CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188470_p0 (2530456)

Formula C₆₄H₈₂ClF₂N₁₅O₁₁S₂

MW 1375.02

InChIKey DPQKUYBPPCXREN-BBVPCPLUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 177

Number_Heavy_Atoms 95

Number_Rings 8

Number_Bonds 184

Rotat_Bonds 35

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 26

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP 4.77

logP 12.9813

PSA 356.11

MR 369.096

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.6629

PM7_Total_Energy_ev -16560.99355

PM7_Electronic_Energy_ev -296229.18709

PM7_Dipole_Debye 14.46322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 936.81

PM7_COSMO_Volue_cubic_ang 1661.08

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.0720325948561245

OPENEYE_Name 4-[[4-[3-(~{tert}-butylsulfonylamino)-4-chloro-anilino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[1-[3-[2-[2-[2-[[3-(~{tert}-butylsulfonylamino)-5-[[2-[3-fluoro-4-(4-piperidylcarbamoyl)anilino]-5-methyl-pyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]-4-piperidyl]-2-fluoro-benzamide

SMILES c1cc(cc(c1C(=O)NC2CCNCC2)F)Nc3ncc(c(n3)Nc4cc(cc(c4)NS(=O)(=O)C(C)(C)C)C(=O)NCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C)C

Canonical_SMILES O=C(N1CCC(CC1)NC(=O)c1ccc(cc1F)Nc1ncc(c(n1)Nc1ccc(c(c1)NS(=O)(=O)C(C)(C)C)Cl)C)CCOCCOCCOCCNC(=O)c1cc(cc(c1)NS(=O)(=O)C(C)(C)C)Nc1nc(ncc1C)Nc1ccc(c(c1)F)C(=O)NC1CCNCC1

InChI 1/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)/f/h69,72-77H

InChI_3D 1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)

AuxInfo 1/1/N:47,48,49,50,51,52,53,54,3,4,5,1,2,6,37,38,39,40,55,41,42,56,43,44,57,58,59,60,61,62,7,8,10,12,11,9,13,14,18,19,17,45,46,21,22,20,23,24,15,16,28,26,27,25,36,29,30,35,33,34,31,32,63,64,95,91,92,69,79,65,66,71,72,77,78,73,74,67,68,75,76,70,83,82,80,81,84,85,86,87,88,89,90,93,94/E:(3,4,5)(6,7,8)(15,16)(17,18)(20,21)(23,24)(87,88)(89,90)/F:m/E:m/CRV:94.6,95.6/rA:177nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;;;;;s1;s2;d7s8;d13;d14;s5d9;s4d11;s3d12;s7d10;d8s10;s9;s12d15;s11d16;s6d25;s18;s19;;;s15;s16;s17;;;;;;s37;s38;s39;s40;s37s38;s39s40;s18;s19;;;;;;;s36;;s55;s56;;;s59;s60;s49s50s51;s52s53s54;s13d31;s14d32;d29s31;d30s32;s41s42;s36s43s44;s20s29;s23s30;s21s31;s22s32;s24;s25;s33s45;s34s46;s35s56;d33;d34;d35;d36;;;;;s57s59;s58s60;s61s62;s26;s27;s63s75d84d85;s64s76d86d87;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s69;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:24.0518,12.9628,0;3.4792,4.0014,0;24.3892,12.0214,0;3.4719,3.0014,0;1.7305,-2.9976,0;2.601,-3.5002,0;17.9766,8.1101,0;17.6671,6.4028,0;2.598,-1.4951,0;19.3003,6.9883,0;1.7368,3.009,0;22.7575,11.4313,0;0,1.0051,0;23.1384,7.8418,0;23.0622,13.1393,0;2.6108,4.5077,0;17.3279,7.3491,0;;22.1491,8.0197,0;1.7334,-1.9976,0;2.6052,2.5026,0;23.7471,11.2547,0;18.9611,7.9345,0;18.655,6.2176,0;3.4686,-1.9977,0;22.4101,12.3744,0;1.7353,4.0141,0;3.4745,-3.0028,0;.8674,-.4976,0;21.8129,8.9615,0;1.7348,1.0051,0;23.4455,9.5492,0;22.7248,14.0807,0;2.6181,5.5077,0;16.3442,7.529,0;4.2038,10.6293,0;22.139,17.2577,0;23.767,16.6578,0;1.4297,8.7049,0;2.7517,7.5812,0;22.4865,18.2009,0;24.1145,17.601,0;2.0807,9.4708,0;3.4027,8.3472,0;22.781,16.4909,0;1.7685,7.764,0;-.8653,-.5012,0;21.5027,7.2567,0;17.306,2.2816,0;18.7154,2.398,0;17.1896,3.691,0;7.584,-2.6105,0;6.2191,-2.9806,0;7.2139,-1.2456,0;5.1875,10.4494,0;15.0244,8.6507,0;6.1712,10.2695,0;14.0407,8.8305,0;8.1386,9.9098,0;12.0734,9.1903,0;9.1223,9.7299,0;11.0897,9.3701,0;17.9525,3.0445,0;6.7165,-2.1131,0;.8674,1.5126,0;23.7914,8.6056,0;1.7348,0,0;22.4562,9.7271,0;23.4761,18.3773,0;3.0705,9.2958,0;.8674,-1.4976,0;20.0906,9.2713,0;2.6023,1.5026,0;24.0886,10.3149,0;19.2455,4.5703,0;4.9815,-1.1182,0;23.3714,14.8435,0;1.7558,6.014,0;16.0081,8.4708,0;21.7409,14.2592,0;3.4878,6.0014,0;15.6966,6.767,0;3.8678,11.5711,0;19.3619,3.1609,0;17.8361,4.4539,0;5.3516,-2.4831,0;6.3464,-.7482,0;7.1549,10.0896,0;13.057,9.0104,0;10.106,9.55,0;21.4256,12.55,0;.8714,4.5179,0;18.599,3.8074,0;5.849,-1.6157,0;4.3405,-3.5028,0;24.3745,13.3447,0;3.9136,4.2489,0;24.8815,11.9336,0;3.9039,2.7495,0;1.2971,-3.247,0;2.5996,-4.0002,0;17.8079,8.5808,0;17.3427,6.0223,0;2.5973,-.9951,0;19.7925,6.9005,0;1.3035,2.7596,0;22.4365,11.0479,0;-.4337,1.2538,0;23.3064,7.3709,0;21.8168,16.8753,0;21.7067,17.509,0;24.259,16.5686,0;23.764,16.1578,0;.9956,8.4568,0;1.1104,9.0896,0;3.1829,7.3281,0;2.5768,7.1128,0;21.9943,18.2887,0;22.4865,18.7009,0;24.4389,17.9815,0;24.546,17.3485,0;1.6488,9.7227,0;2.2528,9.9402,0;3.8383,8.5927,0;3.7209,7.9615,0;22.3472,16.2422,0;1.2757,7.6798,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;21.1212,7.58,0;21.8842,6.9335,0;21.1794,6.8753,0;16.9245,2.6048,0;17.6874,1.9583,0;16.9827,1.9001,0;18.3921,2.0165,0;19.0387,2.7794,0;19.0969,2.0747,0;17.5128,4.0724,0;16.8663,3.3095,0;16.8081,4.0142,0;7.3353,-3.0443,0;7.8327,-2.1768,0;8.0177,-2.8593,0;6.6528,-3.2293,0;5.7853,-2.7319,0;5.9703,-3.4143,0;7.6477,-1.4943,0;6.7802,-.9969,0;7.4627,-.8118,0;5.0976,9.9575,0;5.2775,10.9412,0;14.9345,8.1588,0;15.1144,9.1425,0;6.0813,9.7777,0;6.2612,10.7614,0;14.1307,9.3224,0;13.9508,8.3387,0;8.2285,10.4016,0;8.0487,9.4179,0;11.9834,8.6984,0;12.1633,9.6821,0;9.0323,9.238,0;9.2122,10.2217,0;11.1796,9.862,0;10.9997,8.8783,0;23.6489,18.8465,0;.4344,-1.7476,0;19.9212,9.7417,0;3.0346,1.2513,0;24.581,10.2278,0;19.7375,4.4811,0;4.98,-.6182,0;23.8634,14.7543,0;1.3209,5.7672,0;16.3319,8.8518,0;

Duplicates CHEMBL5188470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.sdf

Formula	C₆₄H₈₂ClF₂N₁₅O₁₁S₂
MW	1375.02
InChIKey	DPQKUYBPPCXREN-BBVPCPLUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	177
Number_Heavy_Atoms	95
Number_Rings	8
Number_Bonds	184
Rotat_Bonds	35
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	26
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	4.77
logP	12.9813
PSA	356.11
MR	369.096
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.6629
PM7_Total_Energy_ev	-16560.99355
PM7_Electronic_Energy_ev	-296229.18709
PM7_Dipole_Debye	14.46322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	936.81
PM7_COSMO_Volue_cubic_ang	1661.08
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.0720325948561245
OPENEYE_Name	4-[[4-[3-(~{tert}-butylsulfonylamino)-4-chloro-anilino]-5-methyl-pyrimidin-2-yl]amino]-~{N}-[1-[3-[2-[2-[2-[[3-(~{tert}-butylsulfonylamino)-5-[[2-[3-fluoro-4-(4-piperidylcarbamoyl)anilino]-5-methyl-pyrimidin-4-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoyl]-4-piperidyl]-2-fluoro-benzamide
SMILES	c1cc(cc(c1C(=O)NC2CCNCC2)F)Nc3ncc(c(n3)Nc4cc(cc(c4)NS(=O)(=O)C(C)(C)C)C(=O)NCCOCCOCCOCCC(=O)N5CCC(CC5)NC(=O)c6ccc(cc6F)Nc7ncc(c(n7)Nc8ccc(c(c8)NS(=O)(=O)C(C)(C)C)Cl)C)C
Canonical_SMILES	O=C(N1CCC(CC1)NC(=O)c1ccc(cc1F)Nc1ncc(c(n1)Nc1ccc(c(c1)NS(=O)(=O)C(C)(C)C)Cl)C)CCOCCOCCOCCNC(=O)c1cc(cc(c1)NS(=O)(=O)C(C)(C)C)Nc1nc(ncc1C)Nc1ccc(c(c1)F)C(=O)NC1CCNCC1
InChI	1/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)/f/h69,72-77H
InChI_3D	1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
AuxInfo	1/1/N:47,48,49,50,51,52,53,54,3,4,5,1,2,6,37,38,39,40,55,41,42,56,43,44,57,58,59,60,61,62,7,8,10,12,11,9,13,14,18,19,17,45,46,21,22,20,23,24,15,16,28,26,27,25,36,29,30,35,33,34,31,32,63,64,95,91,92,69,79,65,66,71,72,77,78,73,74,67,68,75,76,70,83,82,80,81,84,85,86,87,88,89,90,93,94/E:(3,4,5)(6,7,8)(15,16)(17,18)(20,21)(23,24)(87,88)(89,90)/F:m/E:m/CRV:94.6,95.6/rA:177nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;;;;;s1;s2;d7s8;d13;d14;s5d9;s4d11;s3d12;s7d10;d8s10;s9;s12d15;s11d16;s6d25;s18;s19;;;s15;s16;s17;;;;;;s37;s38;s39;s40;s37s38;s39s40;s18;s19;;;;;;;s36;;s55;s56;;;s59;s60;s49s50s51;s52s53s54;s13d31;s14d32;d29s31;d30s32;s41s42;s36s43s44;s20s29;s23s30;s21s31;s22s32;s24;s25;s33s45;s34s46;s35s56;d33;d34;d35;d36;;;;;s57s59;s58s60;s61s62;s26;s27;s63s75d84d85;s64s76d86d87;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s69;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:24.0518,12.9628,0;3.4792,4.0014,0;24.3892,12.0214,0;3.4719,3.0014,0;1.7305,-2.9976,0;2.601,-3.5002,0;17.9766,8.1101,0;17.6671,6.4028,0;2.598,-1.4951,0;19.3003,6.9883,0;1.7368,3.009,0;22.7575,11.4313,0;0,1.0051,0;23.1384,7.8418,0;23.0622,13.1393,0;2.6108,4.5077,0;17.3279,7.3491,0;;22.1491,8.0197,0;1.7334,-1.9976,0;2.6052,2.5026,0;23.7471,11.2547,0;18.9611,7.9345,0;18.655,6.2176,0;3.4686,-1.9977,0;22.4101,12.3744,0;1.7353,4.0141,0;3.4745,-3.0028,0;.8674,-.4976,0;21.8129,8.9615,0;1.7348,1.0051,0;23.4455,9.5492,0;22.7248,14.0807,0;2.6181,5.5077,0;16.3442,7.529,0;4.2038,10.6293,0;22.139,17.2577,0;23.767,16.6578,0;1.4297,8.7049,0;2.7517,7.5812,0;22.4865,18.2009,0;24.1145,17.601,0;2.0807,9.4708,0;3.4027,8.3472,0;22.781,16.4909,0;1.7685,7.764,0;-.8653,-.5012,0;21.5027,7.2567,0;17.306,2.2816,0;18.7154,2.398,0;17.1896,3.691,0;7.584,-2.6105,0;6.2191,-2.9806,0;7.2139,-1.2456,0;5.1875,10.4494,0;15.0244,8.6507,0;6.1712,10.2695,0;14.0407,8.8305,0;8.1386,9.9098,0;12.0734,9.1903,0;9.1223,9.7299,0;11.0897,9.3701,0;17.9525,3.0445,0;6.7165,-2.1131,0;.8674,1.5126,0;23.7914,8.6056,0;1.7348,0,0;22.4562,9.7271,0;23.4761,18.3773,0;3.0705,9.2958,0;.8674,-1.4976,0;20.0906,9.2713,0;2.6023,1.5026,0;24.0886,10.3149,0;19.2455,4.5703,0;4.9815,-1.1182,0;23.3714,14.8435,0;1.7558,6.014,0;16.0081,8.4708,0;21.7409,14.2592,0;3.4878,6.0014,0;15.6966,6.767,0;3.8678,11.5711,0;19.3619,3.1609,0;17.8361,4.4539,0;5.3516,-2.4831,0;6.3464,-.7482,0;7.1549,10.0896,0;13.057,9.0104,0;10.106,9.55,0;21.4256,12.55,0;.8714,4.5179,0;18.599,3.8074,0;5.849,-1.6157,0;4.3405,-3.5028,0;24.3745,13.3447,0;3.9136,4.2489,0;24.8815,11.9336,0;3.9039,2.7495,0;1.2971,-3.247,0;2.5996,-4.0002,0;17.8079,8.5808,0;17.3427,6.0223,0;2.5973,-.9951,0;19.7925,6.9005,0;1.3035,2.7596,0;22.4365,11.0479,0;-.4337,1.2538,0;23.3064,7.3709,0;21.8168,16.8753,0;21.7067,17.509,0;24.259,16.5686,0;23.764,16.1578,0;.9956,8.4568,0;1.1104,9.0896,0;3.1829,7.3281,0;2.5768,7.1128,0;21.9943,18.2887,0;22.4865,18.7009,0;24.4389,17.9815,0;24.546,17.3485,0;1.6488,9.7227,0;2.2528,9.9402,0;3.8383,8.5927,0;3.7209,7.9615,0;22.3472,16.2422,0;1.2757,7.6798,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;21.1212,7.58,0;21.8842,6.9335,0;21.1794,6.8753,0;16.9245,2.6048,0;17.6874,1.9583,0;16.9827,1.9001,0;18.3921,2.0165,0;19.0387,2.7794,0;19.0969,2.0747,0;17.5128,4.0724,0;16.8663,3.3095,0;16.8081,4.0142,0;7.3353,-3.0443,0;7.8327,-2.1768,0;8.0177,-2.8593,0;6.6528,-3.2293,0;5.7853,-2.7319,0;5.9703,-3.4143,0;7.6477,-1.4943,0;6.7802,-.9969,0;7.4627,-.8118,0;5.0976,9.9575,0;5.2775,10.9412,0;14.9345,8.1588,0;15.1144,9.1425,0;6.0813,9.7777,0;6.2612,10.7614,0;14.1307,9.3224,0;13.9508,8.3387,0;8.2285,10.4016,0;8.0487,9.4179,0;11.9834,8.6984,0;12.1633,9.6821,0;9.0323,9.238,0;9.2122,10.2217,0;11.1796,9.862,0;10.9997,8.8783,0;23.6489,18.8465,0;.4344,-1.7476,0;19.9212,9.7417,0;3.0346,1.2513,0;24.581,10.2278,0;19.7375,4.4811,0;4.98,-.6182,0;23.8634,14.7543,0;1.3209,5.7672,0;16.3319,8.8518,0;
Duplicates	CHEMBL5188470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188470_p0.sdf