Datasets:
alxfgh
/
FS-Mol

Dataset card Data Studio Files
xet
 Community
SMILES
stringlengths
8
202
Property
float64
0
1
Assay_ID
stringlengths
12
13
RegressionProperty
float64
-52
2.4M
LogRegressionProperty
float64
2.62
9.5
⌀
Relation
stringclasses
3 values
AssayType
stringclasses
3 values
fingerprints
stringlengths
6.14k
6.15k
descriptors
stringlengths
1.49k
2.09k
motifs
stringclasses
1 value
graph
stringlengths
952
12k
O=C(c1ccc2c(c1)OCO2)N1CCCCC1
0
CHEMBL1614110
10,000
5
=
A
[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.229136432350717, 0.10000000000000075, 12.229136432350717, 0.10000000000000075, 0.7447298778587697, 233.2669999999999, 218.14699999999996, 233.10519334, 90, 0, 0.2534921919919204, -0.4535950202574597, 0.4535950202574597, 0.2534921919919204, 1.0588235294117647, 1.8235294117647058, 2.6470588235294117, 1.80777368074966...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 10], [1, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [7, 2], [16, 11], [10, 5]], [[0, 1], [2, 3], [4, 5], [6, 7]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0...
Oc1c(Br)cc(Br)cc1CN(Cc1cc(Br)cc(Br)c1O)C1CCCCC1
1
CHEMBL1614110
251.2
6.59998
=
A
[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.519405654237005, 0.276531635802469, 10.519405654237005, 0.276531635802469, 0.36172893436025993, 627.0089999999999, 605.841, 622.8305773120001, 146, 0, 0.13382693016418562, -0.506430505900764, 0.506430505900764, 0.13382693016418562, 0.7407407407407407, 1.1851851851851851, 1.6296296296296295, 1.9232125043132506, 762....
[]
{'adjacency_lists': [[[0, 1], [2, 3], [2, 4], [5, 6], [5, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [14, 15], [16, 17], [17, 18], [19, 20], [10, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [8, 1], [19, 12], [26, 21]], [[1, 2], [4, 5], [7, 8], [12, 13], [14, 16], [17, 19]], []], 'node_types': ['O', '...
CC(C)NC(=O)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
1
CHEMBL1614110
316.2
6.500038
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.803666144845348, -3.422681258402758, 12.803666144845348, 0.0014706705748821491, 0.8777485549908876, 379.5260000000001, 350.29400000000015, 379.19296278800005, 144, 0, 0.31711003987468805, -0.33581611063368855, 0.33581611063368855, 0.31711003987468805, 1.0769230769230769, 1.7307692307692308, 2.3461538461538463, 1.64...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 17], [18, 19], [20, 21], [13, 23], [23, 24], [10, 25], [25, 6], [24, 10], [22, 17]], [[4, 5], [14, 15], [14, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', ...
COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N(C)C)nc21
1
CHEMBL1614110
631
6.199971
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.176932995265773, -0.37203167198161746, 13.176932995265773, 0.22667233560090772, 0.7020968178272816, 343.3620000000001, 325.2180000000001, 343.144453036, 130, 0, 0.27831845805426514, -0.38283311964699107, 0.38283311964699107, 0.27831845805426514, 1.2, 1.92, 2.56, 2.2574599404272986, 953.6497015349802, 17.97432701575...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [11, 13], [15, 16], [17, 18], [19, 20], [20, 21], [20, 22], [19, 23], [24, 4], [14, 8], [24, 16]], [[5, 6], [8, 9], [10, 11], [13, 14], [7, 15], [16, 17], [18, 19], [23, 24]], []], 'node_types': ['C', 'O', 'C', 'C', 'N', 'C...
c1ccc2c(c1)[I+]c1ccccc1-2
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[2.2664814814814815, 0.10276296296296317, 2.2664814814814815, 0.10276296296296317, 0.4998074488303494, 279.1, 271.036, 278.96652467609, 62, 0, 0.35878552783653184, -0.06132176983862934, 0.35878552783653184, 0.06132176983862934, 0.6153846153846154, 1.0769230769230769, 1.6153846153846154, 2.320727984740838, 416.686585382...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 6], [6, 7], [8, 9], [10, 11], [5, 0], [12, 7], [12, 3]], [[0, 1], [2, 3], [4, 5], [7, 8], [9, 10], [11, 12]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'I+', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0....
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.414473891408413, -0.4428675359032497, 12.414473891408413, 0.02037139392794196, 0.8598510559963802, 347.2420000000001, 327.082, 346.08509785999996, 122, 0, 0.2585128502156604, -0.5053963035108018, 0.5053963035108018, 0.2585128502156604, 1.5, 2.227272727272727, 2.8636363636363638, 2.156818397491488, 566.2088082609113...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [12, 13], [12, 14], [14, 15], [16, 17], [17, 18], [19, 20], [20, 21], [6, 2], [19, 11]], [[9, 10], [11, 12], [14, 16], [17, 19]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'O...
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.925024049373347, -0.9138155339296212, 12.925024049373347, 0.025371420173007975, 0.2753060648422457, 418.44600000000014, 392.23800000000017, 418.174001172, 162, 0, 0.33610144498432865, -0.4624462722134954, 0.4624462722134954, 0.33610144498432865, 1.2333333333333334, 1.9333333333333333, 2.533333333333333, 2.592627721...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [8, 9], [8, 10], [11, 12], [11, 13], [13, 14], [14, 16], [16, 17], [17, 18], [17, 19], [13, 20], [20, 21], [22, 23], [24, 25], [25, 26], [26, 28], [20, 7], [29, 21]], [[5, 6], [7, 8], [10, 11], [14, 15], [21, 22], [23, 24], [26, 27], [25, 29]], []], ...
O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccccc3O1)CC2
1
CHEMBL1614110
125.9
6.899974
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.752839556242403, -0.4361359363406623, 12.752839556242403, 0.019982400622732266, 0.8866479533158794, 379.46000000000015, 354.2600000000001, 379.18959165999996, 146, 0, 0.24692525290258735, -0.48578284670151783, 0.48578284670151783, 0.24692525290258735, 1.0, 1.7142857142857142, 2.5, 1.2412967256711194, 849.1152995638...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [4, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [24, 25], [14, 26], [26, 27], [11, 1], [25, 16], [10, 5], [27, 11], [24, 19]], [[0, 1], [5, 6], [7, 8], [9, 10], [19, 20], [21, 22], [23, 24]...
CNc1nc(-c2ccccc2C)nc2ccccc12
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.663796296296296, 0.7649537037037039, 4.663796296296296, 0.7649537037037039, 0.7530109962456326, 249.31699999999998, 234.19699999999995, 249.12659748, 94, 0, 0.16191926141367508, -0.37251117600789035, 0.37251117600789035, 0.16191926141367508, 0.8947368421052632, 1.631578947368421, 2.4210526315789473, 2.28541943087519...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 2], [10, 5], [18, 13]], [[2, 3], [5, 6], [7, 8], [9, 10], [4, 12], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C...
CC[C@@]1([N+](=O)[O-])C[C@H]2C=C[C@@H]1C2
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.91611111111111, -0.6116898148148144, 10.91611111111111, 0.054398148148148806, 0.3584351687738256, 167.20799999999997, 154.10399999999998, 167.094628656, 66, 0, 0.22826720997369718, -0.2639453709870111, 0.2639453709870111, 0.22826720997369718, 1.6666666666666667, 2.4166666666666665, 2.6666666666666665, 2.31381612445...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [2, 6], [6, 7], [7, 8], [9, 10], [10, 11], [10, 2], [11, 7]], [[3, 4], [8, 9]], []], 'node_types': ['C', 'C', 'C', 'N+', 'O', 'O-', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,...
c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
1
CHEMBL1614110
6,309.6
5.199998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.712992252456538, 0.6856292517006803, 4.712992252456538, 0.6856292517006803, 0.6070141832166469, 318.40500000000003, 304.293, 318.093917448, 112, 0, 0.16320382727077876, -0.36454152401457873, 0.36454152401457873, 0.16320382727077876, 0.9565217391304348, 1.9130434782608696, 2.739130434782609, 1.7740639394009834, 920.3...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 0], [21, 5], [14, 10], [20, 15]], [[0, 1], [2, 3], [5, 6], [10, 11], [12, 13], [7, 15], [16, 17], [18, 19], [20, 21], [4, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'N', 'C'...
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@@H](O)[C@@]12C
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.573680083144367, -2.1769444444444437, 13.573680083144367, 0.1379610733182164, 0.4671638090242009, 410.5070000000002, 376.2350000000002, 410.230453428, 164, 0, 0.30260438191604044, -0.456555910985358, 0.456555910985358, 0.30260438191604044, 1.2413793103448276, 1.8275862068965518, 2.3448275862068964, 2.32772744932271...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [2, 4], [4, 5], [5, 7], [7, 8], [7, 9], [9, 10], [9, 11], [9, 12], [12, 13], [13, 14], [14, 15], [12, 17], [17, 18], [17, 19], [19, 20], [20, 21], [20, 22], [20, 23], [23, 24], [24, 25], [25, 26], [25, 27], [27, 28], [11, 2], [27, 19], [27, 7]], [[0, 1], [5, 6], [14, 16]], []], 'no...
N=C(N)SCc1cccc2c(=O)cc(-c3ccccc3)oc12
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.32946979717813, -0.0742795729402872, 12.32946979717813, 0.040337005300028705, 0.572086759409654, 310.37800000000004, 296.266, 310.07759868799997, 110, 0, 0.19282769368779404, -0.45549515603940094, 0.45549515603940094, 0.19282769368779404, 1.1363636363636365, 1.9090909090909092, 2.6363636363636362, 2.163829866132039...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 12], [13, 14], [15, 16], [17, 18], [13, 20], [20, 21], [21, 5], [19, 14]], [[0, 1], [5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [21, 9]], []], 'node_types': ['N', 'C', 'N', 'S', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
S=C(Nc1ccc2c[nH]nc2c1)Nc1ccc2c[nH]nc2c1
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.3436815003779286, 0.5183068783068785, 5.3436815003779286, 0.5183068783068785, 0.4274064487177597, 308.37, 296.274, 308.084415384, 108, 0, 0.17476813351967252, -0.3324117882645, 0.3324117882645, 0.17476813351967252, 0.8181818181818182, 1.3181818181818181, 1.8181818181818181, 1.5088621777748283, 892.165250509433, 14.9...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [1, 12], [12, 13], [13, 14], [15, 16], [17, 18], [18, 19], [20, 21], [10, 6], [20, 16]], [[0, 1], [4, 5], [6, 7], [9, 10], [14, 15], [16, 17], [19, 20], [11, 3], [21, 13]], []], 'node_types': ['S', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'N...
c1csc(CNc2cc(-c3ccoc3)ncn2)c1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.048502341146641, 0.7772885959939531, 5.048502341146641, 0.7772885959939531, 0.7778018861013658, 257.318, 246.22999999999996, 257.062282972, 90, 0, 0.12974857108823823, -0.4719042288984166, 0.4719042288984166, 0.12974857108823823, 1.2777777777777777, 2.2777777777777777, 3.0555555555555554, 1.749758993055599, 604.9751...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [12, 13], [14, 15], [17, 0], [16, 6]], [[0, 1], [6, 7], [10, 11], [8, 14], [15, 16], [3, 17], [13, 9]], []], 'node_types': ['C', 'C', 'S', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'N', 'C', 'N', 'C'], 'node_fe...
CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[12.228381440539177, -3.508339592781559, 12.228381440539177, 0.06817483938019597, 0.9076419307379257, 324.4020000000001, 304.242, 324.11437811999997, 120, 0, 0.21372649922196943, -0.48473155855655636, 0.48473155855655636, 0.21372649922196943, 1.4545454545454546, 2.090909090909091, 2.6363636363636362, 2.6363428490228547...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 5], [5, 6], [5, 7], [7, 8], [9, 10], [10, 11], [13, 14], [15, 16], [16, 17], [17, 18], [17, 19], [17, 20], [20, 21], [20, 7], [15, 8]], [[2, 3], [2, 4], [8, 9], [10, 13], [14, 15]], [[11, 12]]], 'node_types': ['C', 'C', 'S', 'O', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C'...
CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)CC(=NO[C@@H](C)CN3CCCCc4nc(C)c(C)cc43)[C@@H]1CC2
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.92954545221986, -1.0497893439930917, 10.92954545221986, 0.03661578650000008, 0.45335031444277457, 512.6510000000004, 472.3310000000003, 512.29987038, 202, 0, 0.1973704004534917, -0.4941643667912196, 0.4941643667912196, 0.1973704004534917, 1.162162162162162, 1.945945945945946, 2.7027027027027026, 1.3570599286946798,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [6, 9], [9, 10], [10, 11], [10, 12], [12, 13], [12, 14], [14, 15], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [27, 28], [28, 29], [30, 31], [30, 32], [15, 34], [34, 35], [35, 36], [7, 2], [34, ...
COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
0
CHEMBL1614110
10,000
5
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.92208210513638, -0.6565027399848817, 12.92208210513638, 0.04572425883933895, 0.8445739153139799, 343.35400000000004, 325.2100000000001, 343.121986276, 130, 0, 0.4125974577817485, -0.46878302665663224, 0.46878302665663224, 0.4125974577817485, 1.12, 1.8, 2.44, 1.7056025919195914, 747.779226391668, 17.811190308942127,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 11], [11, 12], [13, 14], [15, 16], [15, 17], [7, 19], [20, 21], [22, 23], [6, 4], [18, 12], [24, 19]], [[2, 3], [9, 10], [12, 13], [14, 15], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'O', 'C', 'O', 'C', 'C'...
Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.273721726935769, -0.28842141177458624, 13.273721726935769, 0.19761240349624187, 0.5742392441280129, 331.35, 317.23800000000006, 331.112090288, 122, 0, 0.13803231074143033, -0.5079662136116391, 0.5079662136116391, 0.13803231074143033, 0.76, 1.4, 2.08, 1.8852937284635265, 993.5629329483602, 17.225403871315223, 13.147...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [11, 13], [15, 16], [17, 18], [19, 20], [15, 22], [4, 23], [24, 1], [22, 5], [14, 8], [21, 16]], [[1, 2], [3, 4], [5, 6], [8, 9], [10, 11], [13, 14], [7, 15], [16, 17], [18, 19], [20, 21], [23, 24]], []], 'node_types': ['O', 'C', 'C', 'C',...
CC(C)[C@](N)(C(=O)O)c1ccccc1
0
CHEMBL1614110
7,943.3
5.099999
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.138151927437642, -1.2904166666666668, 11.138151927437642, 0.150555555555556, 0.7656545930224447, 193.246, 178.12599999999998, 193.11027872, 76, 0, 0.32810905491106007, -0.47960983712182537, 0.47960983712182537, 0.32810905491106007, 1.3571428571428572, 1.8571428571428572, 2.2142857142857144, 3.1979192117029807, 321....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [3, 5], [5, 7], [3, 8], [9, 10], [11, 12], [13, 8]], [[5, 6], [8, 9], [10, 11], [12, 13]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ...
Oc1ccccc1CNCc1ccccc1O
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[9.572918398841018, 0.2891514970185607, 9.572918398841018, 0.2891514970185607, 0.7541572061885491, 229.279, 214.15899999999996, 229.11027872, 88, 0, 0.11956278504094936, -0.5076239809239399, 0.5076239809239399, 0.11956278504094936, 0.7058823529411765, 1.1176470588235294, 1.5294117647058822, 1.9253337901512144, 451.5858...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [6, 1], [15, 10]], [[1, 2], [3, 4], [5, 6], [10, 11], [12, 13], [14, 15]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O'], 'node_features': [[0.0, 0.0, 0...
CN(C)c1ccc(-c2cncnc2NCc2cccnc2)cc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.374625220458554, 0.6742407564877803, 4.374625220458554, 0.6742407564877803, 0.7841552273224663, 305.385, 286.233, 305.164045608, 116, 0, 0.13703813284577926, -0.37766090526598173, 0.37766090526598173, 0.13703813284577926, 1.0, 1.826086956521739, 2.5217391304347827, 1.8245310419580065, 753.8804253036801, 16.070703332...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [6, 21], [22, 3], [12, 7], [20, 15]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N...
CC[C@H](C(=O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.720544690098261, -6.001144652305367, 12.720544690098261, 0.26039351851851866, 0.6764360526670807, 320.2539999999999, 310.1739999999999, 320.03056988, 114, 0, 0.4265231734696177, -0.3730473219900121, 0.4265231734696177, 0.3730473219900121, 1.25, 1.75, 2.05, 3.3460752830871225, 448.2481665636962, 15.767584713501616, ...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [6, 7], [8, 9], [2, 10], [10, 11], [10, 12], [12, 13], [12, 14], [12, 15], [10, 16], [16, 17], [16, 18], [16, 19], [9, 5]], [[3, 4], [5, 6], [7, 8]], []], 'node_types': ['C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'S', 'C', 'O', 'C', 'F', 'F', 'F', 'C', 'F', 'F', '...
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.574097694633409, -0.7878955656336613, 12.574097694633409, 0.20555419956048282, 0.7310099839414338, 384.259, 365.1070000000001, 383.069113448, 134, 0, 0.33600781077594877, -0.46848840662640423, 0.46848840662640423, 0.33600781077594877, 1.24, 1.92, 2.52, 2.7237229052442777, 770.3396123212311, 18.723250160202095, 14.4...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [6, 7], [6, 8], [9, 10], [9, 11], [11, 12], [12, 14], [14, 15], [11, 16], [16, 17], [18, 19], [20, 21], [21, 22], [23, 24], [16, 5], [23, 17]], [[3, 4], [5, 6], [8, 9], [12, 13], [17, 18], [19, 20], [21, 23]], []], 'node_types': ['C', 'C', 'O', 'C', 'O', 'C', 'C', '...
NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.472127661249685, -3.529717904908875, 12.472127661249685, 0.27264647371294237, 0.724134213094239, 340.87600000000003, 319.7080000000001, 340.101226592, 120, 0, 0.24068051314172798, -0.33047350393784647, 0.33047350393784647, 0.24068051314172798, 0.9545454545454546, 1.6363636363636365, 2.409090909090909, 2.11399968998...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 11], [12, 13], [14, 15], [16, 17], [16, 18], [19, 20], [21, 11], [21, 15]], [[8, 9], [8, 10], [11, 12], [13, 14], [15, 16], [18, 19], [20, 21]], []], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'S', 'O', 'O', 'C', 'C', ...
O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.84685645811697, -0.6298518393007062, 13.84685645811697, 0.016383025162457487, 0.39314834954321654, 503.59300000000013, 472.3450000000003, 503.23843367200004, 192, 0, 0.24982988375261722, -0.33883406737148025, 0.33883406737148025, 0.24982988375261722, 0.8648648648648649, 1.5945945945945945, 2.2972972972972974, 1.236...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [8, 11], [11, 13], [13, 14], [14, 15], [16, 17], [18, 19], [19, 20], [13, 22], [22, 23], [23, 24], [25, 26], [27, 28], [1, 30], [31, 32], [33, 34], [33, 35], [10, 5], [21, 15], [29, 24], [36, 30], [23, 8]], [[0, 1], [11, 12],...
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.53867644148842, -3.6891947806048626, 12.53867644148842, 0.12430816455049176, 0.672881017074317, 401.49200000000013, 378.3080000000001, 401.1521605960001, 148, 0, 0.26850607529618103, -0.3382607319823514, 0.3382607319823514, 0.26850607529618103, 0.8928571428571429, 1.5714285714285714, 2.2857142857142856, 1.235178897...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [19, 26], [26, 27], [11, 1], [27, 16], [7, 2], [25, 20]], [[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [8, 10], [20, 21], [22, 23], [24, 25]], []], 'no...
COc1ccccc1-c1nccc(N2CCN(C)CC2)n1
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.398883529689806, 0.7119241307634165, 5.398883529689806, 0.7119241307634165, 0.8608974070703462, 284.363, 264.203, 284.16371126, 110, 0, 0.1647479429149751, -0.4959912297616374, 0.4959912297616374, 0.1647479429149751, 1.0476190476190477, 1.8095238095238095, 2.5714285714285716, 1.8939565825367217, 608.7309009781976, 1...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [16, 18], [18, 19], [7, 2], [20, 8], [19, 13]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 20]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N...
CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.381443922623125, -0.024244078549182868, 12.381443922623125, 0.024244078549182868, 0.8835348446650706, 351.47600000000006, 326.27600000000007, 351.17289604000007, 132, 0, 0.3171100446434108, -0.3371846127985717, 0.3371846127985717, 0.3171100446434108, 1.2083333333333333, 1.9583333333333333, 2.5833333333333335, 1.579...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 16], [17, 18], [18, 19], [13, 21], [21, 22], [10, 23], [23, 6], [22, 10], [20, 16]], [[4, 5], [14, 15], [16, 17], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'O', 'N', ...
CC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.491029636414357, 0.23777881239731924, 11.491029636414357, 0.23777881239731924, 0.8343656095535177, 286.41900000000015, 260.21099999999996, 286.20451345199996, 114, 0, 0.21894257881376947, -0.3429011445055761, 0.3429011445055761, 0.21894257881376947, 1.0952380952380953, 1.8095238095238095, 2.4761904761904763, 1.5965...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [10, 18], [6, 19], [19, 20], [20, 3], [18, 6], [17, 12]], [[1, 2], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['C', 'C', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C...
Oc1c2c(c(O)n1Cc1ccc3c(c1)OCO3)[C@H]1[C@H](O)[C@H](O)CC(=NOCc3ccccc3)[C@@H]1CC2
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.247342605578952, -1.1029475729430651, 11.247342605578952, 0.03731807553419908, 0.40354289881553, 492.52800000000025, 464.3040000000003, 492.189651236, 188, 0, 0.2308003713729173, -0.49415655342143505, 0.49415655342143505, 0.2308003713729173, 0.9722222222222222, 1.7777777777777777, 2.611111111111111, 1.2940596474193...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [7, 8], [9, 10], [11, 12], [12, 14], [14, 15], [15, 16], [3, 17], [17, 18], [18, 19], [18, 20], [20, 21], [20, 22], [22, 23], [24, 25], [25, 26], [26, 27], [28, 29], [30, 31], [23, 33], [33, 34], [34, 35], [6, 1], [13, 8], [33, 17], [35, 2], [16, 11], [32, 2...
CNC[C@H](O)c1ccc(O)c(O)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[9.480601851851851, -0.6699074074074078, 9.480601851851851, 0.18017809901738446, 0.5101568892419974, 183.207, 170.10299999999995, 183.089543276, 72, 0, 0.15726145596040403, -0.5042598752600684, 0.5042598752600684, 0.15726145596040403, 1.3076923076923077, 2.0, 2.5384615384615383, 2.8351682624881787, 288.1883450849283, 9...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [3, 5], [6, 7], [8, 9], [8, 10], [10, 11], [12, 5]], [[5, 6], [7, 8], [10, 12]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'O', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ...
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.235292698353806, -0.4603246413532982, 13.235292698353806, 0.01160006302055172, 0.27543489322936127, 492.6190000000002, 460.36300000000034, 492.24129288399996, 188, 0, 0.4074712018584498, -0.44467757680627923, 0.44467757680627923, 0.4074712018584498, 0.8918918918918919, 1.5405405405405406, 2.27027027027027, 1.271536...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [1, 15], [15, 16], [16, 17], [17, 18], [17, 19], [19, 20], [20, 21], [21, 23], [23, 24], [24, 25], [26, 27], [28, 29], [19, 31], [32, 33], [34, 35], [14, 5], [17, 15], [30, 25], [36, 31], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10]...
CN1CCN(C(=O)Oc2c3nccnc3c(O)n2-c2ccc(Cl)cn2)CC1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.6652923175443, -0.5107716749251134, 12.6652923175443, 0.06421343537414992, 0.7158576469011126, 388.8150000000001, 371.6790000000001, 388.10506608400004, 140, 0, 0.41618978715382, -0.4925113666423512, 0.4925113666423512, 0.41618978715382, 1.1111111111111112, 1.8148148148148149, 2.4814814814814814, 1.7533006344813518...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [15, 17], [17, 18], [19, 20], [21, 22], [21, 23], [4, 25], [25, 26], [26, 1], [17, 8], [24, 18], [14, 9]], [[5, 6], [8, 9], [10, 11], [12, 13], [14, 15], [18, 19], [20, 21], [23, 24]], []], 'node_types':...
CN(C)CC/C=C1\c2ccccc2COc2ccccc21
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.981337159863946, 0.6371103395061729, 5.981337159863946, 0.6371103395061729, 0.8428637069733037, 279.383, 258.2149999999999, 279.162314292, 108, 0, 0.127143343491757, -0.4882394427370874, 0.4882394427370874, 0.127143343491757, 1.0, 1.7142857142857142, 2.5238095238095237, 2.0659497027232017, 608.6208590133427, 14.6564...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 6], [12, 7], [20, 15]], [[5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
COc1ccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c(OC)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[9.044675024042323, 0.543508125472411, 9.044675024042323, 0.543508125472411, 0.7337960357015976, 346.3900000000001, 328.2460000000001, 346.142975816, 130, 0, 0.1297218504854518, -0.496624429983504, 0.496624429983504, 0.1297218504854518, 1.0384615384615385, 1.9230769230769231, 2.6923076923076925, 1.783233870090929, 950....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [19, 20], [5, 22], [22, 23], [23, 24], [25, 2], [21, 8], [18, 11]], [[2, 3], [4, 5], [8, 9], [11, 12], [13, 14], [15, 18], [10, 19], [20, 21], [22, 25]], [[16, 17]]], 'node_types': ['C', 'O', 'C', 'C',...
CCOC(=O)C(=N)CC(C)C[PH](=O)(=O)O
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.989957955404384, -4.589182855498166, 10.989957955404384, 0.015254629629629646, 0.4061234788987503, 237.19199999999998, 221.06399999999996, 237.076609242, 88, 0, 0.35142405784329506, -0.4615250788263139, 0.4615250788263139, 0.35142405784329506, 1.5333333333333334, 2.066666666666667, 2.466666666666667, 4.130856059135...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 7], [7, 8], [8, 9], [8, 10], [10, 11], [11, 14]], [[3, 4], [5, 6], [11, 12], [11, 13]], []], 'node_types': ['C', 'C', 'O', 'C', 'O', 'C', 'N', 'C', 'C', 'C', 'C', 'P', 'O', 'O', 'O'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,...
C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.889364134542706, -3.4722685185185163, 12.889364134542706, 0.03625614134542765, 0.9034102652048523, 291.37600000000003, 274.24, 291.104147784, 106, 0, 0.24352106525511757, -0.3138346149689716, 0.3138346149689716, 0.24352106525511757, 1.35, 2.2, 3.0, 2.1379744058742682, 724.7813650368385, 14.164925939000156, 11.28194...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 10], [11, 12], [13, 14], [15, 16], [17, 18], [6, 1], [19, 10], [19, 14]], [[7, 8], [7, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'N', 'S', 'O', 'O', 'C', 'C', 'C', 'C', 'C', '...
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccoc5)cc34)c2c1
1
CHEMBL1614110
5,011.9
5.299998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.357337000331575, 0.7561650447215924, 5.357337000331575, 0.7561650447215924, 0.4291537865714453, 384.43900000000014, 364.27900000000017, 384.15862588, 144, 0, 0.13682148002614475, -0.4967429680665144, 0.4967429680665144, 0.13682148002614475, 1.0344827586206897, 2.0, 2.8620689655172415, 1.3868066144939493, 1275.036261...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [20, 21], [22, 23], [23, 24], [19, 25], [8, 27], [28, 2], [27, 5], [26, 12], [26, 16]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [18, 19], [21, 22], [25, 26], [27, 28]...
CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.52313237978295, -3.3687283927589813, 11.52313237978295, 0.4587051430612039, 0.5369716532338591, 391.45600000000013, 374.3200000000002, 391.110295784, 140, 0, 0.22931919576845605, -0.33950338974594235, 0.33950338974594235, 0.22931919576845605, 0.8571428571428571, 1.6428571428571428, 2.4285714285714284, 1.80998426440...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [20, 21], [22, 23], [24, 25], [27, 5], [26, 10], [19, 14], [25, 20]], [[1, 2], [1, 3], [5, 6], [7, 8], [10, 11], [14, 15], [16, 17], [18, 19], [12, 20], [21, 22], [23, 24], [25, 26], [9, 27]], []], '...
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.531635797637193, -0.7443338629197218, 10.531635797637193, 0.038071317778207714, 0.4136022576828499, 344.41100000000006, 320.21900000000005, 344.173607248, 134, 0, 0.21111418975234464, -0.5057738119339046, 0.5057738119339046, 0.21111418975234464, 1.2, 1.92, 2.56, 1.8840413786932881, 688.323489896161, 18.233840039752...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [7, 9], [9, 10], [10, 11], [11, 12], [11, 13], [14, 15], [16, 17], [16, 18], [18, 19], [19, 20], [5, 23], [24, 2], [22, 13]], [[2, 3], [4, 5], [13, 14], [15, 16], [20, 21], [18, 22], [23, 24]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', '...
CN(C)CCC=C1c2ccccc2CCc2ccccc21
0
CHEMBL1614110
7,943.3
5.099999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[2.41962962962963, 1.0882955404383976, 2.41962962962963, 1.0882955404383976, 0.8136783893547587, 277.411, 254.22699999999992, 277.183049736, 108, 0, 0.0010137632931433648, -0.30909168874709037, 0.30909168874709037, 0.0010137632931433648, 0.8571428571428571, 1.380952380952381, 1.9047619047619047, 2.0659497027232017, 602...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 6], [12, 7], [20, 15]], [[5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[13.467718496402128, -0.40873044397065983, 13.467718496402128, 0.002787855883093826, 0.7892132637983795, 420.4880000000001, 395.2880000000002, 420.19615426, 160, 0, 0.3213581201905339, -0.3386055970605861, 0.3386055970605861, 0.3213581201905339, 1.0, 1.7741935483870968, 2.5161290322580645, 1.3648492589812438, 1024.2345...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 20], [21, 22], [23, 24], [24, 25], [17, 27], [27, 28], [14, 29], [30, 2], [29, 10], [28, 14], [26, 20]], [[2, 3], [4, 5], [8, 9], [18, 19], [20, 21], [22, 23], [24,...
Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[14.070070413091319, -1.0112928657842077, 14.070070413091319, 0.1596185576822311, 0.3984357097738979, 508.62200000000024, 476.3660000000004, 508.247440884, 194, 0, 0.32634003570121084, -0.47970241736338726, 0.47970241736338726, 0.32634003570121084, 1.0, 1.631578947368421, 2.1842105263157894, 1.458739451622927, 1407.248...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 14], [11, 15], [15, 16], [16, 18], [18, 19], [20, 21], [22, 23], [18, 25], [26, 27], [28, 29], [15, 31], [32, 33], [34, 35], [35, 36], [35, 37], [34, 1], [9, 5], [24, 19], [30, 25], [31, 8]], [[1, 2], [6, 7], [8, 9],...
O=C(O)CN(CC(=O)O)c1ccccc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.529929610733182, -1.0554601284958423, 10.529929610733182, 0.32310185185185203, 0.7444764920608639, 209.20100000000002, 198.11299999999997, 209.068807832, 80, 0, 0.32261310478730343, -0.47992602445295984, 0.47992602445295984, 0.32261310478730343, 1.0, 1.4666666666666666, 1.8666666666666667, 2.8051070560609115, 333.6...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 8], [4, 9], [10, 11], [12, 13], [14, 9]], [[0, 1], [6, 7], [9, 10], [11, 12], [13, 14]], []], 'node_types': ['O', 'C', 'O', 'C', 'N', 'C', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ...
COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccs3)c2=O)cc1
0
CHEMBL1614110
7,943.3
5.099999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.23631432665659, -0.22053713151927412, 13.23631432665659, 0.19521024683723143, 0.5295927075286004, 380.42900000000003, 364.3010000000001, 380.09431137199994, 136, 0, 0.31769149516630885, -0.49676780271876403, 0.49676780271876403, 0.31769149516630885, 1.0740740740740742, 1.8888888888888888, 2.5555555555555554, 1.9418...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [11, 14], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 23], [5, 25], [26, 2], [23, 6], [15, 8], [22, 18]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [14, 15], [18, 19], [20, 21], [23, 24], [25, 26]], []], 'node_types':...
C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
1
CHEMBL1614110
501.2
6.299989
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.60997905491908, -0.5173395003598833, 10.60997905491908, 0.09001679684219321, 0.8793321565506861, 325.45200000000006, 298.23600000000005, 325.20417910400005, 128, 0, 0.11509812252331941, -0.5079666181604584, 0.5079666181604584, 0.11509812252331941, 1.0, 1.625, 2.25, 1.5264429830796686, 618.0468211988789, 16.94094682...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [2, 4], [5, 6], [7, 8], [7, 9], [1, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 22], [22, 23], [10, 4], [23, 11], [21, 16]], [[4, 5], [6, 7], [9, 10], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'O', 'C', 'C', 'C', '...
COc1cccc(-c2cncnc2NCc2ccccc2)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.284273552408924, 0.7170851442428823, 5.284273552408924, 0.7170851442428823, 0.7771440882495365, 291.354, 274.218, 291.137162164, 110, 0, 0.13703955549896488, -0.4967454498605455, 0.4967454498605455, 0.13703955549896488, 1.0454545454545454, 1.9090909090909092, 2.727272727272727, 1.8600264969244078, 744.0807936851664,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [21, 2], [12, 7], [20, 15]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [19, 20], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N...
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.028053508440413, -0.46006807970101593, 12.028053508440413, 0.05573990089863101, 0.3298283949017812, 322.364, 304.22, 322.131742436, 122, 0, 0.2614539244467741, -0.5042596318723944, 0.5042596318723944, 0.2614539244467741, 1.125, 1.875, 2.5416666666666665, 1.9003495963071293, 776.9440640564098, 17.363596551749424, 13...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [7, 9], [9, 10], [2, 12], [12, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [11, 4], [23, 18]], [[2, 3], [4, 5], [6, 7], [9, 11], [12, 13], [18, 19], [20, 21], [22, 23]], [[0, 1]]], 'node_types': ['N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C',...
CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
1
CHEMBL1614110
31.6
7.500313
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[3.4901865499286133, 0.7147741874527584, 3.4901865499286133, 0.7147741874527584, 0.9085285470025662, 314.4980000000001, 288.29, 314.18166983199995, 118, 0, 0.04592148806251048, -0.3608804645839768, 0.3608804645839768, 0.04592148806251048, 1.3636363636363635, 2.272727272727273, 3.090909090909091, 1.7510761828559733, 662...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [5, 9], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [18, 20], [20, 21], [21, 3], [21, 10], [19, 11]], [[11, 12], [13, 14], [17, 18], [19, 15]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'C', 'S', 'C', ...
c1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
1
CHEMBL1614110
501.2
6.299989
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.500103328278694, 0.27569554878301683, 5.500103328278694, 0.27569554878301683, 0.5779740030961356, 355.3970000000001, 338.26100000000014, 355.132076784, 132, 0, 0.2308006639394311, -0.45359507145224215, 0.45359507145224215, 0.2308006639394311, 0.8148148148148148, 1.6296296296296295, 2.5555555555555554, 1.503610508933...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [18, 20], [20, 21], [21, 22], [13, 23], [3, 25], [26, 0], [24, 6], [24, 10], [19, 14], [22, 17]], [[0, 1], [2, 3], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [23, 24], [25, 26]], []], 'n...
COc1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.884496252204585, -0.04010723733937982, 12.884496252204585, 0.04010723733937982, 0.7207827231160668, 322.3680000000001, 304.22400000000005, 322.142975816, 122, 0, 0.31769147263038205, -0.46673355566453245, 0.46673355566453245, 0.31769147263038205, 1.1666666666666667, 1.9583333333333333, 2.6666666666666665, 1.7590815...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [7, 16], [16, 18], [18, 19], [19, 20], [20, 21], [18, 22], [23, 2], [22, 5], [15, 10], [21, 19]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [22, 23]], []], 'node_types': ['C', 'O', 'C', 'N', 'C', 'C...
O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.365336163347944, -0.22197080967373162, 12.365336163347944, 0.22197080967373162, 0.821419245352968, 351.45, 326.25000000000006, 351.19467704000004, 136, 0, 0.41472659150268937, -0.41020937890088777, 0.41472659150268937, 0.41020937890088777, 0.8846153846153846, 1.5, 2.1538461538461537, 1.2908331278211862, 717.4361139...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [12, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [17, 24], [24, 25], [8, 3], [14, 9], [23, 18], [25, 12]], [[0, 1], [3, 4], [5, 6], [7, 8], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['O', 'C...
CCOC(=O)OCC1OC(C#Cc2ccccc2)C=CC1Oc1cccc(N(C)C)c1
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[11.670236843248727, -0.7352519042638994, 11.670236843248727, 0.00919816074577895, 0.3985319480039597, 421.49300000000017, 394.2770000000002, 421.188922964, 162, 0, 0.5078445961795487, -0.48341365058839586, 0.5078445961795487, 0.48341365058839586, 1.064516129032258, 1.8709677419354838, 2.6129032258064515, 1.74030037323...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [9, 18], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [26, 27], [27, 28], [27, 29], [20, 7], [30, 22], [17, 12]], [[3, 4], [12, 13], [14, 15], [16, 17], [18, 19], [22, 23], [24, 25], [26, 30...
CCN(CC)C(=O)N[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
1
CHEMBL1614110
15.8
7.801343
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.479193935290166, 0.067779195011338, 12.479193935290166, 0.067779195011338, 0.9025268953741734, 340.4710000000002, 312.247, 340.226311516, 134, 0, 0.3171363633653097, -0.36088046456122114, 0.36088046456122114, 0.3171363633653097, 1.36, 2.16, 2.92, 1.5977329408466185, 779.0941759277175, 17.551677284948283, 15.3796612...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 7], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [18, 20], [20, 21], [21, 22], [22, 23], [22, 24], [24, 8], [21, 10], [19, 11]], [[5, 6], [11, 12], [13, 14], [17, 18], [19, 15]], []], 'node_types': ['C', 'C', 'N', ...
COC(=O)C=CC[C@@H](C)[C@@H](C=NOC[C@@H](O)COCc1ccco1)OC
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.02347468976583, -0.8022961182156505, 11.02347468976583, 0.0016998402130981027, 0.24536941856375646, 369.41400000000016, 342.1980000000001, 369.178752204, 146, 0, 0.3296396512745005, -0.46689838219545443, 0.46689838219545443, 0.3296396512745005, 1.3846153846153846, 2.1923076923076925, 2.8461538461538463, 2.217155798...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [6, 7], [7, 8], [7, 9], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [17, 18], [18, 19], [20, 21], [22, 23], [9, 24], [24, 25], [23, 19]], [[2, 3], [4, 5], [10, 11], [19, 20], [21, 22]], []], 'node_types': ['C', 'O', 'C', 'O', 'C', 'C', 'C', ...
CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.404060098576467, 0.0367025699168555, 4.404060098576467, 0.0367025699168555, 0.6137134671655233, 320.321, 302.177, 319.006403676, 90, 0, 0.057440081709995656, -0.3105914070390113, 0.3105914070390113, 0.057440081709995656, 1.375, 1.9375, 2.375, 2.930332185636845, 324.29557464185643, 12.181798275874712, 9.8272844861077...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [3, 5], [3, 6], [6, 7], [7, 8], [6, 9], [10, 11], [12, 13], [12, 14], [15, 9]], [[9, 10], [11, 12], [14, 15]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'C', 'S', 'S', 'C', 'C', 'C', 'C', 'Br', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0,...
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.320547197655229, -0.3134699101357439, 13.320547197655229, 0.18873866213151902, 0.4946475033414154, 403.4610000000001, 381.28500000000014, 403.18083854400004, 152, 0, 0.2737226349837183, -0.3468859924245551, 0.3468859924245551, 0.2737226349837183, 0.9333333333333333, 1.6666666666666667, 2.3666666666666667, 1.7877468...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [8, 17], [17, 19], [19, 20], [20, 21], [22, 23], [24, 25], [24, 26], [19, 28], [29, 3], [28, 6], [16, 11], [27, 21]], [[3, 4], [5, 6], [7, 8], [11, 12], [13, 14], [15, 16], [17, 18], [21, 22], [23, 24], [26, 27]...
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
1
CHEMBL1614110
5,011.9
5.299998
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.470292926370353, -0.25259604777785616, 13.470292926370353, 0.029895816250745666, 0.41405591572280864, 491.6260000000002, 456.3460000000003, 491.27481918, 190, 0, 0.2380680667140203, -0.3244845917244529, 0.3244845917244529, 0.2380680667140203, 0.8055555555555556, 1.3055555555555556, 1.8333333333333333, 1.25235403519...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [7, 8], [8, 9], [9, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [23, 25], [19, 27], [28, 29], [30, 31], [30, 32], [15, 34], [34, 35], [7, 1], [35, 12], [26, 20], [33, 27]], [[1, 2], [3, 4], [5, 7...
NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
0
CHEMBL1614110
7,943.3
5.099999
=
A
[0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 11, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, ...
[13.84750747135192, -1.1924596042185958, 13.84750747135192, 0.0770586955268171, 0.060009351360433984, 802.9709999999999, 740.4749999999999, 802.458890184, 318, 0, 0.3049280447529243, -0.4812294269234361, 0.4812294269234361, 0.3049280447529243, 0.7192982456140351, 1.3333333333333333, 1.9649122807017543, 1.62956382367229...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 17], [17, 18], [18, 19], [19, 20], [20, 22], [22, 23], [23, 24], [24, 25], [25, 26], [26, 28], [23, 29], [29, 30], [30, 32], [18, 33], [33, 34], [35, 36], [37, 38], [4, 4...
CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccnc2)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.420709155370538, -3.3363181068387147, 11.420709155370538, 0.4880207732516535, 0.7051450889487737, 355.4230000000001, 338.28700000000015, 355.110295784, 128, 0, 0.22931918185736405, -0.36532090300341963, 0.36532090300341963, 0.22931918185736405, 1.08, 1.96, 2.72, 1.8649528324029065, 961.5369317027062, 17.70045984493...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [24, 5], [15, 10], [23, 18]], [[1, 2], [1, 3], [5, 6], [7, 8], [10, 11], [12, 13], [14, 15], [18, 19], [20, 21], [22, 23], [9, 24]], []], 'node_types': ['C', 'S', 'O', 'O', 'N', '...
CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
1
CHEMBL1614110
316.2
6.500038
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.495299228889596, -0.4954767153775077, 12.495299228889596, 0.03876620174697076, 0.6720580391598658, 385.4850000000002, 362.30100000000016, 385.13477921599997, 142, 0, 0.32524283680014615, -0.45950340946396656, 0.45950340946396656, 0.32524283680014615, 0.9629629629629629, 1.5555555555555556, 2.1481481481481484, 1.838...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [5, 13], [13, 15], [15, 16], [16, 17], [17, 19], [19, 20], [20, 21], [22, 23], [24, 25], [12, 7], [26, 21]], [[1, 2], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [21, 22], [23, 24], [25, 26]], []], 'node_types': ['C', 'C', 'O', '...
CC(=O)OC[C@@H]1O[C@@H](ON=C2C[C@@H](O)[C@@H](O)[C@@H]3c4c(c(O)n(-c5ccc(F)cc5F)c4O)CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[14.753669768622323, -1.6762104363633388, 14.753669768622323, 0.008075983882435134, 0.17284812414806866, 710.6360000000002, 674.3480000000002, 710.2134602720001, 272, 0, 0.30277500544951097, -0.49391882143904137, 0.49391882143904137, 0.30277500544951097, 0.92, 1.56, 2.18, 1.5134628360098519, 1694.738863566712, 36.60120...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [12, 13], [12, 14], [14, 15], [14, 16], [16, 17], [17, 18], [19, 20], [19, 21], [21, 22], [23, 24], [25, 26], [25, 27], [28, 29], [21, 30], [30, 31], [18, 32], [32, 33], [33, 34], [7, 35], [35, 36], [36, 37], [37, ...
NNCCc1ccccc1
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.126354875283447, 0.8373148148148148, 5.126354875283447, 0.8373148148148148, 0.4737324261638871, 136.19799999999998, 124.10199999999998, 136.100048384, 54, 0, 0.01378626140142497, -0.2714516418420235, 0.2714516418420235, 0.01378626140142497, 1.2, 1.9, 2.5, 2.4265223465879537, 171.872282370036, 7.234204518682008, 5.87...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 4]], [[4, 5], [6, 7], [8, 9]], []], 'node_types': ['N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, ...
COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@H]1CO2
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.333797348196073, -0.40541006383726175, 13.333797348196073, 0.27976475015623326, 0.29955237900552767, 555.6600000000001, 526.4280000000003, 555.194025408, 204, 0, 0.3284380142583348, -0.49632122443564863, 0.49632122443564863, 0.3284380142583348, 1.075, 1.925, 2.775, 1.0478475372660925, 1815.5672175824197, 27.2166032...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 18], [18, 19], [20, 21], [21, 22], [23, 24], [25, 26], [27, 28], [29, 30], [25, 32], [20, 34], [10, 36], [36, 37], [37, 38], [38, 39], [7, 2], [37, 8], [39, 6], [34, 15], [33, ...
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@@H]2SC1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.481826747687137, -1.2649803747113044, 12.481826747687137, 0.129472772197339, 0.3656398276309724, 423.4720000000001, 406.3360000000001, 423.05587726400006, 148, 0, 0.35226095817634395, -0.47655945077468476, 0.47655945077468476, 0.35226095817634395, 1.3928571428571428, 2.107142857142857, 2.75, 1.6200861757092353, 844...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [6, 7], [7, 9], [6, 10], [10, 11], [11, 13], [13, 14], [14, 15], [15, 17], [17, 18], [18, 19], [20, 21], [22, 23], [13, 25], [25, 26], [26, 27], [27, 5], [25, 10], [24, 19]], [[1, 2], [5, 6], [7, 8], [11, 12], [15, 16], [19, 20], [21, 22], [23, 24]], []], 'node_type...
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
0
CHEMBL1614110
10,000
5
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.11946565935067, -0.3017756776085596, 11.11946565935067, 0.3017756776085596, 0.5925570707970831, 279.38, 254.17999999999995, 279.18344366, 112, 0, 0.30753375110061526, -0.4919487778748352, 0.4919487778748352, 0.30753375110061526, 1.25, 1.9, 2.4, 2.9804889595015727, 467.03494352616474, 15.284092571446669, 13.31822283...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [5, 6], [6, 7], [7, 8], [7, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [14, 16], [10, 17], [18, 19], [18, 4]], [[1, 2], [4, 5], [6, 10], [17, 18]], []], 'node_types': ['C', 'C', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', 'C', 'C', 'C', 'C', ...
CC(C)CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
1
CHEMBL1614110
1,000
6
=
A
[0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.749462183939997, -3.3211223670993237, 12.749462183939997, 0.37121763983371125, 0.8371091941936399, 350.5280000000001, 320.2880000000001, 350.2027992, 134, 0, 0.2425650686838442, -0.3030411024923446, 0.3030411024923446, 0.2425650686838442, 0.9583333333333334, 1.5, 2.0416666666666665, 1.586181556798595, 624.590450897...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [13, 16], [17, 18], [19, 20], [12, 22], [22, 23], [9, 4], [21, 16], [23, 7]], [[13, 14], [13, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C...
COc1ccc(COC(=O)NN=C2C[C@@H](O)[C@@H](O)[C@@H]3c4c(c(O)n(-c5cccc(Oc6ccccc6)c5)c4O)CC[C@H]23)cc1
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.42466561648545, -1.2278501433562001, 12.42466561648545, 0.02349910128044863, 0.19087175120906685, 599.6400000000002, 566.3760000000003, 599.226765016, 228, 0, 0.4275655393981152, -0.496768183268781, 0.496768183268781, 0.4275655393981152, 0.9545454545454546, 1.7045454545454546, 2.4545454545454546, 1.2282264868057235...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [8, 10], [10, 11], [12, 13], [13, 14], [14, 15], [14, 16], [16, 17], [16, 18], [18, 19], [19, 20], [21, 22], [21, 23], [23, 24], [25, 26], [27, 28], [28, 29], [29, 30], [31, 32], [33, 34], [23, 37], [37, 38], [20, 39], [39, 40], [40, 41], [5, 42], [4...
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@]23C[C@@]2(C(=O)O)[C@]2(C(=O)O)CCC3=C3CCC[C@@]312
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.621080404383974, -1.7416435185185177, 12.621080404383974, 0.07473781179138306, 0.5451477037104474, 362.33400000000023, 344.1900000000001, 362.100167536, 138, 0, 0.31130477931076855, -0.4809825239157578, 0.4809825239157578, 0.31130477931076855, 0.7307692307692307, 1.2692307692307692, 1.8076923076923077, 1.9668610335...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 7], [4, 8], [8, 9], [9, 10], [10, 11], [11, 13], [10, 14], [14, 15], [15, 17], [14, 18], [18, 19], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [25, 3], [10, 8], [25, 14], [20, 8], [25, 21]], [[0, 1], [5, 6], [11, 12], [15, 16], [20, 21]], []], 'node_types'...
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
1
CHEMBL1614110
1,000
6
=
A
[0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.271381624516719, -4.331191156594036, 13.271381624516719, 0.5876862688244364, 0.7094782580960448, 407.50500000000017, 383.31300000000005, 407.164303428, 150, 0, 0.41598698505793, -0.3395810924987042, 0.41598698505793, 0.3395810924987042, 0.8928571428571429, 1.6071428571428572, 2.357142857142857, 1.5496001153747445, ...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [17, 18], [19, 20], [20, 21], [20, 22], [20, 23], [19, 24], [4, 26], [26, 27], [27, 1], [25, 8], [14, 9], [25, 16]], [[9, 10], [11, 12], [13, 14], [16, 17], [18, 19], [24, 25]], []], 'no...
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.904009275006299, 0.20344434996220695, 10.904009275006299, 0.20344434996220695, 0.9292381604843144, 341.40700000000015, 318.22300000000007, 341.16270821600006, 132, 0, 0.16553546987401987, -0.5038185338853868, 0.5038185338853868, 0.16553546987401987, 0.96, 1.6, 2.28, 2.0459088623777193, 846.320289723192, 17.71481399...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [5, 10], [11, 12], [11, 13], [13, 14], [14, 15], [16, 17], [18, 19], [19, 20], [19, 21], [21, 22], [21, 23], [23, 24], [7, 2], [18, 10], [20, 4], [24, 17]], [[2, 3], [4, 5], [6, 7], [10, 11], [13, 16], [17, 18]], []], 'node_types': ['C', 'O', 'C', 'C...
O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1
1
CHEMBL1614110
794.3
6.100015
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.909095017636684, 0.11584750566893476, 12.909095017636684, 0.11584750566893476, 0.24562081851154965, 348.42500000000007, 330.2810000000001, 348.13829061609, 128, 0, 0.22703910847622186, -0.28699024858954747, 0.28699024858954747, 0.22703910847622186, 0.6666666666666666, 1.3333333333333333, 2.185185185185185, 1.532538...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [1, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [24, 25], [12, 3], [26, 13], [11, 6], [25, 16], [24, 19]], [[0, 1], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26]], []], 'n...
CN1CCN(c2ncncc2-c2ccccc2Cl)CC1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.3105300628481835, 0.7339606428991353, 6.3105300628481835, 0.7339606428991353, 0.8500509601716482, 288.7820000000001, 271.646, 288.114174224, 104, 0, 0.1395030265681143, -0.35343606770068053, 0.35343606770068053, 0.1395030265681143, 1.05, 1.8, 2.55, 1.98691364774995, 593.9323142077006, 13.94938298937633, 11.459347594...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [4, 18], [18, 19], [19, 1], [10, 5], [16, 11]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
COc1cccc(-c2cc(NCc3cccc(C)c3)ncn2)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.264071306999108, 0.732385046611237, 5.264071306999108, 0.732385046611237, 0.7715380713898681, 305.381, 286.229, 305.152812228, 116, 0, 0.12971967169299312, -0.49674448336054594, 0.49674448336054594, 0.12971967169299312, 1.0, 1.8695652173913044, 2.6956521739130435, 1.7661981957570128, 801.8779800160173, 16.0707033329...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 17], [19, 20], [22, 2], [21, 7], [18, 12]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 18], [9, 19], [20, 21], [6, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
Cc1ccc(S(=O)(=O)O[C@H]2CN3CCC2CC3)cc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.247271352985639, -3.625787037037036, 12.247271352985639, 0.17240457294028788, 0.7925992868802173, 281.37699999999995, 262.22499999999997, 281.108564468, 104, 0, 0.2967928822965981, -0.300673546908316, 0.300673546908316, 0.2967928822965981, 1.1578947368421053, 1.7894736842105263, 2.3157894736842106, 1.76436785249910...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [4, 17], [18, 1], [14, 9], [16, 11]], [[1, 2], [3, 4], [5, 6], [5, 7], [17, 18]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'S', 'O', 'O', 'O', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C...
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
1
CHEMBL1614110
2,511.9
5.599998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.208828376515214, 0.7983710212480057, 6.208828376515214, 0.7983710212480057, 0.6542213588943052, 315.869, 297.725, 315.084848256, 108, 0, 0.041247051078904126, -0.30909168871589165, 0.30909168871589165, 0.041247051078904126, 1.0476190476190477, 1.8095238095238095, 2.619047619047619, 2.062890975135638, 691.36772375961...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [17, 18], [17, 19], [20, 6], [12, 7], [20, 14]], [[5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.822554606280672, 0.07437178291886104, 12.822554606280672, 0.07437178291886104, 0.8285992025273928, 354.454, 328.24600000000004, 354.205576072, 138, 0, 0.25886590025429923, -0.37140531219992595, 0.37140531219992595, 0.25886590025429923, 1.0384615384615385, 1.6538461538461537, 2.230769230769231, 1.36149655643425, 748...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [6, 7], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [12, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [17, 24], [24, 25], [6, 1], [14, 9], [23, 18], [25, 12]], [[1, 2], [4, 6], [7, 8], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C...
O=c1[nH]c(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)nc(=S)[nH]1
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.26629204040219, -0.4566066529492454, 11.26629204040219, 0.07464334705075482, 0.30084441175659915, 423.56100000000015, 419.52900000000005, 420.823842148, 112, 0, 0.3265798504753783, -0.28637262148529374, 0.3265798504753783, 0.28637262148529374, 0.9523809523809523, 1.4761904761904763, 2.0, 2.3652475527852186, 762.061...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [7, 9], [9, 10], [11, 12], [11, 13], [13, 14], [15, 16], [17, 18], [18, 20], [20, 1], [15, 6]], [[0, 1], [6, 7], [9, 11], [13, 15], [3, 17], [18, 19]], []], 'node_types': ['O', 'C', 'N', 'C', 'S', 'C', 'C', 'C', 'Cl', 'C', 'Cl', 'C', 'Cl', 'C', 'Cl',...
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.053280186613666, 0.32625678228897925, 10.053280186613666, 0.32625678228897925, 0.47827561422397663, 475.63300000000027, 438.3370000000003, 475.28349204400007, 186, 0, 0.16056747415769088, -0.5079413879695962, 0.5079413879695962, 0.16056747415769088, 1.0571428571428572, 1.8857142857142857, 2.6857142857142855, 1.3021...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [13, 14], [12, 15], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [27, 28], [29, 30], [31, 32], [31, 33], [19, 2], [26, 21], [34, 28], [17, 4], [34, 25...
C[C@H]1CC(C)(C)C[C@@](OCCN2CCCCC2)(c2ccccc2)C1
1
CHEMBL1614110
631
6.199971
=
A
[0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0...
[6.723756141345428, -0.0989945908919121, 6.723756141345428, 0.0989945908919121, 0.7331049833510601, 329.52799999999996, 294.24800000000005, 329.27186474, 134, 0, 0.09391156132641701, -0.368935775007985, 0.368935775007985, 0.09391156132641701, 1.0416666666666667, 1.75, 2.4166666666666665, 1.7232996588852516, 505.9610168...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [3, 5], [3, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [7, 17], [18, 19], [20, 21], [7, 23], [23, 1], [16, 11], [22, 17]], [[17, 18], [19, 20], [21, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
0
CHEMBL1614110
31,622.8
4.5
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[9.47354680793891, -0.07884743686781981, 9.47354680793891, 0.0358302136409101, 0.5756719627819336, 354.4580000000001, 328.25000000000006, 354.216809452, 138, 0, 0.226584694111752, -0.3942429776457718, 0.3942429776457718, 0.226584694111752, 1.1538461538461537, 1.9230769230769231, 2.576923076923077, 1.9582850725998515, 8...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [17, 18], [19, 20], [20, 21], [21, 22], [21, 23], [20, 24], [25, 6], [16, 11], [24, 17]], [[6, 7], [11, 12], [13, 14], [15, 16], [8, 17], [18, 19], [24, 25]], []], 'node_types': ['C', 'C', 'C', '...
Cc1ccc(OC2C(O)COC2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1
1
CHEMBL1614110
6,309.6
5.199998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[10.181528181582674, -0.6584678462665752, 10.181528181582674, 0.13786818985464455, 0.8068239200617037, 376.4960000000001, 348.2720000000001, 376.20384475599997, 146, 0, 0.15630625716083754, -0.4845538317151498, 0.4845538317151498, 0.15630625716083754, 1.0714285714285714, 1.75, 2.392857142857143, 1.6282355613699873, 861...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [7, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [20, 21], [20, 22], [20, 23], [19, 24], [4, 26], [27, 1], [11, 6], [25, 16]], [[1, 2], [3, 4], [12, 13], [16, 17], [18, 19], [24, 25], [26, 27]], [[14, 15]]], 'node_types': ...
C[N+]1(C)CCc2cc3c(cc2[C@@H]1c1c(O)oc2c4c(ccc12)OCO4)OCO3
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.84017471340388, -0.11123015873015873, 10.84017471340388, 0.08276218820861625, 0.6513917998870512, 382.39200000000017, 362.2320000000001, 382.12851378008986, 144, 0, 0.29251100909276523, -0.4803008324580823, 0.4803008324580823, 0.29251100909276523, 0.9642857142857143, 1.7142857142857142, 2.5714285714285716, 1.614176...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [13, 15], [15, 16], [17, 18], [19, 20], [18, 22], [22, 23], [23, 24], [8, 25], [25, 26], [26, 27], [11, 1], [21, 12], [10, 5], [21, 16], [27, 7], [24, 17]], [[5, 6], [7, 8], [9, 10], [12, 13], [16, 17], [18, 19],...
COc1ccccc1-c1cncnc1NCc1cccc(C)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.449914089487953, 0.7091690287226001, 5.449914089487953, 0.7091690287226001, 0.7715380713898681, 305.38100000000003, 286.229, 305.152812228, 116, 0, 0.1371777689682609, -0.49611072735294115, 0.49611072735294115, 0.1371777689682609, 1.0434782608695652, 1.9130434782608696, 2.739130434782609, 1.8899212634593408, 801.877...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [20, 21], [7, 2], [13, 8], [22, 16]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [16, 17], [18, 19], [20, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
CN(C)C(=O)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[11.891814811604675, -0.02005365662742964, 11.891814811604675, 0.02005365662742964, 0.7409558302302708, 293.33, 278.21, 293.1276601, 110, 0, 0.25283251337653717, -0.34477027461440723, 0.34477027461440723, 0.25283251337653717, 1.1363636363636365, 1.9090909090909092, 2.5454545454545454, 1.9153704380143595, 778.5605564059...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [14, 15], [17, 18], [8, 20], [21, 5], [19, 9], [16, 12]], [[3, 4], [5, 6], [7, 8], [9, 10], [13, 14], [15, 16], [11, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
c1ccc(Nc2ncncc2-c2ccoc2)cc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.0907818405139835, 0.7616666666666668, 5.0907818405139835, 0.7616666666666668, 0.7572440780223105, 237.26200000000003, 226.17399999999998, 237.090211972, 88, 0, 0.14128423540703752, -0.4719616015740059, 0.4719616015740059, 0.14128423540703752, 1.0555555555555556, 1.9444444444444444, 2.7222222222222223, 1.978209706013...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [14, 15], [3, 16], [17, 0], [10, 5]], [[0, 1], [2, 3], [5, 6], [7, 8], [9, 10], [12, 13], [16, 17], [15, 11]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C'], 'node_...
COc1cccc(-c2cncnc2NCc2cnc(C)cn2)c1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[5.277199644058792, 0.5429184775762157, 5.277199644058792, 0.5429184775762157, 0.7811335780000273, 307.357, 290.221, 307.14331016400007, 116, 0, 0.13709334856523644, -0.4967454498605454, 0.4967454498605454, 0.13709334856523644, 1.0869565217391304, 2.0, 2.782608695652174, 1.837125693662203, 788.9969814979163, 16.0707033...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [18, 20], [22, 2], [12, 7], [21, 15]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [20, 21], [6, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N...
c1ccc(CCN2CCN=C2Cc2ccccc2)cc1
1
CHEMBL1614110
125.9
6.899974
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.667273872511967, 0.9414251858150668, 4.667273872511967, 0.9414251858150668, 0.8095378510210276, 264.372, 244.21199999999996, 264.16264864, 102, 0, 0.10343719502951819, -0.35790385344815456, 0.35790385344815456, 0.10343719502951819, 0.85, 1.5, 2.2, 1.5840183726729278, 560.4867981201937, 13.62310957574327, 11.70346378...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [11, 12], [13, 14], [15, 16], [3, 18], [19, 0], [10, 6], [17, 12]], [[0, 1], [2, 3], [9, 10], [12, 13], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C...
COc1ccc(C(=O)CC(=O)c2c(O)cc(OC)cc2OC)cc1
1
CHEMBL1614110
1,258.9
5.900009
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.42536359914336, -0.5344248918703276, 12.42536359914336, 0.04151696481061529, 0.6208008316651729, 330.33600000000007, 312.19200000000006, 330.110338296, 126, 0, 0.17758360895429595, -0.5069067703669367, 0.5069067703669367, 0.17758360895429595, 0.875, 1.5, 2.0416666666666665, 2.236901185285141, 748.8494568832566, 17....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 11], [12, 13], [12, 14], [15, 16], [16, 17], [15, 18], [19, 20], [20, 21], [5, 22], [23, 2], [19, 11]], [[2, 3], [4, 5], [6, 7], [9, 10], [11, 12], [14, 15], [18, 19], [22, 23]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C...
CN(C)c1ccc(-c2cncnc2NCc2cccs2)cc1
0
CHEMBL1614110
39,810.7
4.4
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.384038013353489, 0.7752592750062989, 4.384038013353489, 0.7752592750062989, 0.7761690848671788, 310.426, 292.282, 310.125217576, 112, 0, 0.13706413706617035, -0.37766090526598173, 0.37766090526598173, 0.13706413706617035, 1.1363636363636365, 1.9545454545454546, 2.6363636363636362, 1.8356345661400246, 720.67956833888...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [6, 20], [21, 3], [12, 7], [19, 15]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [15, 16], [17, 18], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N...
Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
1
CHEMBL1614110
100
7
=
A
[0, 2, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.202448039107491, -0.28162377211671674, 13.202448039107491, 0.014564470722478795, 0.35395430583574244, 467.5690000000002, 438.3370000000003, 467.220891788, 178, 0, 0.27347497380834007, -0.3609122397209843, 0.3609122397209843, 0.27347497380834007, 1.0, 1.7142857142857142, 2.4285714285714284, 1.3319468114686888, 1380....
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 6], [6, 7], [7, 8], [9, 10], [11, 12], [7, 14], [14, 15], [14, 16], [16, 17], [17, 18], [18, 19], [18, 20], [20, 22], [22, 23], [24, 25], [26, 27], [28, 29], [30, 31], [33, 34], [34, 1], [13, 8], [17, 14], [32, 23], [31, 26]], [[1, 2], [4, 5], [8, 9], [10, 11], [12, 13]...
N#Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0...
[9.106246144933637, 0.6508819146855764, 9.106246144933637, 0.6508819146855764, 0.5761756982420677, 342.427, 328.31500000000005, 342.093917448, 120, 0, 0.1371041618680581, -0.36456204863367314, 0.36456204863367314, 0.1371041618680581, 1.0, 1.92, 2.76, 1.730079002300094, 1064.701352940055, 17.062267164498692, 13.30784881...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [14, 22], [24, 2], [23, 7], [22, 10], [21, 17]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [19, 20], [22, 23], [6, 24]], [[0, 1]]], 'node_types': ['N', 'C', 'C', 'C',...
CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C=CC[C@H]1C
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.953568550724034, -0.8336903427961333, 12.953568550724034, 0.019905529909136632, 0.6483207636146874, 489.6090000000002, 450.2970000000003, 489.272652588, 194, 0, 0.32858632762561646, -0.4628990374770989, 0.4628990374770989, 0.32858632762561646, 0.9428571428571428, 1.6, 2.2857142857142856, 2.177618667703422, 826.0784...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [13, 14], [12, 15], [15, 16], [16, 17], [17, 19], [19, 20], [20, 21], [22, 23], [24, 25], [19, 27], [27, 28], [28, 30], [31, 32], [32, 33], [33, 34], [33, 2], [26, 21]], [[5, 6], [17, 18], [21, 2...
Cc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1
1
CHEMBL1614110
1,995.3
5.699992
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[3.671782643613001, 0.6113019652305365, 3.671782643613001, 0.6113019652305365, 0.7305536524887123, 226.32299999999995, 208.17899999999997, 226.146998576, 88, 0, 0.04860451323510714, -0.3415208705188098, 0.3415208705188098, 0.04860451323510714, 1.3529411764705883, 2.2941176470588234, 3.235294117647059, 2.110182467551627...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [6, 1], [16, 7], [9, 4], [13, 8]], [[1, 2], [3, 4], [5, 6], [7, 8]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'C'], 'node_features...
CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)CC(=NOC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)[C@@H]1CC2
1
CHEMBL1614110
1,584.9
5.799998
=
A
[0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[10.870890110187098, -1.0540391800133453, 10.870890110187098, 0.01121074375365283, 0.38769190654925995, 500.6360000000003, 460.3160000000003, 500.28863699999994, 198, 0, 0.19737040045347706, -0.4941643667912196, 0.4941643667912196, 0.19737040045347706, 1.0833333333333333, 1.8055555555555556, 2.4722222222222223, 1.45966...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [6, 9], [9, 10], [10, 11], [10, 12], [12, 13], [12, 14], [14, 15], [16, 17], [17, 18], [18, 19], [19, 20], [19, 21], [21, 22], [22, 23], [23, 24], [25, 26], [27, 28], [21, 30], [30, 31], [30, 32], [15, 33], [33, 34], [34, 35], [7, 2], [33, 9], [35, 5...
CCCCCCC=C1C=C2CC(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.232851304705179, -1.7485348786137571, 13.232851304705179, 0.08437828410366266, 0.30770793572041494, 435.5640000000002, 402.3000000000002, 435.24095853600005, 170, 0, 0.30357413450255527, -0.44296131621096346, 0.44296131621096346, 0.30357413450255527, 1.15625, 1.90625, 2.59375, 1.8585546133843949, 957.1282596893259,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [10, 11], [11, 13], [13, 14], [13, 15], [15, 16], [16, 17], [13, 19], [19, 21], [22, 23], [23, 24], [24, 25], [25, 26], [27, 28], [29, 30], [23, 7], [31, 26], [21, 9]], [[6, 7], [8, 9], [11, 12], [16, 18], [19, 20], [21, 22], [26, 27...
COCOc1cc(OC)ccc1C(=O)/C=C\c1ccc2c(c1)OCO2
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.530975292894935, -0.1884972600151169, 12.530975292894935, 0.040994914226786694, 0.43698796157133013, 342.3470000000001, 324.2030000000001, 342.11033829599995, 130, 0, 0.2308006594557875, -0.4966239789495595, 0.4966239789495595, 0.2308006594557875, 1.12, 1.96, 2.76, 1.7983836567342597, 796.4964812813068, 17.64805360...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [12, 14], [15, 16], [17, 18], [19, 20], [20, 22], [22, 23], [23, 24], [11, 4], [21, 16], [24, 19]], [[4, 5], [6, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'O', 'C', ...
CC(=O)NCCNc1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
1
CHEMBL1614110
3,981.1
5.399997
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.36121525651631, -4.509327683074302, 13.36121525651631, 0.010507317124380577, 0.6657336718173886, 374.3660000000001, 357.23000000000013, 374.13544582400004, 140, 0, 0.41662283683486356, -0.36766680744592206, 0.41662283683486356, 0.36766680744592206, 1.0, 1.7037037037037037, 2.4444444444444446, 2.0398414294703384, 97...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [16, 18], [16, 19], [20, 21], [22, 23], [24, 25], [26, 7], [15, 10], [26, 21]], [[1, 2], [7, 8], [10, 11], [12, 13], [14, 15], [9, 20], [21, 22], [23, 24], [25, 26]], []], 'node_types': ['C', '...
O=C(c1cnccn1)N1CCC2(CCCN(c3ncccn3)C2)CC1
0
CHEMBL1614110
15,848.9
4.800001
=
A
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.549756594799433, -0.012029381069333711, 12.549756594799433, 0.012029381069333711, 0.8309257258853389, 338.4150000000001, 316.2390000000001, 338.185509324, 130, 0, 0.273550101692853, -0.34027106616341163, 0.34027106616341163, 0.273550101692853, 0.96, 1.76, 2.48, 1.4121987756155125, 714.8608536376302, 17.114673407305...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [1, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [15, 22], [11, 23], [23, 24], [7, 2], [24, 8], [22, 11], [21, 16]], [[0, 1], [2, 3], [4, 5], [6, 7], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['O', 'C', 'C', 'C...