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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NC(=NS1)C(C)(C)C | Cc1nc(C(C)(C)C)ns1 | false | CC1CCC(C(C)(C)C)C1 | c1ncsn1 | 156.254 | 43.346 | 2.14402 | 3 | 0 | 22 | 25.78 |
CN1C=NC2=C1C(N)=CS2 | Cn1cnc2scc(N)c21 | false | CC1CCC2CCC(C)C12 | c1nc2sccc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
N=C1CC2CC2NC(=S)N1 | N=C1CC2CC2NC(=S)N1 | true | CC1CC(C)CC2CC2C1 | N=C1CC2CC2NC(=S)N1 | 155.226 | 43.1081 | 0.21997 | 2 | 3 | 19 | 47.91 |
COC(C)C1=C(Cl)C=CS1 | COC(C)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 176.668 | 44.753 | 3.1089 | 2 | 0 | 19 | 9.23 |
CC1=CC(N)=CN1C(N)=S | Cc1cc(N)cn1C(N)=S | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 155.226 | 45.7648 | 0.47042 | 3 | 2 | 19 | 56.97 |
C=CC1=NSC(CC=O)=N1 | C=Cc1nsc(CC=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 39.768 | 0.9225 | 4 | 0 | 16 | 42.85 |
C1NC2=CSC=C2CC=C1 | C1=CCc2cscc2NC1 | false | C1CCC2CCCC2CC1 | C1=CCc2cscc2NC1 | 151.234 | 45.6527 | 2.2723 | 2 | 1 | 19 | 12.03 |
CC1C(O)S(=O)(=O)C1CO | CC1C(O)S(=O)(=O)C1CO | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 166.198 | 34.9644 | -1.2698 | 4 | 2 | 20 | 74.6 |
CC(C#C)N(C)C(=S)NN | C#CC(C)N(C)C(=S)NN | false | CCC(C)C(C)C(C)CC | 157.242 | 45.9791 | -0.3119 | 2 | 2 | 21 | 41.29 |
|
NS(=O)(=O)N1CC1CC=C | C=CCC1CN1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CN1 | 162.214 | 38.4152 | -0.5498 | 2 | 1 | 20 | 63.17 |
CC1(C)NNS(=O)(=O)C1=C | C=C1C(C)(C)NNS1(=O)=O | false | CC1C(C)(C)CCC1(C)C | C=C1CNNS1(=O)=O | 162.214 | 38.4102 | -0.2837 | 3 | 2 | 20 | 58.2 |
CC1=CC2=C(NC(=O)O2)S1 | Cc1cc2oc(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2sccc2o1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
O=S1(=O)C=CCCON=C1 | O=S1(=O)C=CCCON=C1 | true | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCON=C1 | 161.182 | 37.1208 | 0.2785 | 4 | 0 | 17 | 55.73 |
CN1SC(=O)C(=C1)C(C)=O | CC(=O)c1cn(C)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 157.194 | 39.5645 | 0.6494 | 4 | 0 | 17 | 39.07 |
OC(C1CC1)C1=NN=CS1 | OC(c1nncs1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nnc(CC2CC2)s1 | 156.21 | 37.5928 | 0.9815 | 4 | 1 | 18 | 46.01 |
CCS(=O)(=O)C(C=O)C=O | CCS(=O)(=O)C(C=O)C=O | true | CCC(CC)C(C)(C)CC | 164.182 | 35.3768 | -0.8125 | 4 | 0 | 18 | 68.28 |
|
CC(C)(CO)OS(C)(=O)=O | CC(C)(CO)OS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 |
|
CCC1CC(C)(C)S1(=O)=O | CCC1CC(C)(C)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 162.254 | 41.6948 | 1.3621 | 2 | 0 | 24 | 34.14 |
CC=CC1=NSC(C=O)=N1 | CC=Cc1nsc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
NC1CC2=CC=CC(Cl)=C12 | NC1Cc2cccc(Cl)c21 | false | CC1CCCC2CC(C)C12 | c1ccc2c(c1)CC2 | 153.612 | 42.0844 | 1.8959 | 1 | 1 | 18 | 26.02 |
CC12NC(C3NC13)S2(=O)=O | CC12NC(C3NC31)S2(=O)=O | false | CC1(C)C2CC1(C)C1CC21 | O=S1(=O)C2NC1C1NC12 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 68.11 |
C1CC2=C3CON=C3SN12 | C1ON=C2SN3CCC3=C12 | false | C1CC2CC3CCC3C2C1 | C1ON=C2SN3CCC3=C12 | 154.194 | 39.327 | 0.9517 | 4 | 0 | 16 | 24.83 |
CCC(NC)C1=NC=NS1 | CCC(NC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 157.242 | 42.0007 | 1.2086 | 4 | 1 | 21 | 37.81 |
CNCC1C2CNC(=S)N12 | CNCC1C2CNC(=S)N12 | true | CCCC1C2CCC(C)C12 | S=C1NCC2CN12 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 27.07 |
NCC1CC1C1=NN=CS1 | NCC1CC1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(C2CC2)s1 | 155.226 | 39.8114 | 0.6003 | 4 | 1 | 19 | 51.8 |
CS(=O)(=O)C1=CC=CC1=O | CS(=O)(=O)C1=CC=CC1=O | true | CC1CCCC1C(C)(C)C | O=C1C=CC=C1 | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
CC1CC(OC=O)S1(=O)=O | CC1CC(OC=O)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
C1NCC(=C1)C1=CN=CS1 | C1=C(c2cncs2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cncs2)CNC1 | 152.222 | 42.9607 | 1.1297 | 3 | 1 | 18 | 24.92 |
CC=CC(=C)NC(=S)NN | C=C(C=CC)NC(=S)NN | false | CCCC(C)CC(C)CC | 157.242 | 47.0108 | 0.414 | 2 | 3 | 21 | 50.08 |
|
COC(=O)C1=CC(C)=CS1 | COC(=O)c1cc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 40.3955 | 1.84312 | 3 | 0 | 18 | 26.3 |
CC1CNC(=S)NC(=O)C1 | CC1CNC(=S)NC(=O)C1 | true | CC1CCC(C)CC(C)C1 | O=C1CCCNC(=S)N1 | 158.226 | 42.5244 | 0.0169 | 2 | 2 | 20 | 41.13 |
CC1NCC2=C(O)SN=C12 | CC1NCc2c1nsc2O | false | CC1CCC2C(C)CCC12 | c1snc2c1CNC2 | 156.21 | 39.0335 | 1.0129 | 4 | 2 | 18 | 45.15 |
CC1(O)C2CC(O2)S1(=O)=O | CC1(O)C2CC(O2)S1(=O)=O | true | CC1(C)C2CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
CC1=NSN2CC(=O)N=C12 | CC1=NSN2CC(=O)N=C12 | true | CC1CC2CCC(C)C2C1 | O=C1CN2SN=CC2=N1 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
NC1=NC2C(O)C1S2(=O)=O | NC1=NC2C(O)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=S1(=O)C2C=NC1C2 | 162.17 | 34.125 | -2.1588 | 5 | 2 | 16 | 92.75 |
CC1C2CC1C1=NSN=C21 | CC1C2CC1c1nsnc12 | false | CC1C2CC1C1CCCC21 | C1C2CC1c1nsnc12 | 152.222 | 39.172 | 1.7587 | 3 | 0 | 18 | 25.78 |
CC1CC(CS(O)(=O)=O)C1 | CC1CC(CS(=O)(=O)O)C1 | false | CC1CC(CC(C)(C)C)C1 | C1CCC1 | 164.226 | 38.3036 | 0.9203 | 2 | 1 | 22 | 54.37 |
O=C(N1CC1)C1=CN=NS1 | O=C(c1cnns1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnns1)N1CC1 | 155.182 | 35.8125 | -0.0061 | 4 | 0 | 15 | 45.86 |
CC1=CC(Cl)=C(Cl)C(N)=N1 | Cc1cc(Cl)c(Cl)c(N)n1 | false | CC1CC(C)C(C)C(C)C1 | c1ccncc1 | 177.034 | 43.4064 | 2.27902 | 2 | 1 | 16 | 38.91 |
CC(=C)COS(=O)(=O)C#C | C#CS(=O)(=O)OCC(=C)C | false | CCC(C)(C)CCC(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 |
|
COCCN(N=C)C(N)=S | C=NN(CCOC)C(N)=S | false | CCCCC(CC)C(C)C | 161.23 | 44.9164 | -0.206 | 3 | 1 | 21 | 50.85 |
|
CC1C2N1C=NOS2(=O)=O | CC1C2N1C=NOS2(=O)=O | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)ON=CN2CC21 | 162.17 | 33.5858 | -0.6801 | 5 | 0 | 16 | 58.74 |
CC1C2NS(=O)(=O)C1C2=O | CC1C2NS(=O)(=O)C1C2=O | true | CC1C2CC(C)(C)C1C2C | O=C1C2CC1S(=O)(=O)N2 | 161.182 | 33.8025 | -1.1246 | 3 | 1 | 17 | 63.24 |
ON1C2CC2C=NNC1=S | ON1C(=S)NN=CC2CC21 | false | CC1CCCC2CC2C1C | S=C1NN=CC2CC2N1 | 157.198 | 39.7462 | -0.06 | 3 | 2 | 17 | 47.86 |
CCC1=CC2=C(N1)SC=C2 | CCc1cc2ccsc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 151.234 | 45.5537 | 2.7918 | 1 | 1 | 19 | 15.79 |
NCCC1=C(CO)SN=N1 | NCCc1nnsc1CO | false | CCCC1CCCC1CC | c1csnn1 | 159.214 | 38.5902 | -0.4684 | 5 | 2 | 19 | 72.03 |
CC1(CC1)N1SC=CC1=O | CC1(n2sccc2=O)CC1 | false | CC1CCCC1C1(C)CC1 | O=c1ccsn1C1CC1 | 155.222 | 41.461 | 1.4188 | 3 | 0 | 19 | 22 |
OCC=CCC1=NSC=N1 | OCC=CCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 156.21 | 39.8388 | 0.6291 | 4 | 1 | 18 | 46.01 |
O=S1(=O)CC2(C1)CC=NN2 | O=S1(=O)CC2(CC=NN2)C1 | false | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CC=NN2)C1 | 160.198 | 37.6295 | -0.8673 | 4 | 1 | 18 | 58.53 |
CC1=C(SC=C1Cl)C1CC1 | Cc1c(Cl)csc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1csc(C2CC2)c1 | 172.68 | 46.041 | 3.58732 | 1 | 0 | 19 | 0 |
C(CC1=NSN=C1)C1CN1 | c1nsnc1CCC1CN1 | false | C1CCC(CCC2CC2)C1 | c1nsnc1CCC1CN1 | 155.226 | 40.0207 | 0.4425 | 4 | 1 | 19 | 47.72 |
CC=CC1=CC(=N)N(C)S1 | CC=Cc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 154.238 | 43.8527 | 1.59917 | 3 | 1 | 20 | 28.78 |
C=CC(=O)CS(=O)(=O)C=C | C=CC(=O)CS(=O)(=O)C=C | true | CCC(C)CC(C)(C)CC | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 |
|
NC1=CC=C(CC2CC2)S1 | Nc1ccc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)c1 | 153.25 | 45.1594 | 2.2828 | 2 | 1 | 21 | 26.02 |
NC1=NC(C=CC#C)=NS1 | C#CC=Cc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 151.194 | 42.1884 | 0.7667 | 4 | 1 | 15 | 51.8 |
CN1SC(C)=C(C#C)C1=O | C#Cc1c(C)sn(C)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 153.206 | 42.232 | 0.73652 | 3 | 0 | 17 | 22 |
CCC(O)C(=C)S(N)(=O)=O | C=C(C(O)CC)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.545 | -0.4405 | 3 | 2 | 21 | 80.39 |
|
CN1CC1(C)S(=O)(=O)C#N | CN1CC1(C)S(=O)(=O)C#N | true | CCC(C)(C)C1(C)CC1C | C1CN1 | 160.198 | 35.5678 | -0.45612 | 4 | 0 | 18 | 60.94 |
NC1=C(Cl)C(C=C)=NN1O | C=Cc1nn(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 159.576 | 38.9249 | 0.999 | 4 | 2 | 16 | 64.07 |
CC(C)OC1=CSC(O)=C1 | CC(C)Oc1csc(O)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.7478 | 2.2409 | 3 | 1 | 20 | 29.46 |
CC1CC=CS(=O)(=O)C1=C | C=C1C(C)CC=CS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCC=CS1(=O)=O | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
C#CC#CCC1=NN=NS1 | C#CC#CCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 149.178 | 38.017 | 0.1122 | 4 | 0 | 13 | 38.67 |
CC1=C(N)C2=NSC=C2O1 | Cc1oc2csnc2c1N | false | CC1CC2CCCC2C1C | c1cc2nscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
O=CC1=CCC2=NSN=C12 | O=CC1=CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nsnc2C1 | 152.178 | 37.654 | 0.6765 | 4 | 0 | 14 | 42.85 |
NC(=S)NC1=CC=CC1=O | NC(=S)NC1=CC=CC1=O | true | CC(C)CC1CCCC1C | O=C1C=CC=C1 | 154.194 | 42.1511 | -0.1576 | 2 | 2 | 16 | 55.12 |
CC(C=C)C1=C(C)SC=C1 | C=CC(C)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.262 | 47.668 | 3.34602 | 1 | 0 | 22 | 0 |
CN1C(CN)C(=C)NC1=S | C=C1NC(=S)N(C)C1CN | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 157.242 | 45.4791 | -0.3527 | 2 | 2 | 21 | 41.29 |
CN1C2C(N)CC2NC1=S | CN1C(=S)NC2CC(N)C21 | false | CC1CC2CC(C)C2C1C | S=C1NC2CCC2N1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.29 |
CC1=C2C=C(O)SC2=NO1 | Cc1onc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2conc2s1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
CCNC1=NSC=C1CN | CCNc1nscc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 44.1691 | 1.0336 | 4 | 2 | 21 | 50.94 |
O=S1(=O)C=C2OCOC2=C1 | O=S1(=O)C=C2OCOC2=C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2OCOC2=C1 | 160.15 | 32.1228 | 0.1019 | 4 | 0 | 14 | 52.6 |
O=NC=C1NS(=O)(=O)C=C1 | O=NC=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 160.154 | 35.0735 | 0.0409 | 4 | 1 | 14 | 75.6 |
CC1=NC(O)=C(CC#N)S1 | Cc1nc(O)c(CC#N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 154.194 | 37.8328 | 1.2232 | 4 | 1 | 16 | 56.91 |
CC1=C2CCON2C(=O)S1 | Cc1sc(=O)n2c1CCO2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1OCC2 | 157.194 | 38.467 | 0.20292 | 4 | 0 | 17 | 31.23 |
C1C=CON2SC=NC2=N1 | C1=CON2SC=NC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CON2SC=NC2=NC1 | 155.182 | 40.449 | 0.7934 | 5 | 0 | 15 | 37.19 |
CN1CCC1C1=CSC=C1 | CN1CCC1c1ccsc1 | false | CC1CCC1C1CCCC1 | c1cc(C2CCN2)cs1 | 153.25 | 44.307 | 2.1247 | 2 | 0 | 21 | 3.24 |
O=S1(=O)CCC(=C1)C1CC1 | O=S1(=O)C=C(C2CC2)CC1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=C(C2CC2)CC1 | 158.222 | 39.2108 | 1.0988 | 2 | 0 | 20 | 34.14 |
CC(=C)CN(O)C(=S)NN | C=C(C)CN(O)C(=S)NN | false | CCC(C)C(C)CC(C)C | 161.23 | 43.2276 | 0.0019 | 3 | 3 | 21 | 61.52 |
|
NC(=S)N1C=CC(Cl)=C1N | NC(=S)n1ccc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 175.644 | 46.0378 | 0.8154 | 3 | 2 | 16 | 56.97 |
CCN1C=C(N)C(Cl)=C1O | CCn1cc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.1932 | 1.4492 | 3 | 2 | 19 | 51.18 |
CC(NC(N)=S)=CCC#C | C#CCC=C(C)NC(N)=S | false | CCCCC(C)CC(C)C | 154.238 | 47.1281 | 0.7467 | 1 | 2 | 20 | 38.05 |
|
N#CC1=CN=C2SC=CN12 | N#Cc1cnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2ccsc2n1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CNC1CS(=O)(=O)OC=C1 | CNC1C=COS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
CC1=CSC2=C1C(=O)CC2 | Cc1csc2c1C(=O)CC2 | false | CC1CCC2CCC(C)C12 | O=C1CCc2sccc21 | 152.218 | 41.7075 | 2.18542 | 2 | 0 | 18 | 17.07 |
CNC1=C(NC)SC(=O)N1 | CNc1[nH]c(=O)sc1NC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.214 | 44.0331 | 0.5198 | 4 | 3 | 19 | 56.92 |
CC=CC1=NC(N)=C(C)S1 | CC=Cc1nc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 154.238 | 45.9714 | 2.06682 | 3 | 1 | 20 | 38.91 |
OC1C(=C)CC2=C1SC=N2 | C=C1Cc2ncsc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2ncsc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CC1CN=CN(C)C(=S)N1 | CC1CN=CN(C)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NC=NCCN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
NC1C2CN2S(=O)(=O)C1=C | C=C1C(N)C2CN2S1(=O)=O | false | CC1C2CC2C(C)(C)C1C | C=C1CC2CN2S1(=O)=O | 160.198 | 36.5292 | -1.145 | 3 | 1 | 18 | 63.17 |
CCNC1=C(C)SC(O)=C1 | CCNc1cc(O)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.8845 | 2.19392 | 3 | 2 | 21 | 32.26 |
OC1=CN(N2CC2)C(=N)S1 | N=c1sc(O)cn1N1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1sccn1N1CC1 | 157.198 | 37.7795 | -0.31373 | 5 | 2 | 17 | 52.02 |
NC=C1CNN=CS1(=O)=O | NC=C1CNN=CS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CNN=CS1(=O)=O | 161.186 | 37.6849 | -1.2522 | 5 | 2 | 17 | 84.55 |
CC(C)CNC1=CSC=C1 | CC(C)CNc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.266 | 47.6467 | 2.816 | 2 | 1 | 23 | 12.03 |
NN(C(N)=S)C(=O)C1CC1 | NC(=S)N(N)C(=O)C1CC1 | false | CC(C)C(C)C(C)C1CC1 | C1CC1 | 159.214 | 40.5428 | -0.6577 | 3 | 2 | 19 | 72.35 |
CCONC1=NSC(C)=C1 | CCONc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 158.226 | 42.0997 | 1.81492 | 4 | 1 | 20 | 34.15 |
CNC1CN=CNS1(=O)=O | CNC1CN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
CN1C(=C)NC(=O)S1(=O)=O | C=C1NC(=O)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1NC(=O)S(=O)(=O)N1 | 162.17 | 34.3545 | -0.5576 | 3 | 1 | 16 | 66.48 |
OC1CC=CC2=NSC=C12 | OC1CC=Cc2nscc21 | false | CC1CCCC2CCCC12 | C1=Cc2nscc2CC1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
CC1=CC(Cl)=C(O1)C1CO1 | Cc1cc(Cl)c(C2CO2)o1 | false | CC1CC(C)C(C2CC2)C1 | c1coc(C2CO2)c1 | 158.584 | 37.148 | 2.31272 | 2 | 0 | 17 | 25.67 |
NN=CCC1=NC(O)=CS1 | NN=CCc1nc(O)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.1622 | 0.3357 | 5 | 2 | 17 | 71.5 |
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