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(C)(O)C1=C(Cl)C=CO1 | CC(C)(O)c1occc1Cl | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 160.6 | 38.9628 | 2.1604 | 2 | 1 | 19 | 33.37 |
NCCNCC1=CSN=C1 | NCCNCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.242 | 42.8751 | 0.1914 | 4 | 2 | 21 | 50.94 |
CON=C1CC=CS1(=O)=O | CON=C1CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1CC=CS1(=O)=O | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CN(C=N)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(C)C=N | false | CCCC(C)(C)C(C)CC | 162.214 | 40.5305 | 0.04107 | 3 | 1 | 20 | 61.23 | |
C#CCNNC1=NSC=C1 | C#CCNNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 42.5724 | 0.6928 | 4 | 2 | 17 | 36.95 |
CS(=O)(=O)C1(O)CCOC1 | CS(=O)(=O)C1(O)CCOC1 | true | CC(C)(C)C1(C)CCCC1 | C1CCOC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
C=C1N=CC2=C1C(=O)SN2 | C=C1N=Cc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | C=C1N=Cc2[nH]sc(=O)c21 | 152.178 | 41.5677 | 0.8396 | 3 | 1 | 14 | 45.22 |
CNC1=CSC2=C1C=NS2 | CNc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
C#CC1NC1C1=CN=NS1 | C#CC1NC1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1C1CN1 | 151.194 | 38.4067 | 0.1842 | 4 | 1 | 15 | 47.72 |
CN1C2CC2C(N)S1(=O)=O | CN1C2CC2C(N)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 162.214 | 36.5532 | -1.0651 | 3 | 1 | 20 | 63.4 |
NS(=O)(=O)C1CN1CC#C | C#CCN1CC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 160.198 | 37.3012 | -1.4502 | 3 | 1 | 18 | 63.17 |
NN1C=NS(=O)(=O)CC1=C | C=C1CS(=O)(=O)N=CN1N | false | CC1CCC(C)(C)CC1C | C=C1CS(=O)(=O)N=CN1 | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CC1(CC=CC1)S(O)(=O)=O | CC1(S(=O)(=O)O)CC=CC1 | false | CC(C)(C)C1(C)CCCC1 | C1=CCCC1 | 162.21 | 38.3276 | 0.9829 | 2 | 1 | 20 | 54.37 |
OC1=C2NC(=N)CC2=CS1 | N=C1Cc2csc(O)c2N1 | false | CC1CC2CCC(C)C2C1 | N=C1Cc2cscc2N1 | 154.194 | 41.0372 | 1.39897 | 3 | 3 | 16 | 56.11 |
CCC(C)(C)NS(C)(=O)=O | CCC(C)(C)NS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 165.258 | 42.3495 | 0.7242 | 2 | 1 | 25 | 46.17 | |
OCC1NC1S(=O)(=O)C=C | C=CS(=O)(=O)C1NC1CO | false | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.9143 | -1.1651 | 4 | 2 | 19 | 76.31 |
N#CC1CN1C1=NSC=C1 | N#CC1CN1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(N2CC2)ns1 | 151.194 | 38.861 | 0.85528 | 4 | 0 | 15 | 39.69 |
ClC1=COC(=O)N=C1C#C | C#Cc1nc(=O)occ1Cl | false | CCC1CC(C)CCC1C | O=c1nccco1 | 155.54 | 35.718 | 0.6695 | 3 | 0 | 12 | 43.1 |
CS(=O)(=O)N(N)C=CCO | CS(=O)(=O)N(N)C=CCO | true | CCCCC(C)C(C)(C)C | 166.202 | 37.096 | -1.3723 | 4 | 2 | 20 | 83.63 | |
CC(C#N)C1=NC(N)=NS1 | CC(C#N)c1nc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 154.198 | 38.3494 | 0.74738 | 5 | 1 | 16 | 75.59 |
OCS(=O)(=O)CCCC#N | N#CCCCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 163.198 | 35.7196 | -0.34522 | 4 | 1 | 19 | 78.16 | |
O=S1(=O)CC2C1C1CN2C1 | O=S1(=O)CC2C1C1CN2C1 | true | CC1(C)CC2C3CC(C3)C21 | O=S1(=O)CC2C1C1CN2C1 | 159.21 | 36.4258 | -0.9026 | 3 | 0 | 19 | 37.38 |
CS(=O)(=O)C#CCC1CO1 | CS(=O)(=O)C#CCC1CO1 | true | CC(C)(C)CCCC1CC1 | C1CO1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 46.67 |
NNS(=O)(=O)CC1CC1O | NNS(=O)(=O)CC1CC1O | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.202 | 35.2237 | -1.8397 | 4 | 3 | 20 | 92.42 |
CC1=C(O)C(C)=C(CO)S1 | Cc1sc(CO)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.222 | 41.3806 | 1.56284 | 3 | 2 | 20 | 40.46 |
O=S1(=O)C2OCC1N1CC21 | O=S1(=O)C2OCC1N1CC21 | true | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2OCC1N1CC21 | 161.182 | 32.9418 | -1.2186 | 4 | 0 | 17 | 46.38 |
CNC(CO)C1=CSN=N1 | CNC(CO)c1csnn1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 159.214 | 38.7955 | -0.2091 | 5 | 2 | 19 | 58.04 |
CCC1=C(NC=C1Cl)C=C | C=Cc1[nH]cc(Cl)c1CC | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 155.628 | 45.2717 | 2.8735 | 0 | 1 | 20 | 15.79 |
O=S1(=O)NCC2CC1CO2 | O=S1(=O)NCC2CC1CO2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)NCC2CC1CO2 | 163.198 | 35.0675 | -0.9231 | 3 | 1 | 19 | 55.4 |
CC(C)C1=CN=C(S1)C=C | C=Cc1ncc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.25 | 46.294 | 2.9095 | 2 | 0 | 21 | 12.89 |
CC1=C2C(CC2=CS1)C#N | Cc1scc2c1C(C#N)C2 | false | CCC1CC2CCC(C)C12 | c1scc2c1CC2 | 149.218 | 41.114 | 2.2198 | 2 | 0 | 17 | 23.79 |
CC=CC1=C(NN)C=CS1 | CC=Cc1sccc1NN | false | CCCC1CCCC1CC | c1ccsc1 | 154.238 | 46.8371 | 2.0668 | 3 | 2 | 20 | 38.05 |
CC(C=C)C1=CSC(N)=C1 | C=CC(C)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 47.3434 | 2.6198 | 2 | 1 | 21 | 26.02 |
CC1CC2CC1NC(=S)N2 | CC1CC2CC1NC(=S)N2 | true | CC1CC2CC(C)C(C1)C2 | S=C1NC2CCC(C2)N1 | 156.254 | 44.8434 | 0.6312 | 1 | 2 | 22 | 24.06 |
CC(O)C(N)C1=CC=CS1 | CC(O)C(N)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 157.238 | 42.9282 | 1.1287 | 3 | 2 | 21 | 46.25 |
CC(C)(N)C1=COC(=O)S1 | CC(C)(N)c1coc(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1occs1 | 159.21 | 40.0684 | 0.8951 | 4 | 1 | 19 | 56.23 |
CC1=C(NC=O)C(Cl)=CS1 | Cc1scc(Cl)c1NC=O | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.64 | 43.7527 | 2.27822 | 2 | 1 | 16 | 29.1 |
CC1=CC(Cl)=CN1C(O)=O | Cc1cc(Cl)cn1C(=O)O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.572 | 37.6018 | 1.97602 | 2 | 1 | 16 | 42.23 |
CNC1=CC(Cl)=C(OC)O1 | CNc1cc(Cl)c(OC)o1 | false | CCC1CC(C)C(CC)C1 | c1ccoc1 | 161.588 | 39.8167 | 1.9833 | 3 | 1 | 18 | 34.4 |
NS(=O)(=O)C1=NOCCC1 | NS(=O)(=O)C1=NOCCC1 | true | CC(C)(C)C1CCCCC1 | C1=NOCCC1 | 164.186 | 35.7282 | -0.6012 | 4 | 1 | 18 | 81.75 |
CNC(CN)CS(N)(=O)=O | CNC(CN)CS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 167.234 | 39.8763 | -2.1784 | 4 | 3 | 23 | 98.21 | |
NN1C=NCC(=C)S1(=O)=O | C=C1CN=CN(N)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CN=CNS1(=O)=O | 161.186 | 37.4452 | -0.9525 | 4 | 1 | 17 | 75.76 |
CCCC1=NN=C(S1)C=C | C=Cc1nnc(CCC)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
CC(C)CS(=O)(=O)C(C)O | CC(C)CS(=O)(=O)C(C)O | true | CC(C)CC(C)(C)C(C)C | 166.242 | 40.3056 | 0.3955 | 3 | 1 | 24 | 54.37 | |
CNN1C(C)CCS1(=O)=O | CNN1C(C)CCS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CC#CC1=C(N)SC(N)=C1 | CC#Cc1cc(N)sc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.222 | 45.6958 | 1.2839 | 3 | 2 | 18 | 52.04 |
CCC1=CSN=C1CNC | CCc1csnc1CNC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.2557 | 1.4249 | 3 | 1 | 22 | 24.92 |
CC1=C(C)N(C=C)C(=O)S1 | C=Cn1c(C)c(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 155.222 | 44.44 | 1.62714 | 3 | 0 | 19 | 22 |
ClC1=CN(CCC=O)C=C1 | O=CCCn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 40.123 | 1.7305 | 2 | 0 | 18 | 22 |
CC=C1N(O)C=NS1(=O)=O | CC=C1N(O)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1NC=NS1(=O)=O | 162.17 | 34.7943 | -0.0894 | 4 | 1 | 16 | 69.97 |
OC1=CC(Cl)=C(CC=C)S1 | C=CCc1sc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 174.652 | 44.8948 | 2.8356 | 2 | 1 | 17 | 20.23 |
CC1=CCNC2=C1N=NS2 | CC1=CCNc2snnc21 | false | CC1CCCC2CCCC12 | C1=Cc2nnsc2NC1 | 153.21 | 42.0497 | 1.3669 | 4 | 1 | 17 | 37.81 |
C=CCC1=C(SN=N1)C=O | C=CCc1nnsc1C=O | false | CCCC1CCCC1CC | c1csnn1 | 154.194 | 39.1975 | 1.0791 | 4 | 0 | 16 | 42.85 |
NC1=C(N)C2=C(CC=C2)S1 | Nc1sc2c(c1N)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 152.222 | 45.8818 | 1.4818 | 3 | 2 | 18 | 52.04 |
CCC=C(C)CS(N)(=O)=O | CCC=C(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 163.242 | 42.0222 | 0.6312 | 2 | 1 | 23 | 60.16 | |
CC1=CCS(=O)(=O)C1=CN | CC1=CCS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1C=CCS1(=O)=O | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
C=CS(=O)(=O)N=CNC=O | C=CS(=O)(=O)N=CNC=O | true | CCCCCC(C)(C)CC | 162.17 | 36.8085 | -0.766 | 3 | 1 | 16 | 75.6 | |
CC1COC2=CSC(N)=C12 | CC1COc2csc(N)c21 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCO2 | 155.222 | 42.6414 | 1.8262 | 3 | 1 | 19 | 35.25 |
OCC1(COS1(=O)=O)C#C | C#CC1(CO)COS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)CCO1 | 162.166 | 33.5216 | -1.2893 | 4 | 1 | 16 | 63.6 |
CC1NC2=C(SC=N2)C1O | CC1Nc2ncsc2C1O | false | CC1CC2CCCC2C1C | c1nc2c(s1)CCN2 | 156.21 | 40.1585 | 0.9905 | 4 | 2 | 18 | 45.15 |
CC(C(C)(C)N)S(O)(=O)=O | CC(C(C)(C)N)S(=O)(=O)O | false | CC(C(C)(C)C)C(C)(C)C | 167.23 | 39.277 | 0 | 3 | 2 | 23 | 80.39 | |
OC1CCS(=O)(=O)NNC1 | O=S1(=O)CCC(O)CNN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCNN1 | 166.202 | 35.549 | -1.825 | 4 | 3 | 20 | 78.43 |
CC1=CSC2=C1C1CC1O2 | Cc1csc2c1C1CC1O2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)OC1CC21 | 152.218 | 40.83 | 2.30482 | 2 | 0 | 18 | 9.23 |
COC(=CN)S(=O)(=O)C#C | C#CS(=O)(=O)C(=CN)OC | false | CCC(CC)C(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 | |
CC(C)CC1=C(N)SC=N1 | CC(C)Cc1ncsc1N | false | CC(C)CC1CCCC1C | c1cscn1 | 156.254 | 45.0684 | 1.9238 | 3 | 1 | 22 | 38.91 |
ON=CC#CC1=CN=CS1 | ON=CC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 152.178 | 39.2705 | 0.9546 | 4 | 1 | 14 | 45.48 |
OC1=C(CCC#N)N=CS1 | N#CCCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 154.194 | 37.7128 | 1.30488 | 4 | 1 | 16 | 56.91 |
O=S(=O)(C1CN1)C1CCO1 | O=S(=O)(C1CN1)C1CCO1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CN1)C1CCO1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
CCC1=C(CC=O)N=NS1 | CCc1snnc1CC=O | false | CCCC1CCCC1CC | c1csnn1 | 156.21 | 39.055 | 0.8419 | 4 | 0 | 18 | 42.85 |
CNC1=CC(=N)N(S1)C=O | CNc1cc(=N)n(C=O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 157.198 | 39.8589 | 0.10907 | 5 | 2 | 17 | 57.88 |
CC1C(C)N1C1=NSC=N1 | CC1C(C)N1c1ncsn1 | false | CC1C(C)C1C1CCCC1 | c1nc(N2CC2)ns1 | 155.226 | 41.312 | 1.1351 | 4 | 0 | 19 | 28.79 |
CC1NC1CN(O)C(N)=S | CC1NC1CN(O)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CN1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 71.43 |
CC(CNS(N)(=O)=O)C#C | C#CC(C)CNS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 39.1069 | -0.9512 | 2 | 2 | 20 | 72.19 | |
CC1=C(SN=C1C=C)C=O | C=Cc1nsc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.206 | 42.3295 | 1.90702 | 3 | 0 | 17 | 29.96 |
CC1=C(Cl)C=CN=C1C=C | C=Cc1nccc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC1=CCCCS(=O)(=O)N1 | CC1=CCCCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
CCCC1=CN=C(NC)S1 | CCCc1cnc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
CC1N=C2SC=CN2C1=C | C=C1C(C)N=C2SC=CN12 | false | CC1CC2CCCC2C1C | C=C1CN=C2SC=CN12 | 152.222 | 44.607 | 1.7782 | 3 | 0 | 18 | 15.6 |
COCC(N)C1=NC=NS1 | COCC(N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.7134 | 0.1843 | 5 | 1 | 19 | 61.03 |
ClC1=C2COC(=N)N2C=C1 | N=C1OCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | N=C1OCc2cccn21 | 156.572 | 37.3557 | 1.45457 | 3 | 1 | 15 | 38.01 |
OC1(CC#N)CCS1(=O)=O | N#CCC1(O)CCS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 161.182 | 33.5836 | -0.59282 | 4 | 1 | 17 | 78.16 |
OC1CN=C2N=CSN2C1 | OC1CN=C2N=CSN2C1 | true | CC1CCC2CCCC2C1 | C1=NC2=NCCCN2S1 | 157.198 | 41.0978 | -0.291 | 5 | 1 | 17 | 48.19 |
NC(=S)N1CC(C1)OC=C | C=COC1CN(C(N)=S)C1 | false | CCCC1CC(C(C)C)C1 | C1CNC1 | 158.226 | 43.4284 | 0.0743 | 2 | 1 | 20 | 38.49 |
CC1=CSC2=C1C(N)=NN2 | Cc1csc2[nH]nc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cn[nH]c2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
CCOC=CC1=NC=CS1 | CCOC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.774 | 2.1503 | 3 | 0 | 19 | 22.12 |
CCC1=CSC(C=C)=C1N | C=Cc1scc(CC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.25 | 48.2004 | 2.5357 | 2 | 1 | 21 | 26.02 |
S1C=CC(=N1)C1=CN=CS1 | c1cc(-c2cncs2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cncs2)ns1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
CC1C2CS(=O)(=O)CNC12 | CC1C2CS(=O)(=O)CNC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CNC2CC2C1 | 161.226 | 38.2315 | -0.4036 | 3 | 1 | 21 | 46.17 |
N=C1SNC2=C1C(C2)C#N | N#CC1Cc2[nH]sc(=N)c21 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 151.194 | 36.5824 | 0.71895 | 3 | 2 | 15 | 63.43 |
NC(=S)NC1=CCCC1O | NC(=S)NC1=CCCC1O | true | CC(C)CC1CCCC1C | C1=CCCC1 | 158.226 | 43.2449 | -0.1418 | 2 | 3 | 20 | 58.28 |
NC1=C2C=NN(O)C2=CS1 | Nc1scc2c1cnn2O | false | CC1CCC2C(C)CCC12 | c1n[nH]c2cscc12 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CC(CC#C)NS(N)(=O)=O | C#CCC(C)NS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 39.1549 | -0.8087 | 2 | 2 | 20 | 72.19 | |
NC1=CSC(NCC#N)=C1 | N#CCNc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.21 | 42.8341 | 1.26578 | 4 | 2 | 17 | 61.84 |
CC(=O)CCC1=NN=NS1 | CC(=O)CCc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 157.198 | 36.706 | 0.4547 | 5 | 0 | 17 | 55.74 |
S=C1NNC2C=CCC2N1 | S=C1NNC2C=CCC2N1 | true | CC1CCC2CCCC2C1 | S=C1NNC2C=CCC2N1 | 155.226 | 43.3381 | -0.3342 | 2 | 3 | 19 | 36.09 |
C=CC=NOS(=O)(=O)C=C | C=CC=NOS(=O)(=O)C=C | true | CCCCCC(C)(C)CC | 161.182 | 38.8908 | 0.6481 | 4 | 0 | 17 | 55.73 | |
CC1=CC2=C(CNC=N2)S1 | Cc1cc2c(s1)CNC=N2 | false | CC1CC2CCCCC2C1 | C1=Nc2ccsc2CN1 | 152.222 | 44.0477 | 1.81952 | 3 | 1 | 18 | 24.39 |
OC1CC1S(=O)(=O)CC#C | C#CCS(=O)(=O)C1CC1O | false | CCCC(C)(C)C1CC1C | C1CC1 | 160.194 | 37.0316 | -0.8324 | 3 | 1 | 18 | 54.37 |
ClC1=CN2OCC=CC2=C1 | Clc1cc2n(c1)OCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2cccn2OC1 | 155.584 | 39.923 | 1.5969 | 2 | 0 | 16 | 14.16 |
CC#CC1=C(Cl)C=NN1N | CC#Cc1c(Cl)cnn1N | false | CCCC1C(C)CCC1C | c1cn[nH]c1 | 155.588 | 39.9394 | 0.6217 | 3 | 1 | 16 | 43.84 |
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