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=C(C)N(C=N1)C(N)=S | Cc1ncn(C(N)=S)c1C | false | CC(C)C1CCC(C)C1C | c1c[nH]cn1 | 155.226 | 43.8844 | 0.59164 | 3 | 1 | 19 | 43.84 |
O=CN1C=CC2=C1N=CS2 | O=Cn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
CN(C)N=CS(=O)(=O)C#C | C#CS(=O)(=O)C=NN(C)C | false | CCC(C)(C)CCC(C)C | 160.198 | 39.9318 | -0.5032 | 4 | 0 | 18 | 49.74 |
|
CN1CC(CC=C)NC1=S | C=CCC1CN(C)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
NC(N)=CS(=O)(=O)CC#C | C#CCS(=O)(=O)C=C(N)N | false | CCCC(C)(C)CC(C)C | 160.198 | 39.0776 | -1.2493 | 4 | 2 | 18 | 86.18 |
|
N#CCC=CC1=CC=CS1 | N#CCC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
O=C1SNC(NCC#C)=N1 | C#CCNc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 155.182 | 40.0574 | -0.1235 | 4 | 2 | 15 | 57.78 |
CC(O)C(=N)NS(C)(=O)=O | CC(O)C(=N)NS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 37.387 | -1.10633 | 4 | 3 | 20 | 90.25 |
|
C#CCCCC1=NN=CS1 | C#CCCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
CCC1=CC(N)=CC(Cl)=C1 | CCc1cc(N)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 155.628 | 45.2424 | 2.4846 | 1 | 1 | 20 | 26.02 |
CNC1=CSC(=N)N1OC | CNc1csc(=N)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 40.2144 | 0.12917 | 5 | 2 | 19 | 50.04 |
NC1=C(Cl)C(Cl)=C(O1)C=C | C=Cc1oc(N)c(Cl)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 178.018 | 43.2314 | 2.8116 | 2 | 1 | 15 | 39.16 |
C=C1CCCNNS1(=O)=O | C=C1CCCNNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CCCNNS1(=O)=O | 162.214 | 38.4322 | -0.2821 | 3 | 2 | 20 | 58.2 |
COCCC1=NC(=N)SN1 | COCCc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 37.8994 | 0.13957 | 4 | 2 | 19 | 61.76 |
OC1C2CCC1(O)S2(=O)=O | O=S1(=O)C2CCC1(O)C2O | false | CC1C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 164.182 | 32.8984 | -1.3733 | 4 | 2 | 18 | 74.6 |
CC1CCC=CS(=O)(=O)O1 | CC1CCC=CS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
CN1CC(C1)C1=NSN=C1 | CN1CC(c2cnsn2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsnc1C1CNC1 | 155.226 | 40.147 | 0.5671 | 4 | 0 | 19 | 29.02 |
CC12OC1C(O)CS2(=O)=O | CC12OC1C(O)CS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)CCC2OC21 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 66.9 |
CC1(O)CC1CS(O)(=O)=O | CC1(O)CC1CS(=O)(=O)O | false | CC(C)(C)CC1CC1(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
OS(=O)(=O)C12CN1CCC2 | O=S(=O)(O)C12CCCN1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CN2C1 | 163.198 | 35.0866 | -0.3201 | 3 | 1 | 19 | 57.38 |
NC1CC2=NC=C(Cl)C=C12 | NC1Cc2ncc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | c1cnc2c(c1)CC2 | 154.6 | 39.8794 | 1.2909 | 2 | 1 | 17 | 38.91 |
COC1=CSC2=NN=CN12 | COc1csc2nncn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 155.182 | 37.416 | 0.7994 | 5 | 0 | 15 | 39.42 |
C=C1CCOC2=CSN=C12 | C=C1CCOc2csnc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2csnc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CC1=C2N(SC=C2N)N=C1 | Cc1cnn2scc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsn2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
NCCC1(CC1)NC(N)=S | NCCC1(NC(N)=S)CC1 | false | CCCC1(CC(C)C)CC1 | C1CC1 | 159.258 | 45.5575 | -0.299 | 2 | 3 | 23 | 64.07 |
C=CN=CNS(=O)(=O)C#C | C#CS(=O)(=O)NC=NC=C | false | CCCCCC(C)(C)CC | 158.182 | 39.5775 | -0.3317 | 3 | 1 | 16 | 58.53 |
|
OC1CNS(=O)(=O)C=CC1 | O=S1(=O)C=CCC(O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 163.198 | 36.6863 | -0.8159 | 3 | 2 | 19 | 66.4 |
CC1CCOC2=C1C=NS2 | CC1CCOc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCCO2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
N=C1SN=C2C(CN12)C#C | C#CC1Cn2c1nsc2=N | false | CCC1CC2C(C)CCC12 | N=c1snc2n1CC2 | 151.194 | 37.5327 | 0.15447 | 4 | 1 | 15 | 41.67 |
CC1CCC(C)S(=O)(=O)O1 | CC1CCC(C)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCO1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
CC(N)C1=C(Cl)C=C(N)O1 | CC(N)c1oc(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 160.604 | 40.7328 | 1.5349 | 3 | 2 | 19 | 65.18 |
CN(NCC#N)S(C)(=O)=O | CN(NCC#N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.202 | 36.2225 | -1.09402 | 4 | 1 | 19 | 73.2 |
|
CC(O)S(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)C(C)O | false | CCC(C)C(C)(C)C(C)C | 160.194 | 38.5736 | -0.1136 | 3 | 1 | 18 | 54.37 |
|
CC=C(C)C1=CSC=C1C | CC=C(C)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
O=S1(=O)C=CNCC11CO1 | O=S1(=O)C=CNCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=CNCC12CO2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 58.7 |
NC1=C(C=C)N=C(S1)C#N | C=Cc1nc(C#N)sc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 151.194 | 41.3324 | 1.23998 | 4 | 1 | 15 | 62.7 |
CC1C2CS(=O)(=O)NOC12 | CC1C2CS(=O)(=O)NOC12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)CC2CC2ON1 | 163.198 | 34.4495 | -0.5145 | 3 | 1 | 19 | 55.4 |
ClC1=CN=C2N=CNC2=C1 | Clc1cnc2nc[nH]c2c1 | false | CC1CCC2CCCC2C1 | c1cnc2nc[nH]c2c1 | 153.572 | 38.8987 | 1.6113 | 2 | 1 | 14 | 41.57 |
O=S1(=O)CC(C1)C1CCN1 | O=S1(=O)CC(C2CCN2)C1 | false | CC1(C)CC(C2CCC2)C1 | O=S1(=O)CC(C2CCN2)C1 | 161.226 | 38.5515 | -0.6071 | 3 | 1 | 21 | 46.17 |
CC(N)C1(CN1)S(O)(=O)=O | CC(N)C1(S(=O)(=O)O)CN1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CN1 | 166.202 | 35.9317 | -1.4791 | 4 | 3 | 20 | 102.33 |
NS(=O)(=O)C=NN=CC=C | C=CC=NN=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 161.186 | 40.2882 | -0.525 | 4 | 1 | 17 | 84.88 |
|
CC1(N)C(O)C2=NSC=C12 | CC1(N)c2csnc2C1O | false | CC1C2CCCC2C1(C)C | c1snc2c1CC2 | 156.21 | 38.6132 | 0.364 | 4 | 2 | 18 | 59.14 |
CNC1=CN=C(S1)C(C)C | CNc1cnc(C(C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.254 | 45.7497 | 2.3082 | 3 | 1 | 22 | 24.92 |
O=S1(=O)COC(=NN1)C#C | C#CC1=NNS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)COC=NN1 | 160.154 | 34.2755 | -1.1598 | 4 | 1 | 14 | 67.76 |
CC1CN2SNC(=O)C2=N1 | CC1CN2SNC(=O)C2=N1 | true | CC1CC2CCC(C)C2C1 | O=C1NSN2CCN=C12 | 157.198 | 39.3367 | -0.218 | 4 | 1 | 17 | 44.7 |
CON(C)C(=S)N(C)N=C | C=NN(C)C(=S)N(C)OC | false | CCC(C)C(C)C(C)CC | 161.23 | 44.682 | 0.3119 | 3 | 0 | 21 | 28.07 |
|
CCC1=C(N=NS1)C1CO1 | CCc1snnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1snnc1C1CO1 | 156.21 | 37.98 | 1.1718 | 4 | 0 | 18 | 38.31 |
CC(=N)NN1C=CC(Cl)=C1 | CC(=N)Nn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.2034 | 1.68217 | 2 | 2 | 18 | 40.81 |
NC(=S)N1CCCCCC1 | NC(=S)N1CCCCCC1 | true | CC(C)C1CCCCCC1 | C1CCCNCC1 | 158.27 | 46.8264 | 1.106 | 1 | 1 | 24 | 29.26 |
CC(=C)N(C=N)S(N)(=O)=O | C=C(C)N(C=N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 38.5439 | -0.36743 | 3 | 2 | 19 | 87.25 |
|
NC1=C(Cl)C=CC=CC1=O | Nc1c(Cl)ccccc1=O | false | CC1CCCCC(C)C1C | O=c1cccccc1 | 155.584 | 42.1344 | 1.2824 | 2 | 1 | 16 | 43.09 |
CC1=NSC=C1OC=NN | Cc1nscc1OC=NN | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 40.1584 | 0.73232 | 5 | 1 | 17 | 60.5 |
O=C1SNC2=C1N=CC=N2 | O=c1s[nH]c2nccnc12 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2nccnc12 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
CC(N1CC1)S(=O)(=O)C=O | CC(N1CC1)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 163.198 | 36.7053 | -0.747 | 4 | 0 | 19 | 54.22 |
CCC1=C(N)C(C)=C(C)S1 | CCc1sc(C)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 155.266 | 47.5834 | 2.50954 | 2 | 1 | 23 | 26.02 |
CC1CNC2=C(C1)SN=N2 | CC1CNc2nnsc2C1 | false | CC1CCC2CCCC2C1 | C1CNc2nnsc2C1 | 155.226 | 41.2667 | 1.1422 | 4 | 1 | 19 | 37.81 |
CC(N)S(=O)(=O)OC1CC1 | CC(N)S(=O)(=O)OC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.6762 | -0.2001 | 4 | 1 | 21 | 69.39 |
C=CS(=O)(=O)C1=NC=CO1 | C=CS(=O)(=O)c1ncco1 | false | CCC(C)(C)C1CCCC1 | c1cocn1 | 159.166 | 33.8858 | 0.5918 | 4 | 0 | 15 | 60.17 |
CCC1N(CS1(=O)=O)C=O | CCC1N(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 163.198 | 35.7688 | -0.4332 | 3 | 0 | 19 | 54.45 |
CCS(=O)(=O)CC1CNC1 | CCS(=O)(=O)CC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 163.242 | 40.6875 | -0.3595 | 3 | 1 | 23 | 46.17 |
CNC1CC(C)OS1(=O)=O | CNC1CC(C)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.9315 | -0.3295 | 4 | 1 | 21 | 55.4 |
O=S1(=O)C=CN2CCN=C12 | O=S1(=O)C=CN2CCN=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CN2CCN=C21 | 158.182 | 37.0678 | -0.4424 | 4 | 0 | 16 | 49.74 |
CCOCC1=CNSC1=O | CCOCc1c[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 159.21 | 40.2697 | 0.9729 | 3 | 1 | 19 | 42.09 |
CC#CC1=COC(S1)=NO | CC#Cc1coc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 155.178 | 36.4865 | 1.0024 | 4 | 1 | 15 | 45.73 |
NC1C=CCC2=C1N=CS2 | NC1C=CCc2scnc21 | false | CC1CCCC2CCCC12 | C1=CCc2scnc2C1 | 152.222 | 41.8864 | 1.2552 | 3 | 1 | 18 | 38.91 |
OC(C#C)S(=O)(=O)CC=C | C#CC(O)S(=O)(=O)CC=C | false | CCCC(C)(C)C(C)CC | 160.194 | 38.8236 | -0.4612 | 3 | 1 | 18 | 54.37 |
|
CN(C=N)S(=O)(=O)C1CO1 | CN(C=N)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 164.186 | 35.2065 | -0.78863 | 4 | 1 | 18 | 73.76 |
CS(=O)(=O)NCCC(N)=N | CS(=O)(=O)NCCC(=N)N | false | CC(C)CCCC(C)(C)C | 165.218 | 39.3776 | -1.13833 | 3 | 3 | 21 | 96.04 |
|
C=CC1=CCC2=C1SN=N2 | C=CC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 150.206 | 41.787 | 1.6636 | 3 | 0 | 16 | 25.78 |
CC12CNCC1OS2(=O)=O | CC12CNCC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2CNCC21 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CCC1=C(O)C(Cl)=C(N)O1 | CCc1oc(N)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 39.1732 | 1.7832 | 3 | 2 | 18 | 59.39 |
C=CC1=C2C=CSC2=CN1 | C=Cc1[nH]cc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2c[nH]cc2s1 | 149.218 | 46.2667 | 2.8724 | 1 | 1 | 17 | 15.79 |
CC=CCC1=CC(=N)SN1 | CC=CCc1cc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 154.238 | 43.0424 | 1.67427 | 2 | 2 | 20 | 39.64 |
CC(C)=CNS(=O)(=O)C#N | CC(C)=CNS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 160.198 | 37.0995 | 0.31058 | 3 | 1 | 18 | 69.96 |
|
CC1(N)C=CC2=C1N=CS2 | CC1(N)C=Cc2scnc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2scnc2C1 | 152.222 | 42.6874 | 1.3438 | 3 | 1 | 18 | 38.91 |
CCS(=O)(=O)C1(C)CC1O | CCS(=O)(=O)C1(C)CC1O | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
NN=C1CC(=C)OS1(=O)=O | C=C1CC(=NN)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | C=C1CC(=N)S(=O)(=O)O1 | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
CN=C1NN=C(S1)C(C)=C | C=C(C)c1n[nH]c(=NC)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ncs1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
CNCC1=NSN=C1OC | CNCc1nsnc1OC | false | CCCC1CCCC1CC | c1cnsn1 | 159.214 | 39.2247 | 0.2661 | 5 | 1 | 19 | 47.04 |
NC1=C2CN(C=O)C2=NS1 | Nc1snc2c1CN2C=O | false | CCC1CC2C(C)CCC12 | c1snc2c1CN2 | 155.182 | 38.7734 | 0.2017 | 4 | 1 | 15 | 59.22 |
CCOCC1=NSC(N)=N1 | CCOCc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 159.214 | 39.6514 | 0.6568 | 5 | 1 | 19 | 61.03 |
CC1=C(O)C(OC=C)=CS1 | C=COc1csc(C)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.206 | 41.5458 | 2.28442 | 3 | 1 | 18 | 29.46 |
NC1=CC(=CS1)C1CCC1 | Nc1cc(C2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCC2)cs1 | 153.25 | 45.3234 | 2.5978 | 2 | 1 | 21 | 26.02 |
NNC(=S)NC1(CC1)C=C | C=CC1(NC(=S)NN)CC1 | false | CCC(C)CC1(CC)CC1 | C1CC1 | 157.242 | 45.2188 | 0.0428 | 2 | 3 | 21 | 50.08 |
CCOC1=C(C)C=C(N)S1 | CCOc1sc(N)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.6374 | 2.03742 | 3 | 1 | 21 | 35.25 |
CCCS(=O)(=O)OC(C)=C | C=C(C)OS(=O)(=O)CCC | false | CCCC(C)(C)CC(C)C | 164.226 | 39.9768 | 1.2764 | 3 | 0 | 22 | 43.37 |
|
CC1=C(C#N)C(C)=C(O)S1 | Cc1sc(O)c(C)c1C#N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 153.206 | 40.1728 | 1.94222 | 3 | 1 | 17 | 44.02 |
CC(=C)C1=CC=C(S1)C#N | C=C(C)c1ccc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 149.218 | 43.742 | 2.65288 | 2 | 0 | 17 | 23.79 |
NC(=S)NN1C=CC(Cl)=C1 | NC(=S)Nn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 175.644 | 45.5881 | 0.9286 | 2 | 2 | 16 | 42.98 |
C=C1OC=CC2=C1C=NS2 | C=C1OC=Cc2sncc21 | false | CC1CCCC2CCCC12 | C=C1OC=Cc2sncc21 | 151.19 | 41.267 | 2.1147 | 3 | 0 | 15 | 22.12 |
NC1=C(OC2CC2)C=CS1 | Nc1sccc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(OC2CC2)cs1 | 155.222 | 42.3814 | 1.8715 | 3 | 1 | 19 | 35.25 |
COCC=CC1=CC=CS1 | COCC=Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 45.229 | 2.4077 | 2 | 0 | 20 | 9.23 |
N=C1COC=CS(=O)(=O)N1 | N=C1COC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | N=C1COC=CS(=O)(=O)N1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
C=C1C(=N)NC(=O)S1(=O)=O | C=C1C(=N)NC(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | C=C1C(=N)NC(=O)S1(=O)=O | 160.154 | 34.3182 | -0.38463 | 4 | 2 | 14 | 87.09 |
CC(C)NC1=NSNC1=O | CC(C)Nc1ns[nH]c1=O | false | CC(C)CC1CCCC1C | O=c1cns[nH]1 | 159.214 | 41.4934 | 0.6517 | 4 | 2 | 19 | 57.78 |
CC1CCC(=O)NC(=S)N1 | CC1CCC(=O)NC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CCCNC(=S)N1 | 158.226 | 42.5724 | 0.1594 | 2 | 2 | 20 | 41.13 |
CCCC1=C(O)SC(C)=C1 | CCCc1cc(C)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CN(C)CS(=O)(=O)CC=O | CN(C)CS(=O)(=O)CC=O | true | CCCC(C)(C)CC(C)C | 165.214 | 38.4048 | -0.8808 | 4 | 0 | 21 | 54.45 |
|
CNC1=CC(=NO)N(C)S1 | CNc1cc(=NO)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 40.1862 | 0.4182 | 5 | 2 | 19 | 49.55 |
C=C(CC=O)C1=NSC=N1 | C=C(CC=O)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
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