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alxfgh
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FS-Mol

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xet
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C[C@@H]1CC[C@H]2C(=O)O[C@H](CN=[N+]=[N-])CN2[C@@H]1c1ccc(Br)cc1
0
CHEMBL1614110
7,943.3
5.099999
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COc1ccccc1-c1cncnc1Nc1ccccc1
0
CHEMBL1614110
19,952.6
4.700001
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C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
0
CHEMBL1614110
10,000
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N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
0
CHEMBL1614110
31,622.8
4.5
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A
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[]
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Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
1
CHEMBL1614110
5,011.9
5.299998
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[]
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CCCCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
1
CHEMBL1614110
3,162.3
5.499997
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A
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[]
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CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
1
CHEMBL1614110
125.9
6.899974
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A
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[]
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COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
1
CHEMBL1614110
631
6.199971
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[]
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OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
1
CHEMBL1614110
5,011.9
5.299998
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A
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[]
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O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
0
CHEMBL1614110
25,118.9
4.599999
=
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[]
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COc1ccc2[nH]c3c(c2c1)CCN=C3C
1
CHEMBL1614110
631
6.199971
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[]
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COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3OC)c2c1
1
CHEMBL1614110
1,258.9
5.900009
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[]
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c1cc(CN2CC3(CCNCC3)C2)ccn1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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COc1cccc(-c2nc(N(C)C)c3ccccc3n2)c1
0
CHEMBL1614110
12,589.3
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CCCC/C=C/C(NC(=O)C(C)(C)C)c1ccccc1
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CHEMBL1614110
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CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
1
CHEMBL1614110
251.2
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[]
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N[C@H](Cc1o[nH]c(=O)c1Cl)C(=O)O
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CHEMBL1614110
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[]
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CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C
1
CHEMBL1614110
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[]
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COc1ccccc1CN1CCCC2(CCN(C(=O)c3c(C)noc3C)CC2)C1
0
CHEMBL1614110
12,589.3
4.899998
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[]
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CCOC(=O)CCn1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)CC(=NO[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]1CC2
1
CHEMBL1614110
3,162.3
5.499997
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[]
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O=C(Oc1ccc2c(c1)CN(Cc1ccccc1)CO2)c1ccccc1
1
CHEMBL1614110
501.2
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[]
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CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C[C@H]3CCCO3)c2n1
1
CHEMBL1614110
2,511.9
5.599998
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A
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[]
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Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
1
CHEMBL1614110
6,309.6
5.199998
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A
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[]
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CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
1
CHEMBL1614110
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[]
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COc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c(OC)c1
1
CHEMBL1614110
794.3
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[]
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CO[C@H]1COC(=O)C=CC[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C=CC[C@@H]1C
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CHEMBL1614110
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[]
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c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
1
CHEMBL1614110
3,162.3
5.499997
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A
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[]
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O=C(NCc1ccccn1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[14.699711350223236, -3.1712052103367787, 14.699711350223236, 0.01170251742672379, 0.34315093472452857, 481.5360000000001, 453.31200000000035, 481.19191376599997, 176, 0, 0.2232945297519625, -0.3501993433912506, 0.3501993433912506, 0.2232945297519625, 0.8285714285714286, 1.4, 1.9714285714285715, 1.41703373019795, 1257....
[]
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C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[12.946372826908544, -0.3501606198034777, 12.946372826908544, 0.040346749811034366, 0.63436354019487, 324.44400000000013, 298.236, 324.19580549208996, 126, 0, 0.3177088246464826, -0.4611882811858933, 0.4611882811858933, 0.3177088246464826, 0.9166666666666666, 1.375, 1.8333333333333333, 1.7753919144227035, 617.252804552...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 9], [9, 10], [11, 12], [13, 14], [9, 16], [17, 18], [19, 20], [5, 22], [22, 23], [23, 1], [15, 10], [21, 16]], [[7, 8], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N+', 'C', 'C', 'C', 'C', 'O', '...
COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[12.483462172502751, -0.5937112072718826, 12.483462172502751, 0.010271401003238534, 0.6398550561014078, 427.5450000000002, 394.28100000000023, 427.24710653600005, 168, 0, 0.23806806671422986, -0.4928700097420834, 0.4928700097420834, 0.23806806671422986, 1.0, 1.6129032258064515, 2.2580645161290325, 1.3840486993991417, 8...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [10, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 20], [20, 21], [22, 23], [22, 24], [25, 26], [27, 28], [16, 29], [29, 30], [7, 2], [30, 13], [27, 21]], [[2, 3], [4, 5], [6, 7], [18, 19], [21, 22], [24, 25...
CN(C)c1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[13.222518581506677, -4.399686200869238, 13.222518581506677, 0.1485733182161757, 0.7021020677818569, 317.314, 303.202, 317.113982108, 118, 0, 0.41650719087504046, -0.3621278199691541, 0.41650719087504046, 0.3621278199691541, 0.9565217391304348, 1.6956521739130435, 2.391304347826087, 2.247370035624567, 857.0716737876882...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [17, 18], [17, 19], [17, 20], [10, 21], [22, 3], [22, 7], [16, 11]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'C', '...
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)[nH]cc(C)c4=O)c3C[C@H]2CN1C(=O)c1ccccc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[14.258206367729725, -1.4021544574619975, 14.258206367729725, 0.06266170105681268, 0.29084829187792194, 622.7220000000003, 584.4180000000001, 622.2791349360001, 238, 0, 0.33230984033106253, -0.4672409006349071, 0.4672409006349071, 0.33230984033106253, 1.065217391304348, 1.7391304347826086, 2.369565217391304, 1.56405855...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [4, 12], [12, 13], [13, 14], [15, 16], [16, 18], [18, 19], [18, 20], [15, 21], [21, 22], [22, 23], [24, 25], [25, 26], [24, 27], [27, 28], [29, 30], [29, 31], [21, 33], [33, 34], [34, 35], [35, 36], [36, 37], [37, 38], [38, 40], [41, 42], [4...
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [8, 24], [25, 5], [16, 11], [23, 18]], [[1, 2], [1, 3], [5, 6], [7, 8], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [24, 25], [23, 10]], []], 'node_types': ['C', '...
COc1ccccc1-c1nccc(NCc2cccc(C)c2)n1
1
CHEMBL1614110
1,584.9
5.799998
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [19, 20], [7, 2], [22, 8], [21, 15]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [17, 18], [19, 21], [12, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N...
c1ccc(CNc2ncnc3ccc(-c4cccnc4)cc23)cc1
0
CHEMBL1614110
10,000
5
=
A
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[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [13, 20], [3, 22], [23, 0], [21, 6], [21, 10], [19, 14]], [[0, 1], [2, 3], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'N...
CO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)C
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[12.464805366591083, -1.7157076719576732, 12.464805366591083, 0.2748025321239611, 0.7102070387815267, 299.367, 274.167, 299.17327290000003, 120, 0, 0.34576780663215206, -0.4273364370668696, 0.4273364370668696, 0.34576780663215206, 1.4761904761904763, 2.142857142857143, 2.7142857142857144, 2.129722775078873, 435.7799140...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [2, 4], [4, 5], [4, 6], [6, 8], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [15, 17], [4, 18], [18, 19], [18, 20], [17, 9], [17, 12]], [[6, 7], [9, 10]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'O', 'C', 'O', 'O', 'C', 'C', 'C', 'N', 'C', 'C', '...
CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[11.583759920634922, -3.566853505291004, 11.583759920634922, 0.2399990551776261, 0.7807796316092852, 268.29400000000004, 256.198, 268.05177786400003, 96, 0, 0.26431903215061314, -0.27441325713572123, 0.27441325713572123, 0.26431903215061314, 1.3888888888888888, 2.0555555555555554, 2.6666666666666665, 2.493402781784033,...
[]
{'adjacency_lists': [[[0, 1], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [11, 12], [13, 14], [15, 16], [17, 3], [17, 12]], [[1, 2], [7, 9], [7, 10], [4, 11], [12, 13], [14, 15], [16, 17]], []], 'node_types': ['C', 'C', 'O', 'N', 'C', 'C', 'O', 'S', 'C', 'O', 'O', 'N', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features'...
CCCCOC(=O)c1ccc(O)cc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[11.326939720332577, -0.3347685185185185, 11.326939720332577, 0.14824832556479417, 0.5907863493842795, 194.23, 180.11799999999997, 194.094294308, 76, 0, 0.3376218438135609, -0.5079661787854334, 0.5079661787854334, 0.3376218438135609, 1.3571428571428572, 2.0, 2.5714285714285716, 2.4810725342253392, 289.90588306124454, 1...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 7], [8, 9], [10, 11], [10, 12], [13, 7]], [[5, 6], [7, 8], [9, 10], [12, 13]], []], 'node_types': ['C', 'C', 'C', 'C', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'O', '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, ...
COc1ccc2[nH]cc(CCNc3nc(-c4cccnc4)nc4ccccc34)c2c1
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[]
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O=C(c1cnccn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
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Cc1cccc(C)c1N=C1NCCCS1
0
CHEMBL1614110
10,000
5
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A
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[4.6856481481481485, 1.05234339569161, 4.6856481481481485, 1.05234339569161, 0.7864458619089763, 220.34099999999998, 204.21299999999997, 220.103419512, 80, 0, 0.16129198913116694, -0.3645908576964676, 0.3645908576964676, 0.16129198913116694, 1.2666666666666666, 2.0, 2.6, 2.287689927570722, 356.95855109193315, 10.673362...
[]
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CCc1cc2c(nc1CC)CCN(CCC(C)=NOC[C@@H](O)COCc1ccco1)C2
1
CHEMBL1614110
3,981.1
5.399997
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [5, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [19, 20], [20, 21], [20, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [12, 30], [7, 2], [29, 25], [30, 4]], [[2, 3], [4, 5], [6, 7], [15, 17], [25, 26]...
CCCNC(=O)OC[C@@H]1O[C@H](CCON=C(C)CCN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1Oc1ccc(OC)cc1
1
CHEMBL1614110
2,511.9
5.599998
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A
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[12.094239636121554, -0.4832113698359959, 12.094239636121554, 0.05909600343738575, 0.121870636375406, 608.7800000000003, 560.3960000000003, 608.357385256, 240, 0, 0.4067224725321615, -0.4967638065996637, 0.4967638065996637, 0.4067224725321615, 1.1590909090909092, 1.9545454545454546, 2.727272727272727, 1.274815044092744...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [15, 17], [17, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [25, 26], [26, 27], [28, 29], [28, 30], [10, 32], [33, 34], [34, 35], [35, 36], [37, 38], [39, ...
Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
1
CHEMBL1614110
501.2
6.299989
=
A
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[10.277205687830687, 0.12306398022171838, 10.277205687830687, 0.12306398022171838, 0.8555256878106294, 275.4359999999999, 246.20399999999995, 275.224914548, 112, 0, 0.12248774353982729, -0.5073436604998167, 0.5073436604998167, 0.12248774353982729, 1.15, 1.8, 2.4, 2.1123784257831453, 453.22140599803976, 14.7507123766270...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [3, 4], [4, 5], [4, 6], [4, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [18, 19], [18, 1], [17, 12]], [[1, 2], [3, 8], [9, 18]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', '...
c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
0
CHEMBL1614110
10,000
5
=
A
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[5.3958205673541375, 0.2562997968380085, 5.3958205673541375, 0.2562997968380085, 0.7990617231359912, 306.32500000000005, 292.21299999999997, 306.111675688, 114, 0, 0.23080068800607761, -0.45359503829239506, 0.45359503829239506, 0.23080068800607761, 1.0434782608695652, 2.0, 2.9130434782608696, 1.540305004204594, 823.832...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [15, 16], [16, 18], [18, 19], [19, 20], [22, 0], [21, 7], [17, 12], [20, 15]], [[0, 1], [2, 3], [7, 8], [9, 10], [12, 13], [14, 15], [16, 17], [11, 21], [4, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'N', 'C...
Cc1cnc(CNc2ncnc3ccc(-c4ccccc4C)cc23)cn1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [14, 22], [4, 24], [25, 1], [23, 7], [23, 11], [20, 15]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 23], [24, 25]], []], 'node_types': ['C', 'C...
COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[5.5121357934686275, 0.6061630763416478, 5.5121357934686275, 0.6061630763416478, 0.5209495926679533, 371.4400000000001, 350.27200000000016, 371.163376912, 140, 0, 0.13707948008908805, -0.496406522750277, 0.496406522750277, 0.13707948008908805, 0.8214285714285714, 1.5714285714285714, 2.392857142857143, 1.708948815561481...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [24, 25], [17, 26], [7, 2], [27, 10], [27, 14], [23, 18]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23], [26, 27]], []], '...
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[14.340230781757658, -0.7171333716120871, 14.340230781757658, 0.020630530117362822, 0.22068852581955525, 583.6010000000002, 554.3690000000003, 583.2066982680001, 220, 0, 0.3549642294421734, -0.4926920017914496, 0.4926920017914496, 0.3549642294421734, 0.8604651162790697, 1.558139534883721, 2.186046511627907, 1.865516131...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [12, 13], [11, 14], [14, 15], [15, 16], [5, 18], [19, 20], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [31, 32], [32, 34], [34, 35], [35, 36], [37, 38], [39, 40], [40, 41], [34, 4], [42, 36], [17, 6], [31, 18], [30,...
CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[4.356508723859914, 0.8287991307634166, 4.356508723859914, 0.8287991307634166, 0.7292510219729953, 265.32, 250.19999999999996, 265.13274548, 100, 0, 0.14866450650657903, -0.3776609052659351, 0.3776609052659351, 0.14866450650657903, 1.05, 1.85, 2.5, 2.062280310512191, 686.5478735787995, 13.94938298937633, 11.43222040020...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [6, 18], [19, 3], [12, 7], [17, 13]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [18, 19]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C', 'C...
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[12.427112815435326, -4.152251241615193, 12.427112815435326, 0.08005658436214014, 0.7519338837399464, 431.9480000000001, 417.8360000000002, 430.98349660799994, 138, 0, 0.2645278492249938, -0.26608528013608385, 0.26608528013608385, 0.2645278492249938, 1.1538461538461537, 1.8461538461538463, 2.5, 1.8703205594755312, 1084...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [5, 6], [7, 8], [9, 10], [7, 11], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [12, 22], [22, 23], [9, 4], [21, 16], [23, 6]], [[1, 2], [1, 3], [4, 5], [6, 7], [8, 9], [11, 12], [16, 17], [18, 19], [20, 21], [23, 24], [23, 25]], []], 'node_types': ['N', 'S', 'O', 'O'...
CCOC(=O)NNc1nncc2ccccc12
0
CHEMBL1614110
12,589.3
4.899998
=
A
[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, 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...
[11.108435216679265, -0.5534868669690092, 11.108435216679265, 0.3142155612244899, 0.7875741856184144, 232.24300000000002, 220.14699999999996, 232.096025624, 88, 0, 0.42547971278119934, -0.44864707166884055, 0.44864707166884055, 0.42547971278119934, 1.411764705882353, 2.235294117647059, 3.0588235294117645, 2.15722700748...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 7], [16, 11]], [[3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16]], []], 'node_types': ['C', 'C', 'O', 'C', 'O', 'N', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, ...
Cc1ccccc1-c1cc(N(C)C)ncn1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[4.315092592592593, 0.924308390022676, 4.315092592592593, 0.924308390022676, 0.7672083827361958, 213.284, 198.16399999999996, 213.12659748, 82, 0, 0.1315239919565915, -0.36262620993907324, 0.36262620993907324, 0.1315239919565915, 1.0625, 1.8125, 2.5, 2.4871266421360803, 492.04130929420774, 11.543605595440512, 9.8057424...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [10, 12], [13, 14], [6, 1], [15, 7]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 13], [14, 15]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'N'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0...
CN(C)c1ccc(-c2cc(-n3ccnc3)ncn2)cc1
0
CHEMBL1614110
7,943.3
5.099999
=
A
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COCCNc1ncnc2ccc(-c3ccc(N(C)C)cc3)cc12
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[5.089264654865685, 0.6360957673848949, 5.089264654865685, 0.6360957673848949, 0.7047773437905331, 322.41200000000003, 300.23600000000005, 322.179361324, 124, 0, 0.13689088048539094, -0.3828616088702904, 0.3828616088702904, 0.13689088048539094, 1.0, 1.75, 2.4583333333333335, 1.9538645694916248, 815.2146652715165, 16.94...
[]
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O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[12.120446586041824, -0.8084953703703708, 12.120446586041824, 0.024689625850340846, 0.5458513994143424, 286.23900000000003, 276.159, 286.04773804, 106, 0, 0.2382885608138712, -0.5079662130041039, 0.5079662130041039, 0.2382885608138712, 0.8571428571428571, 1.5238095238095237, 2.1904761904761907, 2.372496567253774, 892.6...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [8, 10], [4, 12], [12, 13], [14, 15], [15, 16], [17, 18], [18, 19], [20, 1], [11, 5], [20, 13]], [[0, 1], [2, 4], [5, 6], [7, 8], [10, 11], [13, 14], [15, 17], [18, 20]], []], 'node_types': ['O', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O', 'C...
Clc1ccccc1-c1nccc(NCc2ccccc2)n1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[6.183656042591679, 0.6237608129671623, 6.183656042591679, 0.6237608129671623, 0.7745560057521595, 295.77299999999997, 281.66099999999994, 295.087625128, 104, 0, 0.1624923010970758, -0.36587612531478403, 0.36587612531478403, 0.1624923010970758, 0.9047619047619048, 1.6666666666666667, 2.4761904761904763, 1.7916131678718...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [6, 1], [20, 7], [19, 14]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [14, 15], [16, 17], [18, 19], [11, 20]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N', '...
CCc1cc2c(nc1CC)CCN(CCC(C)=NO[C@@H](C)CN1CCCc3nc(C)c(C)cc31)C2
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[5.924820452483171, 0.03303100612187304, 5.924820452483171, 0.03303100612187304, 0.3669923604182054, 477.69700000000034, 434.3530000000003, 477.34676099600006, 190, 0, 0.1416480593453033, -0.3909624978656928, 0.3909624978656928, 0.1416480593453033, 1.0857142857142856, 1.9142857142857144, 2.6857142857142855, 1.273803384...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [5, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [19, 20], [19, 21], [21, 22], [22, 23], [23, 24], [24, 25], [25, 26], [27, 28], [28, 29], [30, 31], [30, 32], [12, 34], [7, 2], [33, 22], [34, 4], [33, 26]], [[2...
CN(C)Cc1ccccc1-c1cc(NCc2cccs2)ncn1
1
CHEMBL1614110
1,995.3
5.699992
=
A
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[4.455554217057193, 0.7851831380700429, 4.455554217057193, 0.7851831380700429, 0.7469455651599999, 324.453, 304.29299999999995, 324.14086764, 118, 0, 0.1297467300956682, -0.36506114763264047, 0.36506114763264047, 0.1297467300956682, 1.0869565217391304, 1.9565217391304348, 2.739130434782609, 1.8187690017254423, 753.2278...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [9, 4], [22, 10], [19, 15]], [[4, 5], [6, 7], [8, 9], [10, 11], [15, 16], [17, 18], [12, 20], [21, 22]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
CC12C=C(/C=C/c3ccc(C(F)(F)F)cc3)C(C)(C1)C(c1ccc(C(F)(F)F)cc1)CC2=O
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[12.978315667680022, -4.438282207126552, 12.978315667680022, 0.03037318152059343, 0.4231416763869559, 464.4490000000001, 442.27300000000014, 464.15748464399996, 174, 0, 0.4159102141536134, -0.2987178244899484, 0.4159102141536134, 0.2987178244899484, 0.8181818181818182, 1.3333333333333333, 1.8484848484848484, 1.65490472...
[]
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CNCC/C=C\c1cccnc1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[4.016696349836231, 1.024565617913832, 4.016696349836231, 1.024565617913832, 0.6815674124639686, 162.236, 148.12399999999997, 162.115698448, 64, 0, 0.03396858156764857, -0.31944384882082394, 0.31944384882082394, 0.03396858156764857, 1.5833333333333333, 2.5, 3.1666666666666665, 2.3630003797002317, 228.85371218398433, 8....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [11, 6]], [[4, 5], [6, 7], [8, 9], [10, 11]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', '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, 0.0, 0.0, ...
COc1cc(O)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[12.42836616591081, -0.3845649092970518, 12.42836616591081, 0.078975313890989, 0.6716063891800279, 328.3200000000001, 312.19200000000006, 328.09468823199995, 124, 0, 0.2308006594557875, -0.5068935944393901, 0.5068935944393901, 0.2308006594557875, 1.125, 1.9166666666666667, 2.6666666666666665, 1.8686953355143792, 809.39...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [15, 17], [17, 18], [18, 19], [6, 20], [20, 21], [21, 22], [23, 2], [16, 11], [19, 14]], [[2, 3], [4, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [20, 23]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'O', 'C', '...
CN(C)C(=O)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[12.027701837935563, -0.02220134112720662, 12.027701837935563, 0.02220134112720662, 0.7163853211792635, 336.395, 316.23500000000007, 336.15862588, 128, 0, 0.2528324986912705, -0.46746953107007094, 0.46746953107007094, 0.2528324986912705, 1.12, 1.88, 2.52, 1.8863005185786386, 842.1253570628647, 17.811190308942127, 14.50...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [15, 17], [17, 18], [19, 20], [21, 22], [8, 23], [24, 5], [14, 9], [22, 18]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [18, 19], [20, 21], [23, 24]], []], 'node_types': ['C', 'N', 'C', 'C', 'O', 'C...
COc1cccc(-c2cc(NCc3ccccc3)ncn2)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[5.2528807525393235, 0.7315517132779037, 5.2528807525393235, 0.7315517132779037, 0.7771440882495365, 291.354, 274.21799999999996, 291.137162164, 110, 0, 0.12971967044051588, -0.49674448336054594, 0.49674448336054594, 0.12971967044051588, 0.9545454545454546, 1.8181818181818181, 2.6363636363636362, 1.7708230681134922, 74...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [18, 19], [21, 2], [20, 7], [17, 12]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [16, 17], [9, 18], [19, 20], [6, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C'...
CC(C)CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[12.456945100571094, -0.196680943982531, 12.456945100571094, 0.196680943982531, 0.8534771297432006, 316.44500000000005, 288.221, 316.215078136, 126, 0, 0.4147463257229347, -0.4102091379362064, 0.4147463257229347, 0.4102091379362064, 1.173913043478261, 1.9565217391304348, 2.6956521739130435, 1.5887856512591372, 531.4309...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 14], [14, 15], [16, 17], [18, 19], [11, 21], [7, 22], [22, 4], [21, 7], [20, 15]], [[12, 13], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C...
CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
1
CHEMBL1614110
316.2
6.500038
=
A
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[12.539545862536935, -0.5981232194566433, 12.539545862536935, 0.05375077976042997, 0.4865357366381187, 341.4510000000001, 314.23500000000007, 341.199093724, 134, 0, 0.16642694970190106, -0.4900820931304611, 0.4900820931304611, 0.16642694970190106, 1.12, 1.84, 2.6, 1.8899771393046099, 642.5992384237759, 17.9075666261194...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [5, 7], [7, 8], [8, 9], [10, 11], [12, 13], [14, 15], [15, 17], [17, 18], [18, 19], [20, 21], [22, 23], [14, 9], [24, 19]], [[9, 10], [11, 12], [13, 14], [15, 16], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'O', ...
CCn1ccnc1C[C@@H]1COc2ccccc2O1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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CC(C)CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[]
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O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
0
CHEMBL1614110
7,943.3
5.099999
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A
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[]
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CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
0
CHEMBL1614110
25,118.9
4.599999
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A
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[]
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C[C@@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
0
CHEMBL1614110
25,118.9
4.599999
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A
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[]
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COc1ccc(NC(=O)/C=C\c2ccc(Cl)cc2)cc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 9], [10, 11], [12, 13], [14, 15], [14, 16], [5, 18], [19, 2], [17, 11]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 14], [16, 17], [18, 19]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'N', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', ...
Cc1cnc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)cn1
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [21, 22], [22, 23], [22, 24], [14, 25], [4, 27], [28, 1], [26, 7], [26, 11], [20, 15]], [[1, 2], [3, 4], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [25, 26], [27, 28]...
C[C@@H](c1ccccc1)n1c(O)c2c(c1O)[C@H]1[C@H](O)[C@H](O)CC(=NOCc3ccccc3)[C@@H]1CC2
1
CHEMBL1614110
6.3
8.200659
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[]
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Cc1c2cc[nH]cc2c(C)c2c1nc1ccccc12
1
CHEMBL1614110
6,309.6
5.199998
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A
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[]
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COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccc(F)c3)C2)C1
1
CHEMBL1614110
158.5
6.799971
=
A
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[]
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CNCCCCCCCCSc1nc(C(C)C)ccc1C(=O)c1cccs1
1
CHEMBL1614110
6.3
8.200659
=
A
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[]
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OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
0
CHEMBL1614110
10,000
5
=
A
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[]
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COc1ccc(-n2c(=O)c(C)nc3cnc(Oc4cccc(Cl)c4)nc32)cc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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Cc1cnc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)cn1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[]
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Cc1ccccc1-c1cncnc1N1CCNCC1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[4.506889644746788, 0.9959271069538926, 4.506889644746788, 0.9959271069538926, 0.8878966718483574, 254.33699999999996, 236.19299999999998, 254.15314657599998, 98, 0, 0.13945857220054078, -0.3534555701125997, 0.3534555701125997, 0.13945857220054078, 1.105263157894737, 1.894736842105263, 2.6842105263157894, 2.04072996239...
[]
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COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [21, 22], [20, 23], [24, 25], [25, 26], [14, 27], [29, 2], [28, 7], [27, 10], [24, 17]], [[2, 3], [4, 5], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [19, 20], [23, 24], [27, 28...
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[5.626541733212007, 0.2734492742124346, 5.626541733212007, 0.2734492742124346, 0.4089405268923715, 348.37800000000016, 330.2340000000001, 348.1230344760899, 130, 0, 0.23080128362485755, -0.49284077472933396, 0.49284077472933396, 0.23080128362485755, 0.8461538461538461, 1.6153846153846154, 2.3846153846153846, 1.94268192...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [8, 9], [8, 10], [11, 12], [13, 14], [15, 16], [17, 18], [14, 20], [20, 21], [21, 22], [23, 24], [24, 25], [23, 2], [19, 5], [19, 10], [16, 11], [22, 13]], [[2, 3], [4, 5], [7, 8], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19], [6, 23]], []], 'node_types'...
COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc(F)c1)CC2
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[13.437711811551585, -0.3548627852643451, 13.437711811551585, 0.04818648207724352, 0.7701770911662443, 396.5060000000001, 367.2740000000001, 396.221306388, 154, 0, 0.25345570265737954, -0.4964259304591914, 0.4964259304591914, 0.25345570265737954, 1.0, 1.6896551724137931, 2.3793103448275863, 1.3051634063314381, 851.4640...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [12, 15], [15, 16], [16, 17], [17, 18], [18, 20], [21, 22], [23, 24], [24, 25], [17, 27], [27, 28], [7, 2], [14, 9], [26, 20], [28, 12]], [[2, 3], [4, 5], [6, 7], [18, 19], [20, 21], [22, 23], [24, 26]...
CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@@H](C)CN1CCCc2nc(C)c(C)cc21
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[5.9147372291943, 0.025969102529798338, 5.9147372291943, 0.025969102529798338, 0.4354461000834394, 449.6430000000003, 410.33100000000024, 449.31546086800006, 178, 0, 0.1416480622844901, -0.3909622480828511, 0.3909622480828511, 0.1416480622844901, 0.9393939393939394, 1.4848484848484849, 2.090909090909091, 1.318117386519...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [9, 10], [10, 11], [12, 13], [12, 14], [16, 17], [17, 18], [18, 19], [18, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [26, 27], [27, 28], [29, 30], [29, 31], [15, 4], [32, 21], [15, 8], [32, 25]], [[8, 9], [10, 12], [14, 15...
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [11, 13], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [18, 20], [7, 2], [15, 9], [20, 5], [15, 6]], [[2, 3], [4, 5], [6, 7], [13, 14]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C',...
Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
0
CHEMBL1614110
10,000
5
=
A
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[4.445943090199043, 0.7761630763416477, 4.445943090199043, 0.7761630763416477, 0.5527443585553371, 331.444, 314.30800000000005, 331.11431854400007, 118, 0, 0.13710416319500449, -0.3645620486294675, 0.3645620486294675, 0.13710416319500449, 1.0, 1.9166666666666667, 2.75, 1.7449741405828814, 977.279680284166, 16.355160383...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [15, 16], [16, 17], [18, 19], [20, 21], [14, 22], [6, 1], [23, 7], [22, 10], [21, 17]], [[1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [17, 18], [19, 20], [22, 23]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C...
COc1ccccc1CN1CCCC2(CCN(C(C)=O)CC2)C1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[11.547675811723117, 0.2236458157643224, 11.547675811723117, 0.2236458157643224, 0.8594001650099543, 316.44500000000005, 288.221, 316.215078136, 126, 0, 0.21894257881376955, -0.4964259304458311, 0.4964259304458311, 0.21894257881376955, 1.173913043478261, 1.9130434782608696, 2.608695652173913, 1.6356862667775842, 550.05...
[]
{'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, 17], [17, 18], [16, 20], [20, 21], [13, 22], [7, 2], [22, 9], [21, 13]], [[2, 3], [4, 5], [6, 7], [17, 19]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N...
CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
1
CHEMBL1614110
251.2
6.59998
=
A
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[2.334537037037037, 0.9425748771730913, 2.334537037037037, 0.9425748771730913, 0.6390791725132271, 287.406, 266.23799999999994, 287.167399672, 110, 0, 0.023965807322469845, -0.298431523058166, 0.298431523058166, 0.023965807322469845, 0.8181818181818182, 1.5454545454545454, 2.409090909090909, 1.6596884470097102, 753.723...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [1, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [10, 5], [21, 12], [21, 16]], [[3, 4], [5, 6], [7, 8], [9, 10], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
CCNc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[12.40372693058705, -0.11189956538170809, 12.40372693058705, 0.07430521436969828, 0.9075343098975832, 289.339, 270.18699999999995, 289.15387484800004, 112, 0, 0.2731914687033697, -0.37635820514158946, 0.37635820514158946, 0.2731914687033697, 1.4761904761904763, 2.3333333333333335, 3.0476190476190474, 2.1012038974630216...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [8, 10], [10, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [12, 19], [20, 3], [19, 6], [18, 14]], [[3, 4], [5, 6], [7, 8], [10, 11], [19, 20]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'O', 'N', '...
O=C(O)C[C@H]1OCC=C2CN3CC[C@]45C(=Nc6c4cc(O)c(O)c6[N+](=O)[O-])[C@H]1[C@H]2C[C@@H]35
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[11.792537474483723, -0.9667945063828001, 11.792537474483723, 0.053726851851851665, 0.2867236111069322, 427.4130000000001, 406.24500000000023, 427.137950012, 162, 0, 0.33979087929932605, -0.5040675871499202, 0.5040675871499202, 0.33979087929932605, 1.4193548387096775, 2.225806451612903, 2.967741935483871, 1.62134593573...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [17, 18], [19, 20], [19, 21], [21, 22], [23, 24], [24, 26], [14, 27], [27, 28], [28, 29], [29, 30], [27, 4], [28, 8], [30, 10], [17, 13], [30, 13], [23, 16]], [[0, 1], [7, 8], [14, 15...
CCN(Cc1cc(Cl)cc(C)c1O)Cc1c(O)ccc2ccccc12
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[10.364691935416142, 0.2823996913580247, 10.364691935416142, 0.2823996913580247, 0.6577809490665643, 355.865, 333.6890000000001, 355.13390662399996, 130, 0, 0.12258070070986446, -0.5076001569710848, 0.5076001569710848, 0.12258070070986446, 1.0, 1.76, 2.52, 1.9261946065701336, 907.7817922749698, 17.974327015758657, 14.4...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [2, 13], [13, 14], [15, 16], [15, 17], [18, 19], [20, 21], [22, 23], [11, 4], [24, 14], [24, 19]], [[4, 5], [6, 8], [9, 11], [14, 15], [17, 18], [19, 20], [21, 22], [23, 24]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C...
CC(C)CN1CCC2(CC1)CCN(C(=O)c1cnccn1)CC2
0
CHEMBL1614110
10,000
5
=
A
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[12.459462183939998, 0.03258680349499299, 12.459462183939998, 0.03258680349499299, 0.85930210640017, 316.44900000000007, 288.225, 316.226311516, 126, 0, 0.27355008455720903, -0.33722346349511145, 0.33722346349511145, 0.27355008455720903, 1.1304347826086956, 1.7826086956521738, 2.347826086956522, 1.5190968856690243, 513...
[]
{'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, 15], [16, 17], [18, 19], [12, 21], [21, 22], [9, 4], [20, 15], [22, 7]], [[13, 14], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C...
CCc1ccc(CCN2CCCCC2)nc1
1
CHEMBL1614110
1,584.9
5.799998
=
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, 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...
[4.50725458238851, 1.0827430555555555, 4.50725458238851, 1.0827430555555555, 0.7721416441765534, 218.34399999999994, 196.16799999999998, 218.17829870399999, 88, 0, 0.04160732222408849, -0.3029493556259738, 0.3029493556259738, 0.04160732222408849, 1.1875, 2.0, 2.625, 1.7910386382727634, 299.0163095414758, 11.21733218180...
[]
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c1cncc(CNc2ncncc2-c2ccc3c(c2)OCO3)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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 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...
[5.438046126636044, 0.2601097867364932, 5.438046126636044, 0.2601097867364932, 0.7990617231359911, 306.3250000000001, 292.213, 306.111675688, 114, 0, 0.23080066409213068, -0.4535950712419088, 0.4535950712419088, 0.23080066409213068, 1.0434782608695652, 2.0, 2.9130434782608696, 1.6180497811937389, 823.8321702278334, 15....
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [17, 19], [19, 20], [20, 21], [22, 0], [12, 7], [18, 13], [21, 16]], [[0, 1], [2, 3], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [4, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'N', 'C...
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)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, 1, 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, 1, 0, 0, 0, 0...
[6.176539767362579, 0.7064663118333755, 6.176539767362579, 0.7064663118333755, 0.8001222420891723, 326.83100000000013, 307.6790000000001, 326.129824288, 118, 0, 0.1383215959494366, -0.35347061187973944, 0.35347061187973944, 0.1383215959494366, 1.0, 1.7826086956521738, 2.608695652173913, 1.8304332090303408, 763.36694436...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [4, 21], [21, 22], [22, 1], [20, 5], [13, 7], [20, 15]], [[5, 6], [7, 8], [9, 11], [12, 13], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C',...
CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[12.057986732217813, -0.9682326081836119, 12.057986732217813, 0.12776033154962962, 0.39694894051294805, 471.6850000000001, 430.3570000000003, 471.31372955200004, 186, 0, 0.11748153071975148, -0.3884207348813768, 0.3884207348813768, 0.11748153071975148, 0.7714285714285715, 1.2857142857142858, 1.7714285714285714, 1.31728...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [8, 9], [8, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [17, 19], [20, 21], [22, 23], [17, 25], [26, 27], [28, 29], [16, 31], [31, 32], [7, 33], [34, 4], [32, 13], [24, 19], [30, 25]], [[4, 5], [6, 7], [19, 20...
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
0
CHEMBL1614110
39,810.7
4.4
=
A
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[11.986881771227008, -0.44610544217687065, 11.986881771227008, 0.09391912320483753, 0.6413414351612072, 274.272, 260.15999999999997, 274.084123548, 104, 0, 0.1701763696721303, -0.5079666452403732, 0.5079666452403732, 0.1701763696721303, 0.85, 1.4, 1.95, 2.10895270996671, 608.2072870426173, 14.698306133819765, 10.575417...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [7, 9], [1, 11], [12, 13], [12, 14], [15, 16], [15, 17], [18, 19], [10, 4], [18, 11]], [[0, 1], [4, 5], [6, 7], [9, 10], [11, 12], [14, 15], [17, 18]], []], 'node_types': ['O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O', '...
COc1ccccc1CNc1ccnc(-c2ccccc2Cl)n1
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, 0, 0, 0, 0, 0...
[6.206700374802677, 0.5978024743848158, 6.206700374802677, 0.5978024743848158, 0.7540986567728832, 325.79900000000004, 309.671, 325.098189812, 116, 0, 0.16249230117787536, -0.4964065227617288, 0.4964065227617288, 0.16249230117787536, 1.0434782608695652, 1.826086956521739, 2.652173913043478, 1.7963750816245363, 807.5299...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [7, 2], [22, 10], [20, 15]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [14, 22]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '...
CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32
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, 1, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0...
[12.921032690854117, -0.18979166666666702, 12.921032690854117, 0.041558484504913284, 0.7801598920383878, 350.462, 324.2540000000001, 350.199428072, 136, 0, 0.35449076606061886, -0.4613153342905681, 0.4613153342905681, 0.35449076606061886, 1.2692307692307692, 2.1153846153846154, 2.923076923076923, 1.8488750308563915, 92...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 5], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [18, 19], [20, 21], [22, 23], [17, 25], [18, 5], [24, 19], [25, 7], [25, 13], [24, 16]], [[3, 4], [5, 6], [16, 17], [19, 20], [21, 22], [23, 24]], []], 'node_types...
COc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
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, 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...
[12.053292548500881, -0.18131094104308354, 12.053292548500881, 0.18131094104308354, 0.7238468901995488, 282.303, 268.191, 282.111675688, 106, 0, 0.3176913010307768, -0.46673355659872984, 0.46673355659872984, 0.3176913010307768, 1.1428571428571428, 1.9523809523809523, 2.7142857142857144, 1.9972847912260754, 814.76660745...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [10, 19], [20, 2], [19, 5], [18, 13]], [[2, 3], [4, 5], [6, 7], [8, 9], [13, 14], [15, 16], [17, 18], [19, 20]], []], 'node_types': ['C', 'O', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'O', 'N', 'C', 'C', '...