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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1SN=C2NC(C)C(C=C)N12 | C=CC1C(C)Nc2nsc(=NC)n21 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1snc2n1CCN2 | 196.279 | 53.9097 | 1.0162 | 5 | 1 | 25 | 42.21 |
CN=C(NC=O)NC1=NC=C(C)S1 | CN=C(NC=O)Nc1ncc(C)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 198.251 | 53.0324 | 0.59522 | 4 | 2 | 23 | 66.38 |
CC=CN1C=CCN=CNS1(=O)=O | CC=CN1C=CCN=CNS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)NC=CCN=CN1 | 201.251 | 51.2075 | 0.212 | 3 | 1 | 24 | 61.77 |
NC(=N)CC1=CCN(C=C)C(=S)N1 | C=CN1CC=C(CC(=N)N)NC1=S | false | CCC1CCC(CC(C)C)CC1C | S=C1NC=CCN1 | 196.279 | 57.2508 | 0.52997 | 2 | 3 | 25 | 65.14 |
CC1=CNC(=S)NOC(OC1)C#C | C#CC1OCC(C)=CNC(=S)NO1 | false | CCC1CCC(C)CCC(C)CC1 | S=C1NC=CCOCON1 | 198.247 | 52.2844 | 0.2754 | 3 | 2 | 23 | 42.52 |
CC1=C(O)SC2=C1CN1C(C#C)C21 | C#CC1C2c3sc(O)c(C)c3CN12 | false | CCC1C2CC3C(C)C(C)CC3C12 | c1cc2c(s1)C1CN1C2 | 191.255 | 51.6258 | 1.63422 | 3 | 1 | 22 | 23.24 |
CCON=C1SN(NCC#N)C=C1 | CCON=c1ccn(NCC#N)s1 | false | CCCCC1CCC(CCCC)C1 | N=c1cc[nH]s1 | 198.251 | 49.3387 | 0.46888 | 6 | 1 | 23 | 62.34 |
CCC1OCC2(NC12)C1=CC=NS1 | CCC1OCC2(c3ccns3)NC12 | false | CCC1CCC2(C3CCCC3)CC12 | c1cc(C23COCC2N3)sn1 | 196.275 | 50.7467 | 1.119 | 4 | 1 | 25 | 44.06 |
CCC1=CCCNC2=CSC=C2C1 | CCC1=CCCNc2cscc2C1 | false | CCC1CCCCC2CCCC2C1 | C1=CCc2cscc2NCC1 | 193.315 | 59.5037 | 3.4426 | 2 | 1 | 28 | 12.03 |
CC1(O)CCC1OS(=O)(=O)OC=C | C=COS(=O)(=O)OC1CCC1(C)O | false | CCCC(C)(C)CC1CCC1(C)C | C1CCC1 | 208.235 | 44.9326 | 0.3213 | 5 | 1 | 25 | 72.83 |
CCN=C1SNC(=C1)C#CCC=C | C=CCC#Cc1cc(=NCC)s[nH]1 | false | CCCCCC1CCC(CCC)C1 | N=c1cc[nH]s1 | 192.287 | 56.4657 | 1.9244 | 2 | 1 | 25 | 28.15 |
CN(C)CC#CC(=C)C1=NSN=N1 | C=C(C#CCN(C)C)c1nnsn1 | false | CC(C)CCCC(C)C1CCCC1 | c1nnsn1 | 194.263 | 53.068 | 0.5113 | 5 | 0 | 23 | 41.91 |
CCC1=NSN=C1CN(C)CCO | CCc1nsnc1CN(C)CCO | false | CCCC(C)CC1CCCC1CC | c1cnsn1 | 201.295 | 52.7068 | 0.5246 | 5 | 1 | 28 | 49.25 |
C=CS(=O)(=O)NC1(C=NN=C1)C#C | C#CC1(NS(=O)(=O)C=C)C=NN=C1 | false | CCC(C)(C)CC1(CC)CCCC1 | C1=NN=CC1 | 197.219 | 50.8005 | -0.5085 | 4 | 1 | 20 | 70.89 |
COC=CC1N(O)S(=O)(=O)C=C1C | COC=CC1C(C)=CS(=O)(=O)N1O | false | CCCCC1C(C)CC(C)(C)C1C | O=S1(=O)C=CCN1 | 205.235 | 46.2393 | 0.4535 | 4 | 1 | 24 | 66.84 |
CN1C(=S)NC(=C)C11COC2CC12 | C=C1NC(=S)N(C)C12COC1CC12 | false | CC1CC(C)C2(CCC3CC32)C1C | C=C1NC(=S)NC12COC1CC12 | 196.275 | 53.2147 | 0.4775 | 2 | 1 | 25 | 24.5 |
NCC1C=CC(N)CONS1(=O)=O | NCC1C=CC(N)CONS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | O=S1(=O)CC=CCCON1 | 207.255 | 47.9653 | -1.9382 | 5 | 3 | 26 | 107.44 |
NC1C=COCC1C1=NNC(=O)S1 | NC1C=COCC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1[nH]nc(C2CC=COC2)s1 | 199.235 | 48.5431 | -0.2138 | 5 | 2 | 22 | 81 |
O=C1NNCCC23NC(=S)NC2C13 | O=C1NNCCC23NC(=S)NC2C13 | true | CC1CC2C3C(C)CCCCC23C1 | O=C1NNCCC23NC(=S)NC2C13 | 198.251 | 49.6408 | -1.7742 | 3 | 4 | 23 | 65.19 |
CC1C=C(C)CC(N)=C1S(O)(=O)=O | CC1=CC(C)C(S(=O)(=O)O)=C(N)C1 | false | CC1CC(C)C(C(C)(C)C)C(C)C1 | C1=CCC=CC1 | 203.263 | 50.3 | 1.0306 | 3 | 2 | 26 | 80.39 |
CCCCS(=O)(=O)NCCCOC | CCCCS(=O)(=O)NCCCOC | true | CCCCCCC(C)(C)CCCC | 209.311 | 53.1905 | 0.7424 | 3 | 1 | 32 | 55.4 | |
CC1(C)C(=O)C=CC11CNC(=S)N1 | CC1(C)C(=O)C=CC12CNC(=S)N2 | false | CC1CCC2(CCC(C)C2(C)C)C1 | O=C1C=CC2(CNC(=S)N2)C1 | 196.275 | 54.3954 | 0.368 | 2 | 2 | 25 | 41.13 |
CC1CCCC1C(=C)NC(=S)NO | C=C(NC(=S)NO)C1CCCC1C | false | CCC(C)CC(C)C1CCCC1C | C1CCCC1 | 200.307 | 56.3009 | 1.7896 | 2 | 3 | 29 | 44.29 |
CC1=NN=C(C1)C1=C(SC=C1)C=O | CC1=NN=C(c2ccsc2C=O)C1 | false | CCC1CCCC1C1CCC(C)C1 | C1=NN=C(c2ccsc2)C1 | 192.243 | 53.9695 | 2.1293 | 4 | 0 | 21 | 41.79 |
ONC(=S)N1N=CC2=C1CCC2O | ONC(=S)n1ncc2c1CCC2O | false | CCC(C)C1CCC2C(C)CCC12 | c1n[nH]c2c1CCC2 | 199.235 | 48.426 | -0.0255 | 5 | 3 | 22 | 70.31 |
CC1CC(O)CCC=CCS1(=O)=O | CC1CC(O)CCC=CCS1(=O)=O | true | CC1CCCCCC(C)(C)C(C)C1 | O=S1(=O)CC=CCCCCC1 | 204.291 | 52.2466 | 0.8907 | 3 | 1 | 29 | 54.37 |
CC1CC(=C)OCC2=CC(O1)=NS2 | C=C1CC(C)Oc2cc(sn2)CO1 | false | CC1CCC2CCC(CC(C)C1)C2 | C=C1CCOc2cc(sn2)CO1 | 197.259 | 50.75 | 2.3444 | 4 | 0 | 24 | 31.35 |
CC(NN=CC#N)C1=NSC=C1C | Cc1csnc1C(C)NN=CC#N | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 194.263 | 52.5067 | 1.6115 | 5 | 1 | 23 | 61.07 |
NN1C=C2SC(=O)N(C=C)C2=C1N | C=Cn1c(=O)sc2cn(N)c(N)c21 | false | CCC1C(C)CC2CC(C)C(C)C21 | O=c1[nH]c2c[nH]cc2s1 | 196.235 | 55.0248 | 0.261 | 6 | 2 | 21 | 78.97 |
CC1=COC(C)=C(CC1)NC(N)=S | CC1=COC(C)=C(NC(N)=S)CC1 | false | CC(C)CC1CCC(C)CCC1C | C1=COC=CCC1 | 198.291 | 56.6971 | 1.7653 | 2 | 2 | 27 | 47.28 |
COC1=NNS(=O)(=O)C(=C)C1=CN | C=C1C(=CN)C(OC)=NNS1(=O)=O | false | CCC1CCC(C)(C)C(C)C1CC | C=C1C=NNS(=O)(=O)C1=C | 203.223 | 47.9099 | -0.7644 | 5 | 2 | 22 | 93.78 |
CC1(CC(=N)NS(=O)(=O)CN1)C=O | CC1(C=O)CC(=N)NS(=O)(=O)CN1 | false | CCC1(C)CCC(C)(C)CC(C)C1 | N=C1CCNCS(=O)(=O)N1 | 205.239 | 46.8709 | -1.20853 | 5 | 3 | 24 | 99.12 |
ON=CN1C=C(N=N1)C1=CSC=C1 | ON=Cn1cc(-c2ccsc2)nn1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(-c2c[nH]nn2)cs1 | 194.219 | 49.0115 | 1.2722 | 6 | 1 | 19 | 63.3 |
CN1SC2=C(C3CN2CC3=C)C1=N | C=C1CN2CC1c1c2sn(C)c1=N | false | CC1CC2C3CC(C)C(C3)C2C1C | C=C1CN2CC1c1c2s[nH]c1=N | 193.275 | 53.2387 | 1.03947 | 4 | 1 | 24 | 32.02 |
CC1CNC(=O)C2=C1C(C)=C(N)S2 | Cc1c(N)sc2c1C(C)CNC2=O | false | CC1CC2C(C)CCC(C)C2C1C | O=C1NCCc2ccsc21 | 196.275 | 54.2166 | 1.48562 | 3 | 2 | 25 | 55.12 |
CNCC1=C(SN=C1C(N)=O)C=C | C=Cc1snc(C(N)=O)c1CNC | false | CCCC1C(CC)CCC1C(C)C | c1cnsc1 | 197.263 | 53.4866 | 0.6044 | 4 | 2 | 24 | 68.01 |
CNC=C1C2CC2(C)C(=O)S1(=O)=O | CNC=C1C2CC2(C)C(=O)S1(=O)=O | true | CCCC1C2CC2(C)C(C)C1(C)C | C=C1C2CC2C(=O)S1(=O)=O | 201.247 | 47.2835 | 0.0284 | 4 | 1 | 24 | 63.24 |
OC=CC1=C2CC(=C)OC(S2)=C1Cl | C=C1Cc2sc(c(Cl)c2C=CO)O1 | false | CCCC1C2CC(C)CC(C2)C1C | C=C1Cc2ccc(s2)O1 | 214.673 | 54.4638 | 3.3788 | 3 | 1 | 20 | 29.46 |
C=NOS(=O)(=O)CC1CC2CC2O1 | C=NOS(=O)(=O)CC1CC2CC2O1 | true | CCCC(C)(C)CC1CC2CC2C1 | C1CC2CC2O1 | 205.235 | 45.8058 | 0.1258 | 5 | 0 | 24 | 64.96 |
CC1=CN(C(=O)C1)C1=NSC(C)=N1 | CC1=CN(c2nsc(C)n2)C(=O)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=C1CC=CN1c1ncsn1 | 195.247 | 50.506 | 1.48702 | 4 | 0 | 22 | 46.09 |
C=CC1CCCC(OS1(=O)=O)C#C | C#CC1CCCC(C=C)S(=O)(=O)O1 | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)CCCCCO1 | 200.259 | 50.4618 | 1.0731 | 3 | 0 | 25 | 43.37 |
CC1OC(CO)=CCC2=C1N=CS2 | CC1OC(CO)=CCc2scnc21 | false | CCC1CCC2CCCC2C(C)C1 | C1=COCc2ncsc2C1 | 197.259 | 50.4868 | 1.653 | 4 | 1 | 24 | 42.35 |
CC(=C)CC1=CSC(OC=NN)=C1 | C=C(C)Cc1csc(OC=NN)c1 | false | CCCCC1CCC(CC(C)C)C1 | c1ccsc1 | 196.275 | 56.1444 | 2.1475 | 4 | 1 | 25 | 47.61 |
COC1=CC(NC=O)C2=C1SN=N2 | COC1=CC(NC=O)c2nnsc21 | false | CCCC1CC(CC)C2CCCC12 | C1=Cc2snnc2C1 | 197.219 | 46.8357 | 0.3261 | 5 | 1 | 20 | 64.11 |
CC1=C(SC(=N)N1)C1CCC1C#C | C#CC1CCC1c1sc(=N)[nH]c1C | false | CCC1CCC1C1CC(C)CC1C | N=c1[nH]cc(C2CCC2)s1 | 192.287 | 53.5594 | 1.99089 | 2 | 2 | 25 | 39.64 |
CC1=CC(=O)CC1CN(O)C(N)=S | CC1=CC(=O)CC1CN(O)C(N)=S | true | CC1CC(C)C(CC(C)C(C)C)C1 | O=C1C=CCC1 | 200.263 | 52.1489 | 0.4565 | 3 | 2 | 25 | 66.56 |
CC(O)C=C1CC(=O)C2=CSC=C12 | CC(O)C=C1CC(=O)c2cscc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1CC(=O)c2cscc21 | 194.255 | 52.9243 | 2.0987 | 3 | 1 | 23 | 37.3 |
CC1=C(C)C(Cl)=C(C(=N)O1)[N+]([O-])=O | Cc1oc(=N)c([N+](=O)[O-])c(Cl)c1C | false | CC(C)C1C(C)CC(C)C(C)C1C | N=c1cccco1 | 202.597 | 45.7011 | 1.93751 | 4 | 1 | 20 | 80.13 |
OCC1=CCC2=NC=C(CNC1)S2 | OCC1=CCc2ncc(s2)CNC1 | false | CCC1CCCC2CCC(CC1)C2 | C1=CCc2ncc(s2)CNC1 | 196.275 | 52.6935 | 0.7075 | 4 | 2 | 25 | 45.15 |
CCS(=O)(=O)C=C(N)OC1CNC1 | CCS(=O)(=O)C=C(N)OC1CNC1 | true | CCC(C)(C)CC(C)CC1CCC1 | C1CNC1 | 206.267 | 49.4739 | -0.8329 | 5 | 2 | 27 | 81.42 |
NCC#CCC1=NCS(=O)(=O)NN1 | NCC#CCC1=NCS(=O)(=O)NN1 | true | CCCCCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNN1 | 202.239 | 48.9406 | -1.8678 | 5 | 3 | 23 | 96.58 |
C=C1CNCC11C2CC(C2)S1(=O)=O | C=C1CNCC12C1CC(C1)S2(=O)=O | false | CC1CCCC12C1CC(C1)C2(C)C | C=C1CNCC12C1CC(C1)S2(=O)=O | 199.275 | 50.1725 | 0.0916 | 3 | 1 | 26 | 46.17 |
CC12CC(CNN3C(=O)SC=C13)N2 | CC12CC(CNn3c1csc3=O)N2 | false | CC1CCC2C1CCC1CC2(C)C1 | O=c1scc2n1NCC1CC2N1 | 197.263 | 51.6994 | 0.044 | 5 | 2 | 24 | 46.06 |
OC1CCC1S(=O)(=O)C1=CN=NS1 | O=S(=O)(c1cnns1)C1CCC1O | false | CC1CCC1C(C)(C)C1CCCC1 | O=S(=O)(c1cnns1)C1CCC1 | 220.275 | 46.1236 | -0.1649 | 6 | 1 | 21 | 80.15 |
COC1=NC2=C(S1)C=CN(N2)C=N | COc1nc2c(s1)C=CN(C=N)N2 | false | CCC1CCC2CC(CC)CC2C1 | C1=Cc2scnc2NN1 | 196.235 | 51.9454 | 1.37197 | 5 | 2 | 21 | 61.24 |
NC1=CC=C(S1)C(O)CC=CC=C | C=CC=CCC(O)c1ccc(N)s1 | false | CCCCCC(C)C1CCC(C)C1 | c1ccsc1 | 195.287 | 57.6452 | 2.496 | 3 | 2 | 26 | 46.25 |
OC1C2C3NC3C3NNC(=S)NC123 | OC1C2C3NC3C3NNC(=S)NC132 | false | CC1CCC2C3CC3C3C(C)C23C1 | S=C1NNC2C3NC3C3CC32N1 | 198.251 | 48.7326 | -2.5792 | 4 | 5 | 23 | 78.26 |
CCC1CC(=C)OC=C(C)S1(=O)=O | C=C1CC(CC)S(=O)(=O)C(C)=CO1 | false | CCC1CC(C)CCC(C)C1(C)C | C=C1CCS(=O)(=O)C=CO1 | 202.275 | 51.5978 | 1.9751 | 3 | 0 | 27 | 43.37 |
CC1=CC2C(O)S(=O)(=O)OC22CC12 | CC1=CC2C(O)S(=O)(=O)OC23CC13 | false | CC1CC2C(C)C(C)(C)CC23CC13 | O=S1(=O)CC2C=CC3CC32O1 | 202.231 | 44.0966 | -0.0004 | 4 | 1 | 23 | 63.6 |
CON=C1NC(=O)CC(C)S1(=O)=O | CON=C1NC(=O)CC(C)S1(=O)=O | true | CCCC1CC(C)CC(C)C1(C)C | N=C1NC(=O)CCS1(=O)=O | 206.223 | 45.5855 | -0.773 | 5 | 1 | 23 | 84.83 |
CC(C)C1=CSN=C1C1=CC=CC1 | CC(C)c1csnc1C1=CC=CC1 | false | CC(C)C1CCCC1C1CCCC1 | C1=CCC(c2ccsn2)=C1 | 191.299 | 57.937 | 3.6098 | 2 | 0 | 26 | 12.89 |
CC#CC1C2CC2CNNS1(=O)=O | CC#CC1C2CC2CNNS1(=O)=O | true | CCCC1C2CC2CCCC1(C)C | O=S1(=O)CC2CC2CNN1 | 200.263 | 48.8932 | -0.548 | 3 | 2 | 25 | 58.2 |
O=CN1OC2(CC=CS2(=O)=O)C=C1 | O=CN1C=CC2(CC=CS2(=O)=O)O1 | false | CCC1CCC2(CCCC2(C)C)C1 | O=S1(=O)C=CCC12C=CNO2 | 201.203 | 43.5358 | -0.0678 | 4 | 0 | 20 | 63.68 |
NCCOC1COC2=C1C(N)=NS2 | NCCOC1COc2snc(N)c21 | false | CCCCC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 201.251 | 49.7688 | 0.1341 | 6 | 2 | 24 | 83.39 |
C=CCC1=C(NSC1=O)C#CC=C | C=CC#Cc1[nH]sc(=O)c1CC=C | false | CCCCC1CCC(C)C1CCC | O=c1cc[nH]s1 | 191.255 | 55.9157 | 1.7024 | 2 | 1 | 22 | 32.86 |
CC1C2OCOC1C2C1=CSN=C1 | CC1C2OCOC1C2c1cnsc1 | false | CC1C2CCCC1C2C1CCCC1 | c1nscc1C1C2CC1OCO2 | 197.259 | 48.632 | 1.6179 | 4 | 0 | 24 | 31.35 |
NC1C2NS(=O)(=O)C2(N)CC1C=C | C=CC1CC2(N)C(NS2(=O)=O)C1N | false | CCC1CC2(C)C(CC2(C)C)C1C | O=S1(=O)NC2CCCC21 | 203.267 | 49.0413 | -1.5238 | 4 | 3 | 26 | 98.21 |
CN1C(=O)C(C)=CC(N)=C(Cl)C1=O | Cc1cc(N)c(Cl)c(=O)n(C)c1=O | false | CC1CC(C)C(C)C(C)C(C)C1C | O=c1ccccc(=O)[nH]1 | 200.625 | 52.1124 | 0.28952 | 4 | 1 | 22 | 65.09 |
C=CCC1=NCCC2=CC(=O)SN12 | C=CCC1=NCCc2cc(=O)sn21 | false | CCCC1CCCC2CC(C)CC12 | O=c1cc2n(s1)C=NCC2 | 194.259 | 54.797 | 1.2886 | 4 | 0 | 23 | 34.36 |
COC1=CSC(N2CC2C=O)=C1N | COc1csc(N2CC2C=O)c1N | false | CCC1CCC(C2CC2CC)C1C | c1csc(N2CC2)c1 | 198.247 | 52.4814 | 0.7264 | 5 | 1 | 23 | 55.33 |
CC1=NC2=C(SN=N2)C=CCN1O | CC1=Nc2nnsc2C=CCN1O | false | CC1CCCC2CCCC2CC1C | C1=Cc2snnc2N=CNC1 | 196.235 | 50.2045 | 1.306 | 6 | 1 | 21 | 61.61 |
CC1N2N3SC(=O)N=C3CCC12C | CC1N2n3sc(=O)nc3CCC12C | false | CC1CC2CCC3(C)C(C)C3C2C1 | O=c1nc2n(s1)N1CC1CC2 | 197.263 | 50.779 | 0.3498 | 5 | 0 | 24 | 37.9 |
CCC1=NCC=CCCN1C(N)=S | CCC1=NCC=CCCN1C(N)=S | true | CCC1CCCCCCC1C(C)C | C1=CCN=CNCC1 | 197.307 | 59.8414 | 1.3004 | 2 | 1 | 28 | 41.62 |
NCCCN=C1ONC2=C1SC=C2 | NCCCN=c1o[nH]c2ccsc12 | false | CCCCCC1CCC2CCCC12 | N=c1o[nH]c2ccsc12 | 197.263 | 52.5431 | 1.0719 | 4 | 2 | 24 | 67.31 |
O=S1(=O)C=CC2=CC3=C(OC=N3)N12 | O=S1(=O)C=Cc2cc3ncoc3n21 | false | CC1(C)CCC2CC3CCCC3C21 | O=S1(=O)C=Cc2cc3ncoc3n21 | 196.187 | 45.3508 | 0.7915 | 5 | 0 | 17 | 65.1 |
OC12CNC(CS1(=O)=O)C2=NN=C | C=NN=C1C2CS(=O)(=O)C1(O)CN2 | false | CCCC1C2CCC1(C)C(C)(C)C2 | N=C1C2CS(=O)(=O)C1CN2 | 203.223 | 47.5113 | -1.8682 | 6 | 2 | 22 | 91.12 |
CN1C=C2COC3=C(N=NS3)C2=N1 | Cn1cc2c(n1)-c1nnsc1OC2 | false | CC1CC2CCC3CCCC3C2C1 | c1[nH]nc2c1COc1snnc1-2 | 194.219 | 46.443 | 0.831 | 6 | 0 | 19 | 52.83 |
O=S1(=O)C(CC#C)CN1CCC#C | C#CCCN1CC(CC#C)S1(=O)=O | false | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCN1 | 197.259 | 51.1808 | 0.047 | 2 | 0 | 24 | 37.38 |
ONS(=O)(=O)C1=CN=NC2=C1OC2 | O=S(=O)(NO)c1cnnc2c1OC2 | false | CCC(C)(C)C1CCCC2CCC21 | c1cc2c(nn1)CO2 | 203.179 | 38.472 | -0.9635 | 6 | 2 | 18 | 101.41 |
CCC1=C(Cl)C=C(S1)C1=CC=NS1 | CCc1sc(-c2ccns2)cc1Cl | false | CCC1CC(C2CCCC2)CC1C | c1csc(-c2ccns2)c1 | 229.757 | 59.815 | 4.0874 | 3 | 0 | 21 | 12.89 |
CS(=O)(=O)NC(C(O)C=C)C1CC1 | C=CC(O)C(NS(C)(=O)=O)C1CC1 | false | CCC(C)C(CC(C)(C)C)C1CC1 | C1CC1 | 205.279 | 50.6953 | -0.1389 | 3 | 2 | 28 | 66.4 |
CC(=N)N1CC=CCCCNC1=S | CC(=N)N1CC=CCCCNC1=S | true | CC(C)C1CCCCCCCC1C | S=C1NCC=CCCCN1 | 197.307 | 59.0814 | 1.51007 | 2 | 2 | 28 | 39.12 |
CN1CCC(CN)C2=C1SC(O)=C2 | CN1CCC(CN)c2cc(O)sc21 | false | CCC1CCC(C)C2CC(C)CC12 | c1cc2c(s1)NCCC2 | 198.291 | 55.6662 | 1.3359 | 4 | 2 | 27 | 49.49 |
CCCN(CCS(=O)(=O)NO)C=N | CCCN(C=N)CCS(=O)(=O)NO | false | CCCC(CC)CCC(C)(C)CC | 209.271 | 49.3567 | -0.38593 | 4 | 3 | 28 | 93.49 | |
CC1(C#C)C2CN1CC(=C)S2(=O)=O | C#CC1(C)C2CN1CC(=C)S2(=O)=O | false | CCC1(C)C2CC(C)C(C)(C)C1C2 | C=C1CN2CC(C2)S1(=O)=O | 197.259 | 50.6588 | 0.0046 | 3 | 0 | 24 | 37.38 |
CC1C=CC2=C1CC1=C(O2)SC=C1 | CC1C=CC2=C1Cc1ccsc1O2 | false | CC1CCC2CC3CCCC3CC12 | C1=CC2=C(C1)Cc1ccsc1O2 | 190.267 | 53.981 | 3.143 | 2 | 0 | 23 | 9.23 |
CCC(C=CC)C1=CSC=C1CO | CC=CC(CC)c1cscc1CO | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 196.315 | 58.0878 | 3.3101 | 2 | 1 | 29 | 20.23 |
O=S1(=O)OC2=CC3C1C1CCC2N31 | O=S1(=O)OC2=CC3C1C1CCC2N31 | true | CC1(C)CC2CC3C4C2CCC4C31 | O=S1(=O)OC2=CC3C1C1CCC2N31 | 199.231 | 44.3128 | -0.1723 | 4 | 0 | 22 | 46.61 |
CC1=C2C=CS(=O)(=O)OC2C2OC12 | CC1=C2C=CS(=O)(=O)OC2C2OC12 | true | CC1C2CC2C2CC(C)(C)CCC12 | O=S1(=O)C=CC2=CC3OC3C2O1 | 200.215 | 44.2938 | 0.3262 | 4 | 0 | 21 | 55.9 |
CC(CS(=O)(=O)N(C)C=O)NN=C | C=NNC(C)CS(=O)(=O)N(C)C=O | false | CCCC(C)CC(C)(C)C(C)CC | 207.255 | 49.7605 | -1.0019 | 5 | 1 | 26 | 78.84 | |
CC1C2(C)CCOC2=CNS1(=O)=O | CC1C2(C)CCOC2=CNS1(=O)=O | true | CC1C(C)(C)CCC2CCCC21C | O=S1(=O)CC2CCOC2=CN1 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
ON=CCC1CCOC2=C1N=CS2 | ON=CCC1CCOc2scnc21 | false | CCCCC1CCCC2CCCC12 | c1nc2c(s1)OCCC2 | 198.247 | 49.8625 | 1.8593 | 5 | 1 | 23 | 54.71 |
CC1NCC2C3N2C1C1=CSN=C31 | CC1NCC2C3c4nscc4C1N23 | false | CC1CCC2C3C4CCCC4C1C23 | c1snc2c1C1CNCC3C2N13 | 193.275 | 50.6877 | 0.9148 | 4 | 1 | 24 | 27.93 |
O=CC1N=C(C#N)N2C1CNC2=S | N#CC1=NC(C=O)C2CNC(=S)N12 | false | CCC1CC(CC)C2C(C)CCC12 | S=C1NCC2CN=CN12 | 194.219 | 49.1277 | -0.95172 | 4 | 1 | 19 | 68.49 |
O=S1(=O)CC=C(C1)OC1=NC=CO1 | O=S1(=O)CC=C(Oc2ncco2)C1 | false | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)CC=C(Oc2ncco2)C1 | 201.203 | 43.8678 | 0.3657 | 5 | 0 | 20 | 69.4 |
CC12CN(C1)C(C2)C1=NNC(=O)S1 | CC12CC(c3n[nH]c(=O)s3)N(C1)C2 | false | CC1CCC(C2CC3(C)CC2C3)C1 | O=c1[nH]nc(C2CC3CN2C3)s1 | 197.263 | 49.7727 | 0.5981 | 4 | 1 | 24 | 48.99 |
CC=COC1CC2=C(CO1)C=CS2 | CC=COC1Cc2sccc2CO1 | false | CCCCC1CCC2CCCC2C1 | c1cc2c(s1)CCOC2 | 196.271 | 52.499 | 2.6971 | 3 | 0 | 25 | 18.46 |
CCC1N(C(N)=S)C(=C)C=C1C#N | C=C1C=C(C#N)C(CC)N1C(N)=S | false | CCC1CC(C)C(C(C)C)C1CC | C=C1C=CCN1 | 193.275 | 55.5394 | 1.28788 | 2 | 1 | 24 | 53.05 |
C=C1C2C3C=C1C1=CC3C2S1(=O)=O | C=C1C2=CC3C4C=C2S(=O)(=O)C4C13 | false | CC1C2CC3C4CC2C(C)(C)C4C13 | C=C1C2=CC3C4C=C2S(=O)(=O)C4C13 | 192.239 | 48.4838 | 1.0393 | 2 | 0 | 21 | 34.14 |
CC1CC(O)CC11CN(N)S1(=O)=O | CC1CC(O)CC12CN(N)S2(=O)=O | false | CC1CC(C)C2(C1)CC(C)C2(C)C | O=S1(=O)NCC12CCCC2 | 206.267 | 46.949 | -0.9649 | 4 | 2 | 27 | 83.63 |
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