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=C1SC=C(C=NN)N1CC=C | C=CCn1c(C=NN)csc1=NC | false | CCCC1CCC(CC)C1CCC | N=c1[nH]ccs1 | 196.279 | 55.7744 | 0.5587 | 5 | 1 | 25 | 55.67 |
CC1=NC2CS(=O)(=O)NC2=CCN1 | CC1=NC2CS(=O)(=O)NC2=CCN1 | true | CC1CCCC2CC(C)(C)CC2C1 | O=S1(=O)CC2N=CNCC=C2N1 | 201.251 | 49.9052 | -0.8065 | 4 | 2 | 24 | 70.56 |
CNC(=S)N1N=CC2C1C2(N)C#C | C#CC1(N)C2C=NN(C(=S)NC)C21 | false | CCC(C)C1CCC2C1C2(C)CC | C1=NNC2CC12 | 194.263 | 55.0181 | -0.8788 | 3 | 2 | 23 | 53.65 |
CN1CCOCCCN(O)C(=S)N1 | CN1CCOCCCN(O)C(=S)N1 | true | CC1CCCCCCC(C)C(C)C1 | S=C1NCCCOCCNN1 | 205.283 | 52.2922 | -0.1808 | 4 | 2 | 28 | 47.97 |
CC1(C)CC2OCC3=CSC=C3C12 | CC1(C)CC2OCc3cscc3C21 | false | CC1(C)CC2CCC3CCCC3C21 | c1scc2c1COC1CCC21 | 194.299 | 54.035 | 3.1604 | 2 | 0 | 27 | 9.23 |
CC1=C(CN2C=NN=C2N)C=CS1 | Cc1sccc1Cn1cnnc1N | false | CC1CCCC1CC1CCCC1C | c1cc(Cn2cnnc2)cs1 | 194.263 | 52.5924 | 1.27852 | 5 | 1 | 23 | 56.73 |
NC1=CC=C(OC2CC3NC3C2)S1 | Nc1ccc(OC2CC3NC3C2)s1 | false | CC1CCC(CC2CC3CC3C2)C1 | c1csc(OC2CC3NC3C2)c1 | 196.275 | 53.0931 | 1.2119 | 4 | 2 | 25 | 57.19 |
CCC1(OS(C)(=O)=O)C(C)C1(C)O | CCC1(OS(C)(=O)=O)C(C)C1(C)O | true | CCC1(CC(C)(C)C)C(C)C1(C)C | C1CC1 | 208.279 | 48.7386 | 0.5121 | 4 | 1 | 29 | 63.6 |
CC1COC=C(O1)N1C=NSC1=N | CC1COC=C(n2cnsc2=N)O1 | false | CC1CCCC(C2CCCC2C)C1 | N=c1sncn1C1=COCCO1 | 199.235 | 46.7307 | 0.61527 | 6 | 1 | 22 | 60.13 |
CC#CC12CN1C(=S)NC(=N)CC2 | CC#CC12CCC(=N)NC(=S)N1C2 | false | CCCC12CCC(C)CC(C)C1C2 | N=C1CCC2CN2C(=S)N1 | 193.275 | 55.5814 | 0.70967 | 2 | 2 | 24 | 38.89 |
CC1(O)C2CN3C=C(N)SC3=NC12 | CC1(O)C2CN3C=C(N)SC3=NC21 | false | CC1CC2CC3C(CC2C1)C3(C)C | C1=CN2CC3CC3N=C2S1 | 197.263 | 51.9042 | -0.0882 | 5 | 2 | 24 | 61.85 |
CN=CN1C=C(N)C2=C1C(=O)NS2 | CN=Cn1cc(N)c2s[nH]c(=O)c21 | false | CCCC1CC(C)C2CCC(C)C12 | O=c1[nH]sc2cc[nH]c12 | 196.235 | 54.6621 | 0.4795 | 5 | 2 | 21 | 76.17 |
CC12CC(CN)=NN1C(=S)NC2=C | C=C1NC(=S)N2N=C(CN)CC12C | false | CCC1CC2C(C)CC(C)C2(C)C1 | C=C1NC(=S)N2N=CCC12 | 196.279 | 56.2241 | 0.1673 | 3 | 2 | 25 | 53.65 |
CC1=CSC(C(CN)C2CC2)=C1Cl | Cc1csc(C(CN)C2CC2)c1Cl | false | CCC(C1CC1)C1CCC(C)C1C | c1csc(CC2CC2)c1 | 215.749 | 58.5854 | 3.16222 | 2 | 1 | 27 | 26.02 |
CC=C1C(O)CC2=C1C(SN2)=NN | CC=C1c2c([nH]sc2=NN)CC1O | false | CCC1CCC2CC(C)C(CC)C12 | C=C1CCc2[nH]sc(=N)c21 | 197.263 | 51.7819 | 0.1709 | 4 | 3 | 24 | 74.4 |
CNC1=NCCC1(C)S(=O)(=O)NC | CNC1=NCCC1(C)S(=O)(=O)NC | true | CCC1CCCC1(C)C(C)(C)CC | C1=NCCC1 | 205.283 | 52.3632 | -0.6841 | 4 | 2 | 28 | 70.56 |
COC1(CC(=O)CS1(=O)=O)C(C)C | COC1(C(C)C)CC(=O)CS1(=O)=O | false | CCC1(C(C)C)CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 206.263 | 47.9888 | 0.3727 | 4 | 0 | 27 | 60.44 |
CC1=COC(=O)C2=C(SN=N2)C1N | CC1=COC(=O)c2nnsc2C1N | false | CC1CCC(C)C2CCCC2C1C | O=C1OC=CCc2snnc21 | 197.219 | 46.0099 | 0.6121 | 6 | 1 | 20 | 78.1 |
CC(C)OC(CCNC(N)=S)=NN | CC(C)OC(CCNC(N)=S)=NN | true | CCC(CCCC(C)C)CC(C)C | 204.299 | 57.2485 | -0.0931 | 4 | 3 | 29 | 85.66 | |
CC1(C2CC2CNC1=O)S(N)(=O)=O | CC1(S(N)(=O)=O)C(=O)NCC2CC21 | false | CC1CCC2CC2C1(C)C(C)(C)C | O=C1CC2CC2CN1 | 204.251 | 46.1189 | -1.2005 | 3 | 2 | 25 | 89.26 |
CC1NN2C(CCNC2=S)C1(C)O | CC1NN2C(=S)NCCC2C1(C)O | false | CC1CCCC2C1CC(C)C2(C)C | S=C1NCCC2CCNN12 | 201.295 | 54.0662 | -0.4071 | 3 | 3 | 28 | 47.53 |
CC(O)C1=CSC(=N)N1OCCO | CC(O)c1csc(=N)n1OCCO | false | CCCCC1C(C)CCC1C(C)C | N=c1[nH]ccs1 | 204.251 | 47.3303 | -0.49673 | 6 | 3 | 25 | 78.47 |
CC(C)C1CCN1C1=NSC(C)=C1 | Cc1cc(N2CCC2C(C)C)ns1 | false | CC1CCC(C2CCC2C(C)C)C1 | c1cc(N2CCC2)ns1 | 196.319 | 57.44 | 2.68622 | 3 | 0 | 29 | 16.13 |
CC12CNCC11CS(=O)(=O)OCC21 | CC12CNCC13CS(=O)(=O)OCC23 | false | CC1(C)CCC2C3(C)CCCC23C1 | O=S1(=O)CC23CNCC2C3CO1 | 203.263 | 46.6385 | -0.4279 | 4 | 1 | 26 | 55.4 |
COS(=O)(=O)N1CC(C)(N)C1C=C | C=CC1N(S(=O)(=O)OC)CC1(C)N | false | CCC1C(C(C)(C)CC)CC1(C)C | C1CNC1 | 206.267 | 49.2122 | -0.5348 | 4 | 1 | 27 | 72.63 |
COC(=C)C1C=CC2=C(Cl)C=NN12 | C=C(OC)C1C=Cc2c(Cl)cnn21 | false | CCC(C)C1CCC2C(C)CCC12 | C1=Cc2ccnn2C1 | 196.637 | 51.457 | 2.2645 | 3 | 0 | 22 | 27.05 |
O=C1CCC2=C(NN1)SC(=C2)C#N | N#Cc1cc2c(s1)NNC(=O)CC2 | false | CCC1CC2CCC(C)CCC2C1 | O=C1CCc2ccsc2NN1 | 193.231 | 49.1204 | 1.00908 | 4 | 2 | 20 | 64.92 |
CC1=C(O)C2=C(OCC(N)C2N)S1 | Cc1sc2c(c1O)C(N)C(N)CO2 | false | CC1CCC2CC(C)C(C)C2C1C | c1cc2c(s1)OCCC2 | 200.263 | 51.1196 | 0.48162 | 5 | 3 | 25 | 81.5 |
OC12CC1CS(=O)(=O)CC(=O)OC2 | O=C1CS(=O)(=O)CC2CC2(O)CO1 | false | CC1CCC2(C)CC2CC(C)(C)C1 | O=C1CS(=O)(=O)CC2CC2CO1 | 206.219 | 42.6696 | -1.291 | 5 | 1 | 23 | 80.67 |
C=CC1CCC2=C1C1=NSN=C1C2 | C=CC1CCC2=C1c1nsnc1C2 | false | CCC1CCC2CC3CCCC3C12 | C1CC2=C(C1)c1nsnc1C2 | 190.271 | 53.454 | 2.4438 | 3 | 0 | 23 | 25.78 |
OC1C2COC3CC(C12O)S3(=O)=O | O=S1(=O)C2CC1C1(O)C(O)C1CO2 | false | CC1C2CCC3CC(C3(C)C)C12C | O=S1(=O)C2CC1C1CC1CO2 | 206.219 | 41.5114 | -1.7484 | 5 | 2 | 23 | 83.83 |
CC1=NSC(OC(C)(C=O)C#N)=C1 | Cc1cc(OC(C)(C#N)C=O)sn1 | false | CCC(C)(CC)CC1CCC(C)C1 | c1cnsc1 | 196.231 | 47.561 | 1.3115 | 5 | 0 | 21 | 62.98 |
CC#CS(=O)(=O)CCC1CNC1C | CC#CS(=O)(=O)CCC1CNC1C | true | CCCC(C)(C)CCC1CCC1C | C1CNC1 | 201.291 | 52.8085 | 0.38 | 3 | 1 | 28 | 46.17 |
NN1CC(C#C)C(=O)ONS1(=O)=O | C#CC1CN(N)S(=O)(=O)NOC1=O | false | CCC1CC(C)C(C)(C)CCC1C | O=C1CCNS(=O)(=O)NO1 | 205.195 | 41.3639 | -2.2823 | 5 | 2 | 20 | 101.73 |
CC1COC2(C)C(CS2(=O)=O)C1O | CC1COC2(C)C(CS2(=O)=O)C1O | true | CC1CCC2(C)C(CC2(C)C)C1C | O=S1(=O)CC2CCCOC21 | 206.263 | 46.8046 | -0.2256 | 4 | 1 | 27 | 63.6 |
O=C(C1CC(N1)C#C)C1=CN=CS1 | C#CC1CC(C(=O)c2cncs2)N1 | false | CCC1CC(C(C)C2CCCC2)C1 | O=C(c1cncs1)C1CCN1 | 192.243 | 50.6062 | 0.6895 | 4 | 1 | 21 | 41.99 |
NC(=NCC=O)C1=NSC=C1CO | NC(=NCC=O)c1nscc1CO | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 199.235 | 49.6922 | -0.4604 | 5 | 2 | 22 | 88.57 |
NC(=S)N(C=O)C(=O)COCC=C | C=CCOCC(=O)N(C=O)C(N)=S | false | CCCCCC(C)C(CC)C(C)C | 202.235 | 50.7114 | -0.5824 | 4 | 1 | 23 | 72.63 | |
CC1=C(Cl)C(OC2CCCC2)=CO1 | Cc1occ(OC2CCCC2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1cc(OC2CCCC2)co1 | 200.665 | 51.339 | 3.56282 | 2 | 0 | 26 | 22.37 |
CC12CC3C(CN1)C(C2O)S3(=O)=O | CC12CC3C(CN1)C(C2O)S3(=O)=O | true | CC1C2C3CCC1(C)CC3C2(C)C | O=S1(=O)C2CC3CC1C2CN3 | 203.263 | 47.0173 | -1.1053 | 4 | 2 | 26 | 66.4 |
CC1C(N1C)C1=CSC(C)=C1C=O | Cc1scc(C2C(C)N2C)c1C=O | false | CCC1C(C)CCC1C1C(C)C1C | c1cc(C2CN2)cs1 | 195.287 | 54.4095 | 2.24402 | 3 | 0 | 26 | 20.08 |
CNCC1(CC#C)OC1S(C)(=O)=O | C#CCC1(CNC)OC1S(C)(=O)=O | false | CCCC1(CCC)CC1C(C)(C)C | C1CO1 | 203.263 | 49.8245 | -0.6312 | 4 | 1 | 26 | 58.7 |
CC(=C)N(CC1=CN=CS1)C(N)=S | C=C(C)N(Cc1cncs1)C(N)=S | false | CC(C)C(CC1CCCC1)C(C)C | c1cscn1 | 213.331 | 59.2564 | 1.7223 | 3 | 1 | 24 | 42.15 |
N#CC1=CSC2=C1C1OCC=C1O2 | N#Cc1csc2c1C1OCC=C1O2 | false | CCC1CCC2CC3CCCC3C12 | C1=C2Oc3sccc3C2OC1 | 191.211 | 46.438 | 1.96738 | 4 | 0 | 18 | 42.25 |
CNC(=S)NC1=NOC(CN)CC1 | CNC(=S)NC1=NOC(CN)CC1 | true | CCC(C)CC1CCC(CC)CC1 | C1=NOCCC1 | 202.283 | 55.3898 | -0.4685 | 4 | 3 | 27 | 71.67 |
CC(C1C2CC(C2)C1C)S(C)(=O)=O | CC1C2CC(C2)C1C(C)S(C)(=O)=O | false | CC1C2CC(C2)C1C(C)C(C)(C)C | C1CC2CC1C2 | 202.319 | 53.1738 | 1.7116 | 2 | 0 | 31 | 34.14 |
ClC1=C(CCC(=O)CC#C)SN=C1 | C#CCC(=O)CCc1sncc1Cl | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 213.689 | 53.902 | 2.3215 | 3 | 0 | 21 | 29.96 |
O=CS(=O)(=O)C1CCCCC1C#C | C#CC1CCCCC1S(=O)(=O)C=O | false | CCC1CCCCC1C(C)(C)CC | C1CCCCC1 | 200.259 | 50.2493 | 0.7834 | 3 | 0 | 25 | 51.21 |
CC12CCC1N(C=NC2=N)C(N)=S | CC12CCC1N(C(N)=S)C=NC2=N | false | CC(C)C1CCC(C)C2(C)CCC12 | N=C1N=CNC2CCC12 | 196.279 | 55.9721 | 0.71987 | 2 | 2 | 25 | 65.47 |
O=CC1OS(=O)(=O)CN2C(C#C)C12 | C#CC1C2C(C=O)OS(=O)(=O)CN12 | false | CCC1CC(C)(C)CC2C(CC)C12 | O=S1(=O)CN2CC2CO1 | 201.203 | 42.9718 | -1.4426 | 5 | 0 | 20 | 63.45 |
CC(CCO)C(C)NC1=NSN=N1 | CC(CCO)C(C)Nc1nnsn1 | false | CCCC(C)C(C)CC1CCCC1 | c1nnsn1 | 202.283 | 51.6555 | 0.752 | 6 | 2 | 27 | 70.93 |
CN1C=C(C)C(=C(O)C#C)S1(=O)=O | C#CC(O)=C1C(C)=CN(C)S1(=O)=O | false | CCC(C)C1C(C)CC(C)C1(C)C | C=C1C=CNS1(=O)=O | 199.231 | 48.9276 | 0.5682 | 3 | 1 | 22 | 57.61 |
O=S1(=O)CCCCC11C2COCC12 | O=S1(=O)CCCCC12C1COCC12 | false | CC1(C)CCCCC12C1CCCC12 | O=S1(=O)CCCCC12C1COCC12 | 202.275 | 48.1678 | 0.6001 | 3 | 0 | 27 | 43.37 |
CCNC1CNC2=C1SC(O)=C2C | CCNC1CNc2c1sc(O)c2C | false | CCCC1CCC2C(C)C(C)CC12 | c1cc2c(s1)CCN2 | 198.291 | 55.6282 | 1.83822 | 4 | 3 | 27 | 44.29 |
CCN1NC2=CC(=O)CNN2C1=S | CCN1NC2=CC(=O)CNN2C1=S | true | CCC1CC2CC(C)CCC2C1C | O=C1C=C2NNC(=S)N2NC1 | 198.251 | 51.0454 | -0.6579 | 4 | 2 | 23 | 47.61 |
CC1CN2C1C1(CO1)C1=CSN=C21 | CC1CN2c3nscc3C3(CO3)C12 | false | CC1CC2C3CCCC3C3(CC3)C12 | c1snc2c1C1(CO1)C1CCN21 | 194.259 | 50.042 | 1.2069 | 4 | 0 | 23 | 28.66 |
NN=CNC1=CC=C(C=C)C=C1Cl | C=Cc1ccc(NC=NN)c(Cl)c1 | false | CCCCC1CCC(CC)CC1C | c1ccccc1 | 195.653 | 57.8451 | 2.2969 | 2 | 2 | 23 | 50.41 |
CNC(=S)NC=NC1CC1(O)CN | CNC(=S)NC=NC1CC1(O)CN | true | CCC(C)CCCC1CC1(C)CC | C1CC1 | 202.283 | 55.6946 | -1.4293 | 4 | 4 | 27 | 82.67 |
O=CCC1CNCC2CS(=O)(=O)C12 | O=CCC1CNCC2CS(=O)(=O)C12 | true | CCCC1CCCC2CC(C)(C)C12 | O=S1(=O)CC2CNCCC21 | 203.263 | 48.1055 | -0.792 | 4 | 1 | 26 | 63.24 |
NCC1=CC2(CNC2=O)OS1(=O)=O | NCC1=CC2(CNC2=O)OS1(=O)=O | true | CCC1CC2(CCC2C)CC1(C)C | O=C1NCC12C=CS(=O)(=O)O2 | 204.207 | 42.8829 | -1.9424 | 5 | 2 | 21 | 98.49 |
OCS(=O)(=O)C1CCC2CN2CC1 | O=S(=O)(CO)C1CCC2CN2CC1 | false | CCC(C)(C)C1CCC2CC2CC1 | C1CCC2CN2CC1 | 205.279 | 49.0056 | -0.4123 | 4 | 1 | 28 | 57.38 |
CC1C=CS(=O)(=O)C(CC1O)=CN | CC1C=CS(=O)(=O)C(=CN)CC1O | false | CCC1CC(C)C(C)CCC1(C)C | C=C1CCCC=CS1(=O)=O | 203.263 | 50.118 | 0.1157 | 4 | 2 | 26 | 80.39 |
NCCC(NS(=O)(=O)C1CC1)C#C | C#CC(CCN)NS(=O)(=O)C1CC1 | false | CCCC(CC)CC(C)(C)C1CC1 | C1CC1 | 202.279 | 51.3699 | -0.5812 | 3 | 2 | 27 | 72.19 |
CC(C)OC1=C(C)C(Cl)=C(S1)C#N | Cc1c(OC(C)C)sc(C#N)c1Cl | false | CCC1CC(CC(C)C)C(C)C1C | c1ccsc1 | 215.705 | 54.545 | 3.3688 | 3 | 0 | 23 | 33.02 |
NCC1=C2NCC#CCNC(S1)=N2 | NCc1sc2nc1NCC#CCN2 | false | CCC1CC2CCCCCCC1C2 | C1#CCNc2nc(cs2)NC1 | 194.263 | 54.7608 | 0.4426 | 5 | 3 | 23 | 62.97 |
CC1=C(C=CC(C)(O)CO)N=CS1 | Cc1scnc1C=CC(C)(O)CO | false | CCC(C)(C)CCC1CCCC1C | c1cscn1 | 199.275 | 53.5946 | 1.20802 | 4 | 2 | 26 | 53.35 |
CC(CS(O)(=O)=O)(C#N)C(=C)C=O | C=C(C=O)C(C)(C#N)CS(=O)(=O)O | false | CCC(C)C(C)(CC)CC(C)(C)C | 203.219 | 45.3396 | 0.15918 | 4 | 1 | 22 | 95.23 | |
CN1CC2=C(Cl)C=C(C)C(C#C)=C12 | C#Cc1c(C)cc(Cl)c2c1N(C)C2 | false | CCC1C(C)CC(C)C2CC(C)C12 | c1ccc2c(c1)CN2 | 191.661 | 56.231 | 2.57952 | 1 | 0 | 23 | 3.24 |
CC=CC1NC(C)C(=C1)S(N)(=O)=O | CC=CC1C=C(S(N)(=O)=O)C(C)N1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | C1=CCNC1 | 202.279 | 52.3899 | 0.0952 | 3 | 2 | 27 | 72.19 |
CC(C(=C)CO)S(=O)(=O)CC=NO | C=C(CO)C(C)S(=O)(=O)CC=NO | false | CCCCC(C)(C)C(C)C(C)CC | 207.251 | 49.7531 | -0.2018 | 5 | 2 | 26 | 86.96 | |
CCC(N)CC1=NS(=O)(=O)C(C)=C1 | CCC(N)CC1=NS(=O)(=O)C(C)=C1 | true | CCC(C)CC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=N1 | 202.279 | 52.9952 | 0.802 | 3 | 1 | 27 | 72.52 |
C#CC1CC2COC1C1=C2C=NS1 | C#CC1CC2COC1c1sncc12 | false | CCC1CC2CCC1C1CCCC21 | c1nsc2c1C1CCC2OC1 | 191.255 | 50.488 | 1.9511 | 3 | 0 | 22 | 22.12 |
CCN1OCC2(CC2)NCS1(=O)=O | CCN1OCC2(CC2)NCS1(=O)=O | true | CCC1CCC2(CC2)CCC1(C)C | O=S1(=O)CNC2(CC2)CON1 | 206.267 | 47.2195 | -0.337 | 4 | 1 | 27 | 58.64 |
CC=C(C)C(C)CN1CCS1(=O)=O | CC=C(C)C(C)CN1CCS1(=O)=O | true | CCC(C)C(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 203.307 | 53.9548 | 1.2341 | 2 | 0 | 30 | 37.38 |
OC1=C2OCC2=CN2SC(=N)N=C12 | N=c1nc2c(O)c3c(cn2s1)CO3 | false | CC1CC2CC3CCC3C(C)C2C1 | N=c1nc2cc3c(cn2s1)CO3 | 195.203 | 44.9205 | 0.47327 | 6 | 2 | 18 | 70.61 |
NC1CC(C#C)C1C1=C(Cl)C=NO1 | C#CC1CC(N)C1c1oncc1Cl | false | CCC1CC(C)C1C1CCCC1C | c1cc(C2CCC2)on1 | 196.637 | 49.1694 | 1.392 | 3 | 1 | 22 | 52.05 |
ClC1=CN2OC3C(C=CC3=O)C2=C1 | O=C1C=CC2c3cc(Cl)cn3OC12 | false | CC1CC2CC3C(C)CCC3C2C1 | O=C1C=CC2c3cccn3OC12 | 195.605 | 46.698 | 1.1748 | 3 | 0 | 19 | 31.23 |
NC(=O)C1CCCNC2=NSN=C12 | NC(=O)C1CCCNc2nsnc21 | false | CC(C)C1CCCCC2CCCC21 | C1CCc2nsnc2NC1 | 198.251 | 49.5681 | 0.3127 | 5 | 2 | 23 | 80.9 |
CCC1=CCC(C2=CSN=C2)=C1O | CCC1=CCC(c2cnsc2)=C1O | false | CCC1CCC(C2CCCC2)C1C | C1=CCC(c2cnsc2)=C1 | 193.271 | 54.6538 | 3.1523 | 3 | 1 | 24 | 33.12 |
CC1=CN2CC(C)(NC(N)=S)C2=C1 | Cc1cc2n(c1)CC2(C)NC(N)=S | false | CC(C)CC1(C)CC2CC(C)CC21 | c1cc2n(c1)CC2 | 195.291 | 56.4421 | 0.85852 | 2 | 2 | 26 | 42.98 |
NC1=NC=NC(=N)C(CC#N)=C1Cl | N#CCc1c(Cl)c(N)ncnc1=N | false | CCCC1C(C)CCCC(C)C1C | N=c1cccncn1 | 195.613 | 46.6261 | 0.25775 | 5 | 2 | 19 | 99.44 |
CC(=NO)C(N)C(C)(N)S(O)(=O)=O | CC(=NO)C(N)C(C)(N)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C(C)(C)C | 211.243 | 47.0119 | -1.2735 | 6 | 4 | 26 | 139 | |
CCC(C=C)C(C1CC1)S(C)(=O)=O | C=CC(CC)C(C1CC1)S(C)(=O)=O | false | CCC(CC)C(C1CC1)C(C)(C)C | C1CC1 | 202.319 | 55.3338 | 2.0218 | 2 | 0 | 31 | 34.14 |
CC(O)C1CC11NNC(=S)NC1=C | C=C1NC(=S)NNC12CC2C(C)O | false | CC1CCC2(CC2C(C)C)C(C)C1 | C=C1NC(=S)NNC12CC2 | 199.279 | 53.6639 | -0.3781 | 3 | 4 | 26 | 56.32 |
CC(NN=C)(C=C)C1=NOC=C1Cl | C=CC(C)(NN=C)c1nocc1Cl | false | CCCC(C)(CC)C1CCCC1C | c1cnoc1 | 199.641 | 51.7467 | 1.9344 | 4 | 1 | 23 | 50.42 |
NN=C1CC(O)C2=C1C=C(CO)S2 | NN=C1CC(O)c2sc(CO)cc21 | false | CCC1CC2C(C)CC(CC)C2C1 | N=C1CCc2sccc21 | 198.247 | 50.543 | 0.3403 | 5 | 3 | 23 | 78.84 |
OC1CC(C=C1)=C1NS(=O)(=O)CO1 | O=S1(=O)COC(=C2C=CC(O)C2)N1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)COC(=C2C=CCC2)N1 | 203.219 | 44.7973 | -0.5741 | 4 | 2 | 22 | 75.63 |
CC1=C2SC3=C(CCC3=C)C2=NS1 | C=C1CCc2c1sc1c(C)snc21 | false | CC1CCC2C1CC1C(C)CCC12 | C=C1CCc2c1sc1csnc21 | 207.323 | 59.589 | 3.62562 | 3 | 0 | 22 | 12.89 |
C=COCC1NCC=COS1(=O)=O | C=COCC1NCC=COS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)CNCC=CO1 | 205.235 | 47.0845 | -0.0641 | 5 | 1 | 24 | 64.63 |
CC=COC1=NC2=C(S1)C=NN2N | CC=COc1nc2c(cnn2N)s1 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2[nH]ncc2s1 | 196.235 | 50.9974 | 1.119 | 6 | 1 | 21 | 65.96 |
C#CCNCC1=C(C=NS1)C1CN1 | C#CCNCc1sncc1C1CN1 | false | CCCCCC1CCCC1C1CC1 | c1nscc1C1CN1 | 193.275 | 53.3974 | 0.5102 | 4 | 2 | 24 | 46.86 |
CC=C1CCC(O)(CNC(N)=S)C1 | CC=C1CCC(O)(CNC(N)=S)C1 | true | CCC1CCC(C)(CCC(C)C)C1 | C=C1CCCC1 | 200.307 | 57.3459 | 0.6809 | 2 | 3 | 29 | 58.28 |
CNN=C(C)CCOS(=O)(=O)C=O | CNN=C(C)CCOS(=O)(=O)C=O | true | CCCC(C)CCCC(C)(C)CC | 208.239 | 48.408 | -0.4916 | 6 | 1 | 25 | 84.83 | |
CC(C)N(C)C1=C(Cl)C(=CO1)C#C | C#Cc1coc(N(C)C(C)C)c1Cl | false | CCC1CCC(C(C)C(C)C)C1C | c1ccoc1 | 197.665 | 55.192 | 2.7589 | 2 | 0 | 25 | 16.38 |
O=C1COCC1C1=NCS(=O)(=O)N1 | O=C1COCC1C1=NCS(=O)(=O)N1 | true | CC1CCCC1C1CCC(C)(C)C1 | O=C1COCC1C1=NCS(=O)(=O)N1 | 204.207 | 43.6735 | -1.5091 | 5 | 1 | 21 | 84.83 |
CC1=CC(NC(=C)NC(=S)N1)=NO | C=C1NC(=S)NC(C)=CC(=NO)N1 | false | CCC1CC(C)CC(C)CC(C)C1 | C=C1NC(=N)C=CNC(=S)N1 | 198.251 | 54.1236 | 0.2164 | 3 | 4 | 23 | 68.68 |
CN1C=NNC2=C(SC(C)=C2)C1=N | Cc1cc2c(s1)C(=N)N(C)C=NN2 | false | CC1CC2CCCC(C)C(C)C2C1 | N=C1NC=NNc2ccsc21 | 194.263 | 55.7624 | 1.68249 | 4 | 2 | 23 | 51.48 |
COC1=CC2=C(C=C1Cl)N(C)N=N2 | COc1cc2nnn(C)c2cc1Cl | false | CCC1CC2CCC(C)C2CC1C | c1ccc2[nH]nnc2c1 | 197.625 | 50.071 | 1.6303 | 4 | 0 | 21 | 39.94 |
O=C1SC=C2CNCCN=CNN12 | O=c1scc2n1NC=NCCNC2 | false | CC1CCC2CCCCCCCC12 | O=c1scc2n1NC=NCCNC2 | 198.251 | 53.0054 | -0.4152 | 6 | 2 | 23 | 58.42 |
C=CCC=CN1N=CSC1=NN=C | C=CCC=Cn1ncsc1=NN=C | false | CCCCCC1CCCC1CCC | N=c1[nH]ncs1 | 194.263 | 55.36 | 1.5077 | 5 | 0 | 23 | 42.54 |
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