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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN=NC=C(Cl)C1=N | N=c1c(Cl)cnncc1Cl | false | CC1CCCCC(C)C1C | N=c1ccnncc1 | 176.006 | 37.9067 | 1.26287 | 3 | 1 | 13 | 49.63 |
COC1=CNC2=C1N=NS2 | COc1c[nH]c2snnc12 | false | CCC1CCC2CCCC12 | c1cc2nnsc2[nH]1 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CN1CCN(C=NO)C1=S | CN1CCN(C=NO)C1=S | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 159.214 | 42.2125 | -0.0638 | 3 | 1 | 19 | 39.07 |
OCC1NNC2=NSC=C12 | OCC1NNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 157.198 | 38.6992 | 0.1066 | 5 | 3 | 17 | 57.18 |
NC=C1C=CCNS1(=O)=O | NC=C1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=CCNS1(=O)=O | 160.198 | 38.3329 | -0.7243 | 3 | 2 | 18 | 72.19 |
C#CCON=C1NC=CS1 | C#CCON=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 154.194 | 39.0177 | 0.5417 | 3 | 1 | 16 | 37.38 |
CCS(=O)(=O)C1CC=NN1 | CCS(=O)(=O)C1CC=NN1 | true | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
C=NOS(=O)(=O)C1CNC1 | C=NOS(=O)(=O)C1CNC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.186 | 36.2115 | -1.0798 | 5 | 1 | 18 | 67.76 |
CC1COC2=NSN=C2N1 | CC1COc2nsnc2N1 | false | CC1CCC2CCCC2C1 | C1COc2nsnc2N1 | 157.198 | 38.4887 | 0.7309 | 5 | 1 | 17 | 47.04 |
C=CC=CCC1=CSC=N1 | C=CC=CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.155 | 2.4278 | 2 | 0 | 19 | 12.89 |
CNC(=S)NC(=NC)C#C | C#CC(=NC)NC(=S)NC | false | CCC(C)CC(CC)CC | 155.226 | 46.9854 | -0.2582 | 2 | 2 | 19 | 36.42 |
|
NC(=N)C=CC1=CSN=C1 | N=C(N)C=Cc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 153.21 | 43.0621 | 1.09227 | 3 | 2 | 17 | 62.76 |
CS(=O)(=O)N(C=N)C1CC1 | CS(=O)(=O)N(C=N)C1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 162.214 | 38.4885 | 0.01747 | 3 | 1 | 20 | 61.23 |
CCS(=O)(=O)OC(=C)CO | C=C(CO)OS(=O)(=O)CC | false | CCC(C)CC(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 |
|
CC1=CC2=C(CC=C2C)S1 | CC1=CCc2sc(C)cc21 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 150.246 | 46.411 | 3.01592 | 1 | 0 | 20 | 0 |
CN(C(=C)CO)S(C)(=O)=O | C=C(CO)N(C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.8326 | -0.6162 | 3 | 1 | 21 | 57.61 |
|
C=C1C=CC=CNS1(=O)=O | C=C1C=CC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CC=CNS1(=O)=O | 157.194 | 39.4755 | 0.503 | 2 | 1 | 17 | 46.17 |
CCC(=C)C1=C(O)SN=N1 | C=C(CC)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 156.21 | 40.8988 | 1.6669 | 4 | 1 | 18 | 46.01 |
O=S1(=O)NC2(CC1C2)C#C | C#CC12CC(C1)S(=O)(=O)N2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 157.194 | 36.6415 | -0.5462 | 2 | 1 | 17 | 46.17 |
CC(C)C#CS(=O)(=O)C#N | CC(C)C#CS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 157.194 | 37.1468 | 0.49918 | 3 | 0 | 17 | 57.93 |
|
CN1CCC2=C1SC=C2Cl | CN1CCc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)NCC2 | 173.668 | 46.303 | 2.3938 | 2 | 0 | 18 | 3.24 |
NC(=S)NNC1CC(=O)C1 | NC(=S)NNC1CC(=O)C1 | true | CC(C)CCC1CC(C)C1 | O=C1CCC1 | 159.214 | 41.0858 | -0.9443 | 3 | 3 | 19 | 67.15 |
ON=CC1=CSC(C=C)=N1 | C=Cc1nc(C=NO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
CC(C)=CC#CS(O)(=O)=O | CC(C)=CC#CS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 160.194 | 38.7556 | 0.8013 | 2 | 1 | 18 | 54.37 |
|
CC1C2C=CS(=O)(=O)CN12 | CC1C2C=CS(=O)(=O)CN12 | true | CC1C2CCC(C)(C)CC12 | O=S1(=O)C=CC2CN2C1 | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
CN=C1N(NSC1=O)C=C | C=Cn1[nH]sc(=O)c1=NC | false | CCC1CCC(C)C1CC | N=c1[nH][nH]sc1=O | 157.198 | 40.8037 | -0.1311 | 4 | 1 | 17 | 50.15 |
COC(=NN)C1=CC=NS1 | COC(=NN)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 39.8474 | 0.4098 | 5 | 1 | 17 | 60.5 |
CC1(C)CCS(=O)(=O)CO1 | CC1(C)CCS(=O)(=O)CO1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)CCCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
CON1CCN(C)S1(=O)=O | CON1CCN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)NCCN1 | 166.202 | 35.2648 | -0.96 | 3 | 0 | 20 | 49.85 |
CN(C)C1CC1NC(N)=S | CN(C)C1CC1NC(N)=S | true | CC(C)CC1CC1C(C)C | C1CC1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
CC=C1C(C)NCS1(=O)=O | CC=C1C(C)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CNCS1(=O)=O | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC1=CCS(=O)(=O)C=CO1 | CC1=CCS(=O)(=O)C=CO1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=COC=CC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCC(N)CC1=CSC=N1 | CCC(N)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.254 | 44.0844 | 1.4229 | 3 | 1 | 22 | 38.91 |
NC(=N)C1=COC(N)=C1Cl | N=C(N)c1coc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 159.576 | 39.1465 | 0.79927 | 3 | 3 | 16 | 89.03 |
CC(=C)C1=NN=C(S1)C#C | C#Cc1nnc(C(=C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 150.206 | 42.552 | 1.5525 | 3 | 0 | 16 | 25.78 |
CCC1=C(C)C(=CS1)C#N | CCc1scc(C#N)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 151.234 | 43.149 | 2.4906 | 2 | 0 | 19 | 23.79 |
CN=C1SNC(CC#C)=N1 | C#CCc1nc(=NC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 153.21 | 40.4887 | 0.1774 | 3 | 1 | 17 | 41.04 |
NC(=N)C(=O)C1=CSN=C1 | N=C(N)C(=O)c1cnsc1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.3586 | 0.26177 | 4 | 2 | 15 | 79.83 |
O=C(CC1=CC=NS1)C#C | C#CC(=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.19 | 39.658 | 0.8879 | 3 | 0 | 15 | 29.96 |
ClC1=COC(=NN=C)N=C1 | C=NN=c1ncc(Cl)co1 | false | CCCC1CCC(C)CC1 | N=c1nccco1 | 157.56 | 36.625 | 0.8443 | 4 | 0 | 14 | 50.75 |
CC1=CC(O)=C(OC=C)S1 | C=COc1sc(C)cc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 41.5458 | 2.28442 | 3 | 1 | 18 | 29.46 |
CCC(=C)CC1=CSN=C1 | C=C(CC)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
O=S1(=O)C=CCC1CC#C | C#CCC1CC=CS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 156.206 | 39.9148 | 0.7105 | 2 | 0 | 18 | 34.14 |
O=S1(=O)CCN1OC1CC1 | O=S1(=O)CCN1OC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCN1OC1CC1 | 163.198 | 34.5998 | -0.2742 | 3 | 0 | 19 | 46.61 |
CC1=CC=C2N1NSC2=O | Cc1ccc2c(=O)s[nH]n12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]n2cccc12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
OCS(=O)(=O)COCC=C | C=CCOCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 |
|
CCS(=O)(=O)CC1CN1C | CCS(=O)(=O)CC1CN1C | true | CCC(C)(C)CC1CC1C | C1CN1 | 163.242 | 40.7458 | -0.2649 | 3 | 0 | 23 | 37.15 |
CC=CCC1=CSN=C1C | CC=CCc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCC(N)CCS(O)(=O)=O | CCC(N)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 167.23 | 39.299 | 0.0016 | 3 | 2 | 23 | 80.39 |
|
ClC1=CC=CN(N=C)C1=O | C=Nn1cccc(Cl)c1=O | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 156.572 | 40.659 | 0.9654 | 3 | 0 | 15 | 34.36 |
CC1(N)CNC1S(N)(=O)=O | CC1(N)CNC1S(N)(=O)=O | true | CC(C)(C)C1CCC1(C)C | C1CNC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
OC1C2CNC(C2)S1(=O)=O | O=S1(=O)C2CC(CN2)C1O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CNC1C2 | 163.198 | 34.8243 | -1.3312 | 4 | 2 | 19 | 66.4 |
CC1=C(N)C=C(S1)C1CO1 | Cc1sc(C2CO2)cc1N | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
C#CC1OC1C1=CSN=N1 | C#CC1OC1c1csnn1 | false | CCC1CC1C1CCCC1 | c1snnc1C1CO1 | 152.178 | 36.356 | 0.6112 | 4 | 0 | 14 | 38.31 |
CC1CC1CNNC(N)=S | CC1CC1CNNC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 159.258 | 45.1948 | -0.0198 | 2 | 3 | 23 | 50.08 |
CCNN=CC1=CC=NS1 | CCNN=Cc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.226 | 43.3847 | 1.0865 | 4 | 1 | 19 | 37.28 |
NN1CC=CC(=C)S1(=O)=O | C=C1C=CCN(N)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1C=CCNS1(=O)=O | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CC(O)C1CS(=O)(=O)N1N | CC(O)C1CS(=O)(=O)N1N | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.282 | -1.7451 | 4 | 2 | 20 | 83.63 |
CC1=CS(=O)(=O)C2CC1O2 | CC1=CS(=O)(=O)C2CC1O2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)C=CC2CC1O2 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
CNCS(=O)(=O)OC1CC1 | CNCS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 55.4 |
C1C2CC3=C(OC12)SC=C3 | c1cc2c(s1)OC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)OC1CC1C2 | 152.218 | 40.546 | 2.0715 | 2 | 0 | 18 | 9.23 |
CC1=C(Cl)C=C(S1)C1CO1 | Cc1sc(C2CO2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CO2)c1 | 174.652 | 42.759 | 2.78122 | 2 | 0 | 17 | 12.53 |
O=CC=NN1CCS1(=O)=O | O=CC=NN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
CC1=CSC=C1OC=NN | Cc1cscc1OC=NN | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3634 | 1.33732 | 4 | 1 | 18 | 47.61 |
OC1(CC=O)CS(=O)(=O)C1 | O=CCC1(O)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.2846 | -1.2651 | 4 | 1 | 18 | 71.44 |
CNCC1=CC(N)=C(C)S1 | CNCc1cc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
COC1=CC(Cl)=C(CN)S1 | COc1cc(Cl)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 177.656 | 43.7724 | 1.8688 | 3 | 1 | 18 | 35.25 |
CC(=O)S(=O)(=O)C=C(N)N | CC(=O)S(=O)(=O)C=C(N)N | true | CC(C)CC(C)(C)C(C)C | 164.186 | 36.0586 | -1.336 | 5 | 2 | 18 | 103.25 |
|
CC(=C)OC1=NC=C(N)S1 | C=C(C)Oc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
NC(=S)N1NCC(=C)C1=C | C=C1CNN(C(N)=S)C1=C | false | CC(C)C1CCC(C)C1C | C=C1CNNC1=C | 155.226 | 44.9071 | 0.1201 | 2 | 2 | 19 | 41.29 |
OCCC1=CC(Cl)=CN=N1 | OCCc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 158.588 | 37.8318 | 0.6648 | 3 | 1 | 17 | 46.01 |
CCC#CS(=O)(=O)C#CC | CC#CS(=O)(=O)C#CCC | false | CCCCC(C)(C)CCC | 156.206 | 40.4368 | 0.7529 | 2 | 0 | 18 | 34.14 |
|
C1CC1C=CC1=NSC=N1 | C(=CC1CC1)c1ncsn1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1ncsn1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
OCC(=C)C1=NC(=N)SN1 | C=C(CO)c1nc(=N)s[nH]1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 157.198 | 38.4392 | -0.04383 | 4 | 3 | 17 | 72.76 |
CC1CC(O)S(=O)(=O)C1=O | CC1CC(O)S(=O)(=O)C1=O | true | CC1CC(C)C(C)(C)C1C | O=C1CCCS1(=O)=O | 164.182 | 33.7146 | -0.714 | 4 | 1 | 18 | 71.44 |
O=CC1=NC=C2SC=CN12 | O=Cc1ncc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 152.178 | 38.4565 | 1.2083 | 4 | 0 | 14 | 34.37 |
ClC1=C2SC(C3CC23)=C1Cl | Clc1c2sc(c1Cl)C1CC21 | false | CC1C(C)C2CC1C1CC21 | c1cc2sc1C1CC21 | 191.082 | 44.438 | 3.6394 | 1 | 0 | 14 | 0 |
C=CC1=NOS(=O)(=O)C1=C | C=CC1=NOS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1C=NOS1(=O)=O | 159.166 | 36.7768 | 0.4021 | 4 | 0 | 15 | 55.73 |
CCC1(C)CNS(=O)(=O)C1 | CCC1(C)CNS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 163.242 | 40.1875 | 0.3357 | 2 | 1 | 23 | 46.17 |
N=C1SN(CCC#C)C=N1 | C#CCCn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 39.4087 | 0.44737 | 4 | 1 | 17 | 41.67 |
CC=CS(=O)(=O)CC(C)C | CC=CS(=O)(=O)CC(C)C | true | CCCC(C)(C)CC(C)C | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 |
|
CC(=C)N=C(N)S(O)(=O)=O | C=C(C)N=C(N)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 164.186 | 37.985 | -0.2775 | 3 | 2 | 18 | 92.75 |
|
CN1CC(C2CO2)S1(=O)=O | CN1CC(C2CO2)S1(=O)=O | true | CC1CC(C2CC2)C1(C)C | O=S1(=O)NCC1C1CO1 | 163.198 | 35.0778 | -0.971 | 3 | 0 | 19 | 49.91 |
CN(C=N)S(=O)(=O)CCO | CN(C=N)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC | 166.202 | 37.4193 | -1.15263 | 4 | 2 | 20 | 81.46 |
|
CCC1=C(C=C)C(O)=CS1 | C=Cc1c(O)csc1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.234 | 45.4528 | 2.6591 | 2 | 1 | 20 | 20.23 |
CN=C1CNC(=S)N1C=C | C=CN1C(=S)NCC1=NC | false | CCC1CCC(C)C1CC | N=C1CNC(=S)N1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
C=CC1OS(=O)(=O)OC=C1 | C=CC1C=COS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)OC=CCO1 | 162.166 | 34.2148 | 0.3463 | 4 | 0 | 16 | 52.6 |
CC1=CCCONC(=S)N1 | CC1=CCCONC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=CCCON1 | 158.226 | 43.1954 | 0.6896 | 2 | 2 | 20 | 33.29 |
NCCC1=C(O)SC=C1O | NCCc1c(O)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 159.21 | 40.407 | 0.6605 | 4 | 3 | 19 | 66.48 |
NN1C=CC2=C1OC=C2Cl | Nn1ccc2c(Cl)coc21 | false | CC1CCC2C(C)CCC12 | c1cc2ccoc2[nH]1 | 156.572 | 39.3644 | 1.6015 | 3 | 1 | 15 | 44.09 |
O1C=NN=C1C1=CSN=C1 | c1nnc(-c2cnsc2)o1 | false | C1CCC(C2CCCC2)C1 | c1nnc(-c2cnsc2)o1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
C=NOS(=O)(=O)CN1CC1 | C=NOS(=O)(=O)CN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.74 |
O=C1C2CN2C2=NSC=C12 | O=C1c2csnc2N2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2csnc2N2CC12 | 152.178 | 37.5785 | 0.528 | 4 | 0 | 14 | 32.97 |
OC1=CC(C#C)=C(Cl)C=N1 | C#Cc1cc(O)ncc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 153.568 | 38.8468 | 1.4219 | 2 | 1 | 14 | 33.12 |
CCC(C(C)=C)S(O)(=O)=O | C=C(C)C(CC)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 164.226 | 40.4416 | 1.2289 | 2 | 1 | 22 | 54.37 |
|
CS(=O)(=O)ON1C=CC=C1 | CS(=O)(=O)On1cccc1 | false | CC(C)(C)CC1CCCC1 | c1cc[nH]c1 | 161.182 | 35.8558 | -0.1237 | 4 | 0 | 17 | 48.3 |
CC1=CSC(CC(N)=N)=C1 | Cc1csc(CC(=N)N)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 154.238 | 44.6741 | 1.53499 | 2 | 2 | 20 | 49.87 |
OC1=CC2=C(C1)C(Cl)=CO2 | OC1=Cc2occ(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2occc2C1 | 156.568 | 38.0278 | 2.388 | 2 | 1 | 15 | 33.37 |
CC1=C(Cl)C(CC#N)=CN1 | Cc1[nH]cc(CC#N)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 154.6 | 39.8567 | 2.0426 | 1 | 1 | 17 | 39.58 |
CC#CC(=O)C1=NC=CS1 | CC#CC(=O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 151.19 | 39.8945 | 1.3491 | 3 | 0 | 15 | 29.96 |
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