CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191207 (105057)

Formula C₄₇H₇₉N₃O₃₅

MW 1246.14

InChIKey HNWYZNPIWQZIMZ-POXIHDQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 164

Number_Heavy_Atoms 85

Number_Rings 7

Number_Bonds 170

Rotat_Bonds 43

Unbranched_Chain 2

Chiral_Centers 34

ONatoms 38

HB_Donor 22

HB_Acceptor 22

OpenEye_HB_Donors 22

OpenEye_HB_Acceptors 35

Lipinski_HB_Donors 22

Lipinski_HB_Acceptors 38

Lipinski_Violations 3

XLogP3 0

XLogP -13.1

logP -14.033

PSA 591.66

MR 258.429

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1508.62812

PM7_Total_Energy_ev -17733.08428

PM7_Electronic_Energy_ev -279397.64835

PM7_Dipole_Debye 3.30404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 922.18

PM7_COSMO_Volue_cubic_ang 1363.96

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 9.944

PM7_Global_Hardness_ev 4.972

PM7_Global_Softness_ev 0.2011263073209976

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.243

PM7_Electrophilicity_ev 2.3189062751407885

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)OC7C(C(C(CO7)O)O)O)O)NC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)NC(=O)C

InChI 1/C47H79N3O35/c1-11(56)48-21-30(66)36(18(7-54)75-41(21)72)81-43-23(50-13(3)58)31(67)37(19(8-55)79-43)82-47-40(85-45-34(70)24(60)14(59)9-73-45)38(28(64)20(80-47)10-74-44-35(71)32(68)26(62)16(5-52)77-44)83-46-39(33(69)27(63)17(6-53)78-46)84-42-22(49-12(2)57)29(65)25(61)15(4-51)76-42/h14-47,51-55,59-72H,4-10H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)/f/h48-50H

InChI_3D 1S/C47H79N3O35/c1-11(56)48-21-30(66)36(18(7-54)75-41(21)72)81-43-23(50-13(3)58)31(67)37(19(8-55)79-43)82-47-40(85-45-34(70)24(60)14(59)9-73-45)38(28(64)20(80-47)10-74-44-35(71)32(68)26(62)16(5-52)77-44)83-46-39(33(69)27(63)17(6-53)78-46)84-42-22(49-12(2)57)29(65)25(61)15(4-51)76-42/h14-47,51-55,59-72H,4-10H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+/m1/s1

AuxInfo 1/1/N:39,40,41,42,43,44,46,47,4,45,1,2,3,8,26,27,28,30,31,29,5,6,7,12,16,17,18,19,10,9,11,13,14,22,23,20,21,15,24,25,32,33,34,36,35,37,38,48,49,50,75,76,77,78,79,51,52,53,61,65,68,69,70,71,63,62,64,66,67,72,73,74,54,85,59,55,56,57,60,58,81,82,80,83,84/F:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s10;s13;s14;s15;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s30;s31;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s33;s27s36;s28s37;s29s38;s30s32;s31s34;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s32;s42;s43;s44;s46;s47;s15s37;s20s34;s21s38;s24s33;s25s35;s36s45;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-10.3696,2.3474,0;9.0131,3.1408,0;-4.9392,2.6717,0;-.8675,1.5027,0;-8.7951,4.1732,0;6.9046,4.3098,0;-3.6145,3.7876,0;-.8675,.4975,0;-7.9262,3.6782,0;7.7706,4.8098,0;-2.747,3.2901,0;;2.7654,11.19,0;5.0895,1.2317,0;2.4626,4.8479,0;7.7765,5.8099,0;1.783,11.3772,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;-1.8795,3.7876,0;.8675,.4975,0;3.1,10.2476,0;5.0924,2.2318,0;1.8182,4.0831,0;6.9074,6.315,0;1.1286,10.6142,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;-1.8795,4.7928,0;-8.7981,5.1784,0;6.0355,4.815,0;-3.6145,4.7928,0;.8675,1.5027,0;2.4456,9.4846,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;9.6551,2.3741,0;-5.2794,1.7314,0;6.2699,7.0854,0;-.3997,9.7616,0;3.0142,.2914,0;1.7486,7.61,0;-6.4629,6.8273,0;-1.2745,6.4349,0;-9.3857,2.5258,0;8.0281,2.9681,0;-3.9547,2.8473,0;-11.0161,3.1103,0;9.356,4.0802,0;-5.5835,3.4365,0;0,2.0104,0;6.0325,5.8201,0;1.4565,9.664,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;9.4952,5.107,0;-2.105,2.5235,0;.642,-.7667,0;4.4917,11.477,0;6.0745,1.4044,0;8.3814,7.452,0;2.4024,13.0139,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;3.7352,9.4753,0;-10.52,4.8661,0;5.6324,7.8559,0;-1.273,9.2744,0;2.6741,-.6489,0;-6.12,7.7667,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;-.1558,4.0898,0;5.4354,3.1711,0;1.2132,2.441,0;2.0971,8.5473,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;6.5824,3.9275,0;-4.107,3.874,0;-1.36,.5838,0;-8.2461,3.294,0;7.9407,4.3397,0;-3.0681,2.9068,0;-.321,-.3833,0;2.7712,11.69,0;5.261,.762,0;2.897,5.0954,0;8.2684,5.7206,0;1.353,11.6322,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;-1.7094,3.3174,0;1.36,.5838,0;3.5352,10.4938,0;5.5847,2.144,0;2.2505,3.8319,0;7.2307,6.6964,0;.8121,11.0013,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;-1.3873,4.705,0;-8.9723,5.647,0;5.543,4.9013,0;-3.7874,5.262,0;1.3597,1.4149,0;2.8763,9.2308,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;9.2717,2.0531,0;10.0384,2.6951,0;9.9761,1.9908,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;5.8847,6.7667,0;6.6551,7.4042,0;-.6433,10.1982,0;-.1561,9.3249,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-6.9326,6.9988,0;-5.9933,6.6559,0;-1.7437,6.6078,0;-.8054,6.2621,0;-9.0624,2.1444,0;7.8566,2.4985,0;-3.6326,2.4649,0;-1.9551,-1.2359,0;-7.452,2.4433,0;9.668,5.5762,0;-2.2764,2.0538,0;.4706,-1.2363,0;4.6673,11.9451,0;6.3955,1.0211,0;8.8741,7.5369,0;2.0859,13.401,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;4.2284,9.5573,0;-10.8433,5.2475,0;5.1394,7.7724,0;-1.7023,9.5308,0;2.9962,-1.0313,0;-6.441,8.15,0;-1.2487,7.7575,0;

Duplicates ChEBI191207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.sdf

Formula	C₄₇H₇₉N₃O₃₅
MW	1246.14
InChIKey	HNWYZNPIWQZIMZ-POXIHDQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	164
Number_Heavy_Atoms	85
Number_Rings	7
Number_Bonds	170
Rotat_Bonds	43
Unbranched_Chain	2
Chiral_Centers	34
ONatoms	38
HB_Donor	22
HB_Acceptor	22
OpenEye_HB_Donors	22
OpenEye_HB_Acceptors	35
Lipinski_HB_Donors	22
Lipinski_HB_Acceptors	38
Lipinski_Violations	3
XLogP3	0
XLogP	-13.1
logP	-14.033
PSA	591.66
MR	258.429
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1508.62812
PM7_Total_Energy_ev	-17733.08428
PM7_Electronic_Energy_ev	-279397.64835
PM7_Dipole_Debye	3.30404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	922.18
PM7_COSMO_Volue_cubic_ang	1363.96
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	9.944
PM7_Global_Hardness_ev	4.972
PM7_Global_Softness_ev	0.2011263073209976
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.243
PM7_Electrophilicity_ev	2.3189062751407885
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)OC7C(C(C(CO7)O)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)NC(=O)C
InChI	1/C47H79N3O35/c1-11(56)48-21-30(66)36(18(7-54)75-41(21)72)81-43-23(50-13(3)58)31(67)37(19(8-55)79-43)82-47-40(85-45-34(70)24(60)14(59)9-73-45)38(28(64)20(80-47)10-74-44-35(71)32(68)26(62)16(5-52)77-44)83-46-39(33(69)27(63)17(6-53)78-46)84-42-22(49-12(2)57)29(65)25(61)15(4-51)76-42/h14-47,51-55,59-72H,4-10H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)/f/h48-50H
InChI_3D	1S/C47H79N3O35/c1-11(56)48-21-30(66)36(18(7-54)75-41(21)72)81-43-23(50-13(3)58)31(67)37(19(8-55)79-43)82-47-40(85-45-34(70)24(60)14(59)9-73-45)38(28(64)20(80-47)10-74-44-35(71)32(68)26(62)16(5-52)77-44)83-46-39(33(69)27(63)17(6-53)78-46)84-42-22(49-12(2)57)29(65)25(61)15(4-51)76-42/h14-47,51-55,59-72H,4-10H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+/m1/s1
AuxInfo	1/1/N:39,40,41,42,43,44,46,47,4,45,1,2,3,8,26,27,28,30,31,29,5,6,7,12,16,17,18,19,10,9,11,13,14,22,23,20,21,15,24,25,32,33,34,36,35,37,38,48,49,50,75,76,77,78,79,51,52,53,61,65,68,69,70,71,63,62,64,66,67,72,73,74,54,85,59,55,56,57,60,58,81,82,80,83,84/F:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s10;s13;s14;s15;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s30;s31;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s33;s27s36;s28s37;s29s38;s30s32;s31s34;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s32;s42;s43;s44;s46;s47;s15s37;s20s34;s21s38;s24s33;s25s35;s36s45;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-10.3696,2.3474,0;9.0131,3.1408,0;-4.9392,2.6717,0;-.8675,1.5027,0;-8.7951,4.1732,0;6.9046,4.3098,0;-3.6145,3.7876,0;-.8675,.4975,0;-7.9262,3.6782,0;7.7706,4.8098,0;-2.747,3.2901,0;;2.7654,11.19,0;5.0895,1.2317,0;2.4626,4.8479,0;7.7765,5.8099,0;1.783,11.3772,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;-1.8795,3.7876,0;.8675,.4975,0;3.1,10.2476,0;5.0924,2.2318,0;1.8182,4.0831,0;6.9074,6.315,0;1.1286,10.6142,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;-1.8795,4.7928,0;-8.7981,5.1784,0;6.0355,4.815,0;-3.6145,4.7928,0;.8675,1.5027,0;2.4456,9.4846,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;9.6551,2.3741,0;-5.2794,1.7314,0;6.2699,7.0854,0;-.3997,9.7616,0;3.0142,.2914,0;1.7486,7.61,0;-6.4629,6.8273,0;-1.2745,6.4349,0;-9.3857,2.5258,0;8.0281,2.9681,0;-3.9547,2.8473,0;-11.0161,3.1103,0;9.356,4.0802,0;-5.5835,3.4365,0;0,2.0104,0;6.0325,5.8201,0;1.4565,9.664,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;9.4952,5.107,0;-2.105,2.5235,0;.642,-.7667,0;4.4917,11.477,0;6.0745,1.4044,0;8.3814,7.452,0;2.4024,13.0139,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;3.7352,9.4753,0;-10.52,4.8661,0;5.6324,7.8559,0;-1.273,9.2744,0;2.6741,-.6489,0;-6.12,7.7667,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;-.1558,4.0898,0;5.4354,3.1711,0;1.2132,2.441,0;2.0971,8.5473,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;6.5824,3.9275,0;-4.107,3.874,0;-1.36,.5838,0;-8.2461,3.294,0;7.9407,4.3397,0;-3.0681,2.9068,0;-.321,-.3833,0;2.7712,11.69,0;5.261,.762,0;2.897,5.0954,0;8.2684,5.7206,0;1.353,11.6322,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;-1.7094,3.3174,0;1.36,.5838,0;3.5352,10.4938,0;5.5847,2.144,0;2.2505,3.8319,0;7.2307,6.6964,0;.8121,11.0013,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;-1.3873,4.705,0;-8.9723,5.647,0;5.543,4.9013,0;-3.7874,5.262,0;1.3597,1.4149,0;2.8763,9.2308,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;9.2717,2.0531,0;10.0384,2.6951,0;9.9761,1.9908,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;5.8847,6.7667,0;6.6551,7.4042,0;-.6433,10.1982,0;-.1561,9.3249,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-6.9326,6.9988,0;-5.9933,6.6559,0;-1.7437,6.6078,0;-.8054,6.2621,0;-9.0624,2.1444,0;7.8566,2.4985,0;-3.6326,2.4649,0;-1.9551,-1.2359,0;-7.452,2.4433,0;9.668,5.5762,0;-2.2764,2.0538,0;.4706,-1.2363,0;4.6673,11.9451,0;6.3955,1.0211,0;8.8741,7.5369,0;2.0859,13.401,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;4.2284,9.5573,0;-10.8433,5.2475,0;5.1394,7.7724,0;-1.7023,9.5308,0;2.9962,-1.0313,0;-6.441,8.15,0;-1.2487,7.7575,0;
Duplicates	ChEBI191207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191207.sdf