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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12OC1C1CN1S2(=O)=O | CC12OC1C1CN1S2(=O)=O | true | CC1(C)C2CC2C2CC21C | O=S1(=O)C2OC2C2CN21 | 161.182 | 32.6918 | -0.871 | 3 | 0 | 17 | 49.68 |
CC=CC1=NOC(O)=C1Cl | CC=Cc1noc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 159.572 | 37.8858 | 2.0667 | 3 | 1 | 16 | 46.26 |
O=C(CC1=NC=CS1)C#N | N#CC(=O)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.178 | 36.438 | 0.77828 | 4 | 0 | 14 | 53.75 |
CNN1C=CC2=CSC=C12 | CNn1ccc2cscc21 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 152.222 | 45.0997 | 1.8761 | 3 | 1 | 18 | 16.96 |
CCN(N(C)C)C(=S)NC | CCN(C(=S)NC)N(C)C | false | CCC(C)C(CC)C(C)C | 161.274 | 47.7247 | 0.2892 | 2 | 1 | 25 | 18.51 | |
N=C1SC=CN1NCC#N | N#CCNn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 154.198 | 38.0044 | 0.09615 | 5 | 2 | 16 | 64.6 |
NC1=CSC2=NOCCN12 | NC1=CSC2=NOCCN12 | true | CC1CCC2CCCCC12 | C1=CN2CCON=C2S1 | 157.198 | 39.9544 | 0.094 | 5 | 1 | 17 | 50.85 |
CC1=C2CC(=O)N2C(=O)S1 | Cc1sc(=O)n2c1CC2=O | false | CC1CC(C)C2C(C)CC12 | O=C1Cc2csc(=O)n21 | 155.178 | 37.6465 | 0.41452 | 4 | 0 | 15 | 39.07 |
CC1=CC2=C(SN=N2)C1N | CC1=Cc2nnsc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2nnsc2C1 | 153.21 | 40.4884 | 0.9548 | 4 | 1 | 17 | 51.8 |
CC=CC=CC1=CN=NS1 | CC=CC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CN1C=NC2=CSC(=O)N12 | Cn1cnc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1scc2nc[nH]n12 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
OC1=C(SC=C1C=O)C=C | C=Cc1scc(C=O)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.19 | 41.4623 | 1.9092 | 3 | 1 | 16 | 37.3 |
CC1=C2NCC(=C)C2=NS1 | C=C1CNc2c1nsc2C | false | CC1CCC2C(C)CCC12 | C=C1CNc2csnc21 | 152.222 | 44.3747 | 1.89022 | 3 | 1 | 18 | 24.92 |
CC1CC1(C#N)S(N)(=O)=O | CC1CC1(C#N)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CC1 | 160.198 | 35.2322 | -0.42292 | 3 | 1 | 18 | 83.95 |
CC1(C)CNN=CS1(=O)=O | CC1(C)CNN=CS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)C=NNCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CC1C(O)C1S(=O)(=O)CO | CC1C(O)C1S(=O)(=O)CO | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 166.198 | 34.9644 | -1.2698 | 4 | 2 | 20 | 74.6 |
ClC1=CN2C=CN=C2C=C1 | Clc1ccc2nccn2c1 | false | CC1CCC2CCCC2C1 | c1ccn2ccnc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CC1=CS(=O)(=O)OC(=C)C1 | C=C1CC(C)=CS(=O)(=O)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CC=CS(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
N=C1NC=C(CCC#C)S1 | C#CCCc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 152.222 | 41.6784 | 1.12147 | 2 | 2 | 18 | 39.64 |
NN1C(C=CS1(=O)=O)C#C | C#CC1C=CS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCN1 | 158.182 | 36.7072 | -0.979 | 3 | 1 | 16 | 63.4 |
OCC(=C)NC(=S)NC=C | C=CNC(=S)NC(=C)CO | false | CCCC(C)CC(C)CC | 158.226 | 45.2922 | 0.1 | 2 | 3 | 20 | 44.29 | |
CC1CC=CNC(=S)N1N | CC1CC=CNC(=S)N1N | true | CC1CCCCC(C)C1C | S=C1NC=CCCN1 | 157.242 | 44.9791 | 0.3425 | 2 | 2 | 21 | 41.29 |
NCC1CN(C=N)S1(=O)=O | N=CN1CC(CN)S1(=O)=O | false | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.2519 | -1.43383 | 4 | 2 | 19 | 87.25 |
OC1=C(Cl)C2=C(CCN2)S1 | Oc1sc2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 175.64 | 43.1875 | 2.0751 | 3 | 2 | 16 | 32.26 |
C=CC(=O)CS(=O)(=O)C#N | C=CC(=O)CS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
C(NC1CC1)C1=NSC=N1 | c1nc(CNC2CC2)ns1 | false | C1CCC(CCC2CC2)C1 | c1nc(CNC2CC2)ns1 | 155.226 | 39.7707 | 0.7901 | 4 | 1 | 19 | 37.81 |
NC1=C(N=CS1)C1COC1 | Nc1scnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1nc(C2COC2)cs1 | 156.21 | 40.0864 | 0.8391 | 4 | 1 | 18 | 48.14 |
CCNC(=O)C1=NSC=N1 | CCNC(=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 37.9162 | 0.2878 | 4 | 1 | 17 | 54.88 |
OCS(=O)(=O)C1OCC=C1 | O=S(=O)(CO)C1C=CCO1 | false | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
C1OC11CNC2=NSN=C12 | C1Nc2nsnc2C12CO2 | false | C1CC2CCC3(CC3)C2C1 | C1Nc2nsnc2C12CO2 | 155.182 | 36.0287 | 0.1891 | 5 | 1 | 15 | 50.34 |
C=CC1=NS(=O)(=O)C2CN12 | C=CC1=NS(=O)(=O)C2CN12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)N=CN2CC21 | 158.182 | 37.0458 | -0.444 | 3 | 0 | 16 | 49.51 |
NCCC(=C)C1=NC=NS1 | C=C(CCN)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
NC1C(O)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(N)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 164.186 | 35.1777 | -1.9212 | 4 | 3 | 18 | 92.42 |
CC1NC1C1=CC=C(O)S1 | CC1NC1c1ccc(O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)c1 | 155.222 | 41.3225 | 1.4865 | 3 | 2 | 19 | 42.17 |
ON1C2CC(NC1=S)C=C2 | ON1C(=S)NC2C=CC1C2 | false | CC1CC2CCC(C2)C1C | S=C1NC2C=CC(C2)N1 | 156.21 | 40.6922 | 0.2628 | 2 | 2 | 18 | 35.5 |
CC(C)C1=NC(C=O)=CS1 | CC(C)c1nc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.222 | 41.5905 | 2.079 | 3 | 0 | 19 | 29.96 |
CC1=NC(CO)=CS1(=O)=O | CC1=NC(CO)=CS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CN=C1 | 161.182 | 37.1976 | -0.3331 | 4 | 1 | 17 | 66.73 |
CC1=C(N)C(=N)NS1(=O)=O | CC1=C(N)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | N=C1C=CS(=O)(=O)N1 | 161.186 | 36.6696 | -0.91313 | 4 | 3 | 17 | 96.04 |
N1C=CN=C1C1=CSC=N1 | c1c[nH]c(-c2cscn2)n1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2cscn2)n1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
CCC1=NC2=C(O1)SC=C2 | CCc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC1=C(N=NS1)C(N)CO | Cc1snnc1C(N)CO | false | CCC(C)C1CCCC1C | c1csnn1 | 159.214 | 38.6602 | -0.16138 | 5 | 2 | 19 | 72.03 |
CC(O)(C#C)C1=NSC=C1 | C#CC(C)(O)c1ccsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsc1 | 153.206 | 40.5178 | 0.9838 | 3 | 1 | 17 | 33.12 |
N#CCC#CC1=CN=NS1 | N#CCC#Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 149.178 | 37.017 | 0.80328 | 4 | 0 | 13 | 49.57 |
CC1=NSC(=C1)N1CCC1 | Cc1cc(N2CCC2)sn1 | false | CC1CCC(C2CCC2)C1 | c1cc(N2CCC2)sn1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
C1CON=C2SN=CN2C1 | C1=NSC2=NOCCCN12 | false | C1CCC2CCCC2CC1 | C1=NSC2=NOCCCN12 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
CC#CC1=C(C=NS1)C#C | C#Cc1cnsc1C#CC | false | CCCC1CCCC1CC | c1cnsc1 | 147.202 | 42.601 | 1.4958 | 2 | 0 | 15 | 12.89 |
NC1=C2SC=CN2C(O)=C1 | Nc1cc(O)n2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sccn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
NC1=NC=C(CO)S1(=O)=O | NC1=NC=C(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 162.17 | 35.711 | -1.4368 | 5 | 2 | 16 | 92.75 |
CC1=C(SC(=O)N1N)C#C | C#Cc1sc(=O)n(N)c1C | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 154.194 | 41.4014 | -0.08668 | 4 | 1 | 16 | 48.02 |
CC1=C(O)C=C(CCO)S1 | Cc1sc(CCO)cc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
CC1=C(CNC=O)N=CS1 | Cc1scnc1CNC=O | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 39.7547 | 0.69752 | 3 | 1 | 18 | 41.99 |
OCS(=O)(=O)CC(=O)C=C | C=CC(=O)CS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 164.182 | 36.0766 | -0.8939 | 4 | 1 | 18 | 71.44 | |
C#CCC1=CC(=CS1)C#C | C#CCc1cc(C#C)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 146.214 | 44.791 | 1.9051 | 1 | 0 | 16 | 0 |
CS(=O)(=O)C1=CNC2CC12 | CS(=O)(=O)C1=CNC2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2CC2N1 | 159.21 | 37.9575 | -0.1359 | 3 | 1 | 19 | 46.17 |
CC1ONC(=S)N(C)C=C1 | CC1C=CN(C)C(=S)NO1 | false | CC1CCC(C)C(C)CC1 | S=C1NC=CCON1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
CC1OC1CN(C)C(N)=S | CC1OC1CN(C)C(N)=S | true | CC(C)C(C)CC1CC1C | C1CO1 | 160.242 | 43.7504 | -0.0509 | 2 | 1 | 22 | 41.79 |
CN(C1CCOC1)C(N)=S | CN(C(N)=S)C1CCOC1 | false | CC(C)C(C)C1CCCC1 | C1CCOC1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
NCCC#CC1=NSN=C1 | NCCC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 153.21 | 40.4584 | 0.2384 | 4 | 1 | 17 | 51.8 |
CCS(=O)(=O)N1C=NC=N1 | CCS(=O)(=O)n1cncn1 | false | CCC(C)(C)C1CCCC1 | c1nc[nH]n1 | 161.186 | 34.8808 | -0.5241 | 5 | 0 | 17 | 64.85 |
O=S1(=O)NCCN2CC1C2 | O=S1(=O)NCCN2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)NCCN2CC1C2 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.41 |
CNS(=O)(=O)NC(=C)C=O | C=C(C=O)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 164.186 | 36.3192 | -1.2472 | 3 | 2 | 18 | 75.27 | |
CCC(C)C1=NN=C(N)S1 | CCC(C)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.242 | 43.0274 | 1.6338 | 4 | 1 | 21 | 51.8 |
CC1CCCS(=O)(=O)C=C1 | CC1C=CS(=O)(=O)CCC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
O=S1(=O)CCC(CC#N)=C1 | N#CCC1=CS(=O)(=O)CC1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 157.194 | 36.7168 | 0.60248 | 3 | 0 | 17 | 57.93 |
CCN1C(=O)CCNC1=S | CCN1C(=O)CCNC1=S | true | CCC1C(C)CCCC1C | O=C1CCNC(=S)N1 | 158.226 | 42.6047 | 0.1131 | 2 | 1 | 20 | 32.34 |
COC(=O)C1=CNC=C1Cl | COC(=O)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 159.572 | 37.1422 | 1.4547 | 2 | 1 | 16 | 42.09 |
NC(=S)NC1(CNC1)C#N | N#CC1(NC(N)=S)CNC1 | false | CCC1(CC(C)C)CCC1 | C1CNC1 | 156.214 | 41.1348 | -1.31482 | 3 | 3 | 18 | 73.87 |
NC1=CSC2=C1C(=O)NC2 | Nc1csc2c1C(=O)NC2 | false | CC1CCC2CCC(C)C12 | O=C1NCc2sccc21 | 154.194 | 39.9016 | 0.5737 | 3 | 2 | 16 | 55.12 |
OCC=C1COS(=O)(=O)C1 | O=S1(=O)CC(=CCO)CO1 | false | CCCC1CCC(C)(C)C1 | C=C1COS(=O)(=O)C1 | 164.182 | 34.9076 | -0.7349 | 4 | 1 | 18 | 63.6 |
CC1=CC2=C(S1)C(=C)OC2 | C=C1OCc2cc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2ccsc21 | 152.218 | 42.879 | 2.55742 | 2 | 0 | 18 | 9.23 |
O=CC12CC(CS1(=O)=O)O2 | O=CC12CC(CS1(=O)=O)O2 | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1O2 | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CS(=O)(=O)N(O)C=CC=C | C=CC=CN(O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.198 | 37.8063 | 0.3369 | 3 | 1 | 19 | 57.61 | |
NC1=CC(NC=O)=C(N)S1 | Nc1cc(NC=O)c(N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.198 | 42.8305 | 0.4808 | 4 | 3 | 17 | 81.14 |
CC(=NO)C1=C(N)SC=N1 | CC(=NO)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 40.5239 | 0.9235 | 5 | 2 | 17 | 71.5 |
CC=C1NC(=N)S(=O)(=O)O1 | CC=C1NC(=N)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)S(=O)(=O)O1 | 162.17 | 34.6242 | -0.26793 | 4 | 2 | 16 | 79.25 |
CC1C2CC1OS(=O)(=O)N2 | CC1C2CC1OS(=O)(=O)N2 | true | CC1C2CC1CC(C)(C)C2 | O=S1(=O)NC2CC(C2)O1 | 163.198 | 34.4975 | -0.372 | 3 | 1 | 19 | 55.4 |
C=CC12CC1NS(=O)(=O)O2 | C=CC12CC1NS(=O)(=O)O2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)NC2CC2O1 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
CC1=CCC(C1)S(C)(=O)=O | CC1=CCC(S(C)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
OCC1=CC2=C(S1)C=CN2 | OCc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 153.206 | 42.0985 | 1.7217 | 2 | 2 | 17 | 36.02 |
CON=C1SC=CN1N=C | C=Nn1ccsc1=NOC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 157.198 | 39.828 | 0.4754 | 5 | 0 | 17 | 38.88 |
CC1NC(=S)NNC2CC12 | CC1NC(=S)NNC2CC12 | true | CC1CCC2CC2C(C)C1 | S=C1NCC2CC2NN1 | 157.242 | 43.3621 | -0.2543 | 2 | 3 | 21 | 36.09 |
C=CN1C(=O)CNNC1=S | C=CN1C(=O)CNNC1=S | true | CCC1C(C)CCCC1C | O=C1CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
CC1=CC2NC2S(=O)(=O)C1 | CC1=CC2NC2S(=O)(=O)C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)CC=CC2NC21 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
CC1=CSC(=C1)C(O)C=C | C=CC(O)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 44.2128 | 2.27592 | 2 | 1 | 20 | 20.23 |
ONC1=CC2=CSC=C2C1 | ONC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 153.206 | 40.9222 | 1.6239 | 3 | 2 | 17 | 32.26 |
CNCS(=O)(=O)CC(N)=N | CNCS(=O)(=O)CC(=N)N | false | CCCC(C)(C)CC(C)C | 165.218 | 39.6276 | -1.48593 | 4 | 3 | 21 | 96.04 | |
CCC1=NC=C(S1)C#CC | CC#Cc1cnc(CC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
CC1=C(N)N2CCC2=C1Cl | Cc1c(Cl)c2n(c1N)CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 156.616 | 42.2954 | 1.58822 | 2 | 1 | 19 | 30.95 |
NC1CN2SC(=O)C=C2C1 | NC1Cc2cc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)CCC2 | 156.21 | 40.2584 | -0.2068 | 4 | 1 | 18 | 48.02 |
O=S1(=O)CCC2NC2CO1 | O=S1(=O)CCC2NC2CO1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2NC2CO1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 65.31 |
C=CC1=CC2=NCCN2S1 | C=CC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 152.222 | 44.879 | 1.4322 | 3 | 0 | 18 | 15.6 |
CN(CC=O)CS(N)(=O)=O | CN(CC=O)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 36.6682 | -1.6369 | 4 | 1 | 20 | 80.47 | |
CC1CCN=C1NC(N)=S | CC1CCN=C1NC(N)=S | true | CC(C)CC1CCCC1C | C1=NCCC1 | 157.242 | 46.0041 | 0.2579 | 2 | 2 | 21 | 50.41 |
CC(=C)C1=C(N)C=C(O)S1 | C=C(C)c1sc(O)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 45.1042 | 2.069 | 3 | 2 | 19 | 46.25 |
NCC1=COC(CO)=C1Cl | NCc1coc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 161.588 | 37.5322 | 0.884 | 3 | 2 | 18 | 59.39 |
CC#CC(O)C1=NN=CS1 | CC#CC(O)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 154.194 | 38.3188 | 0.5948 | 4 | 1 | 16 | 46.01 |
O=CCC=CC1=NSC=C1 | O=CCC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CC(=C)C1=C(O)SC(=O)N1 | C=C(C)c1[nH]c(=O)sc1O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.194 | 41.3125 | 1.1751 | 3 | 2 | 17 | 53.09 |
NCC(C#C)C1=NSN=C1 | C#CC(CN)c1cnsn1 | false | CCC(CC)C1CCCC1 | c1cnsn1 | 153.21 | 40.5374 | 0.2136 | 4 | 1 | 17 | 51.8 |
CC1OC(C)S(=O)(=O)C1C | CC1OC(C)S(=O)(=O)C1C | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CCOC1 | 164.226 | 38.3908 | 0.5544 | 3 | 0 | 22 | 43.37 |
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