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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(CN)SC(C)=N1 | CCc1nc(C)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
CN(C=C(C)C)C(=S)NO | CC(C)=CN(C)C(=S)NO | false | CCC(C)C(C)CC(C)C | 160.242 | 44.7142 | 1.1056 | 2 | 2 | 22 | 35.5 | |
CC(=O)NN1CCS1(=O)=O | CC(=O)NN1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
CCC1=C(NC)NC(=O)S1 | CCc1sc(=O)[nH]c1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 158.226 | 43.8644 | 1.0405 | 3 | 2 | 20 | 44.89 |
N=C1N(SNC1=O)C1CC1 | N=c1c(=O)[nH]sn1C1CC1 | false | CC1CCC(C2CC2)C1C | N=c1c(=O)[nH]sn1C1CC1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
NC=CC(=O)C1=NC=NS1 | NC=CC(=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.182 | 37.5669 | 0.1932 | 5 | 1 | 15 | 68.87 |
C=COC=CC1=NSC=C1 | C=COC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
CC1=C(SC=C1C=C)C#C | C#Cc1scc(C=C)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 148.23 | 47.082 | 2.68082 | 1 | 0 | 18 | 0 |
CNCC(C)N(O)C(N)=S | CNCC(C)N(O)C(N)=S | true | CCCC(C)C(C)C(C)C | 163.246 | 43.7996 | -0.4709 | 3 | 3 | 23 | 61.52 | |
CCC#CC1=CSNC1=O | CCC#Cc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 153.206 | 42.1087 | 1.1979 | 2 | 1 | 17 | 32.86 |
O1C=CC=NC2=CSN=C12 | C1=COc2nscc2N=C1 | false | C1CCC2CCCC2CC1 | C1=COc2nscc2N=C1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
CNCS(=O)(=O)C(C)C=C | C=CC(C)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 | |
ClC1=C(OC=NC1=O)C=C | C=Cc1ocnc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccocn1 | 157.556 | 37.874 | 1.3312 | 3 | 0 | 14 | 43.1 |
ClC1=COC2=C1CC=CO2 | Clc1coc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2occc2C1 | 156.568 | 37.19 | 2.3816 | 2 | 0 | 15 | 22.37 |
CC1=CSC(C=O)=C1C=C | C=Cc1c(C)csc1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
O=CN1CC2=C(O1)C=CS2 | O=CN1Cc2sccc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNO2 | 155.178 | 36.554 | 1.0139 | 3 | 0 | 15 | 29.54 |
CC(=C)CC1=NNSC1=O | C=C(C)Cc1n[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cn[nH]s1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
OC1C2CN2C2=NSN=C12 | OC1c2nsnc2N2CC12 | false | CC1C2CCCC2C2CC12 | C1c2nsnc2N2CC12 | 155.182 | 36.0028 | -0.2263 | 5 | 1 | 15 | 49.02 |
CC(C)OC1=C(N)SC=C1 | CC(C)Oc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 44.4954 | 2.1175 | 3 | 1 | 21 | 35.25 |
N=C1C=CNOCS1(=O)=O | N=C1C=CNOCS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1C=CNOCS1(=O)=O | 162.17 | 34.8742 | -0.61553 | 5 | 2 | 16 | 79.25 |
NS(=O)(=O)C1C2COCC12 | NS(=O)(=O)C1C2COCC21 | false | CC(C)(C)C1C2CCCC21 | C1OCC2CC12 | 163.198 | 34.6942 | -1.0803 | 3 | 1 | 19 | 69.39 |
CC1COC1S(=O)(=O)NN | CC1COC1S(=O)(=O)NN | true | CCC(C)(C)C1CCC1C | C1COC1 | 166.202 | 35.1469 | -1.2281 | 4 | 2 | 20 | 81.42 |
CCC1=NN(C=O)C(=N)S1 | CCc1nn(C=O)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 37.4852 | 0.02477 | 5 | 1 | 17 | 58.74 |
ONC1=NSC2=C1NC=C2 | ONc1nsc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sncc2[nH]1 | 155.182 | 39.3799 | 1.4255 | 4 | 3 | 15 | 60.94 |
C=C(NC=N)S(=O)(=O)C#N | C=C(NC=N)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 159.17 | 35.5922 | -0.44985 | 4 | 2 | 15 | 93.81 | |
C1C=CCC1C1=CN=CS1 | C1=CCC(c2cncs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2cncs2)C1 | 151.234 | 43.229 | 2.5767 | 2 | 0 | 19 | 12.89 |
ClC1=CC=CC=C1OC=O | O=COc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 156.568 | 38.144 | 1.8752 | 2 | 0 | 15 | 26.3 |
CN1C=C(Cl)C(=O)N=C1C | Cc1nc(=O)c(Cl)cn1C | false | CC1CC(C)C(C)CC1C | O=c1cc[nH]cn1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
CNC(CS(C)(=O)=O)=NC | CN=C(CS(C)(=O)=O)NC | false | CCC(CC)CC(C)(C)C | 164.23 | 42.1295 | -0.7213 | 3 | 1 | 22 | 58.53 | |
CNC(=S)N(CC#C)C=N | C#CCN(C=N)C(=S)NC | false | CCCC(CC)C(C)CC | 155.226 | 45.9804 | 0.03297 | 2 | 2 | 19 | 39.12 | |
CC1(C)CC(N)=CS1(=O)=O | CC1(C)CC(N)=CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 161.226 | 39.8862 | 0.3836 | 3 | 1 | 21 | 60.16 |
CC(=NOS(N)(=O)=O)C#C | C#CC(C)=NOS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.17 | 36.1342 | -0.7844 | 4 | 1 | 16 | 81.75 | |
O=S1(=O)CCC2C(C#C)C12 | C#CC1C2CCS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2CC21 | 156.206 | 38.0048 | 0.0527 | 2 | 0 | 18 | 34.14 |
CCOC1=C(Cl)C=C(C)N1 | CCOc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 159.616 | 41.7087 | 2.37522 | 1 | 1 | 20 | 25.02 |
O=S(=O)(C#C)C1OC=CO1 | C#CS(=O)(=O)C1OC=CO1 | false | CCC(C)(C)C1CCCC1 | C1=COCO1 | 160.15 | 32.8508 | -0.2065 | 4 | 0 | 14 | 52.6 |
NC1=CN2CCCC2=C1Cl | Nc1cn2c(c1Cl)CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 156.616 | 42.1754 | 1.6699 | 2 | 1 | 19 | 30.95 |
O=S1(=O)NN=CC2CC2O1 | O=S1(=O)NN=CC2CC2O1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)NN=CC2CC2O1 | 162.17 | 33.5275 | -0.7747 | 4 | 1 | 16 | 67.76 |
NC1=C(Cl)C=C2CCCN12 | Nc1c(Cl)cc2n1CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 156.616 | 42.1754 | 1.6699 | 2 | 1 | 19 | 30.95 |
OCCC1=C(SN=C1)C=C | C=Cc1sncc1CCO | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.9948 | 1.3209 | 3 | 1 | 19 | 33.12 |
CCC(C)(CN)S(N)(=O)=O | CCC(C)(CN)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 166.246 | 40.8576 | -0.5977 | 3 | 2 | 24 | 86.18 | |
NCC1OS(=O)(=O)C1C#C | C#CC1C(CN)OS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 161.182 | 35.4682 | -1.3245 | 4 | 1 | 17 | 69.39 |
C1CN=C2SC=CN2C=C1 | C1=CN2C=CSC2=NCC1 | false | C1CCC2CCCC2CC1 | C1=CN2C=CSC2=NCC1 | 152.222 | 44.629 | 1.7798 | 3 | 0 | 18 | 15.6 |
OS(=O)(=O)C1=CC2CC1C2 | O=S(=O)(O)C1=CC2CC1C2 | false | CC(C)(C)C1CC2CC1C2 | C1=CC2CC1C2 | 160.194 | 35.8456 | 0.7979 | 2 | 1 | 18 | 54.37 |
C#CCC1=NN=C(S1)C#C | C#CCc1nnc(C#C)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 148.19 | 40.381 | 0.6951 | 3 | 0 | 14 | 25.78 |
O=S1(=O)NC2COC3C2C13 | O=S1(=O)NC2COC3C2C31 | false | CC1(C)CC2CCC3C2C31 | O=S1(=O)NC2COC3C2C31 | 161.182 | 32.8615 | -1.3148 | 3 | 1 | 17 | 55.4 |
NS(=O)(=O)C12CCCC1O2 | NS(=O)(=O)C12CCCC1O2 | true | CC(C)(C)C12CCCC1C2 | C1CC2OC2C1 | 163.198 | 34.5622 | -0.4461 | 3 | 1 | 19 | 72.69 |
CCC1=C(O)SC(=N1)C#N | CCc1nc(C#N)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 37.8718 | 1.28278 | 4 | 1 | 16 | 56.91 |
CC(C)(C)NC1=NC=NS1 | CC(C)(C)Nc1ncns1 | false | CC(C)(C)CC1CCCC1 | c1ncsn1 | 157.242 | 43.2847 | 1.7485 | 4 | 1 | 21 | 37.81 |
CC1N=C2C=CSN2C1=N | CC1N=C2C=CSN2C1=N | true | CC1CC2CCCC2C1C | N=C1CN=C2C=CSN12 | 153.21 | 43.1937 | 1.24177 | 3 | 1 | 17 | 39.45 |
NC1=C(Cl)C(O)=C(O1)C#C | C#Cc1oc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 157.556 | 37.7302 | 1.2021 | 3 | 2 | 14 | 59.39 |
CC12CC(N1)C(=O)S2(=O)=O | CC12CC(N1)C(=O)S2(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=C1C2CC(N2)S1(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 63.24 |
ClC1=CN=CC2=C1CC2=O | O=C1Cc2c(Cl)cncc21 | false | CC1CC2C(C)CCCC12 | O=C1Cc2ccncc21 | 153.568 | 37.2815 | 1.4738 | 2 | 0 | 14 | 29.96 |
CCN(N=C)S(=O)(=O)C=C | C=CS(=O)(=O)N(CC)N=C | false | CCC(CC)C(C)(C)CC | 162.214 | 41.0458 | 0.3972 | 3 | 0 | 20 | 49.74 | |
CC=NN=CS(=O)(=O)C#N | CC=NN=CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 159.17 | 37.1908 | -0.08372 | 5 | 0 | 15 | 82.65 | |
CN1SC(=N)N=C1CC#N | Cn1sc(=N)nc1CC#N | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 154.198 | 36.2567 | 0.02715 | 5 | 1 | 16 | 65.46 |
O=S1(=O)C2COC1CCC2 | O=S1(=O)C2CCCC1OC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CCCC1OC2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CCC1=C(N)OC(N)=C1Cl | CCc1c(N)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 160.604 | 41.9208 | 1.6598 | 3 | 2 | 19 | 65.18 |
CC1=C(O)SC(=N1)C(N)=N | Cc1nc(C(=N)N)sc1O | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.198 | 39.5319 | 0.44119 | 4 | 3 | 17 | 82.99 |
CC1=NC=C(S1)C1(C)CN1 | Cc1ncc(C2(C)CN2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1ncc(C2CN2)s1 | 154.238 | 42.2057 | 1.26992 | 3 | 1 | 20 | 34.83 |
CCC(CN)C1=NC=NS1 | CCC(CN)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 157.242 | 41.9954 | 0.9904 | 4 | 1 | 21 | 51.8 |
CC(C=O)C#CS(O)(=O)=O | CC(C#CS(=O)(=O)O)C=O | false | CCC(C)CCC(C)(C)C | 162.166 | 34.5526 | -0.3299 | 3 | 1 | 16 | 71.44 | |
CN=C(N=CN)S(C)(=O)=O | CN=C(N=CN)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.202 | 40.8822 | -0.9962 | 3 | 1 | 19 | 84.88 | |
ClC1=C(OCC=C)SN=C1 | C=CCOc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.64 | 42.816 | 2.3613 | 3 | 0 | 16 | 22.12 |
CC(=N)N1C(=N)SC=C1O | CC(=N)n1c(O)csc1=N | false | CC(C)C1C(C)CCC1C | N=c1[nH]ccs1 | 157.198 | 38.6272 | 0.57994 | 5 | 3 | 17 | 72.86 |
N=CN1C(CNC1=S)C=O | N=CN1C(=S)NCC1C=O | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 157.198 | 41.0754 | -0.64893 | 3 | 2 | 17 | 56.19 |
CC1CC2=NSC(O)=C2N1 | CC1Cc2nsc(O)c2N1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1NCC2 | 156.21 | 40.5675 | 1.2052 | 4 | 2 | 18 | 45.15 |
CNC(=N)C1=CC(=O)SN1 | CNC(=N)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 40.8281 | -0.01883 | 3 | 3 | 17 | 68.74 |
NC1C2CC1OS(=O)(=O)N2 | NC1C2CC1OS(=O)(=O)N2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)NC2CC(C2)O1 | 164.186 | 33.3089 | -1.6808 | 4 | 2 | 18 | 81.42 |
CC(C)C1=C(C=C)N=NS1 | C=Cc1nnsc1C(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 154.238 | 44.089 | 2.3045 | 3 | 0 | 20 | 25.78 |
CC(CN)C1=C(N)SC=N1 | CC(CN)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 43.9958 | 0.7875 | 4 | 2 | 21 | 64.93 |
COC1CC(=N)NS1(=O)=O | COC1CC(=N)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 79.25 |
CNC1CS(=O)(=O)C1C=O | CNC1CS(=O)(=O)C1C=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 163.198 | 36.4865 | -1.4297 | 4 | 1 | 19 | 63.24 |
ON=C1SN=CN1CC#C | C#CCn1cnsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 155.182 | 36.2865 | -0.1323 | 5 | 1 | 15 | 50.41 |
CCN1CC1C1=CSC=N1 | CCN1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 15.9 |
C#CC#CCC1=CSC=C1 | C#CC#CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 146.214 | 44.632 | 1.9272 | 1 | 0 | 16 | 0 |
CN1NCC=CN(C)C1=S | CN1C=CCNN(C)C1=S | false | CC1CCCCC(C)C1C | S=C1NC=CCNN1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.51 |
O=C1SN2CCOCC2=C1 | O=c1cc2n(s1)CCOC2 | false | CC1CC2CCCCC2C1 | O=c1cc2n(s1)CCOC2 | 157.194 | 38.235 | 0.44 | 4 | 0 | 17 | 31.23 |
CC1=C(N)SC(O)=C1CO | Cc1c(N)sc(O)c1CO | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 41.056 | 0.83662 | 4 | 3 | 19 | 66.48 |
CON=C1NC=C(S1)C=C | C=Cc1c[nH]c(=NOC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 41.3327 | 1.1813 | 3 | 1 | 18 | 37.38 |
CC1(OCCS1(=O)=O)C=C | C=CC1(C)OCCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
O=CC=CC1CS(=O)(=O)O1 | O=CC=CC1CS(=O)(=O)O1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CN1CC(O)CN(N)C1=S | CN1CC(O)CN(N)C1=S | true | CC1CC(C)C(C)C(C)C1 | S=C1NCCCN1 | 161.23 | 42.1282 | -1.2467 | 3 | 2 | 21 | 52.73 |
CC=C1CC2OC1S2(=O)=O | CC=C1CC2OC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | C=C1CC2OC1S2(=O)=O | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
NC1CCN(O)C(=S)NC1 | NC1CCN(O)C(=S)NC1 | true | CC1CCC(C)C(C)CC1 | S=C1NCCCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
NCC1=CC2=C(S1)C=CO2 | NCc1cc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2o1 | 153.206 | 41.9824 | 1.953 | 3 | 1 | 17 | 39.16 |
ClC1=CNC2=C1C1CN2C1 | Clc1c[nH]c2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c([nH]1)N1CC2C1 | 154.6 | 40.7567 | 1.5853 | 1 | 1 | 17 | 19.03 |
CN1CC(O)C2=NSN=C12 | CN1CC(O)c2nsnc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nsnc2N1 | 157.198 | 38.1388 | 0.0213 | 5 | 1 | 17 | 49.25 |
C=CCC1CNNS1(=O)=O | C=CCC1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
C=C1C=CNC(=O)S1(=O)=O | C=C1C=CNC(=O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1C=CNC(=O)S1(=O)=O | 159.166 | 35.7315 | 0.1518 | 3 | 1 | 15 | 63.24 |
CCCCN(C)C(=S)NN | CCCCN(C)C(=S)NN | true | CCCCC(C)C(C)CC | 161.274 | 47.4591 | 0.4665 | 2 | 2 | 25 | 41.29 | |
CC(=O)N=C1CNC(=S)N1 | CC(=O)N=C1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | N=C1CNC(=S)N1 | 157.198 | 41.8524 | -0.5909 | 2 | 2 | 17 | 53.49 |
CC1(CNC1)S(=O)(=O)CO | CC1(S(=O)(=O)CO)CNC1 | false | CCC(C)(C)C1(C)CCC1 | C1CNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
O=S1(=O)OCC11CCNC1 | O=S1(=O)OCC12CCNC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12CCNC2 | 163.198 | 35.0895 | -0.9215 | 4 | 1 | 19 | 55.4 |
CC1CC(O1)C1=CSC=N1 | CC1CC(c2cscn2)O1 | false | CC1CC(C2CCCC2)C1 | c1nc(C2CCO2)cs1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 22.12 |
C=CS(=O)(=O)C1=CCCC1 | C=CS(=O)(=O)C1=CCCC1 | true | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
NC1=NC=C(Cl)C(N)=C1Cl | Nc1ncc(Cl)c(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 178.022 | 43.0818 | 1.5528 | 3 | 2 | 15 | 64.93 |
COC1=C(N)N(N)C=C1Cl | COc1c(Cl)cn(N)c1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.5568 | 0.4461 | 4 | 2 | 18 | 66.2 |
OC1C(C=O)C=CS1(=O)=O | O=CC1C=CS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 162.166 | 33.6206 | -0.938 | 4 | 1 | 16 | 71.44 |
CC12NCC(C1O)S2(=O)=O | CC12NCC(C1O)S2(=O)=O | true | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CNC1C2 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
OC1C2CC2C2=C1C=CS2 | OC1c2ccsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)C1CC1C2 | 152.218 | 40.1268 | 1.8986 | 2 | 1 | 18 | 20.23 |
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