2 | true | CC1C2CCC13CC(C)(C)CC3C2 | O=C1C2CC3OS(=O)(=O)NC13CN2 | 204.207 | 41.0742 | -2.097 | 5 | 2 | 21 | 84.5 |
CNC(=S)N1SC(=O)C=C1C1CC1 | CNC(=S)n1sc(=O)cc1C1CC1 | false | CCC(C)C1CC(C)CC1C1CC1 | O=c1cc(C2CC2)[nH]s1 | 214.315 | 57.6097 | 1.1396 | 4 | 1 | 23 | 34.03 |
CC1=C(C=CCC(=N)N1)S(N)(=O)=O | CC1=C(S(N)(=O)=O)C=CCC(=N)N1 | false | CC1CCCC(C(C)(C)C)C(C)C1 | N=C1CC=CC=CN1 | 201.251 | 50.4266 | 0.03317 | 3 | 3 | 24 | 96.04 |
O=C1C=CSN1OC1COCC=C1 | O=c1ccsn1OC1C=CCOC1 | false | CC1CCCC1CC1CCCCC1 | O=c1ccsn1OC1C=CCOC1 | 199.231 | 48.906 | 0.2934 | 5 | 0 | 22 | 40.46 |
CC1N(N)C(=S)N2OC(C)(C)C=C12 | CC1C2=CC(C)(C)ON2C(=S)N1N | false | CC1C(C)C2CC(C)(C)CC2C1C | S=C1NCC2=CCON12 | 199.279 | 53.1724 | 0.7588 | 3 | 1 | 26 | 41.73 |
CC1=NN=CN1C1COCS1(=O)=O | Cc1nncn1C1COCS1(=O)=O | false | CC1CCCC1C1CCCC1(C)C | O=S1(=O)COCC1n1cnnc1 | 203.223 | 43.5348 | -0.51238 | 6 | 0 | 22 | 74.08 |
COC1=C(SC(N)=C1C)C(C)(C)C | COc1c(C(C)(C)C)sc(N)c1C | false | CCC1C(C)C(C)CC1C(C)(C)C | c1ccsc1 | 199.319 | 58.7204 | 2.94482 | 3 | 1 | 30 | 35.25 |
COC1=NSC2=C1N(C)C(C)(C)C2 | COc1nsc2c1N(C)C(C)(C)C2 | false | CCC1CCC2CC(C)(C)C(C)C12 | c1nsc2c1NCC2 | 198.291 | 54.852 | 1.9226 | 4 | 0 | 27 | 25.36 |
CNC12CC(C1C=O)S(=O)(=O)C2O | CNC12CC(C1C=O)S(=O)(=O)C2O | true | CCC1C2CC1(CC)C(C)C2(C)C | O=S1(=O)CC2CC1C2 | 205.235 | 44.6763 | -1.7212 | 5 | 2 | 24 | 83.47 |
NC(=S)N1CC(CC=NO)=CC1=O | NC(=S)N1CC(CC=NO)=CC1=O | true | CCCCC1CC(C)C(C(C)C)C1 | O=C1C=CCN1 | 199.235 | 51.4769 | -0.1513 | 4 | 2 | 22 | 78.92 |
CCC1C2C=CC3CS(=O)(=O)CC123 | CCC1C2C=CC3CS(=O)(=O)CC321 | false | CCC1C2CCC3CC(C)(C)CC312 | O=S1(=O)CC2C=CC3CC32C1 | 198.287 | 50.9878 | 1.2432 | 2 | 0 | 27 | 34.14 |
CC(C)(NC1=CSC=C1CN)C=C | C=CC(C)(C)Nc1cscc1CN | false | CCC1CCCC1CC(C)(C)CC | c1ccsc1 | 196.319 | 60.1091 | 2.5833 | 3 | 2 | 29 | 38.05 |
NC1=C(Cl)C2=C(S1)C(NC=N)=CC2 | N=CNC1=CCc2c1sc(N)c2Cl | false | CCCC1CCC2C(C)C(C)CC12 | C1=Cc2sccc2C1 | 213.693 | 57.3418 | 2.07737 | 3 | 3 | 21 | 61.9 |
CN1SC(=O)N=C1CNC1CNC1 | Cn1sc(=O)nc1CNC1CNC1 | false | CC1CC(C)C(CCC2CCC2)C1 | O=c1nc(CNC2CNC2)[nH]s1 | 200.267 | 50.8524 | -1.0968 | 6 | 2 | 25 | 58.95 |
NC=C(N1C=CC=C1)S(=O)(=O)C#N | N#CS(=O)(=O)C(=CN)n1cccc1 | false | CCC(C1CCCC1)C(C)(C)CC | c1cc[nH]c1 | 197.219 | 47.4252 | 0.09858 | 5 | 1 | 20 | 88.88 |
NS(=O)(=O)C1=CCC2=C1C=C(O)S2 | NS(=O)(=O)C1=CCc2sc(O)cc21 | false | CC1CC2CCC(C(C)(C)C)C2C1 | C1=Cc2ccsc2C1 | 217.271 | 50.772 | 0.6392 | 4 | 2 | 20 | 80.39 |
CNN1SN=C(OCC=C)C1=NC | C=CCOc1nsn(NC)c1=NC | false | CCCCC1CCC(CC)C1CC | N=c1cns[nH]1 | 200.267 | 52.5677 | 0.2132 | 6 | 1 | 25 | 51.44 |
COC(=O)C1NN=CC2=C1C=CS2 | COC(=O)C1NN=Cc2sccc21 | false | CCC(C)C1CCCC2CCCC21 | C1=NNCc2ccsc21 | 196.231 | 49.8057 | 0.8993 | 5 | 1 | 21 | 50.69 |
CC1CC(C1)C1(CNC(=S)N1)C#N | CC1CC(C2(C#N)CNC(=S)N2)C1 | false | CCC1(C2CC(C)C2)CCC(C)C1 | S=C1NCC(C2CCC2)N1 | 195.291 | 53.9684 | 0.77258 | 2 | 2 | 26 | 47.85 |
CCC=C(C#CC)C1=CSC(N)=N1 | CC#CC(=CCC)c1csc(N)n1 | false | CCCC(CCC)C1CCC(C)C1 | c1cscn1 | 192.287 | 58.2444 | 2.542 | 3 | 1 | 25 | 38.91 |
COC1CC(C)(C1O)C1=CSN=N1 | COC1CC(C)(c2csnn2)C1O | false | CCC1CC(C)(C2CCCC2)C1C | c1snnc1C1CCC1 | 200.263 | 48.6818 | 0.5754 | 5 | 1 | 25 | 55.24 |
CCCC1=NSN(C(=C)C#N)C1=N | C=C(C#N)n1snc(CCC)c1=N | false | CCCC1CCC(C(C)CC)C1C | N=c1cns[nH]1 | 194.263 | 50.8967 | 1.37085 | 5 | 1 | 23 | 65.46 |
CC1N=C2C(C(C)=CN2O)S1(=O)=O | CC1=CN(O)C2=NC(C)S(=O)(=O)C12 | false | CC1CC(C)C2C1CC(C)C2(C)C | O=S1(=O)CN=C2NC=CC21 | 202.235 | 46.9873 | 0.1365 | 5 | 1 | 23 | 69.97 |
CC(=C)C(=C)C1=COC=C(Cl)C1=O | C=C(C)C(=C)c1cocc(Cl)c1=O | false | CC(C)C(C)C1CCCC(C)C1C | O=c1ccocc1 | 196.633 | 53.836 | 2.8825 | 2 | 0 | 22 | 30.21 |
O=C1CC=CCNC2=CSC(C1)=C2 | O=C1CC=CCNc2csc(c2)C1 | false | CC1CCCCCC2CCC(C1)C2 | O=C1CC=CCNc2csc(c2)C1 | 193.271 | 55.2767 | 2.2315 | 3 | 1 | 24 | 29.1 |
OC1CCN2NC3=C(SN=C3)N=C12 | OC1CCN2Nc3cnsc3N=C12 | false | CC1CCC2CC3CCCC3CC12 | c1nsc2c1NN1CCCC1=N2 | 196.235 | 50.1615 | 0.5802 | 6 | 2 | 21 | 60.75 |
CC1=NSC2=C1C1CC2C=CCO1 | Cc1nsc2c1C1CC2C=CCO1 | false | CC1CCC2C3CCCCC(C3)C12 | C1=CC2CC(OC1)c1cnsc12 | 193.271 | 52.042 | 2.56632 | 3 | 0 | 24 | 22.12 |
NS(=O)(=O)CCC1CC(C1)NC=N | N=CNC1CC(CCS(N)(=O)=O)C1 | false | CCCC1CC(CCC(C)(C)C)C1 | C1CCC1 | 205.283 | 51.0226 | -0.35973 | 3 | 3 | 28 | 96.04 |
CN1N=CCC1CCC1=NSC=C1 | CN1N=CCC1CCc1ccsn1 | false | CC1CCCC1CCC1CCCC1 | C1=NNC(CCc2ccsn2)C1 | 195.291 | 55.095 | 1.7656 | 4 | 0 | 26 | 28.49 |
O=C1NN=C2C3(CC13)NCS2(=O)=O | O=C1NN=C2C3(CC13)NCS2(=O)=O | true | CC1CCC2C(C)(C)CCC23CC13 | O=C1NN=C2C3(CC13)NCS2(=O)=O | 201.207 | 43.3382 | -1.8361 | 5 | 2 | 20 | 87.63 |
CC1=C2CCC(C#N)=C2NC(=S)N1 | CC1=C2CCC(C#N)=C2NC(=S)N1 | true | CCC1CCC2C(C)CC(C)CC12 | S=C1NC=C2CCC=C2N1 | 191.259 | 53.4424 | 1.30958 | 2 | 2 | 22 | 47.85 |
NNS(=O)(=O)CC1C2OC=NOC12 | NNS(=O)(=O)CC1C2OC=NOC12 | true | CCC(C)(C)CC1C2CCCCC21 | C1=NOC2CC2O1 | 207.211 | 42.8379 | -1.8634 | 6 | 2 | 22 | 103.01 |
CON=C1OC=C2N1C=NC=C2Cl | CON=c1occ2c(Cl)cncn12 | false | CCCC1CCC2C(C)CCCC12 | N=c1occ2ccncn12 | 199.597 | 45.04 | 1.0428 | 5 | 0 | 19 | 52.03 |
O=S1(=O)CC=COC2=NNC(O1)=C2 | O=S1(=O)CC=COc2cc([nH]n2)O1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC=COc2cc([nH]n2)O1 | 202.191 | 42.7705 | 0.0244 | 5 | 1 | 19 | 81.28 |
NCC1C(CN)C1NC1=NC=CS1 | NCC1C(CN)C1Nc1nccs1 | false | CCC1C(CC)C1CC1CCCC1 | c1csc(NC2CC2)n1 | 198.295 | 54.6135 | 0.087 | 5 | 3 | 27 | 76.96 |
CC=CCC=CC1C(O)CS1(=O)=O | CC=CCC=CC1C(O)CS1(=O)=O | true | CCCCCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 202.275 | 52.1526 | 0.6667 | 3 | 1 | 27 | 54.37 |
CCC(=C)OS(=O)(=O)C1=NN=NO1 | C=C(CC)OS(=O)(=O)c1nnno1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1nnno1 | 205.195 | 39.7948 | 0.0936 | 7 | 0 | 20 | 95.18 |
CC(CO)=C(CO)C1=CN=C(C)S1 | CC(CO)=C(CO)c1cnc(C)s1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 199.275 | 53.6166 | 1.20962 | 4 | 2 | 26 | 53.35 |
NC1=C(SC(=O)N1)C1COCOC1 | Nc1[nH]c(=O)sc1C1COCOC1 | false | CC1CC(C)C(C2CCCCC2)C1 | O=c1[nH]cc(C2COCOC2)s1 | 202.235 | 48.8641 | 0.1065 | 5 | 2 | 23 | 77.34 |
O=S1(=O)CC2NCC22C=CN=C2N1 | O=S1(=O)CC2NCC23C=CN=C3N1 | false | CC1(C)CC2CCCC23CCC3C1 | O=S1(=O)CC2NCC23C=CN=C3N1 | 199.235 | 47.7212 | -1.1966 | 4 | 2 | 22 | 70.56 |
ON=C1NC2=C(S1)C(C#C)C(=N)N2 | C#CC1C(=N)Nc2[nH]c(=NO)sc21 | false | CCC1CC2CC(C)C(CC)C2C1 | N=C1Cc2sc(=N)[nH]c2N1 | 194.219 | 48.9426 | 0.48567 | 4 | 4 | 19 | 84.26 |
CC=CC1C2CN2N2C1CS2(=O)=O | CC=CC1C2CN2N2C1CS2(=O)=O | true | CCCC1C2CC2C2C1CC2(C)C | O=S1(=O)CC2CC3CN3N21 | 200.263 | 48.2118 | -0.1945 | 3 | 0 | 25 | 40.39 |
S=C1NCC2CC(O2)C2=CN1C=N2 | S=C1NCC2CC(O2)c2cn1cn2 | false | CC1CCC2CC(C2)C2CCC1C2 | S=C1NCC2CC(O2)c2cn1cn2 | 195.247 | 50.4567 | 0.4493 | 4 | 1 | 22 | 39.08 |
COC1=C(Cl)C(SN1)=NNCC#C | C#CCNN=c1s[nH]c(OC)c1Cl | false | CCCCCC1CCC(CC)C1C | N=c1cc[nH]s1 | 217.681 | 52.6304 | 0.7767 | 4 | 2 | 21 | 49.41 |
ON1CCC2C(NC2S1(=O)=O)C=C | C=CC1NC2C1CCN(O)S2(=O)=O | false | CCC1CC2C1CCC(C)C2(C)C | O=S1(=O)NCCC2CNC21 | 204.251 | 46.428 | -0.4888 | 4 | 2 | 25 | 69.64 |
CC1=NC(C2CC=CO2)=C(S1)C=O | Cc1nc(C2CC=CO2)c(C=O)s1 | false | CCC1CC(C)CC1C1CCCC1 | C1=COC(c2cscn2)C1 | 195.243 | 49.8215 | 2.23912 | 4 | 0 | 22 | 39.19 |
CCC(C)(CO)NNS(=O)(=O)OC | CCC(C)(CO)NNS(=O)(=O)OC | true | CCC(C)(C)CCC(C)(CC)CC | 212.271 | 47.982 | -0.8672 | 5 | 3 | 29 | 87.66 |
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