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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1OC1C1=CC=CS1 | CCC1OC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CO2)c1 | 154.234 | 42.224 | 2.598 | 2 | 0 | 20 | 12.53 |
CC1=CC(C)=C(Cl)C(=O)N1 | Cc1cc(C)c(Cl)c(=O)[nH]1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 157.6 | 41.5467 | 1.64514 | 1 | 1 | 18 | 32.86 |
CC1=C(CNC=O)SC=C1 | Cc1ccsc1CNC=O | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 41.9597 | 1.30252 | 2 | 1 | 19 | 29.1 |
CC#CC1=CN(C)C(=O)S1 | CC#Cc1cn(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.112 | 0.8182 | 3 | 0 | 17 | 22 |
C=CC(=C)CC1=CSC=N1 | C=CC(=C)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.234 | 45.155 | 2.4278 | 2 | 0 | 19 | 12.89 |
OC1CC1C1=NC=C(O)S1 | Oc1cnc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CC2)n1 | 157.194 | 37.1436 | 0.6969 | 4 | 2 | 17 | 53.35 |
CC1CCCC(O)S1(=O)=O | CC1CCCC(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CCCCC1 | 164.226 | 38.2396 | 0.292 | 3 | 1 | 22 | 54.37 |
OC1=CC2=C(CC(=O)C2)S1 | O=C1Cc2cc(O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2C1 | 154.19 | 38.3988 | 1.1214 | 3 | 1 | 16 | 37.3 |
O=C1COCC2=C1SC=N2 | O=C1COCc2ncsc21 | false | CC1CCCC2CCCC12 | O=C1COCc2ncsc21 | 155.178 | 36.1005 | 0.856 | 4 | 0 | 15 | 39.19 |
CNS(=O)(=O)C(CO)=CN | CNS(=O)(=O)C(=CN)CO | false | CCC(CC)C(C)(C)CC | 166.202 | 37.3357 | -1.672 | 4 | 3 | 20 | 92.42 | |
CC1(O)C=CC2=NSC=C12 | CC1(O)C=Cc2nscc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2nscc2C1 | 153.206 | 40.7188 | 1.3774 | 3 | 1 | 17 | 33.12 |
NC1=C(OCC#C)N=CS1 | C#CCOc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
NCCN1OC=C(Cl)C1=N | N=c1c(Cl)con1CCN | false | CCCC1CCC(C)C1C | N=c1cco[nH]1 | 161.592 | 36.6171 | 0.17267 | 4 | 2 | 18 | 67.94 |
C#CC1=NSC2=C1OC=C2 | C#Cc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CC(=C)C(=C)C1=CC=NS1 | C=C(C)C(=C)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
OS(=O)(=O)C(CC=O)C#C | C#CC(CC=O)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.166 | 34.8506 | -0.535 | 3 | 1 | 16 | 71.44 | |
NN1C(=N)CC2=CSC=C12 | N=C1Cc2cscc2N1N | false | CC1CC2CCCC2C1C | N=C1Cc2cscc2N1 | 153.21 | 42.4161 | 0.96157 | 3 | 2 | 17 | 53.11 |
OC1=CC2=C(S1)C=CCO2 | Oc1cc2c(s1)C=CCO2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2OC1 | 154.19 | 40.5128 | 1.8593 | 3 | 1 | 16 | 29.46 |
COCC1=CC(Cl)=C(N)N1 | COCc1cc(Cl)c(N)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 40.9281 | 1.3967 | 2 | 2 | 19 | 51.04 |
CNCCC(C)NC(N)=S | CNCCC(C)NC(N)=S | true | CCCCC(C)CC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
CC1C2N1NC(=S)NC2=O | CC1C2C(=O)NC(=S)NN12 | false | CC1CC(C)C2C(C)C2C1 | O=C1NC(=S)NN2CC12 | 157.198 | 38.9654 | -1.0216 | 3 | 2 | 17 | 44.14 |
C1NC2C1CC1=NSN=C21 | C1NC2c3nsnc3CC12 | false | C1CC2CC3CCC3C2C1 | C1NC2c3nsnc3CC12 | 153.21 | 37.8467 | 0.3547 | 4 | 1 | 17 | 37.81 |
O=S1(=O)NC=CCC11CN1 | O=S1(=O)NC=CCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NC=CCC12CN2 | 160.198 | 36.5462 | -0.8773 | 3 | 2 | 18 | 68.11 |
CNC(=S)N(C=C)C=NC | C=CN(C=NC)C(=S)NC | false | CCCC(CC)C(C)CC | 157.242 | 48.1097 | 0.5943 | 2 | 1 | 21 | 27.63 | |
CNN(C)S(=O)(=O)C=CC | CC=CS(=O)(=O)N(C)NC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 | |
CN(N1CCC1)S(N)(=O)=O | CN(N1CCC1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 165.218 | 37.0602 | -1.2576 | 3 | 1 | 21 | 66.64 |
CCN1SC(=CC1=O)C#C | C#Cc1cc(=O)n(CC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 153.206 | 42.188 | 0.911 | 3 | 0 | 17 | 22 |
CCC1=NC(C)=C(S1)C=C | C=Cc1sc(CC)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.25 | 46.32 | 2.65692 | 2 | 0 | 21 | 12.89 |
CNC1=C2OCC2=C(C)S1 | CNc1sc(C)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 155.222 | 42.9347 | 1.99062 | 3 | 1 | 19 | 21.26 |
CS(=O)(=O)CC1(CO)CC1 | CS(=O)(=O)CC1(CO)CC1 | true | CCC1(CC(C)(C)C)CC1 | C1CC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
NC1=NC=C(S1)C(O)C=C | C=CC(O)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.6832 | 0.9447 | 4 | 2 | 18 | 59.14 |
CN=C1N=CS(=O)(=O)C=N1 | CN=C1N=CS(=O)(=O)C=N1 | true | CCC1CCC(C)(C)CC1 | N=C1N=CS(=O)(=O)C=N1 | 159.17 | 39.2628 | -0.5428 | 3 | 0 | 15 | 71.22 |
CCC1=CC=CC(C)=C1Cl | CCc1cccc(C)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 154.64 | 45.567 | 3.21082 | 0 | 0 | 21 | 0 |
C=CN1SC=C(C#C)C1=N | C#Cc1csn(C=C)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 150.206 | 42.4857 | 1.11087 | 3 | 1 | 16 | 28.78 |
CC(C)C#CC1=CSC=C1 | CC(C)C#Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 150.246 | 46.035 | 2.7556 | 1 | 0 | 20 | 0 |
C=CC(=O)N=C1NN=CS1 | C=CC(=O)N=c1[nH]ncs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 155.182 | 37.2317 | 0.0845 | 3 | 1 | 15 | 58.11 |
O=C1CN(C1)C1=NSN=C1 | O=C1CN(c2cnsn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2cnsn2)C1 | 155.182 | 37.129 | -0.0728 | 5 | 0 | 15 | 46.09 |
COC1=CSC=C1NC=O | COc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 40.5577 | 1.325 | 3 | 1 | 17 | 38.33 |
CCC1=C(SC=C1)C=NO | CCc1ccsc1C=NO | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.0775 | 2.1186 | 3 | 1 | 19 | 32.59 |
CC(C=O)C1=CSC(=O)N1 | CC(C=O)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 39.4187 | 0.7388 | 3 | 1 | 17 | 49.93 |
NC1CNC(=S)NCC=C1 | NC1C=CCNC(=S)NC1 | false | CC1CCCCC(C)CC1 | S=C1NCC=CCCN1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
O=CNC1=CCS(=O)(=O)C1 | O=CNC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 161.182 | 35.9365 | -0.9553 | 3 | 1 | 17 | 63.24 |
O=S1(=O)C2CC1OC=CO2 | O=S1(=O)C2CC1OC=CO2 | true | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CC1OC=CO2 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
NN1C(C=C)=CC(Cl)=C1N | C=Cc1cc(Cl)c(N)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 44.0958 | 1.0805 | 3 | 2 | 18 | 56.97 |
CCC1=CSC=C1[N+]([O-])=O | CCc1cscc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 40.3514 | 2.2187 | 3 | 0 | 17 | 43.14 |
NCC(N)C1=NC(O)=CS1 | NCC(N)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.214 | 39.7616 | -0.1928 | 5 | 3 | 19 | 85.16 |
NCC1CNNS(=O)(=O)C1 | NCC1CNNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 165.218 | 37.4696 | -2.0011 | 4 | 3 | 21 | 84.22 |
CC1=C(N2CC2)C(Cl)=CS1 | Cc1scc(Cl)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 173.668 | 46.279 | 2.52992 | 2 | 0 | 18 | 3.01 |
CC1C(N)CC2=C1SN=N2 | CC1c2snnc2CC1N | false | CC1CC2CCCC2C1C | C1Cc2nnsc2C1 | 155.226 | 40.0034 | 0.525 | 4 | 1 | 19 | 51.8 |
OC12CCCC1CS2(=O)=O | O=S1(=O)CC2CCCC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)CC2CCCC21 | 162.21 | 36.0776 | -0.0965 | 3 | 1 | 20 | 54.37 |
O=C1CCS(=O)(=O)COC1 | O=C1CCS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | O=C1CCS(=O)(=O)COC1 | 164.182 | 34.2298 | -0.6519 | 4 | 0 | 18 | 60.44 |
COC1=C(C#C)C(Cl)=CO1 | C#Cc1c(Cl)coc1OC | false | CCC1CCC(C)C1CC | c1ccoc1 | 156.568 | 38.205 | 1.9229 | 2 | 0 | 15 | 22.37 |
CCC1=CN(C)S(=O)(=O)C1 | CCC1=CN(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CC1=C(CN2CC2)C=CS1 | Cc1sccc1CN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CN2CC2)cs1 | 153.25 | 44.333 | 1.87212 | 2 | 0 | 21 | 3.01 |
O=S1(=O)NNCC11CCN1 | O=S1(=O)NNCC12CCN2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)NNCC12CCN2 | 163.202 | 35.4089 | -1.8864 | 4 | 3 | 19 | 70.23 |
CC1(N)CC1C1=NC=CS1 | CC1(N)CC1c1nccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CC2)n1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
CNC1(CCC1)S(O)(=O)=O | CNC1(S(=O)(=O)O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 165.214 | 37.1903 | -0.0262 | 3 | 2 | 21 | 66.4 |
CC1=CC(=NS1)C(=C)C=O | C=C(C=O)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
CCC1=CN(SC1=O)C=O | CCc1cn(C=O)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.194 | 40.1055 | 0.5105 | 4 | 0 | 17 | 39.07 |
CC1=C2C=CON2C(=O)S1 | Cc1sc(=O)n2occc12 | false | CC1CC(C)C2CCCC12 | O=c1scc2ccon12 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
O=S1(=O)OCC(CO1)C#C | C#CC1COS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)OCCCO1 | 162.166 | 33.1468 | -0.4726 | 4 | 0 | 16 | 52.6 |
CC(CO)N1N=CSC1=N | CC(CO)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 159.214 | 37.7555 | -0.02263 | 5 | 2 | 19 | 61.9 |
CC(N=CNO)S(C)(=O)=O | CC(N=CNO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 37.72 | -0.6159 | 4 | 2 | 20 | 78.76 | |
O=S1(=O)COCC2COC12 | O=S1(=O)COCC2COC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)COCC2COC21 | 164.182 | 32.9688 | -0.6386 | 4 | 0 | 18 | 52.6 |
NC1=C2N3CC(C3)C2=CS1 | Nc1scc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CN2C1 | 152.222 | 43.6854 | 1.2475 | 3 | 1 | 18 | 29.26 |
CC1=C(O)C2=C(S1)C=NO2 | Cc1sc2cnoc2c1O | false | CC1CC2CCCC2C1C | c1cc2oncc2s1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CCS(=O)(=O)C1=CON=N1 | CCS(=O)(=O)c1conn1 | false | CCC(C)(C)C1CCCC1 | c1conn1 | 162.17 | 32.0248 | -0.1368 | 5 | 0 | 16 | 73.06 |
C=CN=CNC1=NSC=C1 | C=CN=CNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 44.4257 | 1.7268 | 3 | 1 | 17 | 37.28 |
CC1=CC2=C(C1)SC=C2N | CC1=Cc2c(N)csc2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 151.234 | 46.0864 | 2.2897 | 2 | 1 | 19 | 26.02 |
CC(N(C)C=O)S(N)(=O)=O | CC(N(C)C=O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.3962 | -1.2909 | 3 | 1 | 20 | 80.47 | |
NC(=O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)C(N)=O | false | CCCCC(C)(C)C(C)C | 161.182 | 36.8202 | -0.4968 | 3 | 1 | 17 | 77.23 | |
ClC1=C(OC=C1)C#CC#N | N#CC#Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 151.552 | 36.209 | 1.80808 | 2 | 0 | 12 | 36.93 |
C=C1C=CNC(=S)N2CC12 | C=C1C=CNC(=S)N2CC12 | true | CC1CCCC(C)C2CC12 | C=C1C=CNC(=S)N2CC12 | 152.222 | 44.5077 | 0.6286 | 1 | 1 | 18 | 15.04 |
CC1(C)CCS(=O)(=O)C1O | CC1(C)CCS(=O)(=O)C1O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
NC1=C2C(CS2(=O)=O)=CN1 | Nc1[nH]cc2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2c[nH]cc21 | 158.182 | 36.0949 | -0.1158 | 3 | 2 | 16 | 75.95 |
CC=C1CC(=O)S(=O)(=O)C1 | CC=C1CC(=O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CC(=O)S(=O)(=O)C1 | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC1=CN2SC(=N)NC2=C1 | Cc1cc2[nH]c(=N)sn2c1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2cccn2s1 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
CC(C)CC1=CC(N)=CS1 | CC(C)Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.2734 | 2.5288 | 2 | 1 | 23 | 26.02 |
CCC1=CSC=C1C1CO1 | CCc1cscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 154.234 | 42.39 | 2.3818 | 2 | 0 | 20 | 12.53 |
CC1(N)CC2=CSC(O)=C12 | CC1(N)Cc2csc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1scc2c1CC2 | 155.222 | 41.2272 | 1.1837 | 3 | 2 | 19 | 46.25 |
O=CC1C2CS(=O)(=O)NC12 | O=CC1C2CS(=O)(=O)NC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 161.182 | 33.7545 | -1.2671 | 3 | 1 | 17 | 63.24 |
CCOC1=C(O)SC=C1C | CCOc1c(C)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 158.222 | 41.8898 | 2.16082 | 3 | 1 | 20 | 29.46 |
CC(NC(N)=N)S(C)(=O)=O | CC(NC(=N)N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.218 | 39.3556 | -1.13993 | 3 | 3 | 21 | 96.04 | |
CC1NC(=S)NC(C)C1N | CC1NC(=S)NC(C)C1N | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 159.258 | 45.7688 | -0.4316 | 2 | 3 | 23 | 50.08 |
C=CC1CC2=C(N1)N=NS2 | C=CC1Cc2snnc2N1 | false | CCC1CC2CCCC2C1 | C1Cc2snnc2N1 | 153.21 | 41.2207 | 1.0607 | 4 | 1 | 17 | 37.81 |
CC(C1(O)CC1)S(C)(=O)=O | CC(C1(O)CC1)S(C)(=O)=O | true | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
N=C1SN=C2C=CCON12 | N=c1snc2n1OCC=C2 | false | CC1CCC2CCCCC12 | N=c1snc2n1OCC=C2 | 155.182 | 36.4397 | -0.12053 | 5 | 1 | 15 | 50.9 |
CC#CS(=O)(=O)CNN=C | C=NNCS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 160.198 | 39.9215 | -0.4553 | 4 | 1 | 18 | 58.53 | |
CC(=N)NCC1=NSC=C1 | CC(=N)NCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.226 | 42.3544 | 1.22987 | 3 | 2 | 19 | 48.77 |
CON=C1SC=CN1C=N | CON=c1sccn1C=N | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.0627 | 0.46687 | 5 | 1 | 17 | 50.37 |
O=C1SNC2=C1CN1CC21 | O=c1s[nH]c2c1CN1CC21 | false | CC1CCC2C1CC1CC12 | O=c1s[nH]c2c1CN1CC21 | 154.194 | 38.0907 | 0.3067 | 3 | 1 | 16 | 35.87 |
COCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCOC | false | CCCCCC(C)(C)CC | 164.182 | 35.5808 | -0.4301 | 4 | 0 | 18 | 52.6 | |
COCC1CC2=CSN=C12 | COCC1Cc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 155.222 | 40.435 | 1.4292 | 3 | 0 | 19 | 22.12 |
CCC1=NC(SN1C)=NO | CCc1nc(=NO)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1nc[nH]s1 | 159.214 | 37.8125 | 0.3339 | 5 | 1 | 19 | 50.41 |
CC1(C)CC=COS1(=O)=O | CC1(C)CC=COS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=CO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
O=C1NC(C#N)=C(S1)C#C | C#Cc1sc(=O)[nH]c1C#N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 150.162 | 37.5897 | 0.28938 | 3 | 1 | 12 | 56.65 |
NC1CCC2=C(C1)SN=N2 | NC1CCc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1CCc2snnc2C1 | 155.226 | 39.9094 | 0.3541 | 4 | 1 | 19 | 51.8 |
NC1CC(O)C2=C1SC=N2 | NC1CC(O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | c1nc2c(s1)CCC2 | 156.21 | 38.6192 | 0.58 | 4 | 2 | 18 | 59.14 |
O=S1(=O)NC2CNC1C=C2 | O=S1(=O)NC2C=CC1NC2 | false | CC1(C)CC2CCC1CC2 | O=S1(=O)NC2C=CC1NC2 | 160.198 | 36.7742 | -1.2265 | 3 | 2 | 18 | 58.2 |
CC(NN=C)=CS(O)(=O)=O | C=NNC(C)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 164.186 | 37.9903 | -0.0593 | 4 | 2 | 18 | 78.76 |
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