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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(=C)S(=O)(=O)C1C | C=C1CC(C)C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CCCS1(=O)=O | 160.238 | 41.3028 | 1.3432 | 2 | 0 | 22 | 34.14 |
O=S1(=O)CC=CC2(CO2)C1 | O=S1(=O)CC=CC2(CO2)C1 | true | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC=CC2(CO2)C1 | 160.194 | 36.4768 | -0.26 | 3 | 0 | 18 | 46.67 |
NC1(CO)CC2=NSN=C12 | NC1(CO)Cc2nsnc21 | false | CCC1(C)CC2CCCC21 | C1Cc2nsnc21 | 157.198 | 36.5642 | -0.7595 | 5 | 2 | 17 | 72.03 |
CNCS(=O)(=O)CC=CC | CC=CCS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
CN(C(C)=N)C1=CN=CS1 | CC(=N)N(C)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CN1NC2C(O)C2NC1=S | CN1NC2C(O)C2NC1=S | true | CC1CC2C(C)C2CC1C | S=C1NNC2CC2N1 | 159.214 | 40.2152 | -1.5774 | 3 | 3 | 19 | 47.53 |
CCON(C)S(=O)(=O)CC | CCON(C)S(=O)(=O)CC | true | CCCC(C)C(C)(C)CC | 167.23 | 38.8498 | 0.2194 | 3 | 0 | 23 | 46.61 | |
CCS(=O)(=O)C1=CCOC1 | CCS(=O)(=O)C1=CCOC1 | true | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
NCC1=NC(N)=C(CO)S1 | NCc1nc(N)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.3406 | -0.3237 | 5 | 3 | 19 | 85.16 |
C#CC1=C2CCN=C2SN1 | C#CC1=C2CCN=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 150.206 | 43.5047 | 0.9273 | 3 | 1 | 16 | 24.39 |
CC1=CSC=C1C=CC#N | Cc1cscc1C=CC#N | false | CCCCC1CCCC1C | c1ccsc1 | 149.218 | 43.703 | 2.5933 | 2 | 0 | 17 | 23.79 |
CC(=CC#C)S(=O)(=O)C#N | C#CC=C(C)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CC#CCC1=NSC(=O)N1 | CC#CCc1nsc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]cns1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
S=C1NOC2CCC(C2)N1 | S=C1NOC2CCC(C2)N1 | true | CC1CCC2CCC(C1)C2 | S=C1NOC2CCC(C2)N1 | 158.226 | 41.3814 | 0.3168 | 2 | 2 | 20 | 33.29 |
C=CC=CC1=NC(=O)SN1 | C=CC=Cc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
CC1=CSC2=C1NNC=N2 | Cc1csc2c1NNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2sccc2NN1 | 153.21 | 43.9664 | 1.64642 | 4 | 2 | 17 | 36.42 |
CN(CC1=NSC=N1)C=O | CN(C=O)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 157.198 | 37.44 | 0.1263 | 4 | 0 | 17 | 46.09 |
ClC1=CN(N=CC=C)N=C1 | C=CC=Nn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 155.588 | 41.324 | 1.5564 | 3 | 0 | 16 | 30.18 |
CC1CC1OS(=O)(=O)CN | CC1CC1OS(=O)(=O)CN | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.214 | 36.6282 | -0.3426 | 4 | 1 | 21 | 69.39 |
O=CC12CC(CO1)S2(=O)=O | O=CC12CC(CO1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2COC1C2 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CC1=NC2=C(O1)C=C(O)S2 | Cc1nc2sc(O)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NC(=N)C1=CNC(O)=C1Cl | N=C(N)c1c[nH]c(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.576 | 38.4836 | 0.65777 | 2 | 4 | 16 | 85.89 |
O=S1(=O)NCCC2CCN12 | O=S1(=O)NCCC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NCCC2CCN21 | 162.214 | 36.6505 | -0.7012 | 2 | 1 | 20 | 49.41 |
NN1C=C2N=CSC2=C1O | Nn1cc2ncsc2c1O | false | CC1CC2CCCC2C1C | c1nc2c[nH]cc2s1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
OC1=CC=C(CCC=O)S1 | O=CCCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3688 | 1.5852 | 3 | 1 | 18 | 37.3 |
CNN1C2CC2NS1(=O)=O | CNN1C2CC2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)NC2CC2N1 | 163.202 | 35.1472 | -1.5883 | 3 | 2 | 19 | 61.44 |
NC1C2OC1C1=CSC=C21 | NC1C2OC1c1cscc12 | false | CC1C2CC1C1CCCC21 | c1scc2c1C1CC2O1 | 153.206 | 38.8614 | 1.2014 | 3 | 1 | 17 | 35.25 |
CC1C2NCC1(C)S2(=O)=O | CC1C2NCC1(C)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CNC1C2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
CC(O)C1=NSC=C1C#N | CC(O)c1nscc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.194 | 37.4628 | 1.06808 | 4 | 1 | 16 | 56.91 |
CC(OC1=NC=CS1)=NN | CC(=NN)Oc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.198 | 40.0384 | 0.814 | 5 | 1 | 17 | 60.5 |
O=CS(=O)(=O)COCC#C | C#CCOCS(=O)(=O)C=O | false | CCCCCC(C)(C)CC | 162.166 | 35.3223 | -0.8013 | 4 | 0 | 16 | 60.44 | |
CN1SC2=C(NN=C2)C1=O | Cn1sc2cn[nH]c2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]sc2cn[nH]c12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
OCC1=NNCCS1(=O)=O | O=S1(=O)CCNN=C1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 164.186 | 36.3103 | -1.6898 | 5 | 2 | 18 | 78.76 |
OC1=C(N=NS1)C1CCC1 | Oc1snnc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1snnc1C1CCC1 | 156.21 | 38.1658 | 1.5112 | 4 | 1 | 18 | 46.01 |
CCC1(CC)CS(=O)(=O)N1 | CCC1(CC)CS(=O)(=O)N1 | true | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 163.242 | 40.2355 | 0.4782 | 2 | 1 | 23 | 46.17 |
CCC1C=CC2=CSN=C12 | CCC1C=Cc2csnc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CC(N)C#CC1=NSC=C1 | CC(N)C#Cc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 152.222 | 42.6414 | 0.8418 | 3 | 1 | 18 | 38.91 |
C(C1CNC1)C1=NSN=C1 | c1nsnc1CC1CNC1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1CC1CNC1 | 155.226 | 39.9727 | 0.3 | 4 | 1 | 19 | 37.81 |
CN1SC(=NN=C)C(C)=C1 | C=NN=c1sn(C)cc1C | false | CCCC1CC(C)CC1C | N=c1cc[nH]s1 | 155.226 | 43.139 | 0.91132 | 4 | 0 | 19 | 29.65 |
CC(C#N)C1=NSN=C1N | CC(C#N)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 154.198 | 38.3494 | 0.74738 | 5 | 1 | 16 | 75.59 |
NC1=CS(=O)(=O)N=C1C#C | C#CC1=NS(=O)(=O)C=C1N | false | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 156.166 | 37.4582 | -0.7959 | 3 | 1 | 14 | 72.52 |
NCC#CC1=CSNC1=O | NCC#Cc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 154.194 | 40.8721 | -0.2534 | 3 | 2 | 16 | 58.88 |
CC=C1CN(C=C)C(=S)N1 | C=CN1CC(=CC)NC1=S | false | CCC1CC(C)C(CC)C1 | C=C1CNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
OC(=O)C1=CSC(C=C)=N1 | C=Cc1nc(C(=O)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.178 | 39.1643 | 1.4843 | 3 | 1 | 15 | 50.19 |
CN1CS(=O)(=O)CC1C#C | C#CC1CS(=O)(=O)CN1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 159.21 | 39.0378 | -0.6941 | 3 | 0 | 19 | 37.38 |
CN1C(=O)SC(C)=C1CN | Cc1sc(=O)n(C)c1CN | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 158.226 | 42.1884 | 0.21392 | 4 | 1 | 20 | 48.02 |
S=C1NCC2(CN2N1)C#C | C#CC12CNC(=S)NN1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CN2N1 | 153.21 | 42.0064 | -0.9333 | 2 | 2 | 17 | 27.07 |
O=C1NC2=C(S1)C(=O)CC2 | O=C1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=C1CCc2[nH]c(=O)sc21 | 155.178 | 37.5912 | 0.5653 | 3 | 1 | 15 | 49.93 |
CC=C1CC(=C)S(=O)(=O)C1 | C=C1CC(=CC)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC(=C)S(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CCC(=N)NS(=O)(=O)C=O | CCC(=N)NS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 164.186 | 36.8237 | -0.51673 | 4 | 2 | 18 | 87.09 | |
NC1=C(O)C2=C(N1)SN=C2 | Nc1[nH]c2sncc2c1O | false | CC1CC2CCCC2C1C | c1cc2cnsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CCC1=NC=C(S1)C1CN1 | CCc1ncc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CN2)s1 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 34.83 |
C1C2N1N=CC1=C2SN=C1 | C1=NN2CC2c2sncc21 | false | C1CC2CCC3CC3C2C1 | C1=NN2CC2c2sncc21 | 151.194 | 39.155 | 0.8473 | 4 | 0 | 15 | 28.26 |
CCC(=CC#C)S(N)(=O)=O | C#CC=C(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
CC(=O)CC1=C(N)C=NS1 | CC(=O)Cc1sncc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 40.9114 | 0.8568 | 4 | 1 | 18 | 55.98 |
OC1=C(NNC=N)SC=C1 | N=CNNc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 41.5259 | 0.97727 | 4 | 4 | 17 | 68.14 |
NC1=CC(=O)N=CC=C1Cl | Nc1cc(=O)nccc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
CC1=CC2=C(S1)C(=C)C=C2 | C=C1C=Cc2cc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Cc2ccsc21 | 148.23 | 47.124 | 3.09652 | 1 | 0 | 18 | 0 |
O=S(=O)(C#N)C1CCCO1 | N#CS(=O)(=O)C1CCCO1 | false | CCC(C)(C)C1CCCC1 | C1CCOC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
CC1CC=C(C=O)S1(=O)=O | CC1CC=C(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCC1 | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CNC(=S)N1CCCCN1 | CNC(=S)N1CCCCN1 | true | CCC(C)C1CCCCC1 | C1CCNNC1 | 159.258 | 45.6004 | 0.0911 | 2 | 2 | 23 | 27.3 |
NC=C1OC(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(=CN)O1 | false | CCC1CC(C)CC1(C)C | C=C1CS(=O)(=O)C(=C)O1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
COC=CS(=O)(=O)C#CC | CC#CS(=O)(=O)C=COC | false | CCCCC(C)(C)CCC | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
CON=CC1=CSC=C1O | CON=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 40.5868 | 1.434 | 4 | 1 | 17 | 41.82 |
O=S1(=O)C=CCCC11CC1 | O=S1(=O)C=CCCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CCCC12CC2 | 158.222 | 39.2588 | 1.2413 | 2 | 0 | 20 | 34.14 |
CC(N(C)C)S(=O)(=O)NO | CC(N(C)C)S(=O)(=O)NO | true | CCC(C)(C)C(C)C(C)C | 168.218 | 36.991 | -0.7974 | 4 | 2 | 22 | 69.64 | |
CN(C=O)C1=CSN=C1C | Cc1nscc1N(C)C=O | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.318 | 1.04412 | 3 | 0 | 18 | 33.2 |
CC1CCS(=O)(=O)C=NN1 | CC1CCS(=O)(=O)C=NN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=NNCCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
O=S1(=O)COC=NN=CC1 | O=S1(=O)CC=NN=COC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)CC=NN=COC1 | 162.17 | 36.7228 | -0.597 | 5 | 0 | 16 | 68.09 |
C=CN1OCS(=O)(=O)N=C1 | C=CN1C=NS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CONC=N1 | 162.17 | 35.3998 | -0.3073 | 4 | 0 | 16 | 58.97 |
CC1C(=O)N2SC(=O)C=C12 | CC1C(=O)n2sc(=O)cc21 | false | CC1CC2C(C)C(C)C2C1 | O=C1Cc2cc(=O)sn21 | 155.178 | 37.6205 | 0.6671 | 4 | 0 | 15 | 39.07 |
NN1C=CC(=C)CS1(=O)=O | C=C1C=CN(N)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CNS(=O)(=O)C1 | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CC1C(=C)NC(=S)NC1=C | C=C1NC(=S)NC(=C)C1C | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=C)NC(=S)N1 | 154.238 | 46.3134 | 1.1276 | 1 | 2 | 20 | 24.06 |
CCC1=CC=C(C)S1(=O)=O | CCC1=CC=C(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CC=C1 | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
OC1=C2CNCC2=C(O)S1 | Oc1sc(O)c2c1CNC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 157.194 | 38.1923 | 0.7625 | 4 | 3 | 17 | 52.49 |
CC1=C(Cl)C(C=CN)=NO1 | Cc1onc(C=CN)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 158.588 | 39.4714 | 1.56582 | 3 | 1 | 17 | 52.05 |
NC1=C2NCC2=C(S1)C#C | C#Cc1sc(N)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 150.206 | 43.9931 | 1.2371 | 3 | 2 | 16 | 38.05 |
OC1=CC=C(Cl)C=C1C#N | N#Cc1cc(Cl)ccc1O | false | CCC1CC(C)CCC1C | c1ccccc1 | 153.568 | 37.8318 | 1.91728 | 2 | 1 | 14 | 44.02 |
COCCN(C)NC(N)=S | COCCN(C)NC(N)=S | true | CCCCC(C)CC(C)C | 163.246 | 44.4271 | -0.6872 | 3 | 2 | 23 | 50.52 | |
CCOC1=NSC=C1CO | CCOc1nscc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.2058 | 1.0341 | 4 | 1 | 19 | 42.35 |
CC1=CSC=C1CCC=O | Cc1cscc1CCC=O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
OC1C2CS(=O)(=O)C1C=C2 | O=S1(=O)CC2C=CC1C2O | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2C=CC1C2 | 160.194 | 36.2116 | -0.6697 | 3 | 1 | 18 | 54.37 |
CNN1C(=S)NC(=C)C1=O | C=C1NC(=S)N(NC)C1=O | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
CC=CC(C)C1=NN=NS1 | CC=CC(C)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 155.226 | 40.933 | 1.6127 | 4 | 0 | 19 | 38.67 |
CNC1C(C)N(N)S1(=O)=O | CNC1C(C)N(N)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.2559 | -1.5605 | 4 | 2 | 21 | 75.43 |
NC1=C(SC(=N)N1)C1CC1 | N=c1[nH]c(N)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 155.226 | 40.9118 | 1.01527 | 3 | 3 | 19 | 65.66 |
CC1C2NC2S(=O)(=O)N1C | CC1C2NC2S(=O)(=O)N1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)NCC2NC21 | 162.214 | 36.8565 | -1.052 | 3 | 1 | 20 | 59.32 |
CNC(=S)NN1CC1C#N | CNC(=S)NN1CC1C#N | true | CCC(C)CC1CC1CC | C1CN1 | 156.214 | 40.9004 | -0.79692 | 3 | 2 | 18 | 50.86 |
CC1=CC(=NS1)C1CCC1 | Cc1cc(C2CCC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCC2)ns1 | 153.25 | 43.443 | 2.71902 | 2 | 0 | 21 | 12.89 |
NC1=CSC(C#C)=C1CO | C#Cc1scc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
CC=C1NC(=O)NS1(=O)=O | CC=C1NC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1NC(=O)NS1(=O)=O | 162.17 | 34.3442 | -0.5097 | 3 | 2 | 16 | 75.27 |
CC(=C)S(=O)(=O)N(N)C=N | C=C(C)S(=O)(=O)N(N)C=N | false | CCC(C)C(C)(C)C(C)C | 163.202 | 38.5439 | -0.36743 | 4 | 2 | 19 | 87.25 | |
CC1=C(O)N=C(S1)C(N)=N | Cc1sc(C(=N)N)nc1O | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.198 | 39.5319 | 0.44119 | 4 | 3 | 17 | 82.99 |
OC1CNC2=C1C(O)=CS2 | Oc1csc2c1C(O)CN2 | false | CC1CCC2CCC(C)C12 | c1cc2c(s1)NCC2 | 157.194 | 39.4333 | 0.9126 | 4 | 3 | 17 | 52.49 |
CC=C1COC2=C1SN=N2 | CC=C1COc2nnsc21 | false | CCC1CCC2CCCC12 | C=C1COc2nnsc21 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
N=C1N=COC2=C1C=NS2 | N=c1ncoc2sncc12 | false | CC1CCCC2CCCC12 | N=c1ncoc2sncc12 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
NCCC(O)C1=NC=CS1 | NCCC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
N#CC1=NC2=C(CCC2)S1 | N#Cc1nc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCC2 | 150.206 | 38.854 | 1.50348 | 3 | 0 | 16 | 36.68 |
CC=COS(=O)(=O)CC#N | CC=COS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CC1=CC(=CS1)N(N)C=O | Cc1cc(N(N)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 41.7864 | 0.89302 | 3 | 1 | 18 | 46.33 |
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