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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCCS(=O)(=O)NC=O | CCCCS(=O)(=O)NC=O | true | CCCCC(C)(C)CCC | 165.214 | 37.8945 | -0.1377 | 3 | 1 | 21 | 63.24 | |
CCC1=NNC(=S)N2CC12 | CCC1=NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NN=CC2CN12 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.4 |
ON1CC2CCN2NC1=S | ON1CC2CCN2NC1=S | true | CC1CC2CCC2CC1C | S=C1NCC2CCN2N1 | 159.214 | 39.3372 | -0.445 | 3 | 2 | 19 | 38.74 |
CC(C#N)C1=CNC=C1Cl | CC(C#N)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 154.6 | 39.8307 | 2.29518 | 1 | 1 | 17 | 39.58 |
CCOCC1=CC(Cl)=CO1 | CCOCc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 160.6 | 39.048 | 2.4695 | 2 | 0 | 19 | 22.37 |
NNC(=S)NC(=O)CC=C | C=CCC(=O)NC(=S)NN | false | CCCC(C)CC(C)CC | 159.214 | 42.8778 | -0.5731 | 3 | 3 | 19 | 67.15 | |
CC(O)C1=CSC(=O)N1C | CC(O)c1csc(=O)n1C | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.1938 | 0.5001 | 4 | 1 | 19 | 42.23 |
CCONC1=NSC=C1C | CCONc1nscc1C | false | CCCCC1CCCC1C | c1cnsc1 | 158.226 | 42.0997 | 1.81492 | 4 | 1 | 20 | 34.15 |
C=C1NC(=S)NC=C1C#N | C=C1NC(=S)NC=C1C#N | true | CCC1CCC(C)CC1C | C=C1C=CNC(=S)N1 | 151.194 | 41.7054 | 0.38528 | 2 | 2 | 15 | 47.85 |
CNN=C1C=CSN1C=O | CNN=c1ccsn1C=O | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 157.198 | 39.0802 | -0.377 | 5 | 1 | 17 | 46.39 |
CNC(C)C1=NSC(O)=C1 | CNC(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 41.2535 | 1.1291 | 4 | 2 | 20 | 45.15 |
CC1=CC=C(S1)C1(C)CO1 | Cc1ccc(C2(C)CO2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CO2)c1 | 154.234 | 42.36 | 2.30192 | 2 | 0 | 20 | 12.53 |
ClC1=CN=NC(NC=O)=C1 | O=CNc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 157.56 | 36.7287 | 0.6983 | 3 | 1 | 14 | 54.88 |
CC1C(O)CCCS1(=O)=O | CC1C(O)CCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
OCCS(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CC | 166.198 | 37.0764 | -1.1021 | 4 | 2 | 20 | 74.6 | |
CC=CC1=NN(N)SC1=O | CC=Cc1nn(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1cn[nH]s1 | 157.198 | 41.2324 | 0.0517 | 5 | 1 | 17 | 60.91 |
CN(C)C1=CC(Cl)=C(O)N1 | CN(C)c1cc(Cl)c(O)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 41.7945 | 1.4397 | 2 | 2 | 19 | 39.26 |
CCC(N)C1=CNSC1=O | CCC(N)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.1591 | 0.8462 | 3 | 2 | 20 | 58.88 |
CC(N)C(=O)N(C)C(N)=S | CC(N)C(=O)N(C)C(N)=S | true | CC(C)C(C)C(C)C(C)C | 161.23 | 43.2048 | -0.9644 | 3 | 2 | 21 | 72.35 | |
CC(C#C)C1CS(=O)(=O)C1 | C#CC(C)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 158.222 | 40.1408 | 0.3003 | 2 | 0 | 20 | 34.14 |
CC1NC2CC(C2)S1(=O)=O | CC1NC2CC(C2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)CNC2CC1C2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
OC1=C(SC(=N1)C#N)C#C | C#Cc1sc(C#N)nc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 150.162 | 36.4288 | 0.70168 | 4 | 1 | 12 | 56.91 |
CCC(N)C#CS(O)(=O)=O | CCC(N)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.591 | -0.4276 | 3 | 2 | 19 | 80.39 | |
CC1N(CCS1(=O)=O)N=C | C=NN1CCS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCNC1 | 162.214 | 39.5038 | -0.3216 | 4 | 0 | 20 | 49.74 |
CCN(N)C(=S)NC(C)C | CCN(N)C(=S)NC(C)C | true | CCC(C)C(C)CC(C)C | 161.274 | 47.4371 | 0.4649 | 2 | 2 | 25 | 41.29 | |
CN1C2COCC2S1(=O)=O | CN1C2COCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2COCC21 | 163.198 | 35.0778 | -0.971 | 3 | 0 | 19 | 46.61 |
ON=CC1=C(C=C)N=NS1 | C=Cc1nnsc1C=NO | false | CCCC1CCCC1CC | c1csnn1 | 155.182 | 39.3805 | 0.9892 | 5 | 1 | 15 | 58.37 |
OC=C(C#N)C1=CSC=C1 | N#CC(=CO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.19 | 40.5378 | 2.17058 | 3 | 1 | 15 | 44.02 |
CC1CCC1C1=NSC=N1 | CC1CCC1c1ncsn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CCC2)ns1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
CC1=C2SC(N)=CC2=NS1 | Cc1snc2cc(N)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2nscc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CCNCC1=CSNC1=O | CCNCc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
CC1=CSN=C1CNC=N | Cc1csnc1CNC=N | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 42.4744 | 1.14819 | 3 | 2 | 19 | 48.77 |
NS(=O)(=O)C(O)(C#C)C#C | C#CC(O)(C#C)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 159.166 | 35.723 | -1.7701 | 3 | 2 | 15 | 80.39 | |
NN=C1N(SC=C1O)C=C | C=Cn1scc(O)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 157.198 | 40.1112 | 0.1301 | 5 | 2 | 17 | 63.54 |
CN1C=CC(Cl)=C1C=CO | Cn1ccc(Cl)c1C=CO | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 42.0858 | 2.2072 | 2 | 1 | 18 | 25.16 |
ClC1=C2CCCC(N2)=C1Cl | Clc1c2[nH]c(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2[nH]c1CCC2 | 176.046 | 42.8377 | 2.8102 | 0 | 1 | 17 | 15.79 |
N=C1NCC2=C1NC(=O)S2 | N=C1NCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | N=C1NCc2sc(=O)[nH]c21 | 155.182 | 38.6081 | -0.13503 | 3 | 3 | 15 | 68.74 |
CNS(=O)(=O)CN(C)C=N | CNS(=O)(=O)CN(C)C=N | true | CCC(C)CC(C)(C)CC | 165.218 | 39.3932 | -0.96803 | 3 | 2 | 21 | 73.26 | |
CC1=NC=C(Cl)C(O)=C1N | Cc1ncc(Cl)c(O)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CS(=O)(=O)C1OCC2CC12 | CS(=O)(=O)C1OCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1OCC2CC12 | 162.21 | 36.1808 | 0.0234 | 3 | 0 | 20 | 43.37 |
CNC1=CC(=O)SN1C=N | CNc1cc(=O)sn1C=N | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 157.198 | 42.3074 | 0.40667 | 5 | 2 | 17 | 57.88 |
COC(=C)C1=CC(N)=CS1 | C=C(OC)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.7744 | 1.9474 | 3 | 1 | 19 | 35.25 |
OC1=C(C=CC#N)C=NS1 | N#CC=Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 152.178 | 38.4258 | 1.38548 | 4 | 1 | 14 | 56.91 |
OCC1CC1S(=O)(=O)C=C | C=CS(=O)(=O)C1CC1CO | false | CCC1CC1C(C)(C)CC | C1CC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
CCN1C(O)=CSC1=NC | CCn1c(O)csc1=NC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 158.226 | 41.1348 | 0.8056 | 4 | 1 | 20 | 37.52 |
ClC1=CSN(CC=C)C1=O | C=CCn1scc(Cl)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 175.64 | 43.786 | 1.7492 | 3 | 0 | 16 | 22 |
ClC1=CC=C(Cl)C(C=C)=C1 | C=Cc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 173.042 | 46.553 | 3.6364 | 0 | 0 | 16 | 0 |
CC12NC(=S)NC1(C)C2O | CC12NC(=S)NC1(C)C2O | true | CC1CC2(C)C(C)C2(C)C1 | S=C1NC2CC2N1 | 158.226 | 41.6862 | -0.644 | 2 | 3 | 20 | 44.29 |
CCC(O)(C#N)S(C)(=O)=O | CCC(O)(C#N)S(C)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 163.198 | 35.6976 | -0.34682 | 4 | 1 | 19 | 78.16 | |
OC1C2CC2C2=C1SC=C2 | OC1c2sccc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)CC1CC21 | 152.218 | 40.1268 | 1.8986 | 2 | 1 | 18 | 20.23 |
CNC(=O)N1SC=CC1=N | CNC(=O)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 157.198 | 38.0174 | 0.21657 | 4 | 2 | 17 | 57.88 |
CCOC1=CC=C(S1)C#C | C#Cc1ccc(OCC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
O=S1(=O)NC=CC1N1CC1 | O=S1(=O)NC=CC1N1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)NC=CC1N1CC1 | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.18 |
NC1=C(CC#C)NSC1=N | C#CCc1[nH]sc(=N)c1N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 153.21 | 41.4738 | 0.31357 | 3 | 3 | 17 | 65.66 |
CCN(C)C1=NSC(O)=C1 | CCN(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 42.7228 | 1.3048 | 4 | 1 | 20 | 36.36 |
O=S1(=O)OC(C#C)C1C#N | C#CC1OS(=O)(=O)C1C#N | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCO1 | 157.15 | 32.0268 | -0.75962 | 4 | 0 | 13 | 67.16 |
OCC1C=CC2=NSC=C12 | OCC1C=Cc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 153.206 | 40.9748 | 1.2458 | 3 | 1 | 17 | 33.12 |
OCC#CC1=CNC=C1Cl | OCC#Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 155.584 | 39.7665 | 1.0119 | 1 | 2 | 16 | 36.02 |
CN1C2CC2S(=O)(=O)C1=O | CN1C(=O)S(=O)(=O)C2CC21 | false | CC1C2CC2C(C)(C)C1C | O=C1NC2CC2S1(=O)=O | 161.182 | 34.2718 | -0.3925 | 3 | 0 | 17 | 54.45 |
NN1C(=S)NC2CC12CO | NN1C(=S)NC2CC21CO | false | CCC12CC1CC(C)C2C | S=C1NC2CC2N1 | 159.214 | 39.9819 | -1.4464 | 3 | 3 | 19 | 61.52 |
CC1CN(C1)C1=CC=CS1 | CC1CN(c2cccs2)C1 | false | CC1CC(C2CCCC2)C1 | c1csc(N2CCC2)c1 | 153.25 | 45.696 | 2.2042 | 2 | 0 | 21 | 3.24 |
ClC1=CON=C1C(=C)C#C | C#CC(=C)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 153.568 | 39.38 | 1.9744 | 2 | 0 | 14 | 26.03 |
OCC1C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)C1CO | false | CCC1C(C)CCC1(C)C | C=C1CS(=O)(=O)CO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
OC1=C(C2CN2)C(Cl)=CS1 | Oc1scc(Cl)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 175.64 | 41.7375 | 1.7514 | 3 | 2 | 16 | 42.17 |
NC12CN(C1)C1=C2SN=C1 | NC12CN(C1)c1cnsc12 | false | CC12CC(C1)C1CCCC12 | c1nsc2c1N1CC2C1 | 153.21 | 40.1924 | 0.1307 | 4 | 1 | 17 | 42.15 |
NN1C(=N)SC2=C1CC=C2 | N=c1sc2c(n1N)CC=C2 | false | CC1CC2CCCC2C1C | N=c1[nH]c2c(s1)C=CC2 | 153.21 | 41.0521 | 0.31217 | 4 | 2 | 17 | 54.8 |
CC1=CCC=C1NC(N)=S | CC1=CCC=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=CCC=C1 | 154.238 | 46.3781 | 1.0535 | 1 | 2 | 20 | 38.05 |
CN1SC2=C(C=CN2)C1=O | Cn1sc2[nH]ccc2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]sc2[nH]ccc12 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CNC=CS(=O)(=O)C(C)O | CNC=CS(=O)(=O)C(C)O | true | CCCCC(C)(C)C(C)C | 165.214 | 38.8003 | -0.5699 | 4 | 2 | 21 | 66.4 | |
CC1=CNC(=S)NC=C1C | CC1=CNC(=S)NC=C1C | true | CC1CCC(C)C(C)CC1 | S=C1NC=CC=CN1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
C1C=CCN1C1=NN=CS1 | C1=CCN(c2nncs2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2nncs2)C1 | 153.21 | 41.262 | 0.9143 | 4 | 0 | 17 | 29.02 |
CCOC1=NS(=O)(=O)CN1 | CCOC1=NS(=O)(=O)CN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 164.186 | 35.9835 | -0.7306 | 4 | 1 | 18 | 67.76 |
OCC1=NC(=NS1)N1CC1 | OCc1nc(N2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)ns1 | 157.198 | 38.0448 | -0.1496 | 5 | 1 | 17 | 49.02 |
NC1=C(CC#C)C(Cl)=CS1 | C#CCc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 171.652 | 46.2784 | 2.1594 | 2 | 1 | 16 | 26.02 |
CC1(NC=CS1(=O)=O)C#C | C#CC1(C)NC=CS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)C=CNC1 | 157.194 | 38.4335 | -0.175 | 3 | 1 | 17 | 46.17 |
N=C1NS(=O)(=O)CNC=C1 | N=C1C=CNCS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | N=C1C=CNCS(=O)(=O)N1 | 161.186 | 36.9249 | -1.04253 | 4 | 3 | 17 | 82.05 |
CCNC1=NC(C)=C(O)S1 | CCNc1nc(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.6795 | 1.58892 | 4 | 2 | 20 | 45.15 |
COCC(C)=CS(C)(=O)=O | COCC(C)=CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
CC(C)C1=CC(=CS1)C#N | CC(C)c1cc(C#N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.234 | 43.123 | 2.74318 | 2 | 0 | 19 | 23.79 |
CN(C)C(C)(C)S(O)(=O)=O | CN(C)C(C)(C)S(=O)(=O)O | false | CC(C)C(C)(C)C(C)(C)C | 167.23 | 39.3146 | 0.1719 | 3 | 1 | 23 | 57.61 | |
CCC1=COC2=NSC=C12 | CCc1coc2nscc12 | false | CCC1CCC2CCCC12 | c1cc2csnc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
C1CC=C(C1)C1=NSN=C1 | C1=C(c2cnsn2)CCC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnsn2)CCC1 | 152.222 | 41.737 | 2.1054 | 3 | 0 | 18 | 25.78 |
NCC1CCC2=C1SC=C2 | NCC1CCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 153.25 | 44.4354 | 1.7366 | 2 | 1 | 21 | 26.02 |
ClC1=CSC=C1OCC=C | C=CCOc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.652 | 45.021 | 2.9663 | 2 | 0 | 17 | 9.23 |
CC1ONS(=O)(=O)C1=CN | CC1ONS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1CONS1(=O)=O | 164.186 | 34.8729 | -0.9604 | 4 | 2 | 18 | 81.42 |
CNC1=C2C(=O)OC2=CS1 | CNc1scc2c1C(=O)O2 | false | CCC1CCC2CC(C)C12 | O=C1Oc2cscc21 | 155.178 | 38.8242 | 1.3224 | 4 | 1 | 15 | 38.33 |
CC1=C2C(O)CN2C(=O)S1 | Cc1sc(=O)n2c1C(O)C2 | false | CC1CC(C)C2C(C)CC12 | O=c1scc2n1CC2 | 157.194 | 38.2758 | 0.26522 | 4 | 1 | 17 | 42.23 |
CC1CC2CC1OS2(=O)=O | CC1CC2CC1OS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=S1(=O)OC2CCC1C2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CN(C)C(=O)CS(C)(=O)=O | CN(C)C(=O)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 165.214 | 38.4048 | -0.8808 | 3 | 0 | 21 | 54.45 | |
NN=CC1OC2=CSC=C12 | NN=CC1Oc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CO2 | 154.194 | 40.3674 | 1.1261 | 4 | 1 | 16 | 47.61 |
C1NCC1OC1=NSC=N1 | c1nc(OC2CNC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(OC2CNC2)ns1 | 157.198 | 37.1947 | -0.1113 | 5 | 1 | 17 | 47.04 |
CNCC1=C(N)SNC1=O | CNCc1c(N)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 159.214 | 42.1158 | -0.262 | 4 | 3 | 19 | 70.91 |
OCC1NCC2=C1N=CS2 | OCC1NCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNC2 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 45.15 |
NC1=NSC2=C1CCC2=O | Nc1nsc2c1CCC2=O | false | CC1CCC2C(C)CCC12 | O=C1CCc2cnsc21 | 154.194 | 39.1779 | 0.8542 | 4 | 1 | 16 | 55.98 |
OCC1=COC(C=C)=C1Cl | C=Cc1occ(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 158.584 | 39.7318 | 2.0683 | 2 | 1 | 17 | 33.37 |
COC1(C)CC2=NSC=C12 | COC1(C)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 155.222 | 40.179 | 1.5608 | 3 | 0 | 19 | 22.12 |
CC1CCC1C1=NN=CS1 | CC1CCC1c1nncs1 | false | CC1CCC1C1CCCC1 | c1nnc(C2CCC2)s1 | 154.238 | 41.048 | 2.0516 | 3 | 0 | 20 | 25.78 |
N1C=CN=C1C1=CSN=C1 | c1c[nH]c(-c2cnsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2cnsc2)n1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
OC(CC1CC1)S(O)(=O)=O | O=S(=O)(O)C(O)CC1CC1 | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 166.198 | 34.8964 | -0.0073 | 3 | 2 | 20 | 74.6 |
CC=CNC(=S)N1CC1C | CC=CNC(=S)N1CC1C | true | CCCCC(C)C1CC1C | C1CN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.04 |
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