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=NSC=C1CCC#C | C#CCCc1csnc1C | false | CCCCC1CCCC1C | c1cnsc1 | 151.234 | 44.005 | 2.01732 | 2 | 0 | 19 | 12.89 |
CC1=C(CC#C)SC(=O)N1 | C#CCc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 153.206 | 42.2137 | 0.92052 | 2 | 1 | 17 | 32.86 |
CN(C)C1=CSC(N)=C1Cl | CN(C)c1csc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 176.672 | 48.0684 | 2.0497 | 3 | 1 | 19 | 29.26 |
O=S1(=O)CN(CC#C)C=N1 | C#CCN1C=NS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CNC=N1 | 158.182 | 37.8178 | -0.7492 | 3 | 0 | 16 | 49.74 |
CNCC1=C(N)N=C(C)S1 | CNCc1sc(C)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 44.0271 | 0.75312 | 4 | 2 | 21 | 50.94 |
OS(=O)(=O)C1=CCC2OC12 | O=S(=O)(O)C1=CCC2OC12 | false | CC(C)(C)C1CCC2CC21 | C1=CC2OC2C1 | 162.166 | 32.9096 | -0.0708 | 3 | 1 | 16 | 66.9 |
CN1C2CC(=C)S(=O)(=O)C12 | C=C1CC2C(N2C)S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | C=C1CC2NC2S1(=O)=O | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.15 |
CC1=C(C)C(C#C)=C(O)S1 | C#Cc1c(O)sc(C)c1C | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 152.218 | 43.3928 | 2.05184 | 2 | 1 | 18 | 20.23 |
CC(=C)COCS(N)(=O)=O | C=C(C)COCS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 3 | 1 | 21 | 69.39 |
|
ON=C1SN(CC=C)N=C1 | C=CCn1ncc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1cn[nH]s1 | 157.198 | 37.6505 | 0.4205 | 5 | 1 | 17 | 50.41 |
NC1=CSC(C=CC=C)=N1 | C=CC=Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CNN=CN(C)S(C)(=O)=O | CNN=CN(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 40.1585 | -0.9595 | 4 | 1 | 21 | 61.77 |
|
NCC1=CN=CC(Cl)=C1N | NCc1cncc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CNS(=O)(=O)NC(=O)C#C | C#CC(=O)NS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 162.17 | 34.9552 | -1.8 | 3 | 2 | 16 | 75.27 |
|
NN1C=CC2=C(Cl)C=CN12 | Nn1ccc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | c1cc2cc[nH]n2c1 | 155.588 | 40.5474 | 1.108 | 3 | 1 | 16 | 35.36 |
CN1OCC=CNS1(=O)=O | CN1OCC=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NC=CCON1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
CC=C1C(N)CNS1(=O)=O | CC=C1C(N)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CCNS1(=O)=O | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
ON1C=C(Cl)C(=N1)C1CN1 | On1cc(Cl)c(C2CN2)n1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CN2)n[nH]1 | 159.576 | 35.1652 | 0.4181 | 4 | 2 | 16 | 59.99 |
CC1=C2N(SC=C2O)C=C1 | Cc1ccn2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
C#CC1=CCC2=NSC=C12 | C#CC1=CCc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2csnc2C1 | 147.202 | 42.628 | 1.7158 | 2 | 0 | 15 | 12.89 |
NCC1=CN(SC1=O)C=N | N=Cn1cc(CN)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 157.198 | 40.6521 | -0.17633 | 5 | 2 | 17 | 71.87 |
CC1=CNN=CNS1(=O)=O | CC1=CNN=CNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CNN=CN1 | 161.186 | 37.4402 | -0.6864 | 4 | 2 | 17 | 70.56 |
CCS(=O)(=O)CC1CCN1 | CCS(=O)(=O)CC1CCN1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
C=CC=CCC1=NN=NS1 | C=CC=CCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 153.21 | 40.745 | 1.2178 | 4 | 0 | 17 | 38.67 |
CC1=CC=NC(=N)S1(=O)=O | CC1=CC=NC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | N=C1N=CC=CS1(=O)=O | 158.182 | 38.8955 | 0.32417 | 3 | 1 | 16 | 70.35 |
COC(=C)CC1=CC=NS1 | C=C(Cc1ccns1)OC | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
ClC1=CN2N=CCOC2=C1 | Clc1cc2n(c1)N=CCO2 | false | CC1CC2CCCCC2C1 | C1=Nn2cccc2OC1 | 156.572 | 38.827 | 1.3678 | 3 | 0 | 15 | 26.52 |
NCC1=C(NC=O)SN=C1 | NCc1cnsc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 39.6921 | 0.1701 | 4 | 2 | 17 | 68.01 |
ON(C=C)C(=S)NN1CC1 | C=CN(O)C(=S)NN1CC1 | false | CCC(C)C(C)CC1CC1 | C1CN1 | 159.214 | 41.1292 | -0.0738 | 3 | 2 | 19 | 38.51 |
OC1(CC2=CSC=C12)C#N | N#CC1(O)Cc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CC2 | 151.19 | 37.5328 | 1.01538 | 3 | 1 | 15 | 44.02 |
CCNC1=CSN=C1C=O | CCNc1csnc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
C=C1NC(=O)C2=NSC=C12 | C=C1NC(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=O)c2nscc21 | 152.178 | 38.6142 | 0.8572 | 3 | 1 | 14 | 41.99 |
CCC1=C(N)SC(C)=C1O | CCc1c(N)sc(C)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.238 | 44.5112 | 1.90672 | 3 | 2 | 21 | 46.25 |
CC#CC1=NC(C=C)=CS1 | C=Cc1csc(C#CC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
NC1CC=CC2=C1N=CS2 | NC1CC=Cc2scnc21 | false | CC1CCCC2CCCC12 | C1=Cc2scnc2CC1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC1=C2SC(O)=CN2C=C1 | Cc1ccn2cc(O)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2sccn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCS(=O)(=O)C1=CCCO1 | CCS(=O)(=O)C1=CCCO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CNC(=O)C1=C(C)N=CS1 | CNC(=O)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CC1(O)CNC2=NSN=C12 | CC1(O)CNc2nsnc21 | false | CC1(C)CCC2CCCC21 | C1Cc2nsnc2N1 | 157.198 | 37.9695 | 0.1711 | 5 | 2 | 17 | 58.04 |
NC1=C(N)C(N)=C(S1)C#N | N#Cc1sc(N)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.198 | 42.2712 | 0.36638 | 5 | 3 | 16 | 101.85 |
CC(N)C1=NC(O)=C(C)S1 | Cc1sc(C(C)N)nc1O | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 158.226 | 41.1182 | 1.17682 | 4 | 2 | 20 | 59.14 |
O=CC1C=CC2=C1C=CS2 | O=CC1C=Cc2sccc21 | false | CCC1CCC2CCCC12 | C1=Cc2sccc2C1 | 150.202 | 42.158 | 2.0574 | 2 | 0 | 16 | 17.07 |
CCC(=O)NCS(C)(=O)=O | CCC(=O)NCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 |
|
CC1NC(=S)NC=C1C=O | CC1NC(=S)NC=C1C=O | true | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 156.21 | 42.4784 | -0.0646 | 2 | 2 | 18 | 41.13 |
CS(=O)(=O)CC1CNC1=O | CS(=O)(=O)CC1CNC1=O | true | CC1CCC1CC(C)(C)C | O=C1CCN1 | 163.198 | 36.2105 | -1.223 | 3 | 1 | 19 | 63.24 |
CC(N)C=CC1=CC=CS1 | CC(N)C=Cc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 153.25 | 47.0024 | 2.1085 | 2 | 1 | 21 | 26.02 |
NS(=O)(=O)C1=CC=NNC1 | NS(=O)(=O)C1=CC=NNC1 | true | CC(C)(C)C1CCCCC1 | C1=CCNN=C1 | 161.186 | 37.6849 | -1.2522 | 4 | 2 | 17 | 84.55 |
N#CC1=CN=C2SC=NN12 | N#Cc1cnc2scnn12 | false | CCC1CCC2CCCC12 | c1cn2ncsc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC1CNC1(C)S(N)(=O)=O | CC1CNC1(C)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CNC1 | 164.23 | 38.6789 | -0.7696 | 3 | 2 | 22 | 72.19 |
NC1C(=C)CN(O)S1(=O)=O | C=C1CN(O)S(=O)(=O)C1N | false | CC1CC(C)C(C)(C)C1C | C=C1CNS(=O)(=O)C1 | 164.186 | 34.5277 | -1.138 | 4 | 2 | 18 | 83.63 |
CN1C(=S)NCC=C1CO | CN1C(=S)NCC=C1CO | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 43.5325 | -0.3175 | 2 | 2 | 20 | 35.5 |
CN1C(=O)SC2=C1CCC2 | Cn1c2c(sc1=O)CCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]c2c(s1)CCC2 | 155.222 | 41.585 | 0.9355 | 3 | 0 | 19 | 22 |
CC1CN2SC(=O)C=C2O1 | CC1Cn2sc(=O)cc2O1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2n(s1)CCO2 | 157.194 | 38.669 | 0.6907 | 4 | 0 | 17 | 31.23 |
O=S1(=O)CCC2NC2CC1 | O=S1(=O)CCC2NC2CC1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2NC2CC1 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 56.08 |
OCCC1CNCS1(=O)=O | O=S1(=O)CNCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2803 | -1.2871 | 4 | 2 | 21 | 66.4 |
C=CC1(CS(=O)(=O)O1)C=O | C=CC1(C=O)CS(=O)(=O)O1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CC(C)C1=CC(Cl)=C(O)N1 | CC(C)c1cc(Cl)c(O)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 159.616 | 41.5565 | 2.4971 | 1 | 2 | 20 | 36.02 |
NC1=CC=C(C=C1Cl)C#N | N#Cc1ccc(N)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 152.584 | 40.5794 | 1.79388 | 2 | 1 | 15 | 49.81 |
NC1=C(SC(=O)N1)C1CN1 | Nc1[nH]c(=O)sc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(C2CN2)s1 | 157.198 | 40.0958 | -0.3371 | 4 | 3 | 17 | 80.82 |
NC1(CNC(=S)NO)CC1 | NC1(CNC(=S)NO)CC1 | true | CCC(C)CCC1(C)CC1 | C1CC1 | 161.23 | 41.6753 | -0.669 | 3 | 4 | 21 | 70.31 |
NC1=NSN=C1CC1CC1 | Nc1nsnc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1nsnc1CC1CC1 | 155.226 | 40.7494 | 1.0728 | 4 | 1 | 19 | 51.8 |
COCS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 160.194 | 38.7688 | 0.152 | 3 | 0 | 18 | 43.37 |
|
CC(N)=CC1=CNSC1=O | CC(N)=Cc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 156.21 | 42.7781 | 0.7559 | 3 | 2 | 18 | 58.88 |
CN(C)C(=O)C1=CSC=C1 | CN(C)C(=O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.222 | 42.3365 | 1.4499 | 2 | 0 | 19 | 20.31 |
O=S1(=O)CC=NNCCO1 | O=S1(=O)CC=NNCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=NNCCO1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
NS(=O)(=O)N1CCCC1=O | NS(=O)(=O)N1CCCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCCN1 | 164.186 | 34.0542 | -1.1877 | 3 | 1 | 18 | 80.47 |
CC1CC1CC1=NN=CS1 | CC1CC1Cc1nncs1 | false | CC1CC1CC1CCCC1 | c1nnc(CC2CC2)s1 | 154.238 | 40.884 | 1.7366 | 3 | 0 | 20 | 25.78 |
NC1=NC2=C(N1)SC(O)=C2 | Nc1nc2cc(O)sc2[nH]1 | false | CC1CC2CC(C)CC2C1 | c1nc2ccsc2[nH]1 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
CCC1=CSN=C1C(C)N | CCc1csnc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CC1C(=O)OC(=C)S1(=O)=O | C=C1OC(=O)C(C)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1OC(=O)CS1(=O)=O | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CC(C)C(=C)OS(C)(=O)=O | C=C(OS(C)(=O)=O)C(C)C | false | CC(C)C(C)CC(C)(C)C | 164.226 | 39.9068 | 1.1323 | 3 | 0 | 22 | 43.37 |
|
O=S1(=O)CCC2CNC=C12 | O=S1(=O)CCC2CNC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2CNC=C21 | 159.21 | 37.9795 | -0.1343 | 3 | 1 | 19 | 46.17 |
CCC1=CSC(=C1)C(O)=O | CCc1csc(C(=O)O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.206 | 40.6563 | 2.0087 | 2 | 1 | 18 | 37.3 |
CCOC1=C(CN)SC=C1 | CCOc1ccsc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 43.3794 | 1.6055 | 3 | 1 | 21 | 35.25 |
CCNN=C1SNC(O)=C1 | CCNN=c1cc(O)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 159.214 | 39.5742 | 0.207 | 4 | 3 | 19 | 60.41 |
C1OC2CC3=C(N=NS3)C12 | C1c2snnc2C2COC12 | false | C1CC2CC3CCC3C2C1 | C1c2snnc2C2COC12 | 154.194 | 36.094 | 0.5766 | 4 | 0 | 16 | 35.01 |
O=S(=O)(C#N)C1CCC=C1 | N#CS(=O)(=O)C1C=CCC1 | false | CCC(C)(C)C1CCCC1 | C1=CCCC1 | 157.194 | 36.6948 | 0.60088 | 3 | 0 | 17 | 57.93 |
CC=C1CNCS(=O)(=O)C1 | CC=C1CNCS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | C=C1CNCS(=O)(=O)C1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
N=CN1CC(=O)CNC1=S | N=CN1CC(=O)CNC1=S | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NC1 | 157.198 | 41.0974 | -0.64733 | 3 | 2 | 17 | 56.19 |
CC(C)(C)C1=CNC(=O)S1 | CC(C)(C)c1c[nH]c(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ccs1 | 157.238 | 43.6397 | 1.7339 | 2 | 1 | 21 | 32.86 |
C=CC1C=CC2=NSC=C12 | C=CC1C=Cc2nscc21 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 149.218 | 44.086 | 2.4395 | 2 | 0 | 17 | 12.89 |
CC1=NC=C(Cl)C=C1CN | Cc1ncc(Cl)cc1CN | false | CCC1CC(C)CCC1C | c1ccncc1 | 156.616 | 41.8754 | 1.50212 | 2 | 1 | 19 | 38.91 |
NC=C(CC#C)S(N)(=O)=O | C#CCC(=CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 38.8276 | -0.9017 | 3 | 2 | 18 | 86.18 |
|
COS(=O)(=O)C1=COC=C1 | COS(=O)(=O)c1ccoc1 | false | CCC(C)(C)C1CCCC1 | c1ccoc1 | 162.166 | 32.9028 | 0.6147 | 4 | 0 | 16 | 56.51 |
CCNC1=C(N)C(Cl)=CO1 | CCNc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.604 | 42.2941 | 1.947 | 3 | 2 | 19 | 51.19 |
C(NC1CC1)C1=CN=CS1 | c1ncc(CNC2CC2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(CNC2CC2)s1 | 154.238 | 41.9757 | 1.3951 | 3 | 1 | 20 | 24.92 |
O=C1CC2=NSC=C2CN1 | O=C1Cc2nscc2CN1 | false | CC1CCC2CCCC2C1 | O=C1Cc2nscc2CN1 | 154.194 | 37.6647 | 0.3154 | 3 | 1 | 16 | 41.99 |
NC1(COC1)C1=CSC=C1 | NC1(c2ccsc2)COC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2COC2)cs1 | 155.222 | 41.0034 | 0.9323 | 3 | 1 | 19 | 35.25 |
COCCNC1=NSC=N1 | COCCNc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 159.214 | 40.2747 | 0.5964 | 5 | 1 | 19 | 47.04 |
C#CCCCC1=CC=CS1 | C#CCCCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.246 | 46.09 | 2.704 | 1 | 0 | 20 | 0 |
COC(C)S(=O)(=O)NC=N | COC(C)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)CC | 166.202 | 37.3102 | -0.49473 | 4 | 2 | 20 | 79.25 |
|
CCS(=O)(=O)N(NC)C=C | C=CN(NC)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 |
|
C=C1CC2CCN2C(=S)N1 | C=C1CC2CCN2C(=S)N1 | true | CC1CC(C)C2CCC2C1 | C=C1CC2CCN2C(=S)N1 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CC(O)C(N)C1=CSN=N1 | CC(O)C(N)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
CC1C(C)S(=O)(=O)OC1=C | C=C1OS(=O)(=O)C(C)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)O1 | 162.21 | 37.7708 | 0.8847 | 3 | 0 | 20 | 43.37 |
CC1=CC=C(S1)C(N)CO | Cc1ccc(C(N)CO)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.238 | 43.0702 | 1.04862 | 3 | 2 | 21 | 46.25 |
NC1=CC(Cl)=CC(C=C)=C1 | C=Cc1cc(N)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 153.612 | 45.9554 | 2.5652 | 1 | 1 | 18 | 26.02 |
CC1=C(OS(=O)(=O)C1)C#N | CC1=C(C#N)OS(=O)(=O)C1 | false | CCC1CC(C)(C)CC1C | O=S1(=O)CC=CO1 | 159.166 | 33.1848 | 0.14398 | 4 | 0 | 15 | 67.16 |
CC12OC1C(=N)NS2(=O)=O | CC12OC1C(=N)NS2(=O)=O | true | CC1CC(C)(C)C2(C)CC12 | N=C1NS(=O)(=O)C2OC12 | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 82.55 |
O=S1(=O)COCC2CC1C2 | O=S1(=O)COCC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)COCC2CC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
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