CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189833 (103970)

Formula C₄₆H₇₈N₂O₃₃

MW 1187.12

InChIKey CGMCITXXLPOTLA-WFSYQJDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 159

Number_Heavy_Atoms 81

Number_Rings 7

Number_Bonds 165

Rotat_Bonds 38

Unbranched_Chain 2

Chiral_Centers 35

ONatoms 35

HB_Donor 20

HB_Acceptor 20

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 33

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 35

Lipinski_Violations 3

XLogP3 0

XLogP -10.13

logP -12.124

PSA 542.33

MR 249.459

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1434.46958

PM7_Total_Energy_ev -16819.87733

PM7_Electronic_Energy_ev -265717.65426

PM7_Dipole_Debye 12.15332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.644

PM7_COSMO_Area_square_ang 873.16

PM7_COSMO_Volue_cubic_ang 1331.24

PM7_Electron_Affinity_ev -0.644

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 10.397

PM7_Global_Hardness_ev 5.1985

PM7_Global_Softness_ev 0.1923631816870251

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.299625

PM7_Electrophilicity_ev 1.995139968260075

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

SMILES C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)OC7C(C(C(C(O7)C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C

InChI 1/C46H78N2O33/c1-10-21(54)26(59)30(63)42(70-10)69-9-18-36(37(19(40(68)73-18)47-13(4)52)79-43-31(64)27(60)22(55)11(2)71-43)77-41-20(48-14(5)53)38(80-44-32(65)28(61)23(56)12(3)72-44)35(17(8-51)76-41)78-46-34(67)39(25(58)16(7-50)75-46)81-45-33(66)29(62)24(57)15(6-49)74-45/h10-12,15-46,49-51,54-68H,6-9H2,1-5H3,(H,47,52)(H,48,53)/f/h47-48H

InChI_3D 1S/C46H78N2O33/c1-10-21(54)26(59)30(63)42(70-10)69-9-18-36(37(19(40(68)73-18)47-13(4)52)79-43-31(64)27(60)22(55)11(2)71-43)77-41-20(48-14(5)53)38(80-44-32(65)28(61)23(56)12(3)72-44)35(17(8-51)76-41)78-46-34(67)39(25(58)16(7-50)75-46)81-45-33(66)29(62)24(57)15(6-49)74-45/h10-12,15-46,49-51,54-68H,6-9H2,1-5H3,(H,47,52)(H,48,53)/t10-,11-,12-,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-/m0/s1

AuxInfo 1/1/N:42,40,41,38,39,43,44,45,46,26,24,25,1,2,27,28,30,29,3,4,14,12,13,15,16,9,7,8,10,22,19,20,21,23,18,17,5,6,11,31,32,37,33,34,35,36,47,48,73,74,75,49,50,64,62,63,65,66,60,58,59,61,70,67,68,69,71,72,81,53,51,52,56,54,55,57,79,80,76,77,78/F:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;;s7;s8;s9;s10;s11;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s19;s20;s21;s23;s22;s1;s2;s24;s25;s26;s27;s28;s30;s29;s1s3;s2s4;d1;d2;s24s33;s25s34;s26s37;s27s35;s28s36;s29s31;s30s32;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s31;s43;s44;s45;s5s33;s6s34;s11s35;s17s32;s18s36;s37s46;s3;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;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;/rC:-2.4473,-1.3237,0;1.5099,.9536,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;2.6377,-3.6084,0;6.3276,-4.2784,0;2.4787,6.7278,0;11.9848,-2.3682,0;8.9147,.8802,0;1.7746,-4.1135,0;5.4631,-4.781,0;1.4958,6.9121,0;12.6381,-1.611,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;2.6376,-2.6083,0;6.3305,-3.2784,0;11.0014,-2.1868,0;2.8161,5.7864,0;8.2681,.1173,0;.9026,-3.6135,0;4.5925,-4.2784,0;.8437,6.1471,0;12.3045,-.6628,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;1.7656,-2.1083,0;5.46,-2.7759,0;10.6678,-1.2386,0;7.2796,.2996,0;2.1639,5.0215,0;-3.0916,-.5589,0;.5254,1.1292,0;-.8229,-3.3215,0;3.9973,-5.9241,0;-.6821,5.2901,0;12.3303,1.087,0;8.2088,3.6443,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;1.85,.0133,0;-2.7875,-2.264,0;2.1542,1.7184,0;.8937,-2.6083,0;4.5866,-3.2733,0;1.1744,5.198,0;11.3177,-.4718,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;3.6222,-3.4328,0;8.0513,-3.9762,0;4.2042,7.0198,0;11.3702,-4.0067,0;2.4211,-4.8764,0;6.5906,-6.1194,0;2.1105,8.5506,0;13.7458,-2.9658,0;10.309,2.1105,0;2.9778,-1.668,0;6.6734,-2.3391,0;9.2751,-2.4737,0;3.9317,4.4381,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;5.5307,3.4154,0;1.1236,-1.3417,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;1.8182,4.0831,0;-1.36,.5838,0;2.663,-.632,0;-.321,-.3833,0;3.3784,-1.0447,0;2.8106,-4.0775,0;6.4991,-4.7481,0;2.4832,7.2278,0;12.4149,-2.6233,0;9.3499,1.1263,0;1.4547,-4.4978,0;5.1421,-5.1643,0;1.065,7.1659,0;13.074,-1.3662,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;3.1301,-2.6947,0;6.8228,-3.3662,0;10.997,-2.6868,0;3.2506,6.0338,0;8.6996,-.1353,0;.7339,-4.0841,0;4.0998,-4.1936,0;.526,6.5333,0;12.798,-.5823,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;2.0866,-1.725,0;5.7821,-2.3935,0;10.2326,-1.4847,0;7.2766,-.2004,0;2.5955,4.7689,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;.6132,1.6215,0;.0332,1.217,0;.4376,.637,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;1.5279,-.3691,0;3.7922,-2.9626,0;8.3724,-4.3595,0;4.3785,7.4884,0;11.6878,-4.3929,0;2.2524,-5.347,0;6.4205,-6.5895,0;1.7928,8.9367,0;14.2393,-2.8853,0;10.4846,2.5787,0;2.6556,-1.2856,0;7.1659,-2.2527,0;9.0995,-2.9419,0;4.4247,4.5215,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;5.212,3.8007,0;

Duplicates ChEBI189833

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.sdf

Formula	C₄₆H₇₈N₂O₃₃
MW	1187.12
InChIKey	CGMCITXXLPOTLA-WFSYQJDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	159
Number_Heavy_Atoms	81
Number_Rings	7
Number_Bonds	165
Rotat_Bonds	38
Unbranched_Chain	2
Chiral_Centers	35
ONatoms	35
HB_Donor	20
HB_Acceptor	20
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	33
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	35
Lipinski_Violations	3
XLogP3	0
XLogP	-10.13
logP	-12.124
PSA	542.33
MR	249.459
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1434.46958
PM7_Total_Energy_ev	-16819.87733
PM7_Electronic_Energy_ev	-265717.65426
PM7_Dipole_Debye	12.15332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.644
PM7_COSMO_Area_square_ang	873.16
PM7_COSMO_Volue_cubic_ang	1331.24
PM7_Electron_Affinity_ev	-0.644
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	10.397
PM7_Global_Hardness_ev	5.1985
PM7_Global_Softness_ev	0.1923631816870251
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.299625
PM7_Electrophilicity_ev	1.995139968260075
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})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)OC7C(C(C(C(O7)C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI	1/C46H78N2O33/c1-10-21(54)26(59)30(63)42(70-10)69-9-18-36(37(19(40(68)73-18)47-13(4)52)79-43-31(64)27(60)22(55)11(2)71-43)77-41-20(48-14(5)53)38(80-44-32(65)28(61)23(56)12(3)72-44)35(17(8-51)76-41)78-46-34(67)39(25(58)16(7-50)75-46)81-45-33(66)29(62)24(57)15(6-49)74-45/h10-12,15-46,49-51,54-68H,6-9H2,1-5H3,(H,47,52)(H,48,53)/f/h47-48H
InChI_3D	1S/C46H78N2O33/c1-10-21(54)26(59)30(63)42(70-10)69-9-18-36(37(19(40(68)73-18)47-13(4)52)79-43-31(64)27(60)22(55)11(2)71-43)77-41-20(48-14(5)53)38(80-44-32(65)28(61)23(56)12(3)72-44)35(17(8-51)76-41)78-46-34(67)39(25(58)16(7-50)75-46)81-45-33(66)29(62)24(57)15(6-49)74-45/h10-12,15-46,49-51,54-68H,6-9H2,1-5H3,(H,47,52)(H,48,53)/t10-,11-,12-,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-/m0/s1
AuxInfo	1/1/N:42,40,41,38,39,43,44,45,46,26,24,25,1,2,27,28,30,29,3,4,14,12,13,15,16,9,7,8,10,22,19,20,21,23,18,17,5,6,11,31,32,37,33,34,35,36,47,48,73,74,75,49,50,64,62,63,65,66,60,58,59,61,70,67,68,69,71,72,81,53,51,52,56,54,55,57,79,80,76,77,78/F:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;;s7;s8;s9;s10;s11;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s19;s20;s21;s23;s22;s1;s2;s24;s25;s26;s27;s28;s30;s29;s1s3;s2s4;d1;d2;s24s33;s25s34;s26s37;s27s35;s28s36;s29s31;s30s32;s7;s8;s9;s10;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s31;s43;s44;s45;s5s33;s6s34;s11s35;s17s32;s18s36;s37s46;s3;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;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;/rC:-2.4473,-1.3237,0;1.5099,.9536,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;2.6377,-3.6084,0;6.3276,-4.2784,0;2.4787,6.7278,0;11.9848,-2.3682,0;8.9147,.8802,0;1.7746,-4.1135,0;5.4631,-4.781,0;1.4958,6.9121,0;12.6381,-1.611,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;2.6376,-2.6083,0;6.3305,-3.2784,0;11.0014,-2.1868,0;2.8161,5.7864,0;8.2681,.1173,0;.9026,-3.6135,0;4.5925,-4.2784,0;.8437,6.1471,0;12.3045,-.6628,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;1.7656,-2.1083,0;5.46,-2.7759,0;10.6678,-1.2386,0;7.2796,.2996,0;2.1639,5.0215,0;-3.0916,-.5589,0;.5254,1.1292,0;-.8229,-3.3215,0;3.9973,-5.9241,0;-.6821,5.2901,0;12.3303,1.087,0;8.2088,3.6443,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;1.85,.0133,0;-2.7875,-2.264,0;2.1542,1.7184,0;.8937,-2.6083,0;4.5866,-3.2733,0;1.1744,5.198,0;11.3177,-.4718,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;3.6222,-3.4328,0;8.0513,-3.9762,0;4.2042,7.0198,0;11.3702,-4.0067,0;2.4211,-4.8764,0;6.5906,-6.1194,0;2.1105,8.5506,0;13.7458,-2.9658,0;10.309,2.1105,0;2.9778,-1.668,0;6.6734,-2.3391,0;9.2751,-2.4737,0;3.9317,4.4381,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;5.5307,3.4154,0;1.1236,-1.3417,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;1.8182,4.0831,0;-1.36,.5838,0;2.663,-.632,0;-.321,-.3833,0;3.3784,-1.0447,0;2.8106,-4.0775,0;6.4991,-4.7481,0;2.4832,7.2278,0;12.4149,-2.6233,0;9.3499,1.1263,0;1.4547,-4.4978,0;5.1421,-5.1643,0;1.065,7.1659,0;13.074,-1.3662,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;3.1301,-2.6947,0;6.8228,-3.3662,0;10.997,-2.6868,0;3.2506,6.0338,0;8.6996,-.1353,0;.7339,-4.0841,0;4.0998,-4.1936,0;.526,6.5333,0;12.798,-.5823,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;2.0866,-1.725,0;5.7821,-2.3935,0;10.2326,-1.4847,0;7.2766,-.2004,0;2.5955,4.7689,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;.6132,1.6215,0;.0332,1.217,0;.4376,.637,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;1.5279,-.3691,0;3.7922,-2.9626,0;8.3724,-4.3595,0;4.3785,7.4884,0;11.6878,-4.3929,0;2.2524,-5.347,0;6.4205,-6.5895,0;1.7928,8.9367,0;14.2393,-2.8853,0;10.4846,2.5787,0;2.6556,-1.2856,0;7.1659,-2.2527,0;9.0995,-2.9419,0;4.4247,4.5215,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;5.212,3.8007,0;
Duplicates	ChEBI189833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189833.sdf