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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1CC1(O)C=C
|
C=CC1(O)CC1S(N)(=O)=O
| false |
CCC1(C)CC1C(C)(C)C
|
C1CC1
| 163.198 | 36.659 | -1.0357 | 3 | 2 | 19 | 80.39 |
CC=C(C)C1=C(Cl)C=CO1
|
CC=C(C)c1occc1Cl
| false |
CCC(C)C1CCCC1C
|
c1ccoc1
| 156.612 | 43.043 | 3.3562 | 1 | 0 | 19 | 13.14 |
CC1=CC(Cl)=C(CN)N1O
|
Cc1cc(Cl)c(CN)n1O
| false |
CCC1C(C)CC(C)C1C
|
c1cc[nH]c1
| 160.604 | 39.2549 | 1.14592 | 3 | 2 | 19 | 51.18 |
O=C1NC2=C(OC=CC2)S1
|
O=c1[nH]c2c(s1)OC=CC2
| false |
CC1CC2CCCCC2C1
|
O=c1[nH]c2c(s1)OC=CC2
| 155.178 | 38.4117 | 0.885 | 3 | 1 | 15 | 42.09 |
NC1=C(C=C)C=C(S1)C=C
|
C=Cc1cc(C=C)c(N)s1
| false |
CCC1CC(C)C(CC)C1
|
c1ccsc1
| 151.234 | 48.9134 | 2.6163 | 2 | 1 | 19 | 26.02 |
CNC1=C(Cl)C(OC)=CN1
|
CNc1[nH]cc(OC)c1Cl
| false |
CCC1CCC(CC)C1C
|
c1cc[nH]c1
| 160.604 | 41.9014 | 1.7184 | 2 | 2 | 19 | 37.05 |
CNC(C)C1=CSC(N)=C1
|
CNC(C)c1csc(N)c1
| false |
CCC(C)C1CCC(C)C1
|
c1ccsc1
| 156.254 | 46.2061 | 1.6107 | 3 | 2 | 22 | 38.05 |
CN1C2CC2CONC1=S
|
CN1C(=S)NOCC2CC21
| false |
CC1CCCC2CC2C1C
|
S=C1NOCC2CC2N1
| 158.226 | 41.3437 | 0.1264 | 2 | 1 | 20 | 24.5 |
CCN1SC(CN)=CC1=N
|
CCn1sc(CN)cc1=N
| false |
CCC1CC(C)C(CC)C1
|
N=c1ccs[nH]1
| 157.242 | 41.7291 | 0.50767 | 4 | 2 | 21 | 54.8 |
CC1C(C=C)C2=CSC=C12
|
C=CC1c2cscc2C1C
| false |
CCC1C(C)C2CCCC12
|
c1scc2c1CC2
| 150.246 | 45.672 | 3.1348 | 1 | 0 | 20 | 0 |
CC#CCN(N)S(C)(=O)=O
|
CC#CCN(N)S(C)(=O)=O
| true |
CCCCC(C)C(C)(C)C
| 162.214 | 39.1872 | -0.855 | 3 | 1 | 20 | 63.4 |
|
CCC(=C)OC1=CC=NS1
|
C=C(CC)Oc1ccns1
| false |
CCC(C)CC1CCCC1
|
c1cnsc1
| 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CNC1CC(C)=CS1(=O)=O
|
CNC1CC(C)=CS1(=O)=O
| true |
CCC1CC(C)CC1(C)C
|
O=S1(=O)C=CCC1
| 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CC(C)C1=C(O)C(Cl)=CS1
|
CC(C)c1scc(Cl)c1O
| false |
CC(C)C1CCC(C)C1C
|
c1ccsc1
| 176.668 | 45.0828 | 3.2305 | 2 | 1 | 19 | 20.23 |
NC(=S)NCC1(O)CCC1
|
NC(=S)NCC1(O)CCC1
| true |
CC(C)CCC1(C)CCC1
|
C1CCC1
| 160.242 | 43.5889 | -0.2654 | 2 | 3 | 22 | 58.28 |
CC1OC2=CC(Cl)=CN=C12
|
CC1Oc2cc(Cl)cnc21
| false |
CC1CCC2C(C)CC2C1
|
c1cnc2c(c1)OC2
| 155.584 | 38.29 | 2.1884 | 2 | 0 | 16 | 22.12 |
CC(C=O)C=CS(N)(=O)=O
|
CC(C=O)C=CS(N)(=O)=O
| true |
CCC(C)CCC(C)(C)C
| 163.198 | 37.4752 | -0.3764 | 3 | 1 | 19 | 77.23 |
|
NS(=O)(=O)CC(=C)CC#C
|
C#CCC(=C)CS(N)(=O)=O
| false |
CCCC(C)CC(C)(C)C
| 159.21 | 40.5642 | -0.1456 | 2 | 1 | 19 | 60.16 |
|
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
| 164.182 | 36.4911 | -0.5141 | 4 | 1 | 18 | 71.44 |
|
CC1=NNCS(=O)(=O)OC1
|
CC1=NNCS(=O)(=O)OC1
| true |
CC1CCCC(C)(C)CC1
|
O=S1(=O)CNN=CCO1
| 164.186 | 35.9835 | -0.7306 | 5 | 1 | 18 | 67.76 |
CS(=O)(=O)C1CNCC1=O
|
CS(=O)(=O)C1CNCC1=O
| true |
CC1CCCC1C(C)(C)C
|
O=C1CCNC1
| 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
O=S1(=O)CC=C2CON=C12
|
O=S1(=O)CC=C2CON=C21
| false |
CC1(C)CCC2CCCC21
|
O=S1(=O)CC=C2CON=C21
| 159.166 | 35.2568 | -0.3151 | 4 | 0 | 15 | 55.73 |
CNC(=O)NCS(C)(=O)=O
|
CNC(=O)NCS(C)(=O)=O
| true |
CCC(C)CCC(C)(C)C
| 166.202 | 37.3022 | -1.0825 | 3 | 2 | 20 | 75.27 |
|
CC(=O)C1=CCS(=O)(=O)N1
|
CC(=O)C1=CCS(=O)(=O)N1
| true |
CC(C)C1CCC(C)(C)C1
|
O=S1(=O)CC=CN1
| 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
NN=C1NC(CCO)=CS1
|
NN=c1[nH]c(CCO)cs1
| false |
CCCC1CCC(CC)C1
|
N=c1[nH]ccs1
| 159.214 | 39.2099 | -0.6146 | 4 | 3 | 19 | 74.4 |
CCCC1(O)CCS1(=O)=O
|
CCCC1(O)CCS1(=O)=O
| true |
CCCC1(C)CCC1(C)C
|
O=S1(=O)CCC1
| 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
CN1N=C(C)C(Cl)=C1C#N
|
Cc1nn(C)c(C#N)c1Cl
| false |
CCC1C(C)CC(C)C1C
|
c1cn[nH]c1
| 155.588 | 37.67 | 1.2536 | 3 | 0 | 16 | 41.61 |
CC1=C(C)NC(=S)NOC1
|
CC1=C(C)NC(=S)NOC1
| true |
CC1CCCC(C)C(C)C1
|
S=C1NC=CCON1
| 158.226 | 43.1954 | 0.6896 | 2 | 2 | 20 | 33.29 |
C=CN1CCN(N=C)C1=S
|
C=CN1CCN(N=C)C1=S
| true |
CCC1CCC(CC)C1C
|
S=C1NCCN1
| 155.226 | 45.756 | 0.648 | 2 | 0 | 19 | 18.84 |
CCN=C1SN(O)C(C)=N1
|
CCN=c1nc(C)n(O)s1
| false |
CCCC1CC(C)C(C)C1
|
N=c1nc[nH]s1
| 159.214 | 38.1295 | 0.41092 | 5 | 1 | 19 | 50.41 |
CC1C2CC(C=C2)S1(=O)=O
|
CC1C2C=CC(C2)S1(=O)=O
| false |
CC1C2CCC(C2)C1(C)C
|
O=S1(=O)CC2C=CC1C2
| 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CC1=NC=C(C=O)C=C1Cl
|
Cc1ncc(C=O)cc1Cl
| false |
CCC1CCC(C)C(C)C1
|
c1ccncc1
| 155.584 | 39.3715 | 1.85592 | 2 | 0 | 16 | 29.96 |
C=C1CNS(=O)(=O)NC1=N
|
C=C1CNS(=O)(=O)NC1=N
| true |
CC1CCC(C)(C)CC1C
|
C=C1CNS(=O)(=O)NC1=N
| 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
OCC(=C)S(=O)(=O)N1CC1
|
C=C(CO)S(=O)(=O)N1CC1
| false |
CCC(C)C(C)(C)C1CC1
|
C1CN1
| 163.198 | 36.7186 | -0.8622 | 3 | 1 | 19 | 57.38 |
CC=C(C=C)C1=NN=NS1
|
C=CC(=CC)c1nnns1
| false |
CCC(CC)C1CCCC1
|
c1nnns1
| 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
CC1=C2C(=O)N(N)C2=CS1
|
Cc1scc2c1C(=O)N2N
| false |
CC1CCC2C(C)C(C)C12
|
O=C1Nc2cscc21
| 154.194 | 40.0529 | 0.89042 | 3 | 1 | 16 | 46.33 |
CCC1=C(N)C(=CS1)C#C
|
C#Cc1csc(CC)c1N
| false |
CCC1CCC(CC)C1C
|
c1ccsc1
| 151.234 | 46.0444 | 1.874 | 2 | 1 | 19 | 26.02 |
CN1C2CC1CS(=O)(=O)C2
|
CN1C2CC1CS(=O)(=O)C2
| true |
CC1C2CC1CC(C)(C)C2
|
O=S1(=O)CC2CC(C1)N2
| 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.38 |
CN1SN=C(CCO)C1=N
|
Cn1snc(CCO)c1=N
| false |
CCCC1CCC(C)C1C
|
N=c1cns[nH]1
| 159.214 | 37.7295 | -0.50413 | 5 | 2 | 19 | 61.9 |
CCOC1=CSC(=N1)C#N
|
CCOc1csc(C#N)n1
| false |
CCCC1CCC(CC)C1
|
c1cscn1
| 154.194 | 37.998 | 1.41348 | 4 | 0 | 16 | 45.91 |
C=C(C=O)C1=CC(=O)NS1
|
C=C(C=O)c1cc(=O)[nH]s1
| false |
CCC(C)C1CCC(C)C1
|
O=c1ccs[nH]1
| 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
CC(O)C1=C(Cl)C=C(N)O1
|
CC(O)c1oc(N)cc1Cl
| false |
CC1CC(C)C(C(C)C)C1
|
c1ccoc1
| 161.588 | 38.7642 | 1.5685 | 3 | 2 | 18 | 59.39 |
O=S1(=O)CNCCC=NN1
|
O=S1(=O)CNCCC=NN1
| true |
CC1(C)CCCCCCC1
|
O=S1(=O)CNCCC=NN1
| 163.202 | 38.0342 | -1.1576 | 4 | 2 | 19 | 70.56 |
CN1SC(=CC1=O)C1CC1
|
Cn1sc(C2CC2)cc1=O
| false |
CC1CC(C2CC2)CC1C
|
O=c1cc(C2CC2)s[nH]1
| 155.222 | 41.535 | 1.3242 | 3 | 0 | 19 | 22 |
NN1C=C(SC1=O)C1CN1
|
Nn1cc(C2CN2)sc1=O
| false |
CC1CC(C2CC2)CC1C
|
O=c1[nH]cc(C2CN2)s1
| 157.198 | 39.4731 | -0.7321 | 5 | 2 | 17 | 69.96 |
CC1CC(O1)C1=CN=NS1
|
CC1CC(c2cnns2)O1
| false |
CC1CC(C2CCCC2)C1
|
c1nnsc1C1CCO1
| 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 35.01 |
CC1(O)COC2=NSC=C12
|
CC1(O)COc2nscc21
| false |
CC1(C)CCC2CCCC21
|
c1snc2c1CCO2
| 157.194 | 37.1798 | 0.743 | 4 | 1 | 17 | 42.35 |
CN=CN(C)S(=O)(=O)CO
|
CN=CN(C)S(=O)(=O)CO
| true |
CCCC(C)C(C)(C)CC
| 166.202 | 38.1846 | -1.1441 | 4 | 1 | 20 | 69.97 |
|
NN1C=CC2=C1SC(=O)N2
|
Nn1ccc2[nH]c(=O)sc21
| false |
CC1CC2CCC(C)C2C1
|
O=c1[nH]c2cc[nH]c2s1
| 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CC1CC1OS(=O)(=O)C=O
|
CC1CC1OS(=O)(=O)C=O
| true |
CCC(C)(C)CC1CC1C
|
C1CC1
| 164.182 | 34.3243 | -0.0686 | 4 | 0 | 18 | 60.44 |
CC1CS(=O)(=O)C1C(C)=C
|
C=C(C)C1C(C)CS1(=O)=O
| false |
CC(C)C1C(C)CC1(C)C
|
O=S1(=O)CCC1
| 160.238 | 41.5528 | 0.9956 | 2 | 0 | 22 | 34.14 |
CCC1=C(O)C(CN)=NS1
|
CCc1snc(CN)c1O
| false |
CCC1CCC(CC)C1C
|
c1cnsc1
| 158.226 | 41.0482 | 0.8698 | 4 | 2 | 20 | 59.14 |
CNNC(=S)N(C)CC#C
|
C#CCN(C)C(=S)NNC
| false |
CCCC(C)C(C)CCC
| 157.242 | 46.2564 | -0.4397 | 2 | 2 | 21 | 27.3 |
|
CC1=C2C3CN(C3)C2=CS1
|
Cc1scc2c1C1CN2C1
| false |
CC1CCC2C3CC(C3)C12
|
c1scc2c1C1CN2C1
| 151.234 | 44.01 | 1.97372 | 2 | 0 | 19 | 3.24 |
ClC1=CC=CC2=C1SC=C2
|
Clc1cccc2ccsc12
| false |
CC1CCCC2CCCC12
|
c1ccc2sccc2c1
| 168.648 | 46.835 | 3.5547 | 1 | 0 | 15 | 0 |
O=C1NSC2=C1OCCC2
|
O=c1[nH]sc2c1OCCC2
| false |
CC1CCC2CCCCC12
|
O=c1[nH]sc2c1OCCC2
| 157.194 | 38.7557 | 0.7614 | 3 | 1 | 17 | 42.09 |
CC1CC2=NSC=C2C1=O
|
CC1Cc2nscc2C1=O
| false |
CC1CC2CCCC2C1C
|
O=C1CCc2nscc21
| 153.206 | 39.3125 | 1.518 | 3 | 0 | 17 | 29.96 |
NC1=NSC(OCC#C)=C1
|
C#CCOc1cc(N)ns1
| false |
CCCCC1CCC(C)C1
|
c1cnsc1
| 154.194 | 40.8544 | 0.7373 | 4 | 1 | 16 | 48.14 |
CN1CCC1C1=CC=NS1
|
CN1CCC1c1ccns1
| false |
CC1CCC1C1CCCC1
|
c1cc(C2CCN2)sn1
| 154.238 | 42.102 | 1.5197 | 3 | 0 | 20 | 16.13 |
COC(=C)C1=C(N)N=CS1
|
C=C(OC)c1scnc1N
| false |
CCC(C)C1CCCC1C
|
c1cscn1
| 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
CCC(C)=CNS(N)(=O)=O
|
CCC(C)=CNS(N)(=O)=O
| true |
CCC(C)CCC(C)(C)C
| 164.23 | 40.2909 | 0.0933 | 2 | 2 | 22 | 72.19 |
|
CCCC1=C(Cl)C=C(O)N1
|
CCCc1[nH]c(O)cc1Cl
| false |
CCCC1CC(C)CC1C
|
c1cc[nH]c1
| 159.616 | 41.4625 | 2.3262 | 1 | 2 | 20 | 36.02 |
C1C=COC1C1=NN=NS1
|
C1=COC(c2nnns2)C1
| false |
C1CCC(C2CCCC2)C1
|
C1=COC(c2nnns2)C1
| 155.182 | 35.287 | 0.9082 | 5 | 0 | 15 | 47.9 |
CC(C)(CO)C1=NC=NS1
|
CC(C)(CO)c1ncns1
| false |
CCC(C)(C)C1CCCC1
|
c1ncsn1
| 158.226 | 40.0208 | 0.808 | 4 | 1 | 20 | 46.01 |
CN1SC(N)=C(C#C)C1=O
|
C#Cc1c(N)sn(C)c1=O
| false |
CCC1C(C)CC(C)C1C
|
O=c1ccs[nH]1
| 154.194 | 41.9074 | 0.0103 | 4 | 1 | 16 | 48.02 |
CNCS(=O)(=O)CC#CC
|
CC#CCS(=O)(=O)CNC
| false |
CCCCC(C)(C)CCC
| 161.226 | 41.1635 | -0.3986 | 3 | 1 | 21 | 46.17 |
|
O=C1CS(=O)(=O)CNN=C1
|
O=C1C=NNCS(=O)(=O)C1
| false |
CC1CCCCC(C)(C)C1
|
O=C1C=NNCS(=O)(=O)C1
| 162.17 | 35.2885 | -1.4832 | 5 | 1 | 16 | 75.6 |
CC1NCCC1S(C)(=O)=O
|
CC1NCCC1S(C)(=O)=O
| true |
CC1CCCC1C(C)(C)C
|
C1CCNC1
| 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
CN(C)C1=NN(C)C=C1Cl
|
CN(C)c1nn(C)cc1Cl
| false |
CC1CC(C)C(C(C)C)C1
|
c1cn[nH]c1
| 159.62 | 42.545 | 1.1395 | 3 | 0 | 20 | 21.06 |
CCOC=CN(C)C(N)=S
|
CCOC=CN(C)C(N)=S
| true |
CCCCCC(C)C(C)C
| 160.242 | 45.3144 | 0.6695 | 2 | 1 | 22 | 38.49 |
|
ON1C=CC2=C1NC(=N)S2
|
N=c1[nH]c2c(ccn2O)s1
| false |
CC1CC2CCC(C)C2C1
|
N=c1[nH]c2[nH]ccc2s1
| 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
C=CC#CC1=CNC(=O)S1
|
C=CC#Cc1c[nH]c(=O)s1
| false |
CCCCC1CCC(C)C1
|
O=c1[nH]ccs1
| 151.19 | 42.0147 | 0.9739 | 2 | 1 | 15 | 32.86 |
ONC(=CO)C1=CC=CS1
|
OC=C(NO)c1cccs1
| false |
CCC(CC)C1CCCC1
|
c1ccsc1
| 157.194 | 39.847 | 1.5833 | 4 | 3 | 17 | 52.49 |
C#CC1CN1C1=CN=CS1
|
C#CC1CN1c1cncs1
| false |
CCC1CC1C1CCCC1
|
c1ncc(N2CC2)s1
| 150.206 | 42.081 | 0.9649 | 3 | 0 | 16 | 15.9 |
O=S1(=O)CC2(CC2O1)C#N
|
N#CC12CC1OS(=O)(=O)C2
| false |
CCC12CC1CC(C)(C)C2
|
O=S1(=O)CC2CC2O1
| 159.166 | 31.3228 | -0.37132 | 4 | 0 | 15 | 67.16 |
O=S1(=O)CCC11CCNC1
|
O=S1(=O)CCC12CCNC2
| false |
CC1(C)CCC12CCCC2
|
O=S1(=O)CCC12CCNC2
| 161.226 | 38.6215 | -0.463 | 3 | 1 | 21 | 46.17 |
O=C1CC2CNC(=S)N2C1
|
O=C1CC2CNC(=S)N2C1
| true |
CC1CC2CCC(C)C2C1
|
O=C1CC2CNC(=S)N2C1
| 156.21 | 40.7187 | -0.4821 | 2 | 1 | 18 | 32.34 |
C=C(C#C)C1=NSNC1=O
|
C#CC(=C)c1ns[nH]c1=O
| false |
CCC(C)C1CCCC1C
|
O=c1cns[nH]1
| 152.178 | 40.6017 | 0.4778 | 3 | 1 | 14 | 45.75 |
CC1=NC(=CS1)C#CC#C
|
C#CC#Cc1csc(C)n1
| false |
CCCCC1CCC(C)C1
|
c1cscn1
| 147.202 | 42.562 | 1.43622 | 2 | 0 | 15 | 12.89 |
CC(O)(C=C)C1=CN=CS1
|
C=CC(C)(O)c1cncs1
| false |
CCC(C)(C)C1CCCC1
|
c1cscn1
| 155.222 | 41.8818 | 1.5366 | 3 | 1 | 19 | 33.12 |
C#CCC1=C(N=CS1)C#N
|
C#CCc1scnc1C#N
| false |
CCCC1CCCC1CC
|
c1cscn1
| 148.19 | 39.366 | 1.19048 | 3 | 0 | 14 | 36.68 |
CCC(=C)C1=C(N)C=NS1
|
C=C(CC)c1sncc1N
| false |
CCC(C)C1CCCC1C
|
c1cnsc1
| 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
COC(C1CC1)S(C)(=O)=O
|
COC(C1CC1)S(C)(=O)=O
| true |
CCC(C1CC1)C(C)(C)C
|
C1CC1
| 164.226 | 38.3648 | 0.4135 | 3 | 0 | 22 | 43.37 |
COC(=O)CC1=CN=CS1
|
COC(=O)Cc1cncs1
| false |
CCC(C)CC1CCCC1
|
c1cscn1
| 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CC1=CCN=C2C=NSN12
|
CC1=CCN=C2C=NSN12
| true |
CC1CCCC2CCCC12
|
C1=CN2SN=CC2=NC1
| 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
O=S(=O)(C#N)N1NCC=C1
|
N#CS(=O)(=O)N1C=CCN1
| false |
CCC(C)(C)C1CCCC1
|
C1=CNNC1
| 159.17 | 33.5145 | -0.86882 | 4 | 1 | 15 | 73.2 |
COC1=CCC2=NSN=C12
|
COC1=CCc2nsnc21
| false |
CCC1CCC2CCCC12
|
C1=Cc2nsnc2C1
| 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CC12CN1NC(=S)N1CC21
|
CC12CN1NC(=S)N1CC12
| false |
CC1CC2CC2(C)C2CC12
|
S=C1NN2CC2C2CN12
| 155.226 | 41.3387 | -0.452 | 2 | 1 | 19 | 18.05 |
CN1C=NCC2=CSC=C12
|
CN1C=NCc2cscc21
| false |
CC1CCCC2CCCC12
|
C1=NCc2cscc2N1
| 152.222 | 44.918 | 1.7262 | 3 | 0 | 18 | 15.6 |
CCC1CNS(=O)(=O)C1O
|
CCC1CNS(=O)(=O)C1O
| true |
CCC1CCC(C)(C)C1C
|
O=S1(=O)CCCN1
| 165.214 | 36.7103 | -0.736 | 3 | 2 | 21 | 66.4 |
CN1C=CC=C(Cl)C1=NN
|
Cn1cccc(Cl)c1=NN
| false |
CCC1C(C)CCCC1C
|
N=c1cccc[nH]1
| 157.604 | 40.1734 | 0.4529 | 3 | 1 | 18 | 43.31 |
CC(C)=CC1=NC(N)=CS1
|
CC(C)=Cc1nc(N)cs1
| false |
CC(C)CC1CCC(C)C1
|
c1cscn1
| 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
O=C1CCN=C2C=CSN12
|
O=C1CCN=C2C=CSN12
| true |
CC1CCCC2CCCC12
|
O=C1CCN=C2C=CSN12
| 154.194 | 40.496 | 0.7927 | 3 | 0 | 16 | 32.67 |
CN(C)C(=S)NOC1CC1
|
CN(C)C(=S)NOC1CC1
| true |
CC(C)C(C)CCC1CC1
|
C1CC1
| 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CCC=C1C=COS1(=O)=O
|
CCC=C1C=COS1(=O)=O
| true |
CCCC1CCCC1(C)C
|
C=C1C=COS1(=O)=O
| 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC1=NC(OCC=C)=NS1
|
C=CCOc1nsc(C)n1
| false |
CCCCC1CCC(C)C1
|
c1ncsn1
| 156.21 | 40.338 | 1.41132 | 4 | 0 | 18 | 35.01 |
CC=CN1SC=C(Cl)C1=O
|
CC=Cn1scc(Cl)c1=O
| false |
CCCC1CCC(C)C1C
|
O=c1ccs[nH]1
| 175.64 | 44.593 | 2.0538 | 3 | 0 | 16 | 22 |
NCC1=CC(Cl)=CNC1=O
|
NCc1cc(Cl)c[nH]c1=O
| false |
CCC1CC(C)CCC1C
|
O=c1cccc[nH]1
| 158.588 | 39.9641 | 0.487 | 2 | 2 | 17 | 58.88 |
CC1=C(Cl)C=C(O1)C=NO
|
Cc1oc(C=NO)cc1Cl
| false |
CCCC1CC(C)C(C)C1
|
c1ccoc1
| 159.572 | 37.8355 | 2.04952 | 3 | 1 | 16 | 45.73 |
C1NNC=NC2=CSC=C12
|
C1=Nc2cscc2CNN1
| false |
C1CCC2CCCC2CC1
|
C1=Nc2cscc2CNN1
| 153.21 | 42.4464 | 1.0157 | 4 | 2 | 17 | 36.42 |