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(C)N=C1SN(CCC=C)N=N1 | C=CCCn1nnc(=NC(C)C)s1 | false | CCCCC1CCC(CC(C)C)C1 | N=c1nn[nH]s1 | 198.295 | 53.412 | 1.2248 | 5 | 0 | 27 | 43.07 |
O=CC12CNC3C1N2C1=NSN=C31 | O=CC12CNC3c4nsnc4N1C32 | false | CCC12CCC3C4CCCC4C1C32 | C1NC2c3nsnc3N3C1C23 | 194.219 | 45.7147 | -0.6777 | 6 | 1 | 19 | 57.89 |
CC1N=CN2C1=CN=CNS2(=O)=O | CC1N=CN2C1=CN=CNS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | O=S1(=O)NC=NC=C2CN=CN21 | 200.223 | 48.4235 | -0.5635 | 4 | 1 | 21 | 74.13 |
C#CC1OC1C1=CC2=C(C1)N=NS2 | C#CC1OC1C1=Cc2snnc2C1 | false | CCC1CC1C1CC2CCCC2C1 | C1=C(C2CO2)Cc2nnsc21 | 190.227 | 49.084 | 0.8782 | 4 | 0 | 19 | 38.31 |
CC1COC2=C(SN=C12)N(O)C=N | CC1COc2c1nsc2N(O)C=N | false | CCC(C)C1CCC2C(C)CCC12 | c1snc2c1OCC2 | 199.235 | 49.0732 | 1.44167 | 5 | 2 | 22 | 69.44 |
CC#CC1(NC(N)=S)C2CC1OC2 | CC#CC1(NC(N)=S)C2COC1C2 | false | CCCC1(CC(C)C)C2CCC1C2 | C1OC2CC1C2 | 196.275 | 53.9491 | 0.0004 | 2 | 2 | 25 | 47.28 |
O=S1(=O)CCN=C2C=CNNC2C1 | O=S1(=O)CCN=C2C=CNNC2C1 | true | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)CCN=C2C=CNNC2C1 | 201.251 | 50.1552 | -1.1541 | 5 | 2 | 24 | 70.56 |
CCC1=C(OCC1O)S(=O)(=O)NC | CCC1=C(S(=O)(=O)NC)OCC1O | false | CCC1C(C)CCC1C(C)(C)CC | C1=COCC1 | 207.251 | 47.2553 | -0.4517 | 4 | 2 | 26 | 75.63 |
CC(=O)C(=N)NNC1=C(Cl)C=CN1 | CC(=O)C(=N)NNc1[nH]ccc1Cl | false | CC(C)C(C)CCC1CCCC1C | c1cc[nH]c1 | 200.629 | 50.9688 | 1.15087 | 3 | 4 | 22 | 80.77 |
C#CCC=CC1CC2=NSC=C2N1 | C#CCC=CC1Cc2nscc2N1 | false | CCCCCC1CC2CCCC2C1 | c1snc2c1NCC2 | 190.271 | 55.8187 | 2.0592 | 3 | 1 | 23 | 24.92 |
CNS(=O)(=O)C1C(N)C2=CC=NN12 | CNS(=O)(=O)C1C(N)c2ccnn21 | false | CCC(C)(C)C1C(C)C2CCCC21 | c1cc2n(n1)CC2 | 202.239 | 46.1719 | -1.0557 | 5 | 2 | 23 | 90.01 |
CC1=CC2CC3=CC(=O)SN3C2C1 | CC1=CC2Cc3cc(=O)sn3C2C1 | false | CC1CC2CC3CC(C)CC3C2C1 | O=c1cc2n(s1)C1CC=CC1C2 | 193.271 | 53.184 | 1.9732 | 3 | 0 | 24 | 22 |
CC1=COC(N)=C1C1=C(O)N=NS1 | Cc1coc(N)c1-c1snnc1O | false | CC1CCCC1C1C(C)CCC1C | c1cc(-c2cnns2)co1 | 197.219 | 48.4252 | 1.39432 | 6 | 2 | 20 | 85.17 |
CC1C(=C)C(OS1(=O)=O)=COC=C | C=COC=C1OS(=O)(=O)C(C)C1=C | false | CCCCC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)OC1=C | 202.231 | 47.9718 | 1.2926 | 4 | 0 | 23 | 52.6 |
CN(CCOC=C)N(C)C(=S)NO | C=COCCN(C)N(C)C(=S)NO | false | CCCCCC(C)C(C)C(C)CC | 205.283 | 54.0622 | 0.1888 | 4 | 2 | 28 | 47.97 | |
CON1C(=N)CC(C)CONC1=S | CON1C(=N)CC(C)CONC1=S | true | CCC1C(C)CCCC(C)CC1C | N=C1CCCONC(=S)N1 | 203.267 | 52.0414 | 0.67297 | 4 | 2 | 26 | 57.58 |
CN=CN(C(C)C)S(=O)(=O)CC#N | CN=CN(C(C)C)S(=O)(=O)CC#N | true | CCCC(C(C)C)C(C)(C)CCC | 203.267 | 50.7908 | 0.20828 | 4 | 0 | 26 | 73.53 | |
COC1=C2CN(CCC2=CS1)C=N | COc1scc2c1CN(C=N)CC2 | false | CCC1CCC2CCC(CC)C2C1 | c1scc2c1CCNC2 | 196.275 | 53.7687 | 1.72187 | 3 | 1 | 25 | 36.32 |
CC1COCC(C#C)N(C1)C(N)=S | C#CC1COCC(C)CN1C(N)=S | false | CCC1CCCC(C)CC1C(C)C | C1CNCCOC1 | 198.291 | 56.0954 | 0.2001 | 2 | 1 | 27 | 38.49 |
CC1CC2CC1NN(C=C2)C(N)=S | CC1CC2C=CN(C(N)=S)NC1C2 | false | CC(C)C1CCC2CC(C)C(C2)C1 | C1=CC2CCC(C2)NN1 | 197.307 | 56.5761 | 0.9786 | 2 | 2 | 28 | 41.29 |
CC(C)=CC=CCONC(=S)NN | CC(C)=CC=CCONC(=S)NN | true | CCC(C)CCCCCCC(C)C | 201.295 | 57.5798 | 0.7782 | 3 | 3 | 28 | 59.31 | |
NS(=O)(=O)C=C(C=C)C(=NO)C#N | C=CC(=CS(N)(=O)=O)C(C#N)=NO | false | CCC(CC)C(CC)CC(C)(C)C | 201.207 | 46.2217 | -0.30142 | 5 | 2 | 20 | 116.54 | |
CC1=C(N)OC(=N1)C1=C(C)N=CS1 | Cc1nc(-c2scnc2C)oc1N | false | CC1CC(C2CCCC2C)CC1C | c1coc(-c2cncs2)n1 | 195.247 | 51.4974 | 1.99714 | 5 | 1 | 22 | 64.94 |
CCNC1(CC1)C(N)C1=CC=CS1 | CCNC1(C(N)c2cccs2)CC1 | false | CCCC1(C(C)C2CCCC2)CC1 | c1csc(CC2CC2)c1 | 196.319 | 56.8891 | 1.89 | 3 | 2 | 29 | 38.05 |
CNC1=C2SC=NN2N=C1C#CC | CC#Cc1nn2ncsc2c1NC | false | CCCC1CC2CCCC2C1CC | c1cc2scnn2n1 | 192.247 | 52.9627 | 1.2039 | 5 | 1 | 21 | 42.22 |
NCC=C(CO)OC1CNS1(=O)=O | NCC=C(CO)OC1CNS1(=O)=O | true | CCCC(CC)CC1CCC1(C)C | O=S1(=O)CCN1 | 208.239 | 46.0187 | -1.903 | 5 | 3 | 25 | 101.65 |
NC12C(O)CC1NC1=CSC(O)=C21 | NC12c3c(csc3O)NC1CC2O | false | CC1CCC2CC3CC(C)C3(C)C12 | c1scc2c1NC1CCC21 | 198.247 | 49.8837 | 0.1664 | 5 | 4 | 23 | 78.51 |
CN1C(=N)C(NS1(=O)=O)=CC(O)=O | CN1C(=N)C(=CC(=O)O)NS1(=O)=O | false | CC(C)CC1CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)NC1=N | 205.195 | 43.264 | -1.28803 | 4 | 3 | 20 | 110.56 |
NCC=C1CNS(=O)(=O)C2CNC12 | NCC=C1CNS(=O)(=O)C2CNC12 | true | CCCC1CCC(C)(C)C2CCC12 | C=C1CNS(=O)(=O)C2CNC12 | 203.267 | 49.6386 | -1.8551 | 4 | 3 | 26 | 84.22 |
CC(NN1CCN(C=O)C1=S)C#C | C#CC(C)NN1CCN(C=O)C1=S | false | CCC(C)CC1CCC(CC)C1C | S=C1NCCN1 | 197.263 | 53.5047 | -0.4284 | 3 | 1 | 24 | 35.58 |
CN(C(=S)NC(=C)C#N)S(C)(=O)=O | C=C(C#N)NC(=S)N(C)S(C)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 219.291 | 53.0935 | -0.21042 | 4 | 1 | 22 | 73.2 | |
CC1C=NNCCN(C(N)=S)C1=C | C=C1C(C)C=NNCCN1C(N)=S | false | CC(C)C1CCCCCC(C)C1C | C=C1CC=NNCCN1 | 198.295 | 58.2901 | 0.2708 | 3 | 2 | 27 | 53.65 |
N=C1C=CSN1C=NC1CCNC1 | N=c1ccsn1C=NC1CCNC1 | false | CC1CCCC1CCC1CCCC1 | N=c1ccsn1C=NC1CCNC1 | 196.279 | 53.3284 | 0.26737 | 5 | 2 | 25 | 53.17 |
N=CN1N=CCC2=C1N=C(S2)C=O | N=CN1N=CCc2sc(C=O)nc21 | false | CCC1CC2CCCC(CC)C2C1 | C1=NNc2ncsc2C1 | 194.219 | 50.9602 | 0.91097 | 5 | 1 | 19 | 69.41 |
CC1=NSC2=NC3C(O)C(N12)C3=O | CC1=NSC2=NC3C(=O)C(C3O)N12 | false | CC1CCC2CC3C(C)C(C3C)C12 | O=C1C2CC1N1C=NSC1=N2 | 197.219 | 48.5638 | -0.581 | 6 | 1 | 20 | 65.26 |
CNNC(=N)CC1=C(CN)SC=C1 | CNNC(=N)Cc1ccsc1CN | false | CCCC(C)CC1CCCC1CC | c1ccsc1 | 198.295 | 55.8365 | 0.45057 | 4 | 4 | 27 | 73.93 |
CC(C)(C=C)C(C)(N)S(=O)(=O)NO | C=CC(C)(C)C(C)(N)S(=O)(=O)NO | false | CCC(C)(C)C(C)(C)C(C)(C)CC | 208.283 | 50.4124 | 0.1821 | 4 | 3 | 29 | 92.42 | |
CC1C(C(=O)C=O)C(C)=CS1(=O)=O | CC1=CS(=O)(=O)C(C)C1C(=O)C=O | false | CCC(C)C1C(C)CC(C)(C)C1C | O=S1(=O)C=CCC1 | 202.231 | 46.6998 | 0.0913 | 4 | 0 | 23 | 68.28 |
NC(CO)C=CN1C=C(O)C(Cl)=C1 | NC(C=Cn1cc(O)c(Cl)c1)CO | false | CCC(C)CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 202.641 | 51.498 | 0.6374 | 4 | 3 | 24 | 71.41 |
CCS(=O)(=O)CC=COCC1CC1 | CCS(=O)(=O)CC=COCC1CC1 | true | CCC(C)(C)CCCCCC1CC1 | C1CC1 | 204.291 | 52.1438 | 1.3614 | 3 | 0 | 29 | 43.37 |
CNC1=NSC(=C1)C(=CCO)C#C | C#CC(=CCO)c1cc(NC)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 194.259 | 55.5565 | 1.1937 | 4 | 2 | 23 | 45.15 |
CC1CC11CCC2OC2CS1(=O)=O | CC1CC12CCC1OC1CS2(=O)=O | false | CC1CC12CCC1CC1CC2(C)C | O=S1(=O)CC2OC2CCC12CC2 | 202.275 | 48.1938 | 0.741 | 3 | 0 | 27 | 46.67 |
CCC1ON2C(=O)SN=C2CC1=C | C=C1Cc2nsc(=O)n2OC1CC | false | CCC1CC2C(C)CCC2CC1C | C=C1COn2c(nsc2=O)C1 | 198.247 | 49.877 | 0.6243 | 5 | 0 | 23 | 44.12 |
CC1CNN=C2SN(C=C2O)C=N1 | CC1CNN=C2SN(C=N1)C=C2O | false | CC1CCCC2CC(CC1)CC2C | C1=CN2C=NCCNN=C1S2 | 198.251 | 53.5335 | 0.6831 | 6 | 2 | 23 | 60.22 |
CN1C(=C)C(=NC(N)=O)N(C)C1=S | C=C1C(=NC(N)=O)N(C)C(=S)N1C | false | CC(C)CC1C(C)C(C)C(C)C1C | C=C1NC(=S)NC1=N | 198.251 | 54.2824 | 0.1394 | 2 | 1 | 23 | 61.93 |
CS(=O)(=O)C1=C2NC(=N)OC2=CS1 | CS(=O)(=O)c1scc2oc(=N)[nH]c12 | false | CC1CC2CCC(C(C)(C)C)C2C1 | N=c1[nH]c2cscc2o1 | 218.259 | 47.4062 | 0.70537 | 5 | 2 | 19 | 86.92 |
CC12CS(=O)(=O)N1C(=N)OC1CC21 | CC12CS(=O)(=O)N1C(=N)OC1CC12 | false | CC1CC2CC2C2(C)CC(C)(C)C12 | N=C1OC2CC2C2CS(=O)(=O)N12 | 202.235 | 44.7375 | -0.25603 | 4 | 1 | 23 | 70.46 |
S=C1NC(=CC#C)C2CON=CN12 | C#CC=C1NC(=S)N2C=NOCC12 | false | CCCC1CC(C)C2CCCCC12 | C=C1NC(=S)N2C=NOCC12 | 193.231 | 52.7207 | 0.0357 | 3 | 1 | 20 | 36.86 |
C=NNS(=O)(=O)ON=CC#CC=O | C=NNS(=O)(=O)ON=CC#CC=O | true | CCCCCCCC(C)(C)CCC | 203.179 | 45.0215 | -1.3589 | 6 | 1 | 18 | 97.19 | |
CCS(=O)(=O)C(CC#N)C1CCN1 | CCS(=O)(=O)C(CC#N)C1CCN1 | true | CCCC(C1CCC1)C(C)(C)CC | C1CNC1 | 202.279 | 49.8865 | 0.06528 | 4 | 1 | 27 | 69.96 |
CC1CCC2N1N=C(N)CS2(=O)=O | CC1CCC2N1N=C(N)CS2(=O)=O | true | CC1CC2C(C)CCC2C(C)(C)C1 | O=S1(=O)CC=NN2CCCC21 | 203.267 | 49.7322 | -0.5026 | 5 | 1 | 26 | 75.76 |
CC=C(C)C(=O)C1(C)CCS1(=O)=O | CC=C(C)C(=O)C1(C)CCS1(=O)=O | true | CCC(C)C(C)C1(C)CCC1(C)C | O=S1(=O)CCC1 | 202.275 | 51.2468 | 1.0989 | 3 | 0 | 27 | 51.21 |
CNC1C(=O)OC2CC2CS1(=O)=O | CNC1C(=O)OC2CC2CS1(=O)=O | true | CCC1C(C)CC2CC2CC1(C)C | O=C1CS(=O)(=O)CC2CC2O1 | 205.235 | 44.6215 | -1.108 | 5 | 1 | 24 | 72.47 |
CC1NS(=O)(=O)CC2(CC12C)C=C | C=CC12CC1(C)C(C)NS(=O)(=O)C2 | false | CCC12CC(C)(C)CC(C)C1(C)C2 | O=S1(=O)CC2CC2CN1 | 201.291 | 51.7385 | 0.8903 | 2 | 1 | 28 | 46.17 |
CCC1=C(SN=C1)C(COC)=CC | CC=C(COC)c1sncc1CC | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 197.303 | 57.019 | 2.7552 | 3 | 0 | 28 | 22.12 |
O=S1(=O)OC2CC3OC2CC2C3C12 | O=S1(=O)OC2CC3OC2CC2C3C21 | false | CC1(C)CC2CC3CC2CC2C3C21 | O=S1(=O)OC2CC3OC2CC2C3C21 | 202.231 | 42.4558 | -0.1092 | 4 | 0 | 23 | 52.6 |
OC12C3CC1C(N3)C1=C2NSC1=O | O=c1s[nH]c2c1C1NC3CC1C23O | false | CC1CCC2C1C1CC3CC1C32C | O=c1s[nH]c2c1C1NC3CC1C23 | 196.231 | 46.6082 | -0.3296 | 4 | 3 | 21 | 65.12 |
OCC1CNC2=NSN(C=C)C2=N1 | C=CN1SN=C2NCC(CO)N=C21 | false | CCC1CCC2CCC(CC)C2C1 | C1CNC2=NSNC2=N1 | 198.251 | 53.3735 | -0.2302 | 6 | 2 | 23 | 60.22 |
CCC(O)C1=C(SC(=O)N1)N1CC1 | CCC(O)c1[nH]c(=O)sc1N1CC1 | false | CCC(C)C1CC(C)CC1C1CC1 | O=c1[nH]cc(N2CC2)s1 | 200.263 | 52.4035 | 0.6998 | 4 | 2 | 25 | 56.1 |
CC1(C2CC1CCC2)S(=O)(=O)NO | CC1(S(=O)(=O)NO)C2CCCC1C2 | false | CCC(C)(C)C1(C)C2CCCC1C2 | C1CC2CC(C1)C2 | 205.279 | 47.695 | 0.8737 | 3 | 2 | 28 | 66.4 |
CC=CC=CN1C(CNC1=S)C#C | C#CC1CNC(=S)N1C=CC=CC | false | CCCCCC1C(C)CCC1CC | S=C1NCCN1 | 192.287 | 59.0147 | 1.2681 | 1 | 1 | 25 | 15.27 |
O=S1(=O)C=CC2NC12C1CNN=C1 | O=S1(=O)C=CC2NC21C1C=NNC1 | false | CC1(C)CCC2CC21C1CCCC1 | O=S1(=O)C=CC2NC21C1C=NNC1 | 199.235 | 47.6992 | -1.1982 | 5 | 2 | 22 | 80.47 |
C=C1CCOCOC2CS(=O)(=O)C12 | C=C1CCOCOC2CS(=O)(=O)C12 | true | CC1CCCCCC2CC(C)(C)C12 | C=C1CCOCOC2CS(=O)(=O)C12 | 204.247 | 47.0238 | 0.1026 | 4 | 0 | 25 | 52.6 |
CC#CC1NCC1C1COS1(=O)=O | CC#CC1NCC1C1COS1(=O)=O | true | CCCC1CCC1C1CCC1(C)C | O=S1(=O)OCC1C1CNC1 | 201.247 | 47.3905 | -0.6737 | 4 | 1 | 24 | 55.4 |
CNN1C23CNCC2C3NS1(=O)=O | CNN1C23CNCC2C3NS1(=O)=O | true | CCC1C(C)(C)CC2C3CCCC321 | O=S1(=O)NC2C3CNCC32N1 | 204.255 | 45.8329 | -2.3888 | 4 | 3 | 25 | 73.47 |
CC1(O)C2C3CC2CS(=O)(=O)C1C3 | CC1(O)C2C3CC2CS(=O)(=O)C1C3 | true | CC1(C)CC2CC3CC1C(C)(C)C32 | O=S1(=O)CC2CC3CC1CC32 | 202.275 | 47.9026 | 0.1904 | 3 | 1 | 27 | 54.37 |
CC1COCC=C1C1=CNC(=O)S1 | CC1COCC=C1c1c[nH]c(=O)s1 | false | CC1CCC(C2CCCCC2C)C1 | O=c1[nH]cc(C2=CCOCC2)s1 | 197.259 | 52.8997 | 1.4861 | 3 | 1 | 24 | 42.09 |
CC#CC1(CC(=O)C=C1)S(C)(=O)=O | CC#CC1(S(C)(=O)=O)C=CC(=O)C1 | false | CCCC1(C(C)(C)C)CCC(C)C1 | O=C1C=CCC1 | 198.243 | 49.7888 | 0.3221 | 3 | 0 | 23 | 51.21 |
CCN(C=O)C(=C)N(N=C)C(N)=S | C=NN(C(=C)N(C=O)CC)C(N)=S | false | CCC(CC)C(C)C(CC)C(C)C | 200.267 | 55.7574 | 0.0971 | 3 | 1 | 25 | 61.93 | |
CC(CNC(=N)CO)C1=NSC=C1 | CC(CNC(=N)CO)c1ccsn1 | false | CCC(C)CCC(C)C1CCCC1 | c1cnsc1 | 199.279 | 53.3442 | 0.80577 | 4 | 3 | 26 | 69 |
CC1CCC11CC(=N)N(O)C(=S)N1 | CC1CCC12CC(=N)N(O)C(=S)N2 | false | CC1CC2(CCC2C)CC(C)C1C | N=C1CC2(CCC2)NC(=S)N1 | 199.279 | 52.8319 | 1.10177 | 3 | 3 | 26 | 59.35 |
CC12C(CO)C(C(=N)N1O)S2(=O)=O | CC12C(CO)C(C(=N)N1O)S2(=O)=O | true | CCC1C2C(C)C(C)C1(C)C2(C)C | N=C1NC2CC1S2(=O)=O | 206.223 | 43.0408 | -1.20983 | 5 | 3 | 23 | 101.69 |
CC1C=CCNC(=S)N1C(=O)NO | CC1C=CCNC(=S)N1C(=O)NO | true | CCC(C)C1C(C)CCCCC1C | S=C1NCC=CCN1 | 201.251 | 51.3599 | 0.22 | 3 | 3 | 24 | 64.6 |
CC1=NC2=CN=CNC2S(=O)(=O)N1 | CC1=NC2=CN=CNC2S(=O)(=O)N1 | true | CC1CC2CCCCC2C(C)(C)C1 | O=S1(=O)NC=NC2=CN=CNC21 | 200.223 | 48.6632 | -0.8632 | 5 | 2 | 21 | 82.92 |
CC#CC1=C(Cl)C=C(NC(N)=S)N1 | CC#Cc1[nH]c(NC(N)=S)cc1Cl | false | CCCC1CC(CC(C)C)CC1C | c1cc[nH]c1 | 213.693 | 58.7628 | 1.695 | 1 | 3 | 21 | 53.84 |
CCNS(=O)(=O)N(C=NO)C(C)=C | C=C(C)N(C=NO)S(=O)(=O)NCC | false | CCCC(C(C)C)C(C)(C)CCC | 207.255 | 49.528 | 0.0938 | 4 | 2 | 26 | 82 | |
CC=CC1=C2N=C(SC2=CO1)C#N | CC=Cc1occ2sc(C#N)nc12 | false | CCCC1CCC2CC(CC)CC12 | c1nc2cocc2s1 | 190.227 | 51.309 | 2.79408 | 4 | 0 | 19 | 49.82 |
NC(=N)CS(=O)(=O)OCC1(N)CC1 | N=C(N)CS(=O)(=O)OCC1(N)CC1 | false | CC(C)CC(C)(C)CCC1(C)CC1 | C1CC1 | 207.255 | 47.8053 | -1.23993 | 5 | 3 | 26 | 119.26 |
NCC(C1CC1O)N1N=CSC1=N | N=c1scnn1C(CN)C1CC1O | false | CCC(C1CCCC1C)C1CC1C | N=c1scnn1CC1CC1 | 200.267 | 48.1639 | -0.69533 | 6 | 3 | 25 | 87.92 |
CNC(=N)C(CO)N=C1SNC=C1 | CNC(=N)C(CO)N=c1cc[nH]s1 | false | CCC(C)C(CC)CC1CCCC1 | N=c1cc[nH]s1 | 200.267 | 51.8929 | -0.46553 | 4 | 4 | 25 | 84.26 |
OCC12CCS(=O)(=O)NCC1CN2 | O=S1(=O)CCC2(CO)NCC2CN1 | false | CCC12CCC1CCC(C)(C)CC2 | O=S1(=O)CCC2NCC2CN1 | 206.267 | 47.716 | -1.74 | 4 | 3 | 27 | 78.43 |
CC1=C(Cl)C=C2OC=C(C3CC3)N12 | Cc1c(Cl)cc2occ(C3CC3)n12 | false | CC1CC2CCC(C3CC3)C2C1C | c1cc2occ(C3CC3)n2c1 | 195.649 | 51.385 | 3.37152 | 2 | 0 | 23 | 17.55 |
NC1=C2OCCC(=C)CN2C(=N)S1 | C=C1CCOc2c(N)sc(=N)n2C1 | false | CC1CCCC2C(C)CC(C)C2C1 | C=C1CCOc2csc(=N)n2C1 | 197.263 | 51.8281 | 0.94997 | 5 | 2 | 24 | 64.03 |
O=CN1SC2=NOC3CCC3C2=N1 | O=CN1N=C2C(=NOC3CCC23)S1 | false | CCC1CC2CCC3CCC3C2C1 | C1CC2C3=NNSC3=NOC12 | 197.219 | 47.961 | 0.5849 | 5 | 0 | 20 | 54.26 |
CC1(C)OC=CS(=O)(=O)C1CC=O | CC1(C)OC=CS(=O)(=O)C1CC=O | true | CCCC1C(C)(C)CCCC1(C)C | O=S1(=O)C=COCC1 | 204.247 | 47.6928 | 0.6388 | 4 | 0 | 25 | 60.44 |
CS(=O)(=O)C12CC3CC1NC3C=C2 | CS(=O)(=O)C12C=CC3NC1CC3C2 | false | CC(C)(C)C12CCC3CC1CC3C2 | C1=CC2NC3CC2CC13 | 199.275 | 50.1505 | 0.09 | 3 | 1 | 26 | 46.17 |
NCC1C2NS(=O)(=O)ON(C=O)C12 | NCC1C2NS(=O)(=O)ON(C=O)C12 | true | CCC1CC(C)(C)CC2C(CC)C12 | O=S1(=O)NC2CC2NO1 | 207.211 | 41.1639 | -2.4499 | 5 | 2 | 22 | 101.73 |
CC1N=C2C=CSN2N2CC12C#C | C#CC12CN1N1SC=CC1=NC2C | false | CCC12CC1C1CCCC1CC2C | C1=CC2=NCC3CN3N2S1 | 191.259 | 53.737 | 0.8671 | 4 | 0 | 22 | 18.61 |
CN1OCC2=C(NC1=O)SC(N)=C2 | CN1OCc2cc(N)sc2NC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | O=C1NOCc2ccsc2N1 | 199.235 | 50.3021 | 1.2392 | 4 | 2 | 22 | 67.59 |
O=S1(=O)NCC(CN2CC2)C2CC12 | O=S1(=O)NCC(CN2CC2)C2CC21 | false | CC1(C)CCC(CC2CC2)C2CC21 | O=S1(=O)NCC(CN2CC2)C2CC21 | 202.279 | 48.7475 | -0.7603 | 3 | 1 | 27 | 49.18 |
CC1=CNC(=S)NC=CN1C(N)=S | Cc1c[nH]c(=S)[nH]ccn1C(N)=S | false | CC1CCCC(C(C)C)C(C)CC1 | S=c1[nH]cc[nH]cc[nH]1 | 214.319 | 58.5158 | 1.39831 | 3 | 3 | 23 | 62.53 |
CC#CC(O)(CN)C1=C(N)C=CS1 | CC#CC(O)(CN)c1sccc1N | false | CCCC(C)(CC)C1CCCC1C | c1ccsc1 | 196.275 | 55.1326 | 0.4999 | 4 | 3 | 25 | 72.27 |
CC1=CC2=C(O1)C=NOS(=O)(=O)N2 | Cc1cc2c(o1)C=NOS(=O)(=O)N2 | false | CC1CC2CCCC(C)(C)CC2C1 | O=S1(=O)Nc2ccoc2C=NO1 | 202.191 | 44.6665 | 0.60882 | 5 | 1 | 19 | 80.9 |
ClC1=CN(N(C=O)C=O)C(=N)C=C1 | N=c1ccc(Cl)cn1N(C=O)C=O | false | CCC(CC)C1CC(C)CCC1C | N=c1cccc[nH]1 | 199.597 | 45.6417 | -0.12823 | 4 | 1 | 19 | 66.16 |
CC1C(NS1(=O)=O)C1=CC(Cl)=CS1 | CC1C(c2cc(Cl)cs2)NS1(=O)=O | false | CC1CCC(C2CC(C)(C)C2C)C1 | O=S1(=O)CC(c2cccs2)N1 | 237.733 | 53.5875 | 1.7641 | 3 | 1 | 21 | 46.17 |
ON=C1CC2=CSC(C=C)=C2N1O | C=Cc1scc2c1N(O)C(=NO)C2 | false | CCC1CC2CCC(CC)C2C1C | N=C1Cc2cscc2N1 | 196.231 | 51.601 | 1.9305 | 4 | 2 | 21 | 56.06 |
CNCS(=O)(=O)C(O)C(C)C1CN1 | CNCS(=O)(=O)C(O)C(C)C1CN1 | true | CCCC(C)(C)C(C)C(C)C1CC1 | C1CN1 | 208.283 | 49.808 | -1.4956 | 5 | 3 | 29 | 88.34 |
COS(=O)(=O)C1C=CC2COC1C2 | COS(=O)(=O)C1C=CC2COC1C2 | true | CCC(C)(C)C1CCC2CCC1C2 | C1=CC2COC(C1)C2 | 204.247 | 46.7038 | 0.3061 | 4 | 0 | 25 | 52.6 |
CNC(C1CCC1)C1=NOC=C1Cl | CNC(c1nocc1Cl)C1CCC1 | false | CCC(C1CCC1)C1CCCC1C | c1cc(CC2CCC2)no1 | 200.669 | 50.6547 | 2.3886 | 3 | 1 | 26 | 38.06 |
CN=C1SC=C(C)N1C(=O)CC#N | CN=c1scc(C)n1C(=O)CC#N | false | CCCC(C)C1C(C)CCC1CC | N=c1[nH]ccs1 | 195.247 | 49.3895 | 0.9424 | 5 | 0 | 22 | 58.15 |
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