Datasets:
alxfgh
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FS-Mol

Dataset card Data Studio Files
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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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COC(=O)[C@@H]1C[C@@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
0
CHEMBL1614110
25,118.9
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CC(=O)OC[C@@H]1O[C@H](CC=NO[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)C=C[C@@H]1OC(C)=O
1
CHEMBL1614110
3,162.3
5.499997
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[11.349318387567545, -0.6021045104255649, 11.349318387567545, 0.0039303558482388645, 0.22606237720681807, 487.5970000000003, 450.30100000000033, 487.268235904, 192, 0, 0.3028165274801142, -0.46294006790641884, 0.46294006790641884, 0.3028165274801142, 1.2571428571428571, 2.057142857142857, 2.8, 1.518505660025649, 947.25...
[]
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CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
0
CHEMBL1614110
19,952.6
4.700001
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[]
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O=C(Nc1cccc2ccccc12)c1ccccc1
1
CHEMBL1614110
2.5
8.60206
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[]
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O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c3cccnc3c2O)c(O)c2ncccc12
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
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COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)o4)c3C[C@H]2CN1C(=O)c1ccccc1
0
CHEMBL1614110
39,810.7
4.4
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A
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[]
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CC#C[C@@]1(O)CC[C@H]2C3=C(C4=C(CC3)CC(=O)CC4)[C@H](c3ccc(N(C)C)cc3)C[C@]21C
0
CHEMBL1614110
12,589.3
4.899998
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A
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[]
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C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[]
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c1nc(NC2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
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CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2cccc(N)c2)c1
1
CHEMBL1614110
2,511.9
5.599998
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[]
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c1cncc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
0
CHEMBL1614110
25,118.9
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[]
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S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1
0
CHEMBL1614110
15,848.9
4.800001
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[]
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COc1ccccc1-c1nc(NCc2cnc(C)cn2)c2ccccc2n1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [16, 18], [20, 21], [22, 23], [24, 25], [7, 2], [26, 8], [19, 13], [25, 20]], [[2, 3], [4, 5], [6, 7], [8, 9], [13, 14], [15, 16], [18, 19], [10, 20], [21, 22], [23, 24], [25, 26]], []], 'node_types'...
CS(=O)(=O)Nc1cccc(-c2cc(NCc3cccs3)ncn2)c1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[11.354510411043531, -3.3119561814615026, 11.354510411043531, 0.5015805414222625, 0.7051906346113362, 360.46400000000006, 344.33600000000007, 360.0714677520001, 124, 0, 0.22931918863928374, -0.3650611487741804, 0.3650611487741804, 0.22931918863928374, 1.125, 2.0, 2.75, 1.7916681419143408, 924.7651736479545, 16.99335306...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [6, 7], [8, 9], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [16, 17], [18, 19], [20, 21], [23, 5], [22, 10], [19, 15]], [[1, 2], [1, 3], [5, 6], [7, 8], [10, 11], [15, 16], [17, 18], [12, 20], [21, 22], [9, 23]], []], 'node_types': ['C', 'S', 'O', 'O', 'N', 'C', 'C', '...
CN1CCN(c2ncnc3ccc(-c4ccoc4)cc23)CC1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[5.192153323718529, 0.9825675547996978, 5.192153323718529, 0.9825675547996978, 0.726832834248885, 294.3580000000001, 276.214, 294.148061196, 112, 0, 0.13948873274482534, -0.47196502463978834, 0.47196502463978834, 0.13948873274482534, 1.0, 1.8636363636363635, 2.6363636363636362, 1.7884702489893987, 776.4630910897382, 14...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [13, 14], [15, 16], [16, 17], [12, 18], [4, 20], [20, 21], [21, 1], [19, 5], [19, 9]], [[5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [18, 19], [17, 13]], []], 'node_types': ['C', 'N', 'C', 'C', 'N', 'C', 'N', 'C', 'N', 'C'...
COc1ccccc1CNc1ncncc1-c1ccoc1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[5.34847938712522, 0.6169425547996977, 5.34847938712522, 0.6169425547996977, 0.7767116495798096, 281.315, 266.195, 281.11642672, 106, 0, 0.13715851049288127, -0.4964065227502777, 0.4964065227502777, 0.13715851049288127, 1.2380952380952381, 2.142857142857143, 2.9523809523809526, 1.8286593991872728, 711.0560894658074, 14...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [16, 17], [18, 19], [19, 20], [7, 2], [15, 10]], [[2, 3], [4, 5], [6, 7], [10, 11], [12, 13], [14, 15], [17, 18], [20, 16]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', '...
O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
0
CHEMBL1614110
10,000
5
=
A
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[13.481793802721704, -4.874835729801312, 13.481793802721704, 0.013207293464779113, 0.4549646448916243, 502.4740000000001, 477.2740000000001, 502.18551096, 190, 0, 0.4159358464338855, -0.3386062575016632, 0.4159358464338855, 0.3386062575016632, 0.8571428571428571, 1.4857142857142858, 2.057142857142857, 1.441471042095941...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [21, 22], [21, 23], [21, 24], [25, 26], [26, 27], [27, 28], [27, 29], [27, 30], [16, 32], [12, 33], [33, 34], [8, 2], [34, 9], [32, 12], [31, 18]], [...
CCC1=C(C[C@H]2NCCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CCN2C1
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[5.646207026600626, 0.43195784049003716, 5.646207026600626, 0.43195784049003716, 0.6938092535219741, 418.5810000000003, 384.3090000000002, 418.262028328, 164, 0, 0.16056767263223012, -0.49285922083829903, 0.49285922083829903, 0.16056767263223012, 0.967741935483871, 1.7741935483870968, 2.5806451612903225, 1.459891986083...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [10, 11], [12, 13], [3, 15], [15, 16], [16, 17], [18, 19], [19, 20], [20, 21], [22, 23], [23, 24], [22, 25], [26, 27], [27, 28], [28, 29], [29, 30], [30, 2], [14, 5], [29, 16], [14, 9], [26, 17]], [[2, 3], [9, 10], [11, 12], [13, 14],...
c1ccc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)cc1
1
CHEMBL1614110
125.9
6.899974
=
A
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[5.840136175235832, 0.2993510224723568, 5.840136175235832, 0.2993510224723568, 0.7553714858558689, 340.4230000000002, 316.23100000000005, 340.17869262799996, 132, 0, 0.23080373898036127, -0.4934016927108716, 0.4934016927108716, 0.23080373898036127, 0.88, 1.68, 2.52, 1.1641991309207085, 684.5955507538417, 16.89913045768...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [13, 14], [15, 16], [16, 18], [18, 19], [19, 20], [7, 21], [21, 22], [3, 23], [24, 0], [22, 4], [17, 12], [20, 15]], [[0, 1], [2, 3], [12, 13], [14, 15], [16, 17], [23, 24]], []], 'node_types': ['C', 'C', 'C', 'C'...
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1cccnc1)c1ccccc1
1
CHEMBL1614110
25.1
7.600326
=
A
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[]
{'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], [24, 25], [26, 27], [19, 29], [30, 31], [32, 33], [14, 5], [17, 15], [28, 23], [34, 29], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14]...
CC(C)(C)C1CCC2(CC1)CCN(CCCN1CCOCC1)CC2
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[5.4360605475020485, 0.5156789215108502, 5.4360605475020485, 0.5156789215108502, 0.7707948382581129, 336.56400000000014, 296.244, 336.31406389999995, 140, 0, 0.059362109915482075, -0.3787927403784019, 0.3787927403784019, 0.059362109915482075, 0.8333333333333334, 1.375, 1.9166666666666667, 1.3377018280397555, 365.790208...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [19, 20], [20, 21], [12, 22], [22, 23], [9, 4], [21, 16], [23, 7]], [], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', ...
CCN(CC)C(=O)N[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
1
CHEMBL1614110
10
8
=
A
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[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', ...
CN(Cc1cccc2ccccc12)Cc1cccc2ccccc12
1
CHEMBL1614110
398.1
6.400008
=
A
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[2.3924074074074073, 0.9489826625094481, 2.3924074074074073, 0.9489826625094481, 0.472251867302037, 311.428, 290.26, 311.167399672, 118, 0, 0.02399020234829855, -0.29781770722583467, 0.29781770722583467, 0.02399020234829855, 0.5416666666666666, 0.9583333333333334, 1.4583333333333333, 1.6090856985052941, 895.24593508130...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [1, 13], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [12, 3], [23, 14], [12, 7], [23, 18]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C...
O=C(NN=C1C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(-c4cccc(Oc5ccccc5)c4)c3O)CC[C@@H]12)OCc1ccccc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[12.326247406608907, -1.2158051452123007, 12.326247406608907, 0.044597857576650135, 0.21102690356483583, 569.6140000000004, 538.3660000000003, 569.216200332, 216, 0, 0.42756553926746155, -0.49391991719034767, 0.49391991719034767, 0.42756553926746155, 0.9285714285714286, 1.6428571428571428, 2.4047619047619047, 1.2604085...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [8, 10], [10, 11], [11, 12], [13, 14], [13, 15], [15, 16], [17, 18], [19, 20], [20, 21], [21, 22], [23, 24], [25, 26], [15, 29], [29, 30], [12, 31], [31, 32], [32, 33], [1, 34], [34, 35], [35, 36], [37, 38], [39, 40], [33, 4], [41, 36], [33, ...
c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[]
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COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)cc1
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[]
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Cc1cccc([C@H](C)c2c[nH]cn2)c1C
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[4.307760770975056, 0.3575462962962961, 4.307760770975056, 0.3575462962962961, 0.7920749783499234, 200.28500000000003, 184.15699999999995, 200.131348512, 78, 0, 0.09228258974786273, -0.3508811944504247, 0.3508811944504247, 0.09228258974786273, 1.2666666666666666, 2.066666666666667, 2.7333333333333334, 2.419296207523662...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [6, 8], [9, 10], [10, 11], [13, 14], [13, 1], [12, 8]], [[1, 2], [3, 4], [8, 9], [11, 12], [5, 13]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0....
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
1
CHEMBL1614110
100
7
=
A
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[13.286454497148942, -0.37357481878093135, 13.286454497148942, 0.2140312683715464, 0.6029855228181046, 361.38000000000005, 345.2520000000001, 361.13388835200004, 134, 0, 0.28282608134830445, -0.35443983099029347, 0.35443983099029347, 0.28282608134830445, 1.037037037037037, 1.7777777777777777, 2.4814814814814814, 2.0489...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [12, 14], [8, 16], [16, 18], [18, 19], [20, 21], [22, 23], [18, 25], [26, 3], [25, 6], [15, 9], [24, 19]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [19, 20], [21, 22], [23, 24], [25, 26]], []], 'node_types':...
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
1
CHEMBL1614110
199.5
6.700057
=
A
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[8.387206160241874, 0.3561167800453515, 8.387206160241874, 0.3561167800453515, 0.5341643395360848, 303.40900000000005, 282.241, 303.17354767200004, 116, 0, 0.1994074812426094, -0.32551305286429194, 0.32551305286429194, 0.1994074812426094, 1.0, 1.7391304347826086, 2.5652173913043477, 1.8503067374080344, 833.669327098954...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 8], [7, 9], [9, 11], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [22, 2], [21, 12], [21, 16]], [[2, 3], [4, 5], [9, 10], [12, 13], [14, 15], [16, 17], [18, 19], [20, 21], [6, 22]], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C...
Cc1cnc(CNc2ccnc(-c3cccnc3)n2)cn1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[4.465207545981356, 0.566243071302595, 4.465207545981356, 0.566243071302595, 0.7884359949848573, 278.319, 264.20699999999994, 278.127994448, 104, 0, 0.16254370277071356, -0.36423728226166946, 0.36423728226166946, 0.16254370277071356, 1.0, 1.9523809523809523, 2.7142857142857144, 1.7300575703042944, 711.7433895622139, 14...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [10, 11], [11, 12], [13, 14], [15, 16], [4, 19], [20, 1], [18, 7], [17, 12]], [[1, 2], [3, 4], [7, 8], [9, 10], [12, 13], [14, 15], [16, 17], [11, 18], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'N', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C...
Oc1c2c(c(O)n1-c1ccc(F)cc1F)[C@H]1[C@H](O)[C@H](O)CC(=NOCc3ccccc3)[C@@H]1CC2
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[14.465754808008803, -1.2395017788515277, 14.465754808008803, 0.10366988314048231, 0.4368047576442175, 470.47200000000026, 446.2800000000003, 470.16532830799997, 178, 0, 0.20222409929273613, -0.49391882143904137, 0.49391882143904137, 0.20222409929273613, 1.0294117647058822, 1.7941176470588236, 2.5294117647058822, 1.513...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [4, 6], [6, 7], [8, 9], [10, 11], [10, 12], [13, 14], [3, 15], [15, 16], [16, 17], [16, 18], [18, 19], [18, 20], [20, 21], [22, 23], [23, 24], [24, 25], [26, 27], [28, 29], [21, 31], [31, 32], [32, 33], [6, 1], [13, 7], [31, 15], [33, 2], [30, 25]], [[1, 2], [3, 4], [7, 8],...
COC(=O)[C@@]1(Cc2ccc(F)cc2)C2=C(C)C(=O)C=C2CN1C(=O)c1ccccc1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[13.470003201898043, -1.5123204837490554, 13.470003201898043, 0.06529785525321263, 0.7328458320867587, 405.4250000000001, 385.26500000000016, 405.13763634, 152, 0, 0.3364174751394162, -0.4669966442029, 0.4669966442029, 0.3364174751394162, 1.1, 1.7666666666666666, 2.4, 1.9117342972196156, 1101.7856731825718, 21.46589084...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [9, 11], [4, 13], [14, 15], [14, 16], [16, 18], [19, 20], [20, 21], [21, 22], [22, 24], [25, 26], [27, 28], [21, 4], [29, 24], [12, 6], [19, 13]], [[2, 3], [6, 7], [8, 9], [11, 12], [13, 14], [16, 17], [18, 19], [22, 23], [24, 25], [26, 27],...
Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)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, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[13.084293986904015, -0.2616593792866939, 13.084293986904015, 0.2616593792866939, 0.9125302868960234, 338.2130000000001, 324.101, 337.05488102799995, 114, 0, 0.19853680256570366, -0.3540697064785648, 0.3540697064785648, 0.19853680256570366, 1.0909090909090908, 1.7727272727272727, 2.3636363636363638, 1.9863603140103097,...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [10, 11], [6, 12], [13, 14], [13, 15], [16, 17], [18, 19], [4, 20], [21, 1], [11, 7], [18, 12]], [[1, 2], [3, 4], [7, 8], [12, 13], [15, 16], [17, 18], [20, 21]], []], 'node_types': ['F', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'N', 'C', 'C', 'N'...
CN[C@H](Cc1ccccc1)c1cccc(OC)c1O
1
CHEMBL1614110
39.8
7.400117
=
A
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[10.203342466616277, 0.0532407407407407, 10.203342466616277, 0.0532407407407407, 0.8650560754122439, 257.33299999999997, 238.18099999999993, 257.141578848, 100, 0, 0.16202443127646224, -0.5040235743790551, 0.5040235743790551, 0.16202443127646224, 1.105263157894737, 1.8421052631578947, 2.473684210526316, 2.2719391616663...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [2, 10], [11, 12], [13, 14], [14, 15], [15, 16], [17, 18], [9, 4], [17, 10]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [14, 17]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'O'], ...
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C)c2n1
1
CHEMBL1614110
1,584.9
5.799998
=
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, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.492778643864952, -0.10224111866968966, 12.492778643864952, 0.10224111866968966, 0.7795385060543415, 309.37300000000005, 290.221, 309.15896022800007, 118, 0, 0.2731415261666199, -0.35443999982928726, 0.35443999982928726, 0.2731415261666199, 1.1304347826086956, 1.9130434782608696, 2.652173913043478, 1.939410201740146...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [9, 10], [10, 11], [12, 13], [14, 15], [8, 17], [17, 19], [19, 20], [19, 21], [22, 3], [21, 6], [16, 11]], [[3, 4], [5, 6], [7, 8], [11, 12], [13, 14], [15, 16], [17, 18], [21, 22]], []], 'node_types': ['C', 'C', 'N', 'C', 'N', 'C', 'C', 'N', 'C', 'C...
CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
1
CHEMBL1614110
501.2
6.299989
=
A
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[3.669195956160242, 1.0177588813303098, 3.669195956160242, 1.0177588813303098, 0.667210789278961, 290.4100000000001, 268.234, 290.178298704, 112, 0, 0.04585445246537916, -0.35787568232035605, 0.35787568232035605, 0.04585445246537916, 0.8636363636363636, 1.5909090909090908, 2.5, 1.8571347980655344, 800.3273885442868, 14...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [7, 8], [9, 10], [10, 11], [11, 12], [12, 13], [14, 15], [16, 17], [18, 19], [19, 20], [20, 21], [21, 1], [9, 4], [18, 13]], [[4, 5], [6, 7], [8, 9], [13, 14], [15, 16], [17, 18], [19, 11]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2-c1ccc2ccccc2c1
0
CHEMBL1614110
7,943.3
5.099999
=
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, 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...
[13.340929862685815, -1.143457210044511, 13.340929862685815, 0.00040532879818577783, 0.4701985263170327, 378.38300000000004, 364.2710000000002, 378.089208928, 138, 0, 0.33584137104736794, -0.477622999412764, 0.477622999412764, 0.33584137104736794, 0.6206896551724138, 1.2758620689655173, 2.0, 1.8597116298896634, 1364.62...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 10], [11, 12], [13, 14], [14, 15], [15, 17], [18, 19], [20, 21], [22, 23], [24, 25], [26, 27], [11, 1], [28, 19], [7, 2], [18, 10], [27, 22]], [[0, 1], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [14, 18], [19, 20], [21, 22], [23, 24], [25, 26]...
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1
0
CHEMBL1614110
10,000
5
=
A
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[]
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CC(CCN1CCCc2nc(C)c(C)cc21)=NO[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[]
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COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1c(C)noc1C)CC2
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[12.89520202056395, 0.07380425866349727, 12.89520202056395, 0.07380425866349727, 0.7849931616457384, 397.5190000000002, 366.27100000000013, 397.236541852, 156, 0, 0.2588659002177467, -0.4964259304591914, 0.4964259304591914, 0.2588659002177467, 1.103448275862069, 1.7586206896551724, 2.3793103448275863, 1.318052851714133...
[]
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COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
0
CHEMBL1614110
31,622.8
4.5
=
A
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[13.324334683605205, 0.15106385638027597, 13.324334683605205, 0.15106385638027597, 0.678835394966553, 422.57300000000026, 388.3010000000002, 422.268176328, 166, 0, 0.2307965063019496, -0.4945862545493104, 0.4945862545493104, 0.2307965063019496, 1.032258064516129, 1.7741935483870968, 2.4838709677419355, 1.35950098713676...
[]
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O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[12.401042046027165, -0.22083229871379184, 12.401042046027165, 0.22083229871379184, 0.8174553742427928, 371.50600000000003, 346.30600000000004, 371.16674804, 138, 0, 0.4147266039009642, -0.41020937886679887, 0.4147266039009642, 0.41020937886679887, 1.1538461538461537, 1.9615384615384615, 2.6923076923076925, 1.310185819...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [4, 5], [6, 7], [1, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [16, 23], [12, 24], [24, 25], [8, 3], [25, 9], [23, 12], [22, 18]], [[0, 1], [3, 4], [5, 6], [7, 8], [18, 19], [20, 21]], []], 'node_types': ['O', 'C...
FC(F)(F)c1ccccc1-c1nc(N2CCOCC2)c2ccccc2n1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[13.420608607461963, -4.467533856135049, 13.420608607461963, 0.013645833333333357, 0.6889328027025498, 359.35100000000006, 343.2230000000001, 359.124546792, 134, 0, 0.4166228368393789, -0.37777587338208873, 0.4166228368393789, 0.37777587338208873, 0.8846153846153846, 1.5769230769230769, 2.3461538461538463, 1.9230030077...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [1, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [21, 22], [23, 24], [9, 4], [25, 10], [18, 13], [24, 19]], [[4, 5], [6, 7], [8, 9], [10, 11], [12, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['F', '...
COc1ccccc1-c1nc(NCCNC(C)=O)c2ccccc2n1
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[10.998708091549139, -0.05179951051433718, 10.998708091549139, 0.05179951051433718, 0.6770583890518513, 336.39500000000004, 316.23500000000007, 336.15862588, 128, 0, 0.21643420485026604, -0.49599122666585, 0.49599122666585, 0.21643420485026604, 1.04, 1.8, 2.6, 1.9855306245891402, 895.4814173798367, 17.648053602125596, ...
[]
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COc1ccc(CNc2ncncc2-c2ccccc2C)c(OC)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[5.457491307677545, 0.5863711734693877, 5.457491307677545, 0.5863711734693877, 0.7353907177327254, 335.40700000000015, 314.23900000000003, 335.163376912, 128, 0, 0.13704960373801012, -0.4966244299835039, 0.4966244299835039, 0.13704960373801012, 1.0, 1.84, 2.6, 1.8682360903202089, 865.0650445123797, 17.6480536021256, 14...
[]
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CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(Cl)cc1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[]
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O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1
1
CHEMBL1614110
631
6.199971
=
A
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[11.047377383051986, -0.5423609186472949, 11.047377383051986, 0.09502215083564303, 0.7158153747441688, 352.8650000000002, 331.69700000000006, 352.13424097200004, 128, 0, 0.09497744470592336, -0.38675631135933924, 0.38675631135933924, 0.09497744470592336, 1.08, 1.88, 2.64, 1.8186853690716467, 872.7033742569107, 17.22540...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [6, 7], [8, 9], [8, 10], [12, 13], [14, 15], [16, 17], [1, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [18, 2], [24, 19], [11, 5], [18, 13]], [[2, 3], [5, 6], [7, 8], [10, 11], [4, 12], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['O', 'C', 'C', 'C'...
CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
0
CHEMBL1614110
10,000
5
=
A
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[13.218482344358517, 0.08593743991832037, 13.218482344358517, 0.08593743991832037, 0.6122396207978269, 377.5320000000001, 346.28400000000016, 377.246712612, 148, 0, 0.2746643094498933, -0.29754469258304345, 0.29754469258304345, 0.2746643094498933, 0.9285714285714286, 1.5, 2.0714285714285716, 1.9159848116112308, 954.765...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [4, 5], [5, 6], [6, 7], [6, 8], [8, 9], [8, 10], [10, 11], [12, 13], [14, 15], [4, 17], [17, 18], [17, 19], [19, 20], [21, 22], [23, 24], [19, 26], [26, 3], [16, 11], [25, 20]], [[3, 4], [11, 12], [13, 14], [15, 16], [20, 21], [22, 23], [24, 25], [26, 27]], []], 'node_types...
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccncc1Cl)c1ccccc1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[13.242353916058823, -0.28108999435275606, 13.242353916058823, 0.019145805960379958, 0.299648474691012, 498.0260000000001, 469.80200000000025, 497.187004816, 182, 0, 0.2529088793030179, -0.3446237834542077, 0.3446237834542077, 0.2529088793030179, 1.0, 1.7222222222222223, 2.4722222222222223, 1.345090284350308, 1424.1673...
[]
{'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], [24, 25], [26, 27], [28, 29], [19, 30], [31, 32], [33, 34], [14, 5], [17, 15], [28, 23], [35, 30], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10], [11, 12]...
O=C(CC(=O)c1ccccc1)O[C@H]1CN2CCC1CC2
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...
[11.945360292265054, -0.39110827664399017, 11.945360292265054, 0.019839485176787575, 0.4773587322795337, 273.33200000000005, 254.17999999999995, 273.136493468, 106, 0, 0.3135271721205175, -0.46036480327284723, 0.46036480327284723, 0.3135271721205175, 1.15, 1.85, 2.45, 1.5373375262121423, 491.70326574682065, 13.94938298...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 5], [6, 7], [8, 9], [1, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [18, 19], [10, 5], [17, 12], [19, 14]], [[0, 1], [3, 4], [5, 6], [7, 8], [9, 10]], []], 'node_types': ['O', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', '...
COc1cccc(-c2cncnc2-n2ccnc2)c1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[]
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Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
0
CHEMBL1614110
12,589.3
4.899998
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[]
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COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
1
CHEMBL1614110
1,995.3
5.699992
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A
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[]
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CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1Cl
1
CHEMBL1614110
1,584.9
5.799998
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[6.356631983775892, 0.6622440143752975, 6.356631983775892, 0.6622440143752975, 0.6689427715015668, 344.91099999999994, 323.74300000000005, 344.111397352, 120, 0, 0.04930722430070496, -0.3401168401355289, 0.3401168401355289, 0.04930722430070496, 1.173913043478261, 1.9565217391304348, 2.652173913043478, 2.160587707182032...
[]
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CC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C
1
CHEMBL1614110
6.3
8.200659
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A
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[]
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CCCCCC1=C2C=NC(CC(C)C)(C(=O)OC)CC2C(C)C1=O
1
CHEMBL1614110
5,011.9
5.299998
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[]
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O=C(NN=C1C[C@@H](O)[C@@H](O)[C@@H]2c3c(c(O)n(-c4ccc(F)cc4F)c3O)CC[C@@H]12)OCc1ccccc1
1
CHEMBL1614110
3,981.1
5.399997
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[14.498162997134903, -1.3266232437449756, 14.498162997134903, 0.031076561542379588, 0.3400419485422097, 513.4970000000003, 488.2970000000003, 513.17114196, 194, 0, 0.42756553926746155, -0.4939188214391151, 0.4939188214391151, 0.42756553926746155, 1.1081081081081081, 1.864864864864865, 2.5945945945945947, 1.425770607169...
[]
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CCc1cc2c(nc1CC)CCN(CCC(C)=NOC)C2
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[4.891268683016518, 0.962579758755354, 4.891268683016518, 0.962579758755354, 0.5966645536419584, 289.423, 262.207, 289.215412484, 116, 0, 0.10616388367220546, -0.3991921470840583, 0.3991921470840583, 0.10616388367220546, 1.380952380952381, 2.1904761904761907, 2.857142857142857, 2.041682442421244, 511.0018389196811, 15....
[]
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C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
0
CHEMBL1614110
12,589.3
4.899998
=
A
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[2.334809145880574, 1.1392454018644493, 2.334809145880574, 1.1392454018644493, 0.7160780584944451, 278.4190000000001, 254.22699999999992, 278.19032618809, 108, 0, 0.08201707929496654, -0.3279467663886652, 0.3279467663886652, 0.08201707929496654, 0.7142857142857143, 1.1428571428571428, 1.5714285714285714, 2.055589647998...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [6, 7], [8, 9], [10, 11], [6, 13], [14, 15], [16, 17], [5, 19], [19, 20], [20, 1], [12, 7], [18, 13]], [[5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'N+', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C...
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
1
CHEMBL1614110
2,511.9
5.599998
=
A
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[5.595634703733549, 0.29855202364554123, 5.595634703733549, 0.29855202364554123, 0.6744905567941374, 336.3670000000001, 318.22300000000007, 336.1230344760899, 126, 0, 0.23080098116659084, -0.49284078100225776, 0.49284078100225776, 0.23080098116659084, 1.0, 1.84, 2.64, 1.7524067385221962, 1012.4841662348883, 16.96589084...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [12, 13], [8, 14], [14, 15], [15, 16], [17, 18], [19, 20], [19, 22], [22, 23], [23, 24], [11, 2], [21, 16], [10, 5], [24, 18], [21, 7]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [16, 17], [18, 19], [20, 21]], []], 'node_types': ['C', 'O'...
C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1ccccc1)c1ccccc1
1
CHEMBL1614110
251.2
6.59998
=
A
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[13.222089912385728, -0.21633423093627813, 13.222089912385728, 0.009447874956533209, 0.32455031113341765, 462.59300000000013, 432.3530000000003, 462.2307282, 176, 0, 0.25127791851390524, -0.3446716905071657, 0.3446716905071657, 0.25127791851390524, 0.8285714285714286, 1.457142857142857, 2.1714285714285713, 1.3335630218...
[]
{'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], [24, 25], [26, 27], [19, 29], [30, 31], [32, 33], [14, 5], [17, 15], [28, 23], [34, 29], [13, 8]], [[2, 3], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14]...
C=C(C)c1ccccc1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[3.8253703703703703, 1.120925925925926, 3.8253703703703703, 1.120925925925926, 0.5315253963209767, 118.17899999999995, 108.09899999999998, 118.07825032, 46, 0, -0.02332520625238293, -0.09551616043242918, 0.09551616043242918, 0.02332520625238293, 1.2222222222222223, 1.7777777777777777, 2.111111111111111, 2.9814546140411...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [4, 5], [6, 7], [8, 3]], [[0, 1], [3, 4], [5, 6], [7, 8]], []], 'node_types': ['C', 'C', 'C', '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, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0...
Clc1ccc(-c2noc(CN3CCCCC3)n2)cc1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[5.862242161202494, 0.6284038013353492, 5.862242161202494, 0.6284038013353492, 0.8625122112264348, 277.75499999999994, 261.62699999999995, 277.098189812, 100, 0, 0.2406390856427402, -0.3375483409106607, 0.3375483409106607, 0.2406390856427402, 1.105263157894737, 1.8421052631578947, 2.5789473684210527, 1.698315808125699,...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [4, 17], [18, 1], [16, 5], [15, 10]], [[1, 2], [3, 4], [5, 6], [8, 16], [17, 18]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'N', 'O', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C...
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
1
CHEMBL1614110
6,309.6
5.199998
=
A
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[6.485185185185186, 0.04241307634164748, 6.485185185185186, 0.04241307634164748, 0.8428209643790592, 281.3990000000001, 258.2149999999999, 281.177964356, 110, 0, 0.10790980986791947, -0.3654595127348702, 0.3654595127348702, 0.10790980986791947, 0.8571428571428571, 1.3333333333333333, 1.8095238095238095, 1.7983765084959...
[]
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O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1Cc1ccc(F)cc1
0
CHEMBL1614110
19,952.6
4.700001
=
A
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[13.120967566394501, -0.3423921501722169, 13.120967566394501, 0.06020628621819135, 0.5363385120476454, 382.78200000000015, 370.68600000000015, 382.063281524, 134, 0, 0.3235588469552645, -0.42419942185382464, 0.42419942185382464, 0.3235588469552645, 1.0740740740740742, 1.8888888888888888, 2.6666666666666665, 1.745866457...
[]
{'adjacency_lists': [[[1, 2], [3, 4], [5, 6], [7, 8], [8, 9], [10, 11], [12, 13], [13, 14], [7, 16], [17, 18], [18, 19], [19, 20], [21, 22], [23, 24], [23, 25], [18, 1], [26, 20], [17, 4], [15, 9]], [[0, 1], [2, 3], [4, 5], [6, 7], [9, 10], [11, 12], [13, 15], [16, 17], [20, 21], [22, 23], [25, 26]], []], 'node_types':...
COC(=O)NC(c1ccc(Cl)cc1)C(C(=O)OC)C(C)=NCc1ccccc1
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[12.595073048766832, -0.8250113378684809, 12.595073048766832, 0.40846196040144434, 0.5561440685936296, 402.87800000000016, 379.6940000000002, 402.1346348960001, 148, 0, 0.4068702922825444, -0.4684467577413795, 0.4684467577413795, 0.4068702922825444, 1.0357142857142858, 1.6785714285714286, 2.25, 2.3945909443764615, 822....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 4], [4, 5], [5, 6], [7, 8], [9, 10], [9, 11], [5, 13], [13, 14], [14, 16], [16, 17], [13, 18], [18, 19], [20, 21], [21, 22], [23, 24], [25, 26], [12, 6], [27, 22]], [[2, 3], [6, 7], [8, 9], [11, 12], [14, 15], [18, 20], [22, 23], [24, 25], [26, 27]], []], 'node_types': ['C', 'O...
CN(C)CC/C=C1\c2ccccc2COc2ccccc21
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[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', '...
COc1ccc2c(c1)[nH]c1c(C)nccc12
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[5.212899896069539, 0.8654336734693878, 5.212899896069539, 0.8654336734693878, 0.6728642510267777, 212.25199999999998, 200.15599999999998, 212.094963004, 80, 0, 0.12047614076174222, -0.4966869749657554, 0.4966869749657554, 0.12047614076174222, 1.1875, 2.0625, 2.875, 2.452576266702656, 670.0549893020406, 11.120955864630...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [10, 11], [10, 12], [13, 14], [7, 2], [15, 9], [15, 5]], [[2, 3], [4, 5], [6, 7], [9, 10], [12, 13], [14, 15]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'N', 'C', 'C', 'C'], 'node_features': [[0.0, 1.0, 0.0, 0.0...
C[C@H]1C[C@@H]2[C@H]3CC=C4CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[13.570348091671368, -1.5359572100445114, 13.570348091671368, 0.003526066209869949, 0.3453934487047345, 521.4370000000004, 491.19700000000034, 520.1419440399999, 188, 0, 0.3747374505134159, -0.4573377268688494, 0.4573377268688494, 0.3747374505134159, 1.2857142857142858, 2.0285714285714285, 2.6857142857142855, 1.6215001...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [7, 8], [8, 9], [9, 11], [12, 13], [13, 14], [13, 15], [15, 16], [15, 17], [17, 18], [17, 19], [19, 20], [20, 21], [20, 22], [22, 23], [23, 24], [24, 26], [27, 28], [29, 30], [22, 31], [31, 33], [33, 34], [22, 1], [30, 26], [20, 3], [15, 4], [13, 7]]...
Cc1cnc(CNc2nc(-c3ccccc3C)nc3ccccc23)cn1
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, 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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[4.794189027462837, 0.5570430996472663, 4.794189027462837, 0.5570430996472663, 0.598900531051598, 341.41800000000006, 322.2660000000001, 341.16404560800004, 128, 0, 0.16191965342207154, -0.36371955079921797, 0.36371955079921797, 0.16191965342207154, 0.8461538461538461, 1.6538461538461537, 2.4615384615384617, 1.74637770...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [8, 9], [9, 10], [11, 12], [13, 14], [15, 16], [17, 18], [19, 20], [21, 22], [4, 24], [25, 1], [23, 7], [15, 10], [23, 18]], [[1, 2], [3, 4], [7, 8], [10, 11], [12, 13], [14, 15], [9, 17], [18, 19], [20, 21], [22, 23], [24, 25]], []], 'node_types': ['C', 'C'...
CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[6.874315464636519, 0.68767845415723, 6.874315464636519, 0.68767845415723, 0.3734283215865669, 405.96900000000005, 377.7450000000002, 405.185942196, 150, 0, 0.11890334730404349, -0.49226405413092245, 0.49226405413092245, 0.11890334730404349, 0.7241379310344828, 1.2413793103448276, 1.793103448275862, 1.8578317330150196,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [13, 14], [13, 15], [16, 17], [18, 19], [12, 21], [22, 23], [24, 25], [11, 27], [28, 8], [20, 15], [26, 21]], [[8, 9], [10, 11], [12, 13], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [25, 26], [27, 28]], []], ...
C[C@@]12CC3CC(N)(C1)C[C@](C)(C3)C2
1
CHEMBL1614110
316.2
6.500038
=
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, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[6.49125, 0.2251157407407407, 6.49125, 0.2251157407407407, 0.6076471131693595, 179.307, 158.13899999999998, 179.167399672, 74, 0, 0.016694830284585183, -0.32501102843810536, 0.32501102843810536, 0.016694830284585183, 0.9230769230769231, 1.4615384615384615, 1.8461538461538463, 2.0314966899206834, 207.05610392453644, 9.3...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [5, 7], [5, 8], [8, 9], [9, 10], [9, 11], [9, 12], [7, 1], [12, 1], [11, 3]], [], []], 'node_types': ['C', 'C', 'C', 'C', 'C', 'C', 'N', '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...
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
0
CHEMBL1614110
10,000
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, 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, 1, 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...
[12.147380952380953, -1.22984552154195, 12.147380952380953, 0.10888731418493336, 0.8847688106737668, 261.23299999999995, 250.14499999999992, 261.06372245200004, 98, 0, 0.34072285580564604, -0.47749702408527095, 0.47749702408527095, 0.34072285580564604, 1.368421052631579, 2.0526315789473686, 2.6842105263157894, 2.429100...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [5, 7], [4, 8], [8, 10], [11, 12], [13, 14], [13, 16], [16, 17], [17, 18], [15, 2], [15, 10], [18, 12]], [[3, 4], [5, 6], [8, 9], [10, 11], [12, 13], [14, 15]], []], 'node_types': ['C', 'C', 'N', 'C', 'C', 'C', 'O', 'O', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'O', ...
COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
0
CHEMBL1614110
31,622.8
4.5
=
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, 2, 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...
[12.214863086872121, -0.06601831131738711, 12.214863086872121, 0.06601831131738711, 0.8452420633257328, 373.884, 349.69200000000006, 373.155704688, 138, 0, 0.25096161820966295, -0.4967423533175088, 0.4967423533175088, 0.25096161820966295, 1.1153846153846154, 1.8461538461538463, 2.5384615384615383, 1.4070742737687576, 7...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 7], [7, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [19, 21], [15, 23], [23, 24], [25, 2], [24, 12], [22, 16]], [[2, 3], [4, 5], [7, 8], [16, 17], [18, 19], [21, 22], [6, 25]], []], 'node_types': ['C', 'O', 'C', '...
COc1cccc(-c2cc(NCc3ccc(OC)cc3OC)ncn2)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, 0, 0, 0, 0, 0...
[5.428176489533743, 0.5711624464600654, 5.428176489533743, 0.5711624464600654, 0.6987143144763804, 351.40600000000006, 330.238, 351.1582915320001, 134, 0, 0.12972186333530042, -0.49674448336054594, 0.49674448336054594, 0.12972186333530042, 0.8461538461538461, 1.6538461538461537, 2.423076923076923, 1.7699249726523796, 8...
[]
{'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], [15, 18], [19, 20], [20, 21], [22, 23], [25, 2], [24, 7], [19, 12]], [[2, 3], [4, 5], [7, 8], [12, 13], [14, 15], [18, 19], [9, 22], [23, 24], [6, 25]], []], 'node_types': ['C', 'O', 'C', 'C'...
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
1
CHEMBL1614110
199.5
6.700057
=
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, 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...
[6.360179078833179, -0.22255117787855916, 6.360179078833179, 0.22255117787855916, 0.5391871956552778, 381.69000000000005, 366.57000000000005, 380.02499614, 124, 0, 0.1022509807681916, -0.3669220090498758, 0.3669220090498758, 0.1022509807681916, 1.0, 1.75, 2.4166666666666665, 1.7958913326646333, 788.5333762573993, 16.94...
[]
{'adjacency_lists': [[[0, 1], [2, 3], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [11, 12], [7, 14], [15, 16], [17, 18], [17, 19], [20, 21], [4, 22], [23, 1], [13, 9], [20, 14]], [[1, 2], [3, 4], [10, 11], [12, 13], [14, 15], [16, 17], [19, 20], [22, 23]], []], 'node_types': ['Cl', 'C', 'C', 'C', 'C', 'C', 'O', 'C...
CN(C)CCOC(c1ccccc1)c1ccccc1
1
CHEMBL1614110
6,309.6
5.199998
=
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, 0, 0, 0, 0, 0, 0, 0, 1, 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...
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[]
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COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2)cc1
0
CHEMBL1614110
25,118.9
4.599999
=
A
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[12.80270199540596, 0.15186725137434176, 12.80270199540596, 0.15186725137434176, 0.7987926718270602, 378.51600000000013, 348.2760000000001, 378.2307282, 148, 0, 0.2533540828142604, -0.4967677698440854, 0.4967677698440854, 0.2533540828142604, 0.8928571428571429, 1.5, 2.107142857142857, 1.2830923176179114, 770.0122643672...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [17, 18], [19, 20], [14, 22], [22, 23], [11, 24], [24, 25], [5, 26], [27, 2], [25, 8], [23, 11], [21, 16]], [[2, 3], [4, 5], [6, 7], [16, 17], [18, 19], [20, 21], [26, 27]], []], 'n...
CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
0
CHEMBL1614110
10,000
5
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A
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[6.157901409462706, 0.799326525363232, 6.157901409462706, 0.799326525363232, 0.6542213588943052, 315.869, 297.725, 315.084848256, 108, 0, 0.041718972751786265, -0.3090916887159408, 0.3090916887159408, 0.041718972751786265, 1.0476190476190477, 1.8095238095238095, 2.619047619047619, 2.052872705278653, 691.3677237596133, ...
[]
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Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[13.391455125428823, -0.30288331320204875, 13.391455125428823, 0.16054179316354622, 0.6577452185749303, 410.4930000000003, 383.27700000000016, 410.211804324, 158, 0, 0.25648037354974157, -0.35589095870673193, 0.35589095870673193, 0.25648037354974157, 1.2, 2.033333333333333, 2.8666666666666667, 1.2328492308842516, 1128....
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [4, 5], [5, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [13, 14], [15, 16], [16, 17], [18, 19], [19, 20], [21, 22], [13, 24], [24, 25], [4, 26], [26, 27], [27, 28], [28, 29], [25, 10], [29, 3], [23, 14], [23, 17]], [[2, 3], [5, 6], [14, 15], [17, 18], [19, 21...
COC(=O)N[C@H](c1ccccc1)[C@@]1(C)C[C@@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
1
CHEMBL1614110
31.6
7.500313
=
A
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[13.032089317208365, -0.4638922906352343, 13.032089317208365, 0.005661244436045765, 0.5545065418752438, 416.52100000000013, 388.2970000000002, 416.209992756, 160, 0, 0.40685311796334533, -0.4528722835516785, 0.4528722835516785, 0.40685311796334533, 1.0, 1.6774193548387097, 2.3870967741935485, 1.4917847878116917, 1098.0...
[]
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CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
1
CHEMBL1614110
794.3
6.100015
=
A
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[9.927780612244899, -0.576597222222222, 9.927780612244899, 0.576597222222222, 0.8267601226408481, 264.372, 244.21199999999993, 264.16264864, 102, 0, 0.10830539160346225, -0.3093180378954803, 0.3093180378954803, 0.10830539160346225, 0.9, 1.35, 1.7, 2.501210553249626, 527.8721469716293, 14.424438962994, 12.08214344526927...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [1, 3], [3, 4], [4, 5], [5, 6], [5, 8], [9, 10], [11, 12], [5, 14], [15, 16], [17, 18], [13, 8], [19, 14]], [[8, 9], [10, 11], [12, 13], [14, 15], [16, 17], [18, 19]], [[6, 7]]], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'N', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'...
NS(=O)(=O)c1cc2c(cc1Cl)=NC(CCC(=O)O)=NS=2(=O)O
1
CHEMBL1614110
1,995.3
5.699992
=
A
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[12.156038832199545, -4.188607927324331, 12.156038832199545, 0.0552881708238846, 0.6248033862224385, 367.79200000000003, 357.71200000000005, 366.96995472, 120, 0, 0.3032991158947867, -0.481220507228974, 0.481220507228974, 0.3032991158947867, 1.4090909090909092, 2.0454545454545454, 2.590909090909091, 2.7342576452970753,...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [5, 6], [6, 7], [7, 8], [9, 10], [11, 12], [12, 13], [13, 14], [14, 15], [15, 17], [18, 19], [19, 21], [9, 4]], [[1, 2], [1, 3], [4, 5], [8, 9], [7, 11], [15, 16], [12, 18], [19, 20], [19, 6]], []], 'node_types': ['N', 'S', 'O', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'Cl', 'N', 'C', 'C...
CCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
0
CHEMBL1614110
10,000
5
=
A
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[12.823652525825146, -1.581118630322499, 12.823652525825146, 0.015838766061980758, 0.6005702926906202, 357.4940000000002, 326.24600000000004, 357.230393852, 142, 0, 0.34359342379088076, -0.45010364604028985, 0.45010364604028985, 0.34359342379088076, 1.1538461538461537, 1.8076923076923077, 2.423076923076923, 2.056554750...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [2, 5], [5, 6], [7, 8], [8, 9], [9, 10], [10, 12], [12, 13], [12, 14], [15, 16], [17, 18], [12, 20], [20, 21], [21, 22], [22, 23], [23, 24], [24, 25], [19, 14], [25, 20]], [[10, 11], [14, 15], [16, 17], [18, 19]], [[6, 7]]], 'node_types': ['C', 'C', 'N', 'C', 'C', '...
N=C(N)N=C(N)Nc1cccc(Cl)c1
0
CHEMBL1614110
39,810.7
4.4
=
A
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[6.877010879454662, -0.3499740173847312, 6.877010879454662, 0.05533950617283967, 0.41120263868192336, 211.656, 201.576, 211.06247299999998, 74, 0, 0.2151855763536771, -0.36928873139409685, 0.36928873139409685, 0.2151855763536771, 1.4285714285714286, 2.142857142857143, 2.7142857142857144, 2.7397706341145542, 373.7493176...
[]
{'adjacency_lists': [[[1, 2], [1, 3], [4, 5], [4, 6], [6, 7], [8, 9], [10, 11], [11, 12], [13, 7]], [[0, 1], [3, 4], [7, 8], [9, 10], [11, 13]], []], 'node_types': ['N', 'C', 'N', 'N', 'C', 'N', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', '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,...
CS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
1
CHEMBL1614110
398.1
6.400008
=
A
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[12.953334130234104, -4.85649566053204, 12.953334130234104, 0.009384251385739617, 0.6887582319968052, 430.41400000000004, 410.2540000000001, 430.1149682, 158, 0, 0.41593584643390913, -0.29787911684298735, 0.41593584643390913, 0.29787911684298735, 0.9285714285714286, 1.3928571428571428, 1.7857142857142858, 1.67658219933...
[]
{'adjacency_lists': [[[0, 1], [1, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [7, 10], [10, 11], [11, 12], [12, 13], [14, 15], [15, 16], [16, 17], [16, 18], [16, 19], [20, 21], [21, 22], [22, 23], [22, 24], [22, 25], [11, 27], [9, 4], [26, 13], [27, 7]], [[1, 2], [1, 3], [13, 14], [15, 20], [21, 26]], []], 'node_types'...
C=CC[C@@H]1C=C[C@H](ON=C(C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](CO)O1
1
CHEMBL1614110
3,981.1
5.399997
=
A
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[9.621922231635331, -0.4108582753379626, 9.621922231635331, 0.06168140518543619, 0.39790616824665564, 413.5620000000001, 378.2820000000002, 413.26784197999996, 164, 0, 0.17359288907930862, -0.39350738977347155, 0.39350738977347155, 0.17359288907930862, 1.4, 2.2333333333333334, 3.0, 1.5950789513917936, 790.1459867838108...
[]
{'adjacency_lists': [[[1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [7, 8], [9, 10], [9, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [19, 20], [20, 21], [22, 23], [22, 24], [6, 26], [26, 27], [27, 28], [26, 29], [29, 3], [25, 13], [25, 18]], [[0, 1], [4, 5], [8, 9], [18, 19], [20, 22], [24, 25]...
CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21
0
CHEMBL1614110
10,000
5
=
A
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[10.286686382413503, 0.24058423381208272, 10.286686382413503, 0.24058423381208272, 0.6467625697996854, 466.6220000000003, 428.31800000000027, 466.283157696, 184, 0, 0.16056747415769082, -0.5042477608165562, 0.5042477608165562, 0.16056747415769082, 0.9117647058823529, 1.6176470588235294, 2.3529411764705883, 1.4300286761...
[]
{'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], [30, 31], [29, 32], [19, 2], [33, 21], [17, 4], [33, 25], [16, 7]...
NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
0
CHEMBL1614110
31,622.8
4.5
=
A
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[10.409845049130762, -0.16828278533635754, 10.409845049130762, 0.03146140400604702, 0.7280859941426031, 329.44, 302.22400000000005, 329.19909372399997, 130, 0, 0.16064306560695907, -0.5042525691762797, 0.5042525691762797, 0.16064306560695907, 1.0416666666666667, 1.6666666666666667, 2.25, 1.5268006796747136, 635.8087492...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [11, 13], [9, 14], [4, 15], [15, 16], [17, 18], [19, 20], [20, 21], [22, 23], [17, 2], [13, 5], [22, 16], [14, 5], [12, 7]], [[16, 17], [18, 19], [20, 22]], []], 'node_types': ['N', 'C', 'C', 'O', ...
Cc1ncc(CSc2ccccc2N)c(CO)c1O
1
CHEMBL1614110
631
6.199971
=
A
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[]
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CC(C)NC[C@@H](O)COc1cccc2ccccc12
0
CHEMBL1614110
7,943.3
5.099999
=
A
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[9.843953766691861, -0.4987329931972795, 9.843953766691861, 0.2993329554043842, 0.8375057924076362, 259.34900000000005, 238.18099999999995, 259.157228912, 102, 0, 0.12675869165350548, -0.49019502312328916, 0.49019502312328916, 0.12675869165350548, 1.105263157894737, 1.8421052631578947, 2.6315789473684212, 1.97794178230...
[]
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COc1cccc(/C=C/C2=CC3(C)CC2(C)C(c2cccc(OC)c2)CC3=O)c1
1
CHEMBL1614110
3,162.3
5.499997
=
A
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[13.04103190024862, -0.3768176020408165, 13.04103190024862, 0.09286564625850335, 0.647682031946614, 388.5070000000001, 360.28300000000013, 388.20384475599997, 150, 0, 0.1427051802739103, -0.4967577687650112, 0.4967577687650112, 0.1427051802739103, 0.9655172413793104, 1.6551724137931034, 2.3793103448275863, 1.7226967876...
[]
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CN1CCN(c2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
1
CHEMBL1614110
1,995.3
5.699992
=
A
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[5.512732027422233, 0.2677675178475074, 5.512732027422233, 0.2677675178475074, 0.7097955352114469, 348.4060000000001, 328.2460000000001, 348.15862588, 132, 0, 0.23080068800610928, -0.4535950382923515, 0.4535950382923515, 0.23080068800610928, 0.8846153846153846, 1.6923076923076923, 2.576923076923077, 1.6229712370782727,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [7, 8], [9, 10], [11, 12], [12, 14], [14, 15], [15, 16], [17, 18], [19, 20], [21, 22], [4, 24], [24, 25], [25, 1], [23, 5], [13, 8], [23, 18], [16, 11]], [[5, 6], [8, 9], [10, 11], [12, 13], [7, 17], [18, 19], [20, 21], [22, 23]], []], 'node_types': ...
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
1
CHEMBL1614110
631
6.199971
=
A
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[13.275525425285526, -0.36311533122864126, 13.275525425285526, 0.03526163706223251, 0.744471639277388, 369.4000000000002, 349.2400000000001, 369.1601031, 140, 0, 0.2783288758652379, -0.37635820338853454, 0.37635820338853454, 0.2783288758652379, 1.2962962962962963, 2.111111111111111, 2.814814814814815, 1.89089266501957,...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [12, 14], [8, 16], [16, 18], [18, 19], [19, 20], [20, 21], [21, 22], [22, 23], [23, 24], [18, 25], [26, 3], [25, 6], [15, 9], [24, 20]], [[3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [14, 15], [16, 17], [25, 26]], []], 'node_types':...
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
1
CHEMBL1614110
5,011.9
5.299998
=
A
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[12.191507656705168, 0.23674227870160425, 12.191507656705168, 0.23674227870160425, 0.5363384776583598, 289.4189999999999, 262.203, 289.20417910400005, 116, 0, 0.16365339511233581, -0.49360123811727546, 0.49360123811727546, 0.16365339511233581, 1.1428571428571428, 1.8571428571428572, 2.5238095238095237, 1.75910752961185...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [6, 7], [8, 9], [9, 11], [11, 12], [12, 13], [13, 14], [14, 15], [15, 16], [16, 17], [17, 18], [8, 19], [20, 5], [18, 13]], [[5, 6], [7, 8], [9, 10], [19, 20]], []], 'node_types': ['C', 'C', 'C', 'C', 'O', 'C', 'C', 'C', 'C', 'C', 'O', 'C', 'C', 'N', 'C', 'C...
COc1ccccc1-c1cncnc1Nc1ccc(F)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, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0...
[12.998480563381356, -0.2794540653216697, 12.998480563381356, 0.2794540653216697, 0.7889554290234893, 295.317, 281.205, 295.112090288, 110, 0, 0.14130570711681337, -0.4961107255947097, 0.4961107255947097, 0.14130570711681337, 1.0, 1.7727272727272727, 2.5454545454545454, 2.0111239588929832, 774.867643119205, 15.36359655...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [7, 8], [9, 10], [11, 12], [13, 14], [14, 15], [16, 17], [18, 19], [18, 20], [7, 2], [13, 8], [21, 15]], [[2, 3], [4, 5], [6, 7], [8, 9], [10, 11], [12, 13], [15, 16], [17, 18], [20, 21]], []], 'node_types': ['C', 'O', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'C...
NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
1
CHEMBL1614110
1,258.9
5.900009
=
A
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[12.62862715229588, -3.531803479213272, 12.62862715229588, 0.2892627229777931, 0.5033918572274587, 396.9840000000001, 367.75200000000007, 396.16382684800004, 144, 0, 0.2406805131416846, -0.33047350396342257, 0.33047350396342257, 0.2406805131416846, 0.8076923076923077, 1.3846153846153846, 2.076923076923077, 1.7864199679...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [4, 5], [5, 6], [6, 7], [7, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 15], [16, 17], [18, 19], [20, 21], [20, 22], [23, 24], [25, 15], [25, 19]], [[12, 13], [12, 14], [15, 16], [17, 18], [19, 20], [22, 23], [24, 25]], []], 'node_types': ['N', 'C', 'C', 'C', 'C',...
CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
1
CHEMBL1614110
631
6.199971
=
A
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[9.952135928445452, 0.17676004661123712, 9.952135928445452, 0.17676004661123712, 0.8650420358096297, 287.79, 269.64599999999996, 287.107691876, 104, 0, 0.1339857170812096, -0.5063842079051935, 0.5063842079051935, 0.1339857170812096, 1.2, 1.95, 2.7, 2.1212432207368175, 611.8871109583482, 14.11251969619286, 11.5125141610...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [2, 3], [3, 4], [5, 6], [6, 7], [8, 9], [8, 10], [11, 12], [12, 13], [14, 15], [16, 17], [12, 19], [19, 1], [11, 4], [18, 13]], [[4, 5], [6, 8], [10, 11], [13, 14], [15, 16], [17, 18]], []], 'node_types': ['C', 'N', 'C', 'C', 'C', 'C', 'C', 'Cl', 'C', 'O', 'C', 'C', 'C', 'C', 'C', ...
COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccc(-c4ccccc4)cc2)C3)cc1
0
CHEMBL1614110
15,848.9
4.800001
=
A
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[12.826099793746227, 0.12979945290995354, 12.826099793746227, 0.12979945290995354, 0.5973356750062263, 412.5330000000001, 384.3090000000002, 412.215078136, 158, 0, 0.25335411729212653, -0.4967677698440854, 0.4967677698440854, 0.25335411729212653, 0.8064516129032258, 1.4193548387096775, 2.032258064516129, 1.160697950787...
[]
{'adjacency_lists': [[[0, 1], [1, 2], [3, 4], [5, 6], [6, 8], [8, 9], [9, 10], [10, 11], [11, 12], [12, 13], [11, 14], [14, 15], [15, 16], [17, 18], [19, 20], [21, 22], [23, 24], [19, 26], [15, 28], [5, 29], [30, 2], [13, 8], [27, 16], [28, 11], [25, 20]], [[2, 3], [4, 5], [6, 7], [16, 17], [18, 19], [20, 21], [22, 23]...