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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC(C)S(=O)(=O)NN | CNCC(C)S(=O)(=O)NN | true | CCCC(C)C(C)(C)CC | 167.234 | 39.6316 | -1.6126 | 4 | 3 | 23 | 84.22 | |
O=S1(=O)CNC2C=CC=C12 | O=S1(=O)CNC2C=CC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2C=CC=C21 | 157.194 | 37.9335 | -0.2158 | 3 | 1 | 17 | 46.17 |
CCC1=C(O)N(O)C=C1Cl | CCc1c(Cl)cn(O)c1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 37.6693 | 1.6468 | 3 | 2 | 18 | 45.39 |
COC(=O)C(C)S(C)(=O)=O | COC(=O)C(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
CC(O)C=CC1=CSN=N1 | CC(O)C=Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 156.21 | 40.6238 | 0.9321 | 4 | 1 | 18 | 46.01 |
NC1(CO)CC2=NSC=C12 | NC1(CO)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 156.21 | 38.7692 | -0.1545 | 4 | 2 | 18 | 59.14 |
CC1NC2CC2(C)S1(=O)=O | CC1NC2CC2(C)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)CNC2CC21 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
CON(C(N)=S)C(=C)C=C | C=CC(=C)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 158.226 | 44.9704 | 0.7931 | 2 | 1 | 20 | 38.49 | |
OCC1=CSN=C1[N+]([O-])=O | O=[N+]([O-])c1nscc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
CC(O)C1=C(Cl)C(C)=CS1 | Cc1csc(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 176.668 | 44.6998 | 2.76322 | 2 | 1 | 19 | 20.23 |
C=CC1=CSC(N1)=NN=C | C=Cc1csc(=NN=C)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 153.21 | 43.8727 | 1.2355 | 3 | 1 | 17 | 40.51 |
CC(C)ON1SC=CC1=O | CC(C)On1sccc1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 159.21 | 40.295 | 0.7468 | 4 | 0 | 19 | 31.23 |
NN1C(=S)NCCC11CC1 | NN1C(=S)NCCC12CC2 | false | CC1CCCC2(CC2)C1C | S=C1NCCC2(CC2)N1 | 157.242 | 43.2091 | -0.0271 | 2 | 2 | 21 | 41.29 |
O=C1CC2C=CNC(=S)N12 | O=C1CC2C=CNC(=S)N12 | true | CC1CCCC2CC(C)C12 | O=C1CC2C=CNC(=S)N12 | 154.194 | 40.1247 | -0.0109 | 2 | 1 | 16 | 32.34 |
CC1=CN(CC#C)C(=N)S1 | C#CCn1cc(C)sc1=N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 152.222 | 41.7337 | 0.97069 | 3 | 1 | 18 | 28.78 |
CCC1=NC(C#N)=C(O)S1 | CCc1nc(C#N)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 37.8718 | 1.28278 | 4 | 1 | 16 | 56.91 |
CC=CC(=O)C1=NSN=C1 | CC=CC(=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
CCN1C=C(Cl)C(C=C)=C1 | C=Cc1cn(CC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.628 | 45.207 | 2.8044 | 1 | 0 | 20 | 4.93 |
ON1C=C(SC1=N)N1CC1 | N=c1sc(N2CC2)cn1O | false | CC1CC(C2CC2)CC1C | N=c1[nH]cc(N2CC2)s1 | 157.198 | 37.5612 | 0.08637 | 5 | 2 | 17 | 52.02 |
CN(CC(N)=O)S(C)(=O)=O | CN(CC(N)=O)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.202 | 36.6682 | -1.6369 | 3 | 1 | 20 | 80.47 | |
ON=CCC1=CC(O)=CS1 | ON=CCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.194 | 39.9663 | 1.4562 | 4 | 2 | 17 | 52.82 |
CC1(CO1)C1=CNC(=N)S1 | CC1(c2c[nH]c(=N)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]cc(C2CO2)s1 | 156.21 | 37.8284 | 0.80107 | 3 | 2 | 18 | 52.17 |
CN1C=CCCN(N)C1=S | CN1C=CCCN(N)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
CC1=CC=C(S1)C=CC#C | C#CC=Cc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 148.23 | 46.923 | 2.70292 | 1 | 0 | 18 | 0 |
CCCOC1COS1(=O)=O | CCCOC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CCC1=CC(=O)S(=O)(=O)C1 | CCC1=CC(=O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=C1C=CCS1(=O)=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CCCOC1=C(C)C=NS1 | CCCOc1sncc1C | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.637 | 2.24032 | 3 | 0 | 21 | 22.12 |
CCN(C)C1=NSC(C)=C1 | CCN(C)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.254 | 45.795 | 1.90762 | 3 | 0 | 22 | 16.13 |
O=S1(=O)OC2CC2C2OC12 | O=S1(=O)OC2CC2C2OC21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)OC2CC2C2OC21 | 162.166 | 30.5608 | -0.5402 | 4 | 0 | 16 | 55.9 |
O=S1(=O)CCC2(CC2)CO1 | O=S1(=O)CCC2(CC2)CO1 | true | CC1(C)CCC2(CC1)CC2 | O=S1(=O)CCC2(CC2)CO1 | 162.21 | 36.0228 | 0.5167 | 3 | 0 | 20 | 43.37 |
NNC1=NSC2=C1CCO2 | NNc1nsc2c1CCO2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCO2 | 157.198 | 39.1231 | 0.3636 | 5 | 2 | 17 | 60.17 |
ClC1=CN=C2C(=O)OC2=C1 | O=C1Oc2cc(Cl)cnc21 | false | CC1CCC2C(C)CC2C1 | O=C1Oc2cccnc21 | 155.54 | 34.2055 | 1.2676 | 3 | 0 | 12 | 39.19 |
C=C1N=C(NS1(=O)=O)C#N | C=C1N=C(C#N)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1N=CNS1(=O)=O | 157.154 | 34.2435 | -0.68732 | 4 | 1 | 13 | 82.32 |
CC1=NC2=NC(=O)CN2S1 | CC1=NC2=NC(=O)CN2S1 | true | CC1CC2CC(C)CC2C1 | O=C1CN2SC=NC2=N1 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
NCCC=C1CNC(=S)N1 | NCCC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 157.242 | 45.4908 | -0.3032 | 2 | 3 | 21 | 50.08 |
C=C1OCOC2=C1C=CS2 | C=C1OCOc2sccc21 | false | CC1CCCC2CCCC12 | C=C1OCOc2sccc21 | 154.19 | 39.933 | 2.0853 | 3 | 0 | 16 | 18.46 |
NC1=C(O)SC=C1N1CC1 | Nc1c(N2CC2)csc1O | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)cs1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
N=C1NC(CCC#N)=CS1 | N#CCCc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 153.21 | 38.4584 | 1.01185 | 3 | 2 | 17 | 63.43 |
CN(C)N1SC(O)=CC1=N | CN(C)n1sc(O)cc1=N | false | CC1CC(C)C(C(C)C)C1 | N=c1ccs[nH]1 | 159.214 | 39.8935 | -0.06773 | 5 | 2 | 19 | 52.25 |
NC1=C2C3CC(O3)C2=CS1 | Nc1scc2c1C1CC2O1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CC2O1 | 153.206 | 39.9154 | 1.8464 | 3 | 1 | 17 | 35.25 |
CC(CO)C1=CSC(=O)N1 | CC(CO)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.4405 | 0.5322 | 3 | 2 | 19 | 53.09 |
CNC(=S)N1CCC1C=O | CNC(=S)N1CCC1C=O | true | CCC(C)C1CCC1CC | C1CNC1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
COC1=C2CNC2=C(O)S1 | COc1sc(O)c2c1CN2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CN2 | 157.194 | 39.8625 | 1.3878 | 4 | 2 | 17 | 41.49 |
COCC1=C(Cl)C=C(N)N1 | COCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.9281 | 1.3967 | 2 | 2 | 19 | 51.04 |
CN=C1N(O)SC=C1C=C | C=Cc1csn(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 156.21 | 41.0715 | 0.9604 | 4 | 1 | 18 | 37.52 |
ClC1=CSC(C=C)=C1C#C | C#Cc1c(Cl)csc1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 168.648 | 47.355 | 3.0258 | 1 | 0 | 15 | 0 |
NC1(CNS1(=O)=O)C1CO1 | NC1(C2CO2)CNS1(=O)=O | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)NCC1C1CO1 | 164.186 | 33.5809 | -2.0268 | 4 | 2 | 18 | 84.72 |
CC1(CC1S(C)(=O)=O)C=C | C=CC1(C)CC1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CNCC1=C(Cl)C(O)=CN1 | CNCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2312 | 1.0931 | 2 | 3 | 19 | 48.05 |
CC1CC(O)(C=C)S1(=O)=O | C=CC1(O)CC(C)S1(=O)=O | false | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
ClC1=COC(CC#C)=C1Cl | C#CCc1occ(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 175.014 | 41.265 | 2.7621 | 1 | 0 | 14 | 13.14 |
CCC(C=C)C1=CSC=N1 | C=CC(CC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
CC1=C(OCC=C)C=CS1 | C=CCOc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.748 | 2.62132 | 2 | 0 | 20 | 9.23 |
CC(C)ONC1=NSC=C1 | CC(C)ONc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 158.226 | 41.9577 | 1.895 | 4 | 1 | 20 | 34.15 |
CN(C)C1=C(Cl)C(C)=CS1 | Cc1csc(N(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 175.684 | 48.393 | 2.77592 | 2 | 0 | 20 | 3.24 |
NCC1C2ONS(=O)(=O)C12 | NCC1C2ONS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NOC2CC21 | 164.186 | 33.2609 | -1.8233 | 4 | 2 | 18 | 81.42 |
CC1=CN(O)C(C#N)=C1Cl | Cc1cn(O)c(C#N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 36.0785 | 1.5589 | 3 | 1 | 15 | 48.95 |
OC1=CC(=O)C(Cl)=CN=C1 | O=c1cc(O)cncc1Cl | false | CC1CCCC(C)C(C)C1 | O=c1cccncc1 | 157.556 | 37.1818 | 0.8008 | 3 | 1 | 14 | 50.19 |
CN=CNCC1=NC=CS1 | CN=CNCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.3697 | 0.8908 | 3 | 1 | 19 | 37.28 |
O=C(N=C1NC=NS1)C#C | C#CC(=O)N=c1[nH]cns1 | false | CCC(C)CC1CCCC1 | N=c1[nH]cns1 | 153.166 | 35.8677 | -0.4683 | 3 | 1 | 13 | 58.11 |
CC(O)C(C)(C)S(O)(=O)=O | CC(O)C(C)(C)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 168.214 | 37.3084 | 0.0336 | 3 | 2 | 22 | 74.6 | |
CC=C1OC=CCS1(=O)=O | CC=C1OC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1OC=CCS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
OCC1=CSC=C1NC=N | N=CNc1cscc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 42.6482 | 1.25937 | 3 | 3 | 18 | 56.11 |
N=C1SNC(CCC#N)=C1 | N#CCCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 153.21 | 38.4584 | 1.01185 | 3 | 2 | 17 | 63.43 |
CC1=CC(Cl)=C(CC=C)S1 | C=CCc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 172.68 | 47.967 | 3.43842 | 1 | 0 | 19 | 0 |
N1C=NC(=C1)C1=CC=NS1 | c1cc(-c2c[nH]cn2)sn1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2c[nH]cn2)sn1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CC1CC11CCCS1(=O)=O | CC1CC12CCCS2(=O)=O | false | CC1CC12CCCC2(C)C | O=S1(=O)CCCC12CC2 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
O=CN1C2CC2NS1(=O)=O | O=CN1C2CC2NS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)NC2CC2N1 | 162.17 | 32.1515 | -1.5663 | 3 | 1 | 16 | 66.48 |
CCC1=C(SC(N)=N1)C=O | CCc1nc(N)sc1C=O | false | CCC1CC(C)CC1CC | c1cscn1 | 156.21 | 41.2919 | 1.1002 | 4 | 1 | 18 | 55.98 |
CN1CCCN(N=C)C1=S | C=NN1CCCN(C)C1=S | false | CCC1CCCC(C)C1C | S=C1NCCCN1 | 157.242 | 46.1 | 0.5244 | 2 | 0 | 21 | 18.84 |
NC1=NN=C(CC2CC2)S1 | Nc1nnc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1nnc(CC2CC2)s1 | 155.226 | 40.7494 | 1.0728 | 4 | 1 | 19 | 51.8 |
CC1=CSC(C=C)=C1NN | C=Cc1scc(C)c1NN | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.238 | 46.9571 | 1.98512 | 3 | 2 | 20 | 38.05 |
CC1=C(SN=C1C=C)C=C | C=Cc1nsc(C=C)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 151.234 | 47.033 | 2.73752 | 2 | 0 | 19 | 12.89 |
N=C1NC(=O)CCS1(=O)=O | N=C1NC(=O)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1NC(=O)CCS1(=O)=O | 162.17 | 34.2732 | -1.14413 | 4 | 2 | 16 | 87.09 |
COC1=CSC=C1C1CC1 | COc1cscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 154.234 | 42.846 | 2.6341 | 2 | 0 | 20 | 9.23 |
C1C2CN1C1=NSC=C1C2 | c1snc2c1CC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1CC1CN2C1 | 152.222 | 41.521 | 1.1354 | 3 | 0 | 18 | 16.13 |
CON1CC=CCS1(=O)=O | CON1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CCNCC#CS(N)(=O)=O | CCNCC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 | |
CC(C)(C#C)N(O)C(N)=S | C#CC(C)(C)N(O)C(N)=S | false | CCC(C)(C)C(C)C(C)C | 158.226 | 43.3229 | 0.333 | 2 | 2 | 20 | 49.49 | |
NCC(NC(N)=S)=CC#C | C#CC=C(CN)NC(N)=S | false | CCCC(CC)CC(C)C | 155.226 | 45.8915 | -0.7046 | 2 | 3 | 19 | 64.07 | |
NCC#CC1=C(O)SC=N1 | NCC#Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 39.7112 | 0.1589 | 4 | 2 | 16 | 59.14 |
CC(=O)N(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C(C)=O | false | CCC(C)(C)C(C)C(C)C | 162.17 | 34.4602 | -1.3709 | 4 | 1 | 16 | 80.47 | |
CC1(CN(O)C(=S)N1)C#C | C#CC1(C)CN(O)C(=S)N1 | false | CCC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 156.21 | 41.4642 | -0.0424 | 2 | 2 | 18 | 35.5 |
CC1=CC2CN2C(=S)N1N | CC1=CC2CN2C(=S)N1N | true | CC1CC2CC2C(C)C1C | S=C1NC=CC2CN12 | 155.226 | 42.8754 | 0.0486 | 2 | 1 | 19 | 32.27 |
CS(=O)(=O)C1OC1CC=O | CS(=O)(=O)C1OC1CC=O | true | CCCC1CC1C(C)(C)C | C1CO1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 63.74 |
CC1=NC=C(NCC#C)S1 | C#CCNc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 44.1737 | 1.49662 | 3 | 1 | 18 | 24.92 |
COC1C2CN2CS1(=O)=O | COC1C2CN2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | O=S1(=O)CC2CN2C1 | 163.198 | 35.0778 | -0.971 | 4 | 0 | 19 | 46.38 |
CCS(=O)(=O)C(=C)C(C)=C | C=C(C)C(=C)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CCC1OC1C1=NC=NS1 | CCC1OC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CO2)n1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 38.31 |
CC1=C(Cl)C=CC(=O)N=C1 | Cc1cnc(=O)ccc1Cl | false | CC1CCC(C)C(C)CC1 | O=c1cccccn1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
S=C1NOCC2NCC2N1 | S=C1NOCC2NCC2N1 | true | CC1CCCC2CCC2C1 | S=C1NOCC2NCC2N1 | 159.214 | 40.4001 | -1.2639 | 3 | 3 | 19 | 45.32 |
CN(C)C1=NC(O)=C(N)S1 | CN(C)c1nc(O)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 159.214 | 42.5182 | 0.4969 | 5 | 2 | 19 | 62.38 |
CC1=CSC=C1CCCN | Cc1cscc1CCCN | false | CCCCC1CCCC1C | c1ccsc1 | 155.266 | 46.4314 | 1.94782 | 2 | 1 | 23 | 26.02 |
CCC1=CNC(OC)=C1Cl | CCc1c[nH]c(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 159.616 | 41.7327 | 2.2391 | 1 | 1 | 20 | 25.02 |
CN1C=C(Cl)C(=O)N1C=C | C=Cn1c(=O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 158.588 | 41.07 | 0.9407 | 3 | 0 | 17 | 26.93 |
COCCC1=CNC(=O)S1 | COCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 159.21 | 40.5197 | 0.6253 | 3 | 1 | 19 | 42.09 |
CC(C)C1=NC(=NS1)C#C | C#Cc1nsc(C(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 152.222 | 41.933 | 1.6428 | 3 | 0 | 18 | 25.78 |
CC(=N)N1C(=C)CNC1=S | C=C1CNC(=S)N1C(C)=N | false | CC(C)C1C(C)CCC1C | C=C1CNC(=S)N1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
CC1NC2=C(SN=N2)C=C1 | CC1C=Cc2snnc2N1 | false | CC1CCC2CCCC2C1 | C1=Cc2snnc2NC1 | 153.21 | 42.0277 | 1.3653 | 4 | 1 | 17 | 37.81 |
CCCCC1=C(Cl)C=NS1 | CCCCc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.684 | 45.736 | 3.1391 | 2 | 0 | 20 | 12.89 |
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