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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OS(=O)(=O)C1CC(=C)CN1 | C=C1CNC(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CCNC1 | 163.198 | 37.0963 | -0.2502 | 3 | 2 | 19 | 66.4 |
NCC1=NC2=C(O1)SN=C2 | NCc1nc2cnsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cnsc2o1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
C1OC2OC1C1=C2SC=C1 | c1cc2c(s1)C1OCC2O1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1OCC2O1 | 154.19 | 36.838 | 1.8482 | 3 | 0 | 16 | 18.46 |
CC1CC(C=O)S(=O)(=O)O1 | CC1CC(C=O)S(=O)(=O)O1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
CC(N)C1=NN=C(S1)C#C | C#Cc1nnc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 153.21 | 40.4464 | 0.5391 | 4 | 1 | 17 | 51.8 |
CC(O)(CS(N)(=O)=O)C=C | C=CC(C)(O)CS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 165.214 | 38.795 | -0.7881 | 3 | 2 | 21 | 80.39 |
|
C=C1C=CC(=O)CS1(=O)=O | C=C1C=CC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | C=C1C=CC(=O)CS1(=O)=O | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
NC1=C(C=C(S1)C=C)C#N | C=Cc1cc(C#N)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
CC1=C(CN)SC=C1CN | Cc1c(CN)csc1CN | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.254 | 44.8388 | 0.97392 | 3 | 2 | 22 | 52.04 |
CC#CS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C#CC | false | CCCC(C)(C)C(C)CC | 154.19 | 40.3428 | 0.5289 | 2 | 0 | 16 | 34.14 |
|
CCCC1N=CNS1(=O)=O | CCCC1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 162.214 | 39.2435 | 0.0739 | 3 | 1 | 20 | 58.53 |
O=C1CS(=O)(=O)NCCN1 | O=C1CS(=O)(=O)NCCN1 | true | CC1CCCCC(C)(C)C1 | O=C1CS(=O)(=O)NCCN1 | 164.186 | 34.7992 | -1.9644 | 3 | 2 | 18 | 75.27 |
CNCC1=C(C)SC(N)=N1 | CNCc1nc(N)sc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 44.0271 | 0.75312 | 4 | 2 | 21 | 50.94 |
NCCC(=C)C1=CN=CS1 | C=C(CCN)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 44.8194 | 1.5051 | 3 | 1 | 20 | 38.91 |
CCC(OC)C1=NSC=N1 | CCC(OC)c1ncsn1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 158.226 | 39.95 | 1.6356 | 4 | 0 | 20 | 35.01 |
NC1=C(CO)SC=C1C=C | C=Cc1csc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 44.7452 | 1.4656 | 3 | 2 | 19 | 46.25 |
CC(C)=CC1=C(Cl)C=NS1 | CC(C)=Cc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 173.668 | 46.449 | 3.2197 | 2 | 0 | 18 | 12.89 |
OC1=C(C=CS1)C#CC=O | O=CC#Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 152.174 | 38.9258 | 1.0041 | 3 | 1 | 14 | 37.3 |
CCC1=NSC(NC=N)=C1 | CCc1cc(NC=N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.226 | 43.8984 | 1.72447 | 3 | 2 | 19 | 48.77 |
CC#CCC1=C(N)N=CS1 | CC#CCc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 152.222 | 43.6804 | 1.2911 | 3 | 1 | 18 | 38.91 |
C=C1COC2C1CS2(=O)=O | C=C1COC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1COC2C1CS2(=O)=O | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 43.37 |
CC1CC(CNC(N)=S)N1 | CC1CC(CNC(N)=S)N1 | true | CC(C)CCC1CC(C)C1 | C1CNC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CCS(=O)(=O)NC=COC | CCS(=O)(=O)NC=COC | true | CCCCCC(C)(C)CC | 165.214 | 38.7455 | 0.0433 | 3 | 1 | 21 | 55.4 |
|
ClC1=COC(C2CN2)=C1Cl | Clc1coc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1coc(C2CN2)c1 | 178.018 | 39.4717 | 2.2307 | 2 | 1 | 15 | 35.08 |
COC(=O)C1CS(=O)(=O)C1 | COC(=O)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.1598 | -0.796 | 4 | 0 | 18 | 60.44 |
CC=C1C(C)NC(=S)N1C | CC=C1C(C)NC(=S)N1C | true | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CCCNC1=NSNC1=O | CCCNc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 159.214 | 41.5154 | 0.6533 | 4 | 2 | 19 | 57.78 |
CC(C)ON1SC=NC1=N | CC(C)On1scnc1=N | false | CC(C)CC1CCCC1C | N=c1ncs[nH]1 | 159.214 | 37.6747 | 0.26107 | 5 | 1 | 19 | 50.9 |
CCNN1C=CSC1=NO | CCNn1ccsc1=NO | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 159.214 | 39.5602 | 0.4029 | 5 | 2 | 19 | 49.55 |
O=S1(=O)OCC2CCC1O2 | O=S1(=O)OCC2CCC1O2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)OCC2CCC1O2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CC1(CS(O)(=O)=O)CCC1 | CC1(CS(=O)(=O)O)CCC1 | false | CC(C)(C)CC1(C)CCC1 | C1CCC1 | 164.226 | 38.3736 | 1.0644 | 2 | 1 | 22 | 54.37 |
CCON1C=C(Cl)C=C1N | CCOn1cc(Cl)cc1N | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 40.9754 | 1.1722 | 3 | 1 | 19 | 40.18 |
CNCC12CC1NC(=S)N2 | CNCC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
CC1CCON(C1)C(N)=S | CC1CCON(C(N)=S)C1 | false | CC1CCCC(C(C)C)C1 | C1CCONC1 | 160.242 | 43.2244 | 0.5034 | 2 | 1 | 22 | 38.49 |
CC1=C(N)SC(=C1)C1CC1 | Cc1cc(C2CC2)sc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)c1 | 153.25 | 45.4434 | 2.51612 | 2 | 1 | 21 | 26.02 |
CON1C=C(C)CS1(=O)=O | CON1C=C(C)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.3918 | 0.097 | 3 | 0 | 19 | 46.61 |
CC(=N)NCS(=O)(=O)C#N | CC(=N)NCS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 161.186 | 35.9362 | -0.57345 | 4 | 2 | 17 | 93.81 |
|
CC1C2OC1C1=C2SC=C1 | CC1C2OC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2O1 | 152.218 | 40.05 | 2.5102 | 2 | 0 | 18 | 9.23 |
OC12CC1CNNS2(=O)=O | O=S1(=O)NNCC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)NNCC2CC21 | 164.186 | 33.115 | -1.8675 | 4 | 3 | 18 | 78.43 |
CC(=C)C1=COC(C)=C1Cl | C=C(C)c1coc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 156.612 | 43.163 | 3.27452 | 1 | 0 | 19 | 13.14 |
O=S1(=O)NCC2=CNN=C12 | O=S1(=O)NCc2c[nH]nc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2c[nH]nc21 | 159.17 | 32.6132 | -0.7984 | 3 | 2 | 15 | 74.85 |
O=S1(=O)OC2=NNCC2=C1 | O=S1(=O)C=C2CNN=C2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CNN=C2O1 | 160.154 | 33.5255 | -0.853 | 5 | 1 | 14 | 67.76 |
O=C1SC=C2COCCN12 | O=c1scc2n1CCOC2 | false | CC1CCC2CCCCC12 | O=c1scc2n1CCOC2 | 157.194 | 38.235 | 0.44 | 4 | 0 | 17 | 31.23 |
CCC1=CSC=C1OC=O | CCc1cscc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.389 | 1.8457 | 3 | 0 | 18 | 26.3 |
O=CNC=CC1=NSC=C1 | O=CNC=Cc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.194 | 40.3477 | 0.8598 | 3 | 1 | 16 | 41.99 |
O=S1(=O)OCC11CCOC1 | O=S1(=O)OCC12CCOC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12CCOC2 | 164.182 | 33.0388 | -0.4945 | 4 | 0 | 18 | 52.6 |
CC1=COC(=N)C(N)=C1Cl | Cc1coc(=N)c(N)c1Cl | false | CC1CCC(C)C(C)C1C | N=c1cccco1 | 158.588 | 38.7221 | 1.30309 | 3 | 2 | 17 | 63.01 |
CS(=O)(=O)N(O)CC1CC1 | CS(=O)(=O)N(O)CC1CC1 | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 165.214 | 36.0603 | 0.0472 | 3 | 1 | 21 | 57.61 |
NCCC1=C(O)SC(N)=C1 | NCCc1cc(N)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
COC1CC1N(C)C(N)=S | COC1CC1N(C)C(N)=S | true | CCC1CC1C(C)C(C)C | C1CC1 | 160.242 | 43.7504 | -0.0509 | 2 | 1 | 22 | 38.49 |
OC1CC1CC1=CN=CS1 | OC1CC1Cc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(CC2CC2)s1 | 155.222 | 39.9318 | 1.0664 | 3 | 1 | 19 | 33.12 |
O=C1NC=CC2=C1C=CS2 | O=c1[nH]ccc2sccc12 | false | CC1CCCC2CCCC12 | O=c1[nH]ccc2sccc12 | 151.19 | 42.4457 | 1.5896 | 2 | 1 | 15 | 32.86 |
CC1N(C=N)C2=CSN=C12 | CC1c2nscc2N1C=N | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 153.21 | 41.7917 | 1.63117 | 3 | 1 | 17 | 39.98 |
CNN1C(CO)CNC1=S | CNN1C(=S)NCC1CO | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 161.23 | 42.3732 | -1.3282 | 3 | 3 | 21 | 47.53 |
C=NOS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)ON=C | false | CCCCC(C)(C)CCC | 157.15 | 36.1628 | -0.4575 | 4 | 0 | 13 | 55.73 |
|
CS(=O)(=O)C(=O)C1CC1O | CS(=O)(=O)C(=O)C1CC1O | true | CC1CC1C(C)C(C)(C)C | C1CC1 | 164.182 | 33.9646 | -1.0616 | 4 | 1 | 18 | 71.44 |
OC1C(C=C)C2=NSN=C12 | C=CC1c2nsnc2C1O | false | CCC1C(C)C2CCCC12 | C1Cc2nsnc21 | 154.194 | 37.8068 | 0.8547 | 4 | 1 | 16 | 46.01 |
NC(=S)NCC#CCCO | NC(=S)NCC#CCCO | true | CCCCCCCC(C)C | 158.226 | 44.2669 | -0.7946 | 2 | 3 | 20 | 58.28 |
|
NC=CS(=O)(=O)CCC=O | NC=CS(=O)(=O)CCC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 |
|
CCC1CC2=CSC=C2C1 | CCC1Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | c1scc2c1CCC2 | 152.262 | 45.508 | 2.8729 | 1 | 0 | 22 | 0 |
CC1(CC1)NC(=S)NN=C | C=NNC(=S)NC1(C)CC1 | false | CCCC(C)CC1(C)CC1 | C1CC1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
N#CC1=CN2N=CSC2=C1 | N#Cc1cc2scnn2c1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2c1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
NC1=C2CCCN2C=C1Cl | Nc1c(Cl)cn2c1CCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCC2 | 156.616 | 42.1754 | 1.6699 | 2 | 1 | 19 | 30.95 |
CC1=NC2=C(CCCO2)S1 | Cc1nc2c(s1)CCCO2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)CCCO2 | 155.222 | 40.667 | 1.77652 | 3 | 0 | 19 | 22.12 |
CNS(=O)(=O)C=CC=NO | CNS(=O)(=O)C=CC=NO | true | CCCCCC(C)(C)CC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 |
|
NC1C2C1(N)COS2(=O)=O | NC1C2C1(N)COS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)OCC2CC21 | 164.186 | 33.5536 | -2.2466 | 5 | 2 | 18 | 95.41 |
CS(=O)(=O)CC(=C)CC=O | C=C(CC=O)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.21 | 39.5318 | 0.1762 | 3 | 0 | 20 | 51.21 |
|
NC1=NSC2=C1C(=C)C=C2 | C=C1C=Cc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sncc21 | 150.206 | 44.5944 | 1.7653 | 3 | 1 | 16 | 38.91 |
CS(=O)(=O)C(C=NO)C#C | C#CC(C=NO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 37.7433 | -0.5072 | 4 | 1 | 17 | 66.73 |
|
O=CCC1=CC(C=O)=NS1 | O=CCc1cc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.178 | 37.2695 | 0.697 | 4 | 0 | 15 | 47.03 |
COC1=CN=CC(N)=C1Cl | COc1cncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 158.588 | 40.2114 | 1.3258 | 3 | 1 | 17 | 48.14 |
C1N=CNC1C1=CN=CS1 | C1=NCC(c2cncs2)N1 | false | C1CCC(C2CCCC2)C1 | C1=NCC(c2cncs2)N1 | 153.21 | 41.3497 | 0.8157 | 4 | 1 | 17 | 37.28 |
C=CC1=CC(OC=O)=NS1 | C=Cc1cc(OC=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
CC1(CO)CCS(=O)(=O)C1 | CC1(CO)CCS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 164.226 | 38.4636 | -0.1965 | 3 | 1 | 22 | 54.37 |
CCOS(=O)(=O)C(=O)C=C | C=CC(=O)S(=O)(=O)OCC | false | CCCC(C)(C)C(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 |
|
CN=C1NCC2=C1N=CS2 | CN=C1NCc2scnc21 | false | CCC1CCC2CCCC12 | N=C1NCc2scnc21 | 153.21 | 41.4147 | 0.6227 | 3 | 1 | 17 | 37.28 |
CC1(NC1S(N)(=O)=O)C#C | C#CC1(C)NC1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 82.1 |
CNS(=O)(=O)NC(C)C#C | C#CC(C)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 162.214 | 39.4102 | -0.9381 | 2 | 2 | 20 | 58.2 |
|
CC12CCCC(N1)S2(=O)=O | CC12CCCC(N1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CCCC1N2 | 161.226 | 38.0995 | 0.2306 | 3 | 1 | 21 | 46.17 |
CN1C(=S)NC(=CN)C1=O | CN1C(=O)C(=CN)NC1=S | false | CCC1CC(C)C(C)C1C | C=C1NC(=S)NC1=O | 157.198 | 40.7741 | -0.867 | 3 | 2 | 17 | 58.36 |
C=C1CCN(C=N)C(=S)N1 | C=C1CCN(C=N)C(=S)N1 | true | CCC1CCC(C)CC1C | C=C1CCNC(=S)N1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
CN=C1N(N)SC=C1C#C | C#Cc1csn(N)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 153.21 | 41.8814 | -0.2248 | 4 | 1 | 17 | 43.31 |
CC(C=O)C(=C)S(C)(=O)=O | C=C(C(C)C=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 39.2118 | 0.3797 | 3 | 0 | 20 | 51.21 |
|
CC(O)C1=C(N)SC(N)=C1 | CC(O)c1cc(N)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.226 | 43.7776 | 0.9658 | 4 | 3 | 20 | 72.27 |
CC1(C)CC(=O)NS1(=O)=O | CC1(C)CC(=O)NS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=C1CCS(=O)(=O)N1 | 163.198 | 35.7585 | -0.3853 | 3 | 1 | 19 | 63.24 |
CC1=CC=C(CNC=O)S1 | Cc1ccc(CNC=O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 41.9597 | 1.30252 | 2 | 1 | 19 | 29.1 |
CC(C(N)=N)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 162.214 | 40.4929 | -0.13083 | 3 | 2 | 20 | 84.01 |
|
CN(C1CC1CO)C(N)=S | CN(C(N)=S)C1CC1CO | false | CCC1CC1C(C)C(C)C | C1CC1 | 160.242 | 43.5292 | -0.4574 | 2 | 2 | 22 | 49.49 |
OS(=O)(=O)CC1=NNCC1 | O=S(=O)(O)CC1=NNCC1 | false | CC(C)(C)CC1CCCC1 | C1=NNCC1 | 164.186 | 36.4703 | -0.7765 | 4 | 2 | 18 | 78.76 |
NC1=CC=C(S1)C(=C)C#C | C#CC(=C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 149.218 | 46.5984 | 1.9767 | 2 | 1 | 17 | 26.02 |
OCC1=CC2=CSC=C2O1 | OCc1cc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1cc2cscc2o1 | 154.19 | 40.0138 | 1.9866 | 3 | 1 | 16 | 33.37 |
OC1C2CC1C1=C2SN=N1 | OC1C2CC1c1snnc12 | false | CC1C2CC1C1CCCC21 | C1C2CC1c1snnc12 | 154.194 | 36.0148 | 0.4835 | 4 | 1 | 16 | 46.01 |
CNS(=O)(=O)CC=CCN | CNS(=O)(=O)CC=CCN | true | CCCCCC(C)(C)CC | 164.23 | 41.0409 | -0.9495 | 3 | 2 | 22 | 72.19 |
|
CC1=NCCS(=O)(=O)ON1 | CC1=NCCS(=O)(=O)ON1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCN=CNO1 | 164.186 | 35.9835 | -0.7306 | 5 | 1 | 18 | 67.76 |
CC1NC1C1=CSC(C)=N1 | Cc1nc(C2NC2C)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)cs1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
CC1=NC2=C(CC(=O)N2)S1 | Cc1nc2c(s1)CC(=O)N2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2scnc2N1 | 154.194 | 39.1847 | 0.94612 | 3 | 1 | 16 | 41.99 |
CC1=CSN=C1OCCO | Cc1csnc1OCCO | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
CCNN1SC(=O)N=C1C | CCNn1sc(=O)nc1C | false | CCCC1CC(C)CC1C | O=c1nc[nH]s1 | 159.214 | 41.0127 | 0.17662 | 5 | 1 | 19 | 46.92 |
ON=CNCC1=CSC=N1 | ON=CNCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.198 | 39.2322 | 0.6502 | 4 | 2 | 17 | 57.51 |
CC12OCC1C=CS2(=O)=O | CC12OCC1C=CS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)C=CC2COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
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