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#CC1=C(O)SN=C1C | CC#Cc1c(C)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
C1OC2CC1C1=C2SC=N1 | c1nc2c(s1)C1CC2CO1 | false | C1CC2C3CCC(C3)C2C1 | c1nc2c(s1)C1CC2CO1 | 153.206 | 38.165 | 1.7017 | 3 | 0 | 17 | 22.12 |
OC1C2NC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2NC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)C=CC2CC1N2 | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 66.4 |
NC(=S)N(C=C)C1COC1 | C=CN(C(N)=S)C1COC1 | false | CCC(C(C)C)C1CCC1 | C1COC1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 38.49 |
NC1=C2C(NC2=NS1)C=O | Nc1snc2c1C(C=O)N2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CN2 | 155.182 | 38.9541 | 0.3908 | 5 | 2 | 15 | 68.01 |
CC1(CC1C=O)NC(N)=S | CC1(NC(N)=S)CC1C=O | false | CCC1CC1(C)CC(C)C | C1CC1 | 158.226 | 42.4971 | -0.2029 | 2 | 2 | 20 | 55.12 |
O=CC#CCC1=CN=CS1 | O=CC#CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.19 | 39.658 | 0.8879 | 3 | 0 | 15 | 29.96 |
OCC1=CC=C(Cl)C=C1O | OCc1ccc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccccc1 | 158.584 | 39.0396 | 1.5379 | 2 | 2 | 17 | 40.46 |
CCN1C2CCC1S2(=O)=O | CCN1C2CCC1S2(=O)=O | true | CCC1C2CCC1C2(C)C | O=S1(=O)C2CCC1N2 | 161.226 | 38.1098 | 0.1827 | 3 | 0 | 21 | 37.38 |
ONS(=O)(=O)CC1CNC1 | O=S(=O)(CC1CNC1)NO | false | CCC(C)(C)CC1CCC1 | C1CNC1 | 166.202 | 35.0687 | -1.4856 | 4 | 3 | 20 | 78.43 |
CCC1=C(C=NS1)C(C)O | CCc1sncc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CC(O)CCOS(C)(=O)=O | CC(O)CCOS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
CNC1=NSC(=C1)C1CC1 | CNc1cc(C2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)sn1 | 154.238 | 43.6357 | 2.0622 | 3 | 1 | 20 | 24.92 |
CN1SC(=O)C(CC=O)=C1 | Cn1cc(CC=O)c(=O)s1 | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 39.328 | 0.1882 | 4 | 0 | 17 | 39.07 |
CS(=O)(=O)NN1CC1C#N | CS(=O)(=O)NN1CC1C#N | true | CCC1CC1CC(C)(C)C | C1CN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 72.97 |
CC1CCN(C)S(=O)(=O)N1 | CC1CCN(C)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NCCCN1 | 164.23 | 38.7645 | -0.4552 | 2 | 1 | 22 | 49.41 |
CC1C(N)CC2=C1C=NS2 | CC1c2cnsc2CC1N | false | CC1CC2CCCC2C1C | c1nsc2c1CCC2 | 154.238 | 42.2084 | 1.13 | 3 | 1 | 20 | 38.91 |
C#CC1=C2N=NOC2=NS1 | C#Cc1snc2onnc12 | false | CCC1CCC2CCCC12 | c1snc2onnc12 | 151.15 | 35.411 | 0.6606 | 5 | 0 | 11 | 51.81 |
CCC1NC(=S)N(C)C=C1 | CCC1C=CN(C)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CCC1ONC(=S)NN=C1 | CCC1C=NNC(=S)NO1 | false | CCC1CCCC(C)CC1 | S=C1NN=CCON1 | 159.214 | 42.5254 | 0.1601 | 3 | 2 | 19 | 45.65 |
O=S1(=O)COC2CCC2O1 | O=S1(=O)COC2CCC2O1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)COC2CCC2O1 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
OC(CC#C)C1=NN=NS1 | C#CCC(O)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 155.182 | 36.1138 | -0.0102 | 5 | 1 | 15 | 58.9 |
OC1CC1C1=CC(Cl)=CN1 | OC1CC1c1cc(Cl)c[nH]1 | false | CC1CCC(C2CC2C)C1 | c1c[nH]c(C2CC2)c1 | 157.6 | 39.1675 | 1.5163 | 1 | 2 | 18 | 36.02 |
OC1COC2=C(C1)N=CS2 | OC1COc2scnc2C1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)OCCC2 | 157.194 | 37.3198 | 0.4389 | 4 | 1 | 17 | 42.35 |
CC=C(C)C(=C)S(C)(=O)=O | C=C(C(C)=CC)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CON=C1SN2CCC2=N1 | CON=c1nc2n(s1)CC2 | false | CCCC1CC2CCC2C1 | N=c1nc2n(s1)CC2 | 157.198 | 36.38 | -0.0372 | 5 | 0 | 17 | 39.41 |
CC(C)C=C(C)NC(N)=S | CC(=CC(C)C)NC(N)=S | false | CC(C)CC(C)CC(C)C | 158.27 | 48.5161 | 1.3794 | 1 | 2 | 24 | 38.05 | |
CCN(C)C1=NC=C(O)S1 | CCN(C)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 42.7228 | 1.3048 | 4 | 1 | 20 | 36.36 |
NC1=NC(N)=C(OC=C)S1 | C=COc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 41.7638 | 0.8298 | 5 | 2 | 17 | 74.16 |
CN1NC(=O)C2=NSC=C12 | Cn1[nH]c(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | O=c1[nH][nH]c2csnc12 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
C1OC(C=C1)C1=NSN=N1 | C1=CC(c2nnsn2)OC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nnsn2)OC1 | 155.182 | 35.537 | 0.5606 | 5 | 0 | 15 | 47.9 |
CN1CCC=CNC(=S)N1 | CN1CCC=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=CCCNN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
NC1CCC2=C1SC(N)=C2 | Nc1cc2c(s1)C(N)CC2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 154.238 | 43.9808 | 1.2763 | 3 | 2 | 20 | 52.04 |
CC1=CSC=C1C(=C)C=C | C=CC(=C)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.246 | 48.287 | 3.25572 | 1 | 0 | 20 | 0 |
CC1CC1(C#N)S(C)(=O)=O | CC1CC1(C#N)S(C)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
OS(=O)(=O)C=CC#CC=C | C=CC#CC=CS(=O)(=O)O | false | CCCCCCC(C)(C)C | 158.178 | 38.6616 | 0.5773 | 2 | 1 | 16 | 54.37 | |
C1ON=CC1C1=CC=CS1 | C1=NOCC1c1cccs1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1cccs1 | 153.206 | 41.504 | 1.8477 | 3 | 0 | 17 | 21.59 |
C=CN1NCC(=C)S1(=O)=O | C=CN1NCC(=C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CNNS1(=O)=O | 160.198 | 38.0985 | -0.2064 | 3 | 1 | 18 | 49.41 |
CC1=C2COC2=C(S1)C=O | Cc1sc(C=O)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 154.19 | 38.7755 | 1.76142 | 3 | 0 | 16 | 26.3 |
CC=C1COCS(=O)(=O)C1 | CC=C1COCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | C=C1COCS(=O)(=O)C1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
NC=C1C(=O)C=CS1(=O)=O | NC=C1C(=O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C(=O)C=CS1(=O)=O | 159.166 | 35.3372 | -0.7023 | 4 | 1 | 15 | 77.23 |
C=C1NC(=S)NC1=CN=O | C=c1[nH]c(=S)[nH]c1=CN=O | false | CCCC1CC(C)CC1C | C=c1[nH]c(=S)[nH]c1=C | 155.182 | 41.0094 | -0.01301 | 3 | 2 | 15 | 61.01 |
CC1CON=CN1C(N)=S | CC1CON=CN1C(N)=S | true | CC(C)C1CCCCC1C | C1=NOCCN1 | 159.214 | 42.5304 | -0.106 | 3 | 1 | 19 | 50.85 |
CS(=O)(=O)C1OCC2OC12 | CS(=O)(=O)C1OCC2OC21 | false | CC(C)(C)C1CCC2CC21 | C1OCC2OC12 | 164.182 | 33.2448 | -0.8453 | 4 | 0 | 18 | 55.9 |
C=C1CON=C2SN=CN12 | C=C1CON=C2SN=CN12 | true | CC1CCCC2CCCC12 | C=C1CON=C2SN=CN12 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
COCC(C=C)S(O)(=O)=O | C=CC(COC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.198 | 37.4096 | 0.0752 | 3 | 1 | 20 | 63.6 | |
CCC1C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1CC | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 161.226 | 40.1195 | 0.2526 | 2 | 1 | 21 | 46.17 |
CCN1NCCONC1=S | CCN1NCCONC1=S | true | CCC1CCCCCC1C | S=C1NNCCON1 | 161.23 | 42.0684 | -0.3674 | 3 | 2 | 21 | 36.53 |
CN(C=C)C1=NOC=C1Cl | C=CN(C)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 158.588 | 40.113 | 1.9077 | 3 | 0 | 17 | 29.27 |
COC1CC=CCS1(=O)=O | COC1CC=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
NC1=C(NCC#N)SC=N1 | N#CCNc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 154.198 | 40.6291 | 0.66078 | 5 | 2 | 16 | 74.73 |
CCCC1=CN=CS1(=O)=O | CCCC1=CN=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.21 | 40.4028 | 1.0846 | 3 | 0 | 19 | 46.5 |
CCCN=C1NSC(=O)N1 | CCCN=c1[nH]sc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 159.214 | 40.0114 | 0.0752 | 3 | 2 | 19 | 61.01 |
NC1=NN=C(S1)C=CC#N | N#CC=Cc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 152.182 | 38.9684 | 0.65708 | 5 | 1 | 14 | 75.59 |
CC1=C(CC=NN)SC=C1 | Cc1ccsc1CC=NN | false | CCCCC1CCCC1C | c1ccsc1 | 154.238 | 45.4394 | 1.54352 | 3 | 1 | 20 | 38.38 |
CCC1=C(NC(=N)S1)C#C | C#Cc1[nH]c(=N)sc1CC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 152.222 | 41.8374 | 1.09937 | 2 | 2 | 18 | 39.64 |
O=CS(=O)(=O)CC1CCN1 | O=CS(=O)(=O)CC1CCN1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 163.198 | 36.945 | -1.0467 | 4 | 1 | 19 | 63.24 |
NCC(=C)C1=NSC=C1Cl | C=C(CN)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 174.656 | 45.2124 | 1.7684 | 3 | 1 | 17 | 38.91 |
OCCC(=C)S(=O)(=O)C=C | C=CS(=O)(=O)C(=C)CCO | false | CCCC(C)C(C)(C)CC | 162.21 | 39.9596 | 0.4408 | 3 | 1 | 20 | 54.37 | |
CC1=CC(O)C(=C)S1(=O)=O | C=C1C(O)C=C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CC=CS1(=O)=O | 160.194 | 37.8236 | 0.1932 | 3 | 1 | 18 | 54.37 |
CC1=C(CC=O)C(=O)NS1 | Cc1s[nH]c(=O)c1CC=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 157.194 | 39.4447 | 0.48622 | 3 | 1 | 17 | 49.93 |
NC1C=CC2=C1C(Cl)=CO2 | NC1C=Cc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2occc2C1 | 155.584 | 39.6804 | 1.9596 | 2 | 1 | 16 | 39.16 |
CC1CC2=C(N1)C(N)=NS2 | CC1Cc2snc(N)c2N1 | false | CC1CC2CCC(C)C2C1 | c1nsc2c1NCC2 | 155.226 | 43.3151 | 1.0818 | 4 | 2 | 19 | 50.94 |
CC1=CC2=C(CC1)SN=C2 | CC1=Cc2cnsc2CC1 | false | CC1CCC2CCCC2C1 | C1=Cc2cnsc2CC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CNC(C#C)C1=NSN=C1 | C#CC(NC)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 153.21 | 40.5427 | 0.4318 | 4 | 1 | 17 | 37.81 |
CCN(C)N(C=C)C(N)=S | C=CN(C(N)=S)N(C)CC | false | CCC(C)C(CC)C(C)C | 159.258 | 47.1254 | 0.5422 | 2 | 1 | 23 | 32.5 | |
COC1=CSC=C1C(C)C | COc1cscc1C(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.25 | 44.96 | 2.8801 | 2 | 0 | 22 | 9.23 |
CN(C)C1=C(N)N=C(C)S1 | Cc1nc(N)c(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 157.242 | 45.5904 | 1.09972 | 4 | 1 | 21 | 42.15 |
OCC#CCC1=CSC=C1 | OCC#CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.218 | 42.8848 | 1.2863 | 2 | 1 | 18 | 20.23 |
O=CC1COC2=CSN=C12 | O=CC1COc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1OCC2 | 155.178 | 36.414 | 0.818 | 4 | 0 | 15 | 39.19 |
CC1CC(C)(CO)S1(=O)=O | CC1CC(C)(CO)S1(=O)=O | true | CCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
N=C1NN=C(OC2CC2)S1 | N=c1[nH]nc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]nc(OC2CC2)s1 | 157.198 | 35.9694 | 0.49187 | 4 | 2 | 17 | 61.76 |
CC1(C)C2CCS(=O)(=O)C12 | CC1(C)C2CCS(=O)(=O)C21 | false | CC1(C)CCC2C1C2(C)C | O=S1(=O)CCC2CC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CN1C(=S)NC2C(N)C12C | CN1C(=S)NC2C(N)C21C | false | CC1CC2C(C)C2(C)C1C | S=C1NC2CC2N1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
NCC1=CSC2=C1NC=C2 | NCc1csc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 152.222 | 44.0671 | 1.6881 | 2 | 2 | 18 | 41.81 |
CCN1C(=S)NC(=N)C1=O | CCN1C(=O)C(=N)NC1=S | false | CCC1C(C)CC(C)C1C | N=C1NC(=S)NC1=O | 157.198 | 40.8474 | -0.29973 | 3 | 2 | 17 | 56.19 |
OC=C1N=NC2=C1SC=C2 | OC=C1N=Nc2ccsc21 | false | CCC1CCC2CCCC12 | C=C1N=Nc2ccsc21 | 152.178 | 39.4408 | 2.7018 | 4 | 1 | 14 | 44.95 |
CC1=CN(OC1)S(N)(=O)=O | CC1=CN(S(N)(=O)=O)OC1 | false | CC1CCC(C(C)(C)C)C1 | C1=CNOC1 | 164.186 | 34.6552 | -0.6591 | 3 | 1 | 18 | 72.63 |
C=CC1NC(=S)N2CCC12 | C=CC1NC(=S)N2CCC12 | true | CCC1CC(C)C2CCC12 | S=C1NCC2CCN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.27 |
CC=C(C)C1=CSC(C)=C1 | CC=C(C)c1csc(C)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
C#CC1=NC(CC#N)=CS1 | C#Cc1nc(CC#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
NN1C2CC2C=CS1(=O)=O | NN1C2CC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)C=CC2CC2N1 | 160.198 | 35.9812 | -0.5923 | 3 | 1 | 18 | 63.4 |
CN=CN(O)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)C=NC | false | CCCC(C)C(C)(C)CC | 162.17 | 35.7943 | -0.7438 | 4 | 1 | 16 | 69.97 | |
CC(N)(CC#C)S(O)(=O)=O | C#CCC(C)(N)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 163.198 | 37.591 | -0.4276 | 3 | 2 | 19 | 80.39 | |
C1CC11CCC2=CSC=C12 | c1scc2c1CCC21CC1 | false | C1CC2CCC3(CC3)C2C1 | c1scc2c1CCC21CC1 | 150.246 | 43.552 | 2.7259 | 1 | 0 | 20 | 0 |
CN1CC1C1=CC=C(C)S1 | Cc1ccc(C2CN2C)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 153.25 | 44.427 | 2.04302 | 2 | 0 | 21 | 3.01 |
CCC(NS(N)(=O)=O)C=C | C=CC(CC)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.23 | 40.5189 | -0.2559 | 2 | 2 | 22 | 72.19 | |
CC(C(=C)C#N)S(O)(=O)=O | C=C(C#N)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 161.182 | 35.7636 | 0.34248 | 3 | 1 | 17 | 78.16 | |
CC1CC2=C(SC=N2)C1O | CC1Cc2ncsc2C1O | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCC2 | 155.222 | 39.9418 | 1.3687 | 3 | 1 | 19 | 33.12 |
CS(=O)(=O)C(O)CCC#N | CS(=O)(=O)C(O)CCC#N | true | CCCCC(C)C(C)(C)C | 163.198 | 35.6976 | -0.34682 | 4 | 1 | 19 | 78.16 | |
C#CC1=CC2=C(N1)SN=C2 | C#Cc1cc2cnsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2cnsc2[nH]1 | 148.19 | 41.9057 | 1.6057 | 2 | 1 | 14 | 28.68 |
C=C1N=CNC(=N)S1(=O)=O | C=C1N=CNC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1N=CNC(=N)S1(=O)=O | 159.17 | 37.4142 | -0.56133 | 4 | 2 | 15 | 82.38 |
CC(C=O)C1=CNSC1=N | CC(C=O)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 156.21 | 39.0034 | 0.85807 | 3 | 2 | 18 | 56.71 |
CC1=CN2SC=C(C)C2=C1 | Cc1cc2c(C)csn2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 151.234 | 44.748 | 2.61764 | 2 | 0 | 19 | 4.41 |
COC12CC1COS2(=O)=O | COC12CC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2CC21 | 164.182 | 32.7188 | -0.291 | 4 | 0 | 18 | 52.6 |
O=C1CCCC2=NSC=C12 | O=C1CCCc2nscc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2nscc21 | 153.206 | 39.3825 | 1.6621 | 3 | 0 | 17 | 29.96 |
NC1=C(SC(=C1)C#C)C=C | C#Cc1cc(N)c(C=C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
CC=NN1C=CSC1=NC | CC=Nn1ccsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.226 | 43.36 | 0.9339 | 4 | 0 | 19 | 29.65 |
CC(=O)C1=NSC=C1C#N | CC(=O)c1nscc1C#N | false | CCC1CCCC1C(C)C | c1cnsc1 | 152.178 | 36.8335 | 1.21738 | 4 | 0 | 14 | 53.75 |
CCC#CC1=NOC=C1Cl | CCC#Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 155.584 | 38.682 | 2.0895 | 2 | 0 | 16 | 26.03 |
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