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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)C(=O)C(=C)C#N | C=C(C#N)C(=O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 |
|
C1NC1C=CC1=CC=CS1 | C(=CC1CN1)c1cccs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CN1)c1cccs1 | 151.234 | 45.1437 | 1.7331 | 2 | 1 | 19 | 21.94 |
CC1=CC(Cl)=C2N=CSN12 | Cc1cc(Cl)c2ncsn12 | false | CC1CC(C)C2CCCC12 | c1cc2ncsn2c1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
CC=C1CC=CNC(=S)N1 | CC=C1CC=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | C=C1CC=CNC(=S)N1 | 154.238 | 46.3834 | 1.2717 | 1 | 2 | 20 | 24.06 |
NN1C(=O)SC=C1[N+]([O-])=O | Nn1c([N+](=O)[O-])csc1=O | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 161.142 | 35.3838 | -0.4682 | 6 | 1 | 13 | 91.16 |
C1OCC(O1)C1=NSC=C1 | c1cc(C2COCO2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2COCO2)ns1 | 157.194 | 36.759 | 1.1885 | 4 | 0 | 17 | 31.35 |
CON1N=CC2=C1C=NS2 | COn1ncc2sncc21 | false | CCC1CCC2CCCC12 | c1nsc2cn[nH]c12 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
CN1N=CC=CNS1(=O)=O | CN1N=CC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NC=CC=NN1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
CNC1=NSC=C1CC=O | CNc1nscc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
CC=C(C)C1=COC=C1Cl | CC=C(C)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 156.612 | 43.043 | 3.3562 | 1 | 0 | 19 | 13.14 |
CN1C=CC(C)=C(Cl)C1=O | Cc1ccn(C)c(=O)c1Cl | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
CN(C(C)=N)C(=S)N1CC1 | CC(=N)N(C)C(=S)N1CC1 | false | CC(C)C(C)C(C)C1CC1 | C1CN1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.1 |
OCC1OC2CC1S2(=O)=O | O=S1(=O)C2CC1C(CO)O2 | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2COC1C2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
ON1C(=S)NN=CC11CC1 | ON1C(=S)NN=CC12CC2 | false | CC1CCCC2(CC2)C1C | S=C1NN=CC2(CC2)N1 | 157.198 | 39.8162 | 0.0841 | 3 | 2 | 17 | 47.86 |
CC1=C(SN=C1)C(C)(C)C | Cc1cnsc1C(C)(C)C | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 155.266 | 45.551 | 2.74902 | 2 | 0 | 23 | 12.89 |
NC1=CN=C(S1)C=CC=O | Nc1cnc(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
CC1=CC2CC(C1)S2(=O)=O | CC1=CC2CC(C1)S2(=O)=O | true | CC1CC2CC(C1)C2(C)C | O=S1(=O)C2C=CCC1C2 | 158.222 | 39.4868 | 0.8921 | 2 | 0 | 20 | 34.14 |
CNCCNS(=O)(=O)C=O | CNCCNS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 166.202 | 37.5997 | -1.6846 | 4 | 2 | 20 | 75.27 |
|
CC(=C)C(=O)S(=O)(=O)C=O | C=C(C)C(=O)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C(C)C | 162.166 | 35.4913 | -0.3059 | 4 | 0 | 16 | 68.28 |
|
CCNC(=S)N(C)C(C)=N | CCNC(=S)N(C)C(C)=N | true | CCCC(C)C(C)C(C)C | 159.258 | 47.4384 | 0.80977 | 2 | 2 | 23 | 39.12 |
|
CC1=C(CC#N)NSC1=O | Cc1c(CC#N)[nH]sc1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 154.194 | 38.9937 | 0.8109 | 3 | 1 | 16 | 56.65 |
CC1=NN2C(O)=CSC2=N1 | Cc1nc2scc(O)n2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2sccn2n1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
O=CN1C=C2SC=NC2=C1 | O=Cn1cc2ncsc2c1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]cc2s1 | 152.178 | 39.7585 | 1.1361 | 4 | 0 | 14 | 34.89 |
CC1=NC=C(S1)C1COC1 | Cc1ncc(C2COC2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(C2COC2)s1 | 155.222 | 40.411 | 1.56532 | 3 | 0 | 19 | 22.12 |
NC1CC1NS(=O)(=O)CO | NC1CC1NS(=O)(=O)CO | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
C=CN1C(=N)C2CN2C1=S | C=CN1C(=N)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | N=C1NC(=S)N2CC12 | 153.21 | 42.8547 | 0.39187 | 2 | 1 | 17 | 30.1 |
CC(C=O)C1=NN=C(C)S1 | Cc1nnc(C(C)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 156.21 | 39.125 | 1.14892 | 4 | 0 | 18 | 42.85 |
CC1=CSC2=NCC(=O)N12 | CC1=CSC2=NCC(=O)N12 | true | CC1CCC2CCC(C)C12 | O=C1CN=C2SC=CN12 | 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
CCOC1=C(CN)C=CS1 | CCOc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.3794 | 1.6055 | 3 | 1 | 21 | 35.25 |
O=C1SC=C2CC(C#N)N12 | N#CC1Cc2csc(=O)n21 | false | CCC1CC2CCC(C)C12 | O=c1scc2n1CC2 | 152.178 | 36.933 | 0.53058 | 4 | 0 | 14 | 45.79 |
CC1CC(=C)C2=C1N=NS2 | C=C1CC(C)c2nnsc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2nnsc21 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
CC(=O)NC(=S)NCCN | CC(=O)NC(=S)NCCN | true | CCCCC(C)CC(C)C | 161.23 | 43.4718 | -1.0443 | 3 | 3 | 21 | 67.15 |
|
CC1=C(CCO)SC(=O)N1 | Cc1[nH]c(=O)sc1CCO | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.4665 | 0.27962 | 3 | 2 | 19 | 53.09 |
CC1(CN)CCS(=O)(=O)O1 | CC1(CN)CCS(=O)(=O)O1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
CCS(=O)(=O)C(C=O)=CN | CCS(=O)(=O)C(C=O)=CN | true | CCC(CC)C(C)(C)CC | 163.198 | 37.7952 | -0.5799 | 4 | 1 | 19 | 77.23 |
|
O=CC1=CC=C2N=CSN12 | O=Cc1ccc2ncsn12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2c1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
CC1C(CS1(=O)=O)C(C)=O | CC(=O)C1CS(=O)(=O)C1C | false | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
CN(NCC(C)=C)C(N)=S | C=C(C)CNN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 159.258 | 47.3651 | 0.2425 | 2 | 2 | 23 | 41.29 |
|
CC12CC1C1=NSC=C1C2 | CC12Cc3csnc3C1C2 | false | CC12CC3CCCC3C1C2 | c1snc2c1CC1CC21 | 151.234 | 41.283 | 2.1928 | 2 | 0 | 19 | 12.89 |
COS(=O)(=O)C(CO)C=C | C=CC(CO)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 166.198 | 36.9996 | -0.4905 | 4 | 1 | 20 | 63.6 |
|
N=C1NCC(C=O)S1(=O)=O | N=C1NCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1NCCS1(=O)=O | 162.17 | 34.5012 | -1.49333 | 4 | 2 | 16 | 87.09 |
OS(=O)(=O)C(=C)C#CC#C | C#CC#CC(=C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 156.162 | 37.2976 | 0.0245 | 2 | 1 | 14 | 54.37 |
|
C=NN1SN=C(C#C)C1=O | C#Cc1nsn(N=C)c1=O | false | CCC1CCC(CC)C1C | O=c1cns[nH]1 | 153.166 | 39.256 | -0.2502 | 5 | 0 | 13 | 47.25 |
C=CC1=CN(N=C)C(=O)S1 | C=Cc1cn(N=C)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 154.194 | 43.617 | 1.0165 | 4 | 0 | 16 | 34.36 |
O=CCCOC1=CSC=C1 | O=CCCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.206 | 40.495 | 1.7159 | 3 | 0 | 18 | 26.3 |
COC1=NC=C(S1)C1CC1 | COc1ncc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(C2CC2)s1 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
CN=CNN1SC(=O)C=C1 | CN=CNn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 42.3557 | 0.1114 | 4 | 1 | 17 | 46.39 |
C1CC2=C(SC=C2)C2OC12 | c1cc2c(s1)C1OC1CC2 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)C1OC1CC2 | 152.218 | 40.254 | 2.1342 | 2 | 0 | 18 | 12.53 |
NC1=NC(=CS1)C(O)C=C | C=CC(O)c1csc(N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.6832 | 0.9447 | 4 | 2 | 18 | 59.14 |
NC(=O)CN1C=CC(Cl)=C1 | NC(=O)Cn1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 158.588 | 38.6364 | 0.6268 | 2 | 1 | 17 | 48.02 |
COS(=O)(=O)C1CN(C)C1 | COS(=O)(=O)C1CN(C)C1 | true | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.61 |
CC1=NC(OC=C)=C(N)S1 | C=COc1nc(C)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 156.21 | 42.0884 | 1.55602 | 4 | 1 | 18 | 48.14 |
ON1C2CC2(NC1=S)C#C | C#CC12CC1N(O)C(=S)N2 | false | CCC12CC(C)C(C)C1C2 | S=C1NC2CC2N1 | 154.194 | 39.3282 | -0.29 | 2 | 2 | 16 | 35.5 |
CC1CN(C)CCS1(=O)=O | CC1CN(C)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCNCC1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.38 |
CC(OS(C)(=O)=O)=CC=C | C=CC=C(C)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
NC(=S)N1CC2NCC2O1 | NC(=S)N1CC2NCC2O1 | true | CC(C)C1CC2CCC2C1 | C1NOC2CNC12 | 159.214 | 40.1551 | -1.1824 | 3 | 2 | 19 | 50.52 |
CC(O)CC1=C(N)N=NS1 | CC(O)Cc1snnc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 39.7062 | 0.0436 | 5 | 2 | 19 | 72.03 |
CN1CC(=O)CCS1(=O)=O | CN1CC(=O)CCS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCS(=O)(=O)NC1 | 163.198 | 36.0408 | -0.7792 | 3 | 0 | 19 | 54.45 |
NC1=C(SC=N1)C#CC#C | C#CC#Cc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 148.19 | 42.2374 | 0.71 | 3 | 1 | 14 | 38.91 |
C=CC1=CN(C=O)C(=N)S1 | C=Cc1cn(C=O)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 154.194 | 40.4032 | 0.71037 | 4 | 1 | 16 | 45.85 |
O=S1(=O)CC2=CCCC2=C1 | O=S1(=O)C=C2CCC=C2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2CCC=C2C1 | 156.206 | 39.1868 | 1.0189 | 2 | 0 | 18 | 34.14 |
CC1CN2SC(=O)N=C2C1 | CC1Cc2nc(=O)sn2C1 | false | CC1CC2CC(C)CC2C1 | O=c1nc2n(s1)CCC2 | 156.21 | 39.242 | 0.497 | 4 | 0 | 18 | 34.89 |
NCCC1CONS1(=O)=O | NCCC1CONS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
C=C(C#N)C1NCS1(=O)=O | C=C(C#N)C1NCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 158.182 | 35.4635 | -0.63222 | 4 | 1 | 16 | 69.96 |
CC1=CC=C(S1)C(=C)CO | C=C(CO)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 45.1758 | 2.06202 | 2 | 1 | 20 | 20.23 |
CCC1=CSN(C)C1=NO | CCc1csn(C)c1=NO | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 158.226 | 40.0175 | 0.9389 | 4 | 1 | 20 | 37.52 |
CN1C2CC2C(=C)S1(=O)=O | C=C1C2CC2N(C)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2CC2NS1(=O)=O | 159.21 | 37.7178 | 0.1638 | 2 | 0 | 19 | 37.38 |
CC(=C)C1=CS(=O)(=O)CC1 | C=C(C)C1=CS(=O)(=O)CC1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC1=C(O)C(Cl)=C2CCN12 | Nc1c(O)c(Cl)c2n1CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 158.588 | 39.2232 | 0.9854 | 3 | 2 | 17 | 51.18 |
CC1(C)NCC2=C1N=NS2 | CC1(C)NCc2snnc21 | false | CC1(C)CCC2CCCC21 | C1NCc2snnc21 | 155.226 | 39.7747 | 0.8764 | 4 | 1 | 19 | 37.81 |
CCNN1C=C(N)C(Cl)=C1 | CCNn1cc(N)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 159.62 | 43.7561 | 1.2871 | 3 | 2 | 20 | 42.98 |
CN1CCCC2=CSN=C12 | CN1CCCc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCN2 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 16.13 |
N#CCC#CC1=NN=NS1 | N#CCC#Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 150.166 | 34.812 | 0.19828 | 5 | 0 | 12 | 62.46 |
CN1N=C2SNC=C2C1=O | Cn1nc2s[nH]cc-2c1=O | false | CC1CC2CCCC2C1C | O=c1[nH]nc2s[nH]cc1-2 | 155.182 | 38.3277 | 0.2747 | 4 | 1 | 15 | 50.68 |
C=CN(C=C)C(=S)NN=C | C=CN(C=C)C(=S)NN=C | true | CCCC(C)C(CC)CC | 155.226 | 47.5157 | 1.0655 | 2 | 1 | 19 | 27.63 |
|
CC(=C)N1C=C(N)SC1=O | C=C(C)n1cc(N)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 156.21 | 43.9954 | 0.9826 | 4 | 1 | 18 | 48.02 |
COC1=C(Cl)C(N)=CN1N | COc1c(Cl)c(N)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.5568 | 0.4461 | 4 | 2 | 18 | 66.2 |
O=C1C2NC1S(=O)(=O)C=C2 | O=C1C2C=CS(=O)(=O)C1N2 | false | CC1C2CCC(C)(C)C1C2 | O=C1C2C=CS(=O)(=O)C1N2 | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 63.24 |
CN1C(C)(CN)CS1(=O)=O | CN1C(C)(CN)CS1(=O)=O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 39.0092 | -1.021 | 3 | 1 | 22 | 63.4 |
CCC1C(C)=NOS1(=O)=O | CCC1C(C)=NOS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NO1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
CN1CC=NNCS1(=O)=O | CN1CC=NNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNN=CCN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
CC(=C)COC1=NN=CS1 | C=C(C)COc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
OCS(=O)(=O)N1CCC=C1 | O=S(=O)(CO)N1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 163.198 | 36.4686 | -0.5146 | 3 | 1 | 19 | 57.61 |
N=C1SNC2=C1C=CCC2 | N=c1s[nH]c2c1C=CCC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1C=CCC2 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
CC1CN1C1=NSNC1=O | CC1CN1c1ns[nH]c1=O | false | CC1CCCC1C1CC1C | O=c1[nH]snc1N1CC1 | 157.198 | 39.5427 | 0.0399 | 4 | 1 | 17 | 48.76 |
CC(CC1=CN=CS1)C#N | CC(C#N)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 152.222 | 40.595 | 1.84528 | 3 | 0 | 18 | 36.68 |
CN1CC=CC2=C1SN=C2 | CN1CC=Cc2cnsc21 | false | CC1CCCC2CCCC12 | C1=Cc2cnsc2NC1 | 152.222 | 44.418 | 1.6061 | 3 | 0 | 18 | 16.13 |
O=C1CCOC2=C1N=CS2 | O=C1CCOc2scnc21 | false | CC1CCCC2CCCC12 | O=C1CCOc2scnc21 | 155.178 | 36.5565 | 1.1083 | 4 | 0 | 15 | 39.19 |
CCC1=CC(O)S(=O)(=O)C1 | CCC1=CC(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
COC1=NSC(N)=C1C#C | C#Cc1c(OC)nsc1N | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 41.0134 | 0.7152 | 4 | 1 | 16 | 48.14 |
CC1(C)C=CC2=NSC=C12 | CC1(C)C=Cc2nscc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2nscc2C1 | 151.234 | 44.174 | 2.4475 | 2 | 0 | 19 | 12.89 |
CNCS(=O)(=O)CCC#N | CNCS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 162.214 | 37.9435 | -0.50822 | 4 | 1 | 20 | 69.96 |
|
CC(N)C1CN1S(N)(=O)=O | CC(N)C1CN1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 165.218 | 37.2506 | -1.7787 | 3 | 2 | 21 | 89.19 |
O=S1(=O)CCC2=CCC=C12 | O=S1(=O)CCC2=CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=CCC=C21 | 156.206 | 39.1868 | 1.0189 | 2 | 0 | 18 | 34.14 |
NCC1=C(CO)SC(=N)N1 | N=c1[nH]c(CN)c(CO)s1 | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 159.214 | 38.3386 | -0.49333 | 4 | 4 | 19 | 85.89 |
CC1CN(CC1N)C(N)=S | CC1CN(C(N)=S)CC1N | false | CC(C)C1CC(C)C(C)C1 | C1CCNC1 | 159.258 | 45.4978 | -0.491 | 2 | 2 | 23 | 55.28 |
CC1=C(C=CC1)S(C)(=O)=O | CC1=C(S(C)(=O)=O)C=CC1 | false | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CC1NC1C1=C(O)N=NS1 | CC1NC1c1snnc1O | false | CC1CCCC1C1CC1C | c1nnsc1C1CN1 | 157.198 | 36.9125 | 0.2765 | 5 | 2 | 17 | 67.95 |
CC(O)S(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)C(C)O | false | CCC(C)C(C)(C)C(C)C | 166.202 | 37.9126 | -0.7981 | 4 | 1 | 20 | 69.97 |
|
CNC(=S)NCC#CC=O | CNC(=S)NCC#CC=O | true | CCCCCCC(C)CC | 156.21 | 43.5004 | -0.7174 | 2 | 2 | 18 | 41.13 |
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