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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C#CCOCC1=NSN=C1 | C#CCOCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.194 | 38.398 | 0.6879 | 4 | 0 | 16 | 35.01 |
CC(C=O)C1=C(C)N=NS1 | Cc1nnsc1C(C)C=O | false | CCC(C)C1CCCC1C | c1csnn1 | 156.21 | 39.125 | 1.14892 | 4 | 0 | 18 | 42.85 |
CC(=N)NC1=CSC=C1Cl | CC(=N)Nc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 174.656 | 46.3524 | 2.81057 | 2 | 2 | 17 | 35.88 |
CC(NC1=NSC=C1)C#N | CC(C#N)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.21 | 40.8117 | 1.46708 | 4 | 1 | 17 | 48.71 |
CCN1CCC2=C1N=NS2 | CCN1CCc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2snnc2N1 | 155.226 | 41.5 | 0.9205 | 4 | 0 | 19 | 29.02 |
COC=CNC(=S)N(C)N | COC=CNC(=S)N(C)N | true | CCCCCC(C)C(C)C | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
CNC(=S)NCC1(N)CC1 | CNC(=S)NCC1(N)CC1 | true | CCC(C)CCC1(C)CC1 | C1CC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
C1C2C=CC3=C(SC=C3)N12 | C1=CC2CN2c2sccc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2sccc21 | 149.218 | 44.487 | 1.9635 | 2 | 0 | 17 | 3.01 |
C=COC1=NN=C(S1)C=C | C=COc1nnc(C=C)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.194 | 40.825 | 1.7034 | 4 | 0 | 16 | 35.01 |
COCC1=C(O)SC(N)=C1 | COCc1cc(N)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 41.1092 | 1.1823 | 4 | 2 | 19 | 55.48 |
C=CN1N=C(SC1=N)C=C | C=Cc1nn(C=C)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 153.21 | 42.4367 | 1.16757 | 4 | 1 | 17 | 41.67 |
CC12CN1C1=NSN=C1C2 | CC12Cc3nsnc3N1C2 | false | CC12CC3CCCC3C1C2 | C1c2nsnc2N2CC12 | 153.21 | 39.364 | 0.6729 | 4 | 0 | 17 | 28.79 |
CN1SC(=N)N=C1CCO | Cn1sc(=N)nc1CCO | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 159.214 | 37.7295 | -0.50413 | 5 | 2 | 19 | 61.9 |
CCC(=N)NC1=NSC=C1 | CCC(=N)Nc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.226 | 43.7544 | 1.94227 | 3 | 2 | 19 | 48.77 |
CCCN(O)S(=O)(=O)CC | CCCN(O)S(=O)(=O)CC | true | CCCC(C)C(C)(C)CC | 167.23 | 38.2443 | 0.4373 | 3 | 1 | 23 | 57.61 | |
CC=CCC1=CC(Cl)=CN1 | CC=CCc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 155.628 | 44.3207 | 2.7867 | 0 | 1 | 20 | 15.79 |
OCC1CC(O)S(=O)(=O)C1 | O=S1(=O)CC(CO)CC1O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 166.198 | 34.9864 | -1.2682 | 4 | 2 | 20 | 74.6 |
CC1=C(C)C=C(S1)N1CC1 | Cc1cc(N2CC2)sc1C | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)c1 | 153.25 | 46.006 | 2.18494 | 2 | 0 | 21 | 3.01 |
CC1(CCO1)S(=O)(=O)C#N | CC1(S(=O)(=O)C#N)CCO1 | false | CCC(C)(C)C1(C)CCC1 | C1COC1 | 161.182 | 33.5068 | 0.01878 | 4 | 0 | 17 | 67.16 |
CC12CC1N(N)C(=S)NO2 | CC12CC1N(N)C(=S)NO2 | true | CC1CCC2(C)CC2C1C | S=C1NOC2CC2N1 | 159.214 | 39.6551 | -0.4872 | 3 | 2 | 19 | 50.52 |
CCC1=NSC2=C1OC=C2 | CCc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
NN1C(=C)C=CN(O)C1=S | C=C1C=CN(O)C(=S)N1N | false | CC1CCC(C)C(C)C1C | C=C1C=CNC(=S)N1 | 157.198 | 40.5299 | 0.1792 | 3 | 2 | 17 | 52.73 |
CC1=C2C(=O)ONC2=CS1 | Cc1scc2[nH]oc(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1o[nH]c2cscc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
COC1=C(C)N=C(S1)C=O | COc1sc(C=O)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 38.7905 | 1.27262 | 4 | 0 | 17 | 39.19 |
O=C1C2CC1NC(=S)NN2 | O=C1C2CC1NC(=S)NN2 | true | CC1CCC2CC(C1)C2C | O=C1C2CC1NC(=S)NN2 | 157.198 | 39.2051 | -1.3213 | 3 | 3 | 17 | 53.16 |
CCC(=O)C1=NSC=C1O | CCC(=O)c1nscc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.194 | 38.4003 | 1.4414 | 4 | 1 | 17 | 50.19 |
C=CCCS(=O)(=O)ON=C | C=CCCS(=O)(=O)ON=C | true | CCCCC(C)(C)CCC | 163.198 | 39.2348 | 0.5245 | 4 | 0 | 19 | 55.73 | |
CC(CS(C)(=O)=O)NN=C | C=NNC(C)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.23 | 41.8575 | -0.3753 | 4 | 1 | 22 | 58.53 | |
NC1=C2OCCNC2=CS1 | Nc1scc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1NCCO2 | 156.21 | 42.7161 | 1.1346 | 4 | 2 | 18 | 47.28 |
CC1=CN(SC1=NN)C=O | Cc1cn(C=O)sc1=NN | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 157.198 | 38.9449 | -0.32928 | 5 | 1 | 17 | 60.38 |
CC(O)C(N)C1=CSC=N1 | CC(O)C(N)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7232 | 0.5237 | 4 | 2 | 20 | 59.14 |
OCC1=CC(Cl)=CN1C=N | N=Cn1cc(Cl)cc1CO | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 158.588 | 39.5465 | 1.08897 | 3 | 2 | 17 | 49.01 |
CC1CS(=O)(=O)NN=CO1 | CC1CS(=O)(=O)NN=CO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCOC=NN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
COC(C)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C)OC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.7235 | 0.0417 | 3 | 1 | 21 | 55.4 | |
NS(=O)(=O)C1NN=CC1=C | C=C1C=NNC1S(N)(=O)=O | false | CC1CCCC1C(C)(C)C | C=C1C=NNC1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
COC=CCC1=NN=CS1 | COC=CCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 156.21 | 39.762 | 1.2407 | 4 | 0 | 18 | 35.01 |
CC1OC2=CSC=C2C1N | CC1Oc2cscc2C1N | false | CC1CC2CCCC2C1C | c1scc2c1CCO2 | 155.222 | 41.3374 | 1.5288 | 3 | 1 | 19 | 35.25 |
CC(=CNC(N)=S)C1CO1 | CC(=CNC(N)=S)C1CO1 | true | CC(C)CCC(C)C1CC1 | C1CO1 | 158.226 | 43.4181 | 0.1222 | 2 | 2 | 20 | 50.58 |
CC(O)C1=NSN(C)C1=N | CC(O)c1nsn(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1cns[nH]1 | 159.214 | 37.5735 | 0.01437 | 5 | 2 | 19 | 61.9 |
CNC1COC2=NSN=C12 | CNC1COc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2O1 | 157.198 | 37.2047 | 0.191 | 5 | 1 | 17 | 47.04 |
OC1=CC=C(Cl)C=CC1=N | N=c1ccc(Cl)ccc1O | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
NS(=O)(=O)C12CC(C1)CC2 | NS(=O)(=O)C12CCC(C1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1CC2CC1C2 | 161.226 | 37.7962 | 0.2175 | 2 | 1 | 21 | 60.16 |
CC1(NC2=CSC=C12)C=O | CC1(C=O)Nc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CN2 | 153.206 | 41.3577 | 1.5877 | 3 | 1 | 17 | 29.1 |
CC1CC1C1=NC(=N)NS1 | CC1CC1c1nc(=N)[nH]s1 | false | CC1CCC(C2CC2C)C1 | N=c1nc(C2CC2)s[nH]1 | 155.226 | 38.8414 | 1.07407 | 3 | 2 | 19 | 52.53 |
CC=C1CCS(=O)(=O)C1=C | C=C1C(=CC)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCS(=O)(=O)C1=C | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
N=CN1C=C(SC1=N)C#C | C#Cc1cn(C=N)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 151.194 | 40.2804 | 0.46554 | 4 | 2 | 15 | 52.63 |
CCC(=O)CCS(N)(=O)=O | CCC(=O)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.214 | 37.8892 | -0.3559 | 3 | 1 | 21 | 77.23 | |
CC=C(C)S(=O)(=O)N(C)C | CC=C(C)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 163.242 | 42.0378 | 0.8015 | 2 | 0 | 23 | 37.38 | |
O=S1(=O)C2NC2C2CCC12 | O=S1(=O)C2CCC2C2NC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CCC2C2NC21 | 159.21 | 36.1435 | -0.5087 | 3 | 1 | 19 | 56.08 |
COC1C(C)C=CS1(=O)=O | COC1C(C)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.0208 | 0.5371 | 3 | 0 | 20 | 43.37 |
C=C1COCS(=O)(=O)C1=O | C=C1COCS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | C=C1COCS(=O)(=O)C1=O | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
NNC1=NSC2=C1OCC2 | NNc1nsc2c1OCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1OCC2 | 157.198 | 39.1231 | 0.3636 | 5 | 2 | 17 | 60.17 |
NCC1=C(N)SC(=N1)C#C | C#Cc1nc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 42.3528 | 0.1653 | 4 | 2 | 17 | 64.93 |
CON1C(C)C(C)S1(=O)=O | CON1C(C)C(C)S1(=O)=O | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 36.6918 | -0.0298 | 3 | 0 | 21 | 46.61 |
C1C2C=CC3=NSC=C3N12 | C1=CC2CN2c2csnc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2csnc21 | 150.206 | 42.282 | 1.3585 | 3 | 0 | 16 | 15.9 |
CCC1=NC(NC)=C(O)S1 | CCc1nc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.7035 | 1.4528 | 4 | 2 | 20 | 45.15 |
OC1CS(=O)(=O)C2OCC12 | O=S1(=O)CC(O)C2COC21 | false | CC1CC(C)(C)C2CCC12 | O=S1(=O)CCC2COC21 | 164.182 | 33.0236 | -1.2518 | 4 | 1 | 18 | 63.6 |
CN1C=CNC=CS1(=O)=O | CN1C=CNC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0985 | -0.2064 | 3 | 1 | 18 | 49.41 |
CNC1=CSC(C#C)=C1Cl | C#Cc1scc(NC)c1Cl | false | CCC1CCC(CC)C1C | c1ccsc1 | 171.652 | 46.8107 | 2.4245 | 2 | 1 | 16 | 12.03 |
CC(C=O)S(=O)(=O)C1CN1 | CC(C=O)S(=O)(=O)C1CN1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 73.15 |
N#CC1COC2=CSC=C12 | N#CC1COc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 151.19 | 38.168 | 1.74768 | 3 | 0 | 15 | 33.02 |
CC(C=O)C1=CNSC1=O | CC(C=O)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.194 | 39.4187 | 0.7388 | 3 | 1 | 17 | 49.93 |
NC1CC1CC1=CN=NS1 | NC1CC1Cc1cnns1 | false | CC1CC1CC1CCCC1 | c1nnsc1CC1CC1 | 155.226 | 39.6954 | 0.4278 | 4 | 1 | 19 | 51.8 |
COC1=NC2=C(COC2)S1 | COc1nc2c(s1)COC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)COC2 | 157.194 | 37.159 | 1.1819 | 4 | 0 | 17 | 31.35 |
COCCCC1=NN=CS1 | COCCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 158.226 | 40.106 | 1.1171 | 4 | 0 | 20 | 35.01 |
CNC(=NC)C1=CSC=N1 | CN=C(NC)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.226 | 43.6347 | 0.7389 | 3 | 1 | 19 | 37.28 |
O=C(C#C)S(=O)(=O)CC#N | C#CC(=O)S(=O)(=O)CC#N | false | CCCC(C)(C)C(C)CC | 157.15 | 33.2398 | -0.91542 | 4 | 0 | 13 | 75 | |
OCC(=C)C1=NC(=N)NS1 | C=C(CO)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 38.4392 | -0.04383 | 4 | 3 | 17 | 72.76 |
CC1C(=C)CS(=O)(=O)C1=C | C=C1CS(=O)(=O)C(=C)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=C)S(=O)(=O)C1 | 158.222 | 41.2308 | 1.1208 | 2 | 0 | 20 | 34.14 |
CC12CS(=O)(=O)C(=C)C1O2 | C=C1C2OC2(C)CS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | C=C1C2OC2CS1(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CC1C(C)=CC2=C1SN=N2 | CC1=Cc2nnsc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2nnsc2C1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CN1CCC2=C1NC=C2Cl | CN1CCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | c1cc2c([nH]1)NCC2 | 156.616 | 42.7767 | 1.6604 | 1 | 1 | 19 | 19.03 |
C1NCC1OC1=NN=CS1 | c1nnc(OC2CNC2)s1 | false | C1CCC(CC2CCC2)C1 | c1nnc(OC2CNC2)s1 | 157.198 | 37.1947 | -0.1113 | 5 | 1 | 17 | 47.04 |
CC=C(C)N(O)S(C)(=O)=O | CC=C(C)N(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
CN=C(C)NC(=S)NC=O | CN=C(C)NC(=S)NC=O | true | CCCC(C)CC(C)CC | 159.214 | 43.9664 | -0.3449 | 3 | 2 | 19 | 53.49 | |
CC1(CC1)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(C)CC1 | false | CCCC(C)(C)C1(C)CC1 | C1CC1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CC=C1CC(O)S(=O)(=O)O1 | CC=C1CC(O)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 164.182 | 34.3856 | -0.0413 | 4 | 1 | 18 | 63.6 |
OC1(COC1)C1=CSC=C1 | OC1(c2ccsc2)COC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2COC2)cs1 | 156.206 | 39.0348 | 0.9659 | 3 | 1 | 18 | 29.46 |
CNC(=S)NN=CC(C)=O | CNC(=S)NN=CC(C)=O | true | CCC(C)CCCC(C)C | 159.214 | 43.9664 | -0.3449 | 3 | 2 | 19 | 53.49 | |
NC(=N)C(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 164.186 | 37.0377 | -1.20093 | 4 | 3 | 18 | 104.24 | |
CC(CC1=CC=NS1)C#C | C#CC(C)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.234 | 43.815 | 1.9549 | 2 | 0 | 19 | 12.89 |
COC1(CS(C)(=O)=O)CC1 | COC1(CS(C)(=O)=O)CC1 | true | CCC1(CC(C)(C)C)CC1 | C1CC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CC(=C)CNC1=CC=CS1 | C=C(C)CNc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 153.25 | 47.6227 | 2.7361 | 2 | 1 | 21 | 12.03 |
NC1=CON=C2SNC=C12 | NC1=CON=C2SNC=C12 | true | CC1CCCC2CCCC12 | C1=CC2=CNSC2=NO1 | 155.182 | 39.6001 | 0.2655 | 5 | 2 | 15 | 59.64 |
CC1CC2(CC2)S(=O)(=O)N1 | CC1CC2(CC2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)NCCC12CC2 | 161.226 | 38.0995 | 0.2306 | 2 | 1 | 21 | 46.17 |
OC1=C(CNC=O)SC=C1 | O=CNCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 38.8875 | 0.6997 | 3 | 2 | 17 | 49.33 |
ClC1=C(SN=C1C#C)C#C | C#Cc1nsc(C#C)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 167.62 | 42.994 | 1.7591 | 2 | 0 | 12 | 12.89 |
C=CS(=O)(=O)N1C=NC=N1 | C=CS(=O)(=O)n1cncn1 | false | CCC(C)(C)C1CCCC1 | c1nc[nH]n1 | 159.17 | 34.5368 | -0.4005 | 5 | 0 | 15 | 64.85 |
CNC(=S)NC(=O)CC#C | C#CCC(=O)NC(=S)NC | false | CCCC(C)CC(C)CC | 156.21 | 43.2504 | -0.3698 | 2 | 2 | 18 | 41.13 | |
CC12CN1CC=CS2(=O)=O | CC12CN1CC=CS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)C=CCN2CC21 | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.15 |
CC1=NC2=CSC(O)=C2O1 | Cc1nc2csc(O)c2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NC1=C(SN=C1NO)C#C | C#Cc1snc(NO)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.182 | 39.8706 | 0.5077 | 5 | 3 | 15 | 71.17 |
CON=CN(C=C)C(N)=S | C=CN(C=NOC)C(N)=S | false | CCCCC(CC)C(C)C | 159.214 | 44.3224 | 0.2652 | 3 | 1 | 19 | 50.85 | |
CN(C)C1=NSN(C)C1=O | CN(C)c1nsn(C)c1=O | false | CC(C)C1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 41.682 | -0.0922 | 5 | 0 | 19 | 38.13 |
OCC1=C(Cl)C=C2CCN12 | OCc1c(Cl)cc2n1CC2 | false | CCC1C(C)CC2CCC21 | c1cc2n(c1)CC2 | 157.6 | 39.0688 | 1.1899 | 2 | 1 | 18 | 25.16 |
NC(C1CO1)C1=CSN=C1 | NC(c1cnsc1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1nscc1CC1CO1 | 156.21 | 38.7824 | 0.5417 | 4 | 1 | 18 | 51.44 |
CCCC(O)C1=CN=CS1 | CCCC(O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.238 | 41.9818 | 1.9766 | 3 | 1 | 21 | 33.12 |
CC=CC1=CSC(CO)=N1 | CC=Cc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 42.7448 | 1.6685 | 3 | 1 | 19 | 33.12 |
CCNN1CC(C)S1(=O)=O | CCNN1CC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
C=CC=C1C=COS1(=O)=O | C=CC=C1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=COS1(=O)=O | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
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