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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    21201
    CN4
    CHEMBL4166074    		 4 C30 H32 F3 N3 O3 S InChI=1S/C30H32F3N3O3S/c3
    1-22-10-6-20(7-11-22)27(2
    1-8-12-23(32)13-9-21)17-3
    0(37)35-29-5-1-4-28(33)26
    (29)15-14-25-18-34-24-3-2
    -16-40(38,39)36(25)19-24/
    h1,4-13,24-25,27,34H,2-3,
    14-19H2,(H,35,37)/t24-,25
    +/m1/s1;
    AXPVBKYLWIKBKW-RPBOFIJWSA-N    		 c1cc(c(c(c1)F)CC[C@H]2CN[C@@H]3CCCS(=O)(
    =O)N2C3)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; c1cc(c(c(c1)F)CCC2CNC3CCCS(=O)(=O)N2C3
    )NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C1C(N
    2CC(N1)CCCS2(=O)=O)CCc3c(F)cccc3NC(=O)CC
    (c4ccc(cc4)F)c5ccc(cc5)F; Fc1ccc(cc1)C(C
    C(=O)Nc2cccc(F)c2CC[CH]3CN[CH]4CCC[S](=O
    )(=O)[N]3C4)c5ccc(F)cc5; Fc1ccc(cc1)C(CC
    (=O)Nc2cccc(F)c2CC[C@H]3CN[C@@H]4CCC[S](
    =O)(=O)[N@]3C4)c5ccc(F)cc5    		 N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
    21202
    CN5
    ZINC000058631942    		 18 C26 H52 O13 P2 InChI=1S/C26H52O13P2/c1-3
    -4-5-6-7-8-9-10-11-12-13-
    14-17-26(29)35-19-16-21-3
    7-41(32,33)39-23-25(28)22
    -38-40(30,31)36-20-15-18-
    34-24(2)27/h25,28H,3-23H2
    ,1-2H3,(H,30,31)(H,32,33)
    /t25-/m0/s1;
    UKWPDXFRXMWSMQ-VWLOTQADSA-N    		 CCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(COP(
    =O)(O)OCCCOC(=O)C)O; O=C(OCCCOP(=O)(OCC(
    O)COP(=O)(O)OCCCOC(=O)C)O)CCCCCCCCCCCCCC
    ; CCCCCCCCCCCCCCC(=O)OCCCO[P](O)(=O)OC[C
    H](O)CO[P](O)(=O)OCCCOC(C)=O; CCCCCCCCCC
    CCCCC(=O)OCCCO[P@](=O)(O)OC[C@H](CO[P@](
    =O)(O)OCCCOC(=O)C)O; CCCCCCCCCCCCCCC(=O)
    OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=
    O)OCCCOC(C)=O    		 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate;
    CARDIOLIPIN
    21203
    CN6
    ZINC000098208750    		 0 C31 H58 O17 P2 InChI=1S/C31H58O17P2/c1-5
    -9-10-11-12-13-14-15-18-2
    9(34)42-22-27(48-31(36)17
    -7-3)24-46-50(39,40)44-20
    -25(32)19-43-49(37,38)45-
    23-26(21-41-28(33)8-4)47-
    30(35)16-6-2/h25-27,32H,5
    -24H2,1-4H3,(H,37,38)(H,3
    9,40)/t25-,26-,27-/m1/s1;
    OCYQEYZGHKBQOW-ZONZVBGPSA-N    		 CCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[
    C@H](O)CO[P@@](O)(=O)OC[C@@H](COC(=O)CC)
    OC(=O)CCC)OC(=O)CCC; CCCCCCCCCCC(=O)OCC(
    COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CC)OC
    (=O)CCC)O)OC(=O)CCC; CCCCCCCCCCC(=O)OC[C
    @H](CO[P@](=O)(O)OC[C@@H](CO[P@](=O)(O)O
    C[C@@H](COC(=O)CC)OC(=O)CCC)O)OC(=O)CCC;
    CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH
    ](O)CO[P](O)(=O)OC[CH](COC(=O)CC)OC(=O)C
    CC)OC(=O)CCC; O=C(OC(COP(=O)(OCC(O)COP(=
    O)(O)OCC(OC(=O)CCC)COC(=O)CCCCCCCCCC)O)C
    OC(=O)CC)CCC    		 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
    21204
    CN7
    CHEMBL3417694
    ZINC000143977927    		 1 C35 H36 N2 O4 InChI=1S/C35H36N2O4/c1-25
    -9-2-4-12-27(25)29-14-7-1
    5-30-31(16-8-22-41-32-17-
    6-11-26-10-3-5-13-28(26)3
    2)34(35(38)39)37(33(29)30
    )19-18-36-20-23-40-24-21-
    36/h2-7,9-15,17H,8,16,18-
    24H2,1H3,(H,38,39);
    ZFODCXXHTZVRJL-UHFFFAOYSA-N    		 Cc1ccccc1c2cccc3c(CCCOc4cccc5ccccc45)c(n
    (CCN6CCOCC6)c23)C(O)=O; c1ccc(c(c1)C)c2c
    5c(ccc2)c(CCCOc4cccc3ccccc34)c(C(O)=O)n5
    CCN6CCOCC6; Cc1ccccc1c2cccc3c2n(c(c3CCCO
    c4cccc5c4cccc5)C(=O)O)CCN6CCOCC6    		 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
    21205
    CN8
    ZINC000213028450    		 5 C22 H32 N8 O3 S InChI=1S/C22H32N8O3S/c1-3
    -24-21(32)19-10-15(12-26-
    19)27-22(33)18(23-2)11-16
    -13-30(29-28-16)9-8-25-20
    (31)14-4-6-17(34)7-5-14/h
    4-7,13,15,18-19,23,26,34H
    ,3,8-12H2,1-2H3,(H,24,32)
    (H,25,31)(H,27,33)/t15-,1
    8-,19-/m0/s1;
    VTNMGGUGQYETGZ-SNRMKQJTSA-N    		 CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](C
    c2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC; CCNC(=O
    )[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O
    )c3ccc(S)cc3)nn2)NC; CCNC(=O)[C@@H]1C[C@
    @H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(
    S)cc3)nn2)NC; CCNC(=O)C1CC(CN1)NC(=O)C(C
    c2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC; O=C(NCC
    )C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2cc
    c(S)cc2)C3    		 (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
    21206
    CN9
    CHEMBL12014
    ZINC000006069162    		 2 C12 H10 N2 InChI=1S/C12H10N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-7,14H,1H3;
    PSFDQSOCUJVVGF-UHFFFAOYSA-N    		 Cc1c2c(ccn1)c3ccccc3[nH]2; Cc1nccc2c3ccc
    cc3[NH]c21; Cc1nccc2c1[nH]c3ccccc23    		 1-methyl-9H-pyrido[3,4-b]indole;
    harmane
    21207
    CNA
    CHEMBL5220997
    DB02498
    ZINC000024666703    		 32 C22 H30 N7 O13 P2 InChI=1S/C22H29N7O13P2/c2
    3-19-14-21(26-8-25-19)29(
    9-27-14)22-18(33)17(32)13
    (41-22)7-40-44(37,38)42-4
    3(35,36)39-6-11-4-12(16(3
    1)15(11)30)28-3-1-2-10(5-
    28)20(24)34/h1-3,5,8-9,11
    -13,15-18,22,30-33H,4,6-7
    H2,(H5-,23,24,25,26,34,35
    ,36,37,38)/p+1/t11-,12-,1
    3-,15-,16+,17-,18-,22-/m1
    /s1;
    DGPLSUKWXXSBCU-VGXGLJSLSA-O    		 O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(
    O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C
    5O; c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([
    C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(
    =O)N; NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P
    ](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[
    CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; c1
    cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O
    )N; NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C
    @H]2O    		 CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
    21208
    CNB    		 4 Fe3 H8 O11 InChI=1S/3Fe.8H2O.3O/h;;;
    8*1H2;;;/q+2;2*+3;;;;;;;;
    ;;;/p-8;
    HGBUJFYYDTXMPV-UHFFFAOYSA-F    		 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O;
    O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
    ; O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O
    )O1    		 OXO-IRON CLUSTER 1
    21209
    CNC    		 65 C63 H89 Co N14 O14 P InChI=1S/C62H90N13O14P.CN
    .Co/c1-29-20-39-40(21-30(
    29)2)75(28-70-39)57-52(84
    )53(41(27-76)87-57)89-90(
    85,86)88-31(3)26-69-49(83
    )18-19-59(8)37(22-46(66)8
    0)56-62(11)61(10,25-48(68
    )82)36(14-17-45(65)79)51(
    74-62)33(5)55-60(9,24-47(
    67)81)34(12-15-43(63)77)3
    8(71-55)23-42-58(6,7)35(1
    3-16-44(64)78)50(72-42)32
    (4)54(59)73-56;1-2;/h20-2
    1,23,28,31,34-37,41,52-53
    ,56-57,76,84H,12-19,22,24
    -27H2,1-11H3,(H15,63,64,6
    5,66,67,68,69,71,72,73,74
    ,77,78,79,80,81,82,83,85,
    86);;/q;;+3/p-1/t31-,34-,
    35-,36-,37+,41-,52-,53-,5
    6?,57+,59-,60+,61+,62+;;/
    m1../s1;
    SYZBZQWSWIJYAR-UVKKECPRSA-M    		 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2
    [N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)
    C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)
    [C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]
    3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O
    [CH]6CO)n7cnc8cc(C)c(C)cc78; C[C@H](CNC(
    =O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@](
    [Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N
    [C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O
    )[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C
    )[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H
    ](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
    ; NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(
    CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3
    c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)
    C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3
    cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O; Cc1cc2
    c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C
    )CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(
    N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(
    =O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)
    CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc
    2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C
    @@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[
    Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)
    [C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H
    ]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)
    N)C)CC(=O)N)C)O    		 CYANOCOBALAMIN
    21210
    CND
    CHEMBL1231859
    DB03020
    ZINC000049771855    		 2 C21 H27 N7 O14 P2 InChI=1S/C21H27N7O14P2/c2
    2-18-12-20(26-6-25-18)28(
    7-27-12)21-16(32)14(30)11
    (41-21)5-39-44(36,37)42-4
    3(34,35)38-4-10-13(29)15(
    31)17(40-10)8-1-9(19(23)3
    3)3-24-2-8/h1-3,6-7,10-11
    ,13-17,21,29-32H,4-5H2,(H
    2,23,33)(H,34,35)(H,36,37
    )(H2,22,25,26)/t10-,11-,1
    3-,14-,15-,16-,17+,21-/m1
    /s1;
    UINNILASBHZOTM-KMXXXSRASA-N    		 c1c(c[nH+]cc1C(=O)N)C2C(C(C(O2)COP(=O)([
    O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N
    )O)O)O)O; NC(=O)c1c[nH+]cc(c1)[CH]2O[CH]
    (CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH](
    [CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[C
    H]2O; c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O
    )OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4
    ncnc5N)O)O)O)O; NC(=O)c1c[nH+]cc(c1)[C@@
    H]2O[C@H](CO[P]([O-])(=O)O[P](O)(=O)OC[C
    @H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc
    nc45)[C@@H](O)[C@H]2O    		 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE
    21211
    CNE
    CHEMBL81038
    ZINC000026494159    		 2 C31 H36 Cl F N2 O8 S InChI=1S/C31H36ClFN2O8S/c
    1-5-43-26-11-9-19(10-12-2
    9(40)42-4)13-20(26)14-27(
    37)35-30(18(2)3)31(41)34-
    24(15-28(38)39)25(36)17-4
    4-16-21-22(32)7-6-8-23(21
    )33/h6-13,18,24,30H,5,14-
    17H2,1-4H3,(H,34,41)(H,35
    ,37)(H,38,39)/b12-10+/t24
    -,30-/m0/s1;
    BBHZJDWNUYJWFP-FSJABKHUSA-N    		 CCOc1ccc(\C=C\C(=O)OC)cc1CC(=O)N[C@@H](C
    (C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2c(F)
    cccc2Cl; CCOc1ccc(cc1CC(=O)N[C@@H](C(C)C
    )C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(cccc2C
    l)F)\C=C\C(=O)OC; CCOc1ccc(C=CC(=O)OC)cc
    1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(
    =O)CSCc2c(F)cccc2Cl; Clc1cccc(F)c1CSCC(=
    O)C(NC(=O)C(NC(=O)Cc2cc(\C=C\C(=O)OC)ccc
    2OCC)C(C)C)CC(=O)O; CCOc1ccc(cc1CC(=O)NC
    (C(C)C)C(=O)NC(CC(=O)O)C(=O)CSCc2c(cccc2
    Cl)F)C=CC(=O)OC    		 (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
    21212
    CNF    		 1 Fe3 H9 O12 InChI=1S/3Fe.9H2O.3O/h;;;
    9*1H2;;;/q+2;+3;+4;;;;;;;
    ;;;;;/p-9;
    IYMKJKNVMFFAIB-UHFFFAOYSA-E    		 O[Fe]1(O[Fe]2(O1[Fe](O2)(O)(O)(O)O)(O)O)
    (O)O; O[Fe]1(O[Fe]2([O@@]1[Fe](O2)(O)(O)
    (O)O)(O)O)(O)O; O[Fe](O)(O)O[Fe]1(O)(O)O
    [Fe](O)(O)(O)(O)O1    		 OXO-IRON CLUSTER 3
    21213
    CNG    		 0 C10 H19 N O2 InChI=1S/C10H19NO2/c12-10
    (13)8-11-9-6-4-2-1-3-5-7-
    9/h9,11H,1-8H2,(H,12,13);
    PNKNDNFLQNMQJL-UHFFFAOYSA-N    		 OC(=O)CNC1CCCCCCC1; C1CCCC(CCC1)NCC(=O)O
    ; O=C(O)CNC1CCCCCCC1    		 N-cyclooctylglycine
    21214
    CNH
    CHEMBL1231861
    DB02203
    ZINC000008217842    		 23 C4 H7 N O InChI=1S/C4H7NO/c1-4(2,6)
    3-5/h6H,1-2H3;
    MWFMGBPGAXYFAR-UHFFFAOYSA-N    		 CC(C)(O)C#N; CC(C)(C#N)O; N#CC(O)(C)C 2-HYDROXY-2-METHYLPROPANENITRILE;
    ACETONE CYANOHYDRIN
    21215
    CNI
    CHEMBL9790
    ZINC000084403475    		 15 C9 H2 N4 O4 InChI=1S/C9H2N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H;
    IAWXTSMHXFRLQR-UHFFFAOYSA-N    		 [O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C
    2C=1; [O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2
    C=C1C#N; C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N
    +](=O)[O-])C#N    		 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
    21216
    CNK
    CHEMBL4164542    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-8
    -12-13(23)14(24)15(25)16(
    26-12)18-19-17(20-21-18)1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-16,22-25H,8H2,(H
    ,19,20,21)/t12-,13-,14+,1
    5-,16-/m1/s1;
    UGWCMNZLMGJTJS-IBEHDNSVSA-N    		 c1ccc2c(c1)cccc2c3[nH]c(nn3)C4C(C(C(C(O4
    )CO)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34;
    OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    c(nn2)c3cccc4ccccc34; c1ccc2c(c1)cccc2c3
    [nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H
    ](O4)CO)O)O)O    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol
    21217
    CNL
    DB03852    		 7 C10 H18 O InChI=1S/C10H18O/c1-9(2)8
    -4-6-10(3,11-9)7-5-8/h8H,
    4-7H2,1-3H3/t8-,10+;
    WEEGYLXZBRQIMU-WAAGHKOSSA-N    		 CC1(C2CCC(O1)(CC2)C)C; CC12CCC(CC1)C(C)(
    C)O2; O2C1(CCC(CC1)C2(C)C)C    		 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE;
    1,8-CINEOLE
    21218
    CNM
    CHEMBL16081
    DB02736    		 0 C2 H5 N O InChI=1/C2H5NO/c1-2(3)4/h
    1H3,(H2,3,4)/f/h3H2;
    DLFVBJFMPXGRIB-ZZOWFUDICC    		 O=C(N)C; CC(N)=O; CC(=O)N ACETAMIDE
    21219
    CNN
    CHEMBL56279
    DB02679    		 8 C H2 N2 InChI=1S/CH2N2/c2-1-3/h2H
    2;
    XZMCDFZZKTWFGF-UHFFFAOYSA-N    		 NC#N; C(#N)N; N#CN CYANAMIDE
    21220
    CNO
    ZINC000015628816    		 7 C30 H32 N2 O8 InChI=1S/C30H32N2O8/c1-29
    (2,27(35)36)39-23-12-8-19
    (9-13-23)16-25(33)31-21-6
    -5-7-22(18-21)32-26(34)17
    -20-10-14-24(15-11-20)40-
    30(3,4)28(37)38/h5-15,18H
    ,16-17H2,1-4H3,(H,31,33)(
    H,32,34)(H,35,36)(H,37,38
    );
    QRJRPWUABHMWAG-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=
    O)Cc3ccc(OC(C(=O)O)(C)C)cc3)(C)C; CC(C)(
    C(=O)O)Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O
    )Cc3ccc(cc3)OC(C)(C)C(=O)O; CC(C)(Oc1ccc
    (CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC(C)(C)C(O)
    =O)cc3)c2)cc1)C(O)=O    		 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID
    21221
    CNP
    DB01716
    ZINC000005884139    		 1 C14 H23 N O8 InChI=1S/C14H23NO8/c1-3-4
    -14(13(21)22)5-8(18)10(15
    -7(2)17)12(23-14)11(20)9(
    19)6-16/h3,8-12,16,18-20H
    ,1,4-6H2,2H3,(H,15,17)(H,
    21,22)/t8-,9+,10+,11+,12+
    ,14+/m0/s1;
    IUGVDRFIVSPVGO-KXEMTNKZSA-N    		 O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)
    C\C=C; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC=C
    )C(=O)O)O; CC(=O)N[C@@H]1[C@@H](O)C[C@@]
    (CC=C)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O;
    CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(CC=C)C(=O)O)O; CC(=O)N[C
    H]1[CH](O)C[C](CC=C)(O[CH]1[CH](O)[CH](O
    )CO)C(O)=O    		 2-propenyl-N-acetyl-neuraminic acid;
    2-PROPENYL-N-ACETYL-NEURAMIC ACID
    21222
    CNQ
    DB03509
    ZINC000001489510    		 8 C15 H10 Cl N3 O InChI=1S/C15H10ClN3O/c16-
    10-6-4-9(5-7-10)13-8-18-1
    2-3-1-2-11(15(17)20)14(12
    )19-13/h1-8H,(H2,17,20);
    FLYGLPYJEQPCFY-UHFFFAOYSA-N    		 NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3; c1cc
    (c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N; Clc3
    ccc(c1nc2c(cccc2nc1)C(=O)N)cc3    		 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE;
    2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
    21223
    CNR
    ZINC000002034501    		 4 C3 H5 Cl O2 InChI=1S/C3H5ClO2/c1-2(4)
    3(5)6/h2H,1H3,(H,5,6)/t2-
    /m0/s1;
    GAWAYYRQGQZKCR-REOHCLBHSA-N    		 C[C@@H](C(=O)O)Cl; C[CH](Cl)C(O)=O; C[C@
    H](Cl)C(O)=O; ClC(C(=O)O)C; CC(C(=O)O)Cl    		 (2S)-2-CHLOROPROPANOIC ACID;
    2-MONOCHLOROPRAPANATE
    21224
    CNS
    ZINC000014880345    		 3 C24 H48 O2 InChI=1S/C24H48O2/c1-3-5-
    7-9-10-11-12-13-14-15-16-
    17-19-21-23-26-24(25)22-2
    0-18-8-6-4-2/h3-23H2,1-2H
    3;
    DWMMZQMXUWUJME-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC; O=C(OCCCC
    CCCCCCCCCCCC)CCCCCCC    		 HEXADECYL OCTANOATE
    21225
    CNT
    ZINC000058638604    		 0 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-1
    2-8(10(14)15)5-6-2-3-9(13
    )7(11)4-6/h2-4,8,12-13H,5
    H2,1H3,(H,14,15)/t8-/m0/s
    1;
    OSKAMZCUXJHCPJ-QMMMGPOBSA-N    		 CNC(Cc1ccc(c(c1)Cl)O)C(=O)O; CN[C@@H](Cc
    1ccc(O)c(Cl)c1)C(O)=O; CN[C@@H](Cc1ccc(c
    (c1)Cl)O)C(=O)O; Clc1cc(ccc1O)CC(C(=O)O)
    NC; CN[CH](Cc1ccc(O)c(Cl)c1)C(O)=O    		 N-METHYL-META-CHLORO-TYROSINE;
    N-METHYL-3-CHLORO-TYROSINE
    21226
    CNU
    CHEMBL1164065
    ZINC000049802347    		 12 C10 H12 N3 O9 P InChI=1S/C10H12N3O9P/c11-
    1-4-2-13(10(17)12-8(4)16)
    9-7(15)6(14)5(22-9)3-21-2
    3(18,19)20/h2,5-7,9,14-15
    H,3H2,(H,12,16,17)(H2,18,
    19,20)/t5-,6-,7-,9-/m1/s1;
    BUHKUGLYORHFNN-JXOAFFINSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)N2C=C(C#N)C(=O)NC2=O; C1=C(C(=O)NC(
    =O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(O)O)O)O)C#N; N#CC=1C(=O)NC(=O)N(C=1)C2
    OC(C(O)C2O)COP(=O)(O)O; C1=C(C(=O)NC(=O)
    N1C2C(C(C(O2)COP(=O)(O)O)O)O)C#N; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C#
    N)C(=O)NC2=O    		 5-CYANO-URIDINE-5'-MONOPHOSPHATE;
    5-cyano-UMP;
    5-cyanouridine 5'-(dihydrogen phosphate)
    21227
    CNV
    CHEMBL15871
    ZINC000006072456    		 7 C3 H5 N InChI=1S/C3H5N/c1-2-3-4/h
    2H2,1H3;
    FVSKHRXBFJPNKK-UHFFFAOYSA-N    		 CCC#N; N#CCC propanenitrile
    21228
    CNW
    CHEMBL1305980
    ZINC000000347561    		 0 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-3-
    16(4-2)10-6-5-9-7-11(13(1
    5)17)14(18)19-12(9)8-10/h
    5-8H,3-4H2,1-2H3,(H2,15,1
    7);
    IFINBKWRDJSEGA-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=C(C(N)=O)C(=O)Oc2c1; CCN(
    CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N    		 7-diethylamino-2-oxo-chromene-3-carboxamide
    21229
    CNX
    CHEMBL1231869
    ZINC000001577185    		 4 C7 H13 N InChI=1S/C7H13N/c1-2-3-4-
    5-6-7-8/h2-6H2,1H3;
    SDAXRHHPNYTELL-UHFFFAOYSA-N    		 N#CCCCCCC; CCCCCCC#N heptanenitrile;
    1-cyanohexane
    21230
    CNY
    ZINC000098208752    		 0 C23 H44 N6 O12 InChI=1S/C23H44N6O12/c24-
    2-7-13(31)15(33)10(28)21(
    36-7)40-19-9-4-29-11-16(3
    4)14(32)8(3-25)37-22(11)3
    9-18-6(27)1-5(26)12(30)20
    (18)41-23(38-9)17(19)35/h
    5-23,29-35H,1-4,24-28H2/t
    5-,6+,7+,8-,9-,10-,11-,12
    +,13-,14-,15-,16-,17-,18-
    ,19-,20-,21-,22-,23+/m1/s
    1;
    DXIORKRGAWCDSD-LSWIJEOBSA-N    		 C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C
    @@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O
    )NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C
    @@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)
    O)N)O)N; C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)
    O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O
    )O)N)O)N; NC[CH]1O[CH](O[CH]2[CH](O)[CH]
    3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH
    ]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[C
    H](N)[CH](O)[CH]1O; O1C(CN)C(O)C(O)C2NCC
    5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(C
    N)C(O)C(O)C4N; NC[C@@H]1O[C@H](O[C@H]2[C
    @@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[
    C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](
    N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@
    @H](O)[C@@H]1O    		 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE;
    CYCLIC NEOMYCIN
    21231
    CNZ    		 3 C24 H28 N3 O7 S InChI=1S/C24H27N3O7S/c25-
    18(24(33)34)10-11-21(29)2
    7-19(23(32)26-12-22(30)31
    )13-35-14-20(28)17-8-6-16
    (7-9-17)15-4-2-1-3-5-15/h
    1-9,18-19H,10-14,25H2,(H,
    26,32)(H,27,29)(H,30,31)(
    H,33,34)/p+1/t18-,19-/m0/
    s1;
    JIZFTRGOFNRYSA-OALUTQOASA-O    		 [NH3+][C@@H](CCC(=O)N[C@@H](CSCC(=O)c1cc
    c(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O; [NH
    3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c
    2ccccc2)C(=O)NCC(O)=O)C(O)=O; c1ccc(cc1)
    c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)
    CCC(C(=O)O)[NH3+]; c1ccc(cc1)c2ccc(cc2)C
    (=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@
    H](C(=O)O)[NH3+]    		 L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
    21232
    CO
    DB14205    		 2811 Co InChI=1S/Co/q+2;
    XLJKHNWPARRRJB-UHFFFAOYSA-N    		 [Co+2]; [Co++] COBALT (II) ION
    21233
    CO0
    ZINC000031333535    		 4 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-19
    -15(11-12-7-3-2-4-8-12)16
    (20)18-14-10-6-5-9-13(14)
    17(19)21/h2-11H,1H3,(H,18
    ,20)/b15-11-;
    FYVKHLSOIIPVEH-PTNGSMBKSA-N    		 CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3; CN1C
    (=Cc2ccccc2)C(=O)Nc3ccccc3C1=O; CN1/C(=C
    \c2ccccc2)/C(=O)Nc3ccccc3C1=O; CN1C(=O)c
    2ccccc2NC(=O)\C1=C\c3ccccc3    		 (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione
    21234
    CO1
    CHEMBL434302    		 5 C27 H44 O2 InChI=1S/C27H44O2/c1-17(6
    -11-24-25(2,3)29-24)21-9-
    10-22-20-8-7-18-16-19(28)
    12-14-26(18,4)23(20)13-15
    -27(21,22)5/h7,17,19-24,2
    8H,6,8-16H2,1-5H3/t17-,19
    +,20+,21-,22+,23+,24+,26+
    ,27-/m1/s1;
    OSENKJZWYQXHBN-XVYZBDJZSA-N    		 CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(
    CCC(C5)O)C)C; OC4CC3=CCC5C2C(C(C(CCC1OC1
    (C)C)C)CC2)(C)CCC5C3(C)CC4; C[CH](CC[CH]
    1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)C
    C[C]5(C)[CH]4CC[C]23C; C[C@H](CC[C@@H]1O
    C1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]
    (O)CC[C@]5(C)[C@H]4CC[C@]23C; C[C@H](CC[
    C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[
    C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C    		 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL;
    24,25(S)-EPOXYCHOLESTEROL
    21235
    CO2
    CHEMBL1231871
    DB09157    		 20 C O2 InChI=1S/CO2/c2-1-3;
    CURLTUGMZLYLDI-UHFFFAOYSA-N    		 C(=O)=O; O=C=O CARBON DIOXIDE
    21236
    CO3
    DB14531    		 886 C O3 InChI=1S/CH2O3/c2-1(3)4/h
    (H2,2,3,4)/p-2;
    BVKZGUZCCUSVTD-UHFFFAOYSA-L    		 C(=O)([O-])[O-]; [O-]C([O-])=O CARBONATE ION
    21237
    CO4
    CHEMBL50514
    DB02104
    ZINC000012501589    		 2 C19 H24 N6 O3 InChI=1S/C19H24N6O3/c1-10
    -11(8-22-18-15(10)17(20)2
    3-19(21)24-18)9-25(2)12-6
    -13(26-3)16(28-5)14(7-12)
    27-4/h6-8H,9H2,1-5H3,(H4,
    20,21,22,23,24);
    PEGMMEYCSOZKIT-UHFFFAOYSA-N    		 n1cc(c(c2c1nc(nc2N)N)C)CN(c3cc(OC)c(OC)c
    (OC)c3)C; COc1cc(cc(OC)c1OC)N(C)Cc2cnc3n
    c(N)nc(N)c3c2C; Cc1c(cnc2c1c(nc(n2)N)N)C
    [N@@](C)c3cc(c(c(c3)OC)OC)OC; Cc1c(cnc2c
    1c(nc(n2)N)N)CN(C)c3cc(c(c(c3)OC)OC)OC    		 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
    21238
    CO5    		 0 Co H10 O5 InChI=1/Co.5H2O/h;5*1H2/q
    +3;;;;;/rCoH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+3;
    WQCLVHOOOMCSBJ-CALKMUIRAC    		 [OH2][Co+3]([OH2])([OH2])([OH2])[OH2]; O
    |[Co+3](|O)(|O)(|O)|O    		 COBALT ION,5 WATERS COORDINATED
    21239
    CO6    		 26 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-13(2)24(37)53-8-7-27-15
    (33)5-6-28-22(36)19(35)25
    (3,4)10-46-52(43,44)49-51
    (41,42)45-9-14-18(48-50(3
    8,39)40)17(34)23(47-14)32
    -12-31-16-20(26)29-11-30-
    21(16)32/h11-14,17-19,23,
    34-35H,5-10H2,1-4H3,(H,27
    ,33)(H,28,36)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,17-,18-,19+,
    23-/m1/s1;
    AEWHYWSPVRZHCT-NDZSKPAWSA-N    		 CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; CC(C)C(=O)SCCNC(=O)CCNC(=O)[CH
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)C(C)C; CC(C)C(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O; CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H
    ](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O    		 ISOBUTYRYL-COENZYME A;
    IB-CO6
    21240
    CO7
    ZINC000197047138    		 1 C25 H40 N7 O17 P3 S InChI=1S/C25H40N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-18(35)19(4
    8-50(38,39)40)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h4-5,12-14,18-20
    ,24,35-36H,6-11H2,1-3H3,(
    H,27,33)(H,28,37)(H,41,42
    )(H,43,44)(H2,26,29,30)(H
    2,38,39,40)/b5-4+/t14-,18
    -,19-,20+,24-/m1/s1;
    BOZMQGABFDQJEL-PAXLJYGASA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(
    =O)(O)O)C3O)/C=C/C; CC=CC(=O)SCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O
    )n2cnc3c(N)ncnc23; C/C=C/C(=O)SCCNC(=O)C
    CNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@
    ](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)OP(=O)(O)O)O)O; CC=CC(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)OP(=O)(O
    )O)O)O; C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H
    ](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n2c
    nc3c(N)ncnc23
    21241
    CO8
    DB02910
    ZINC000096014975    		 72 C29 H50 N7 O17 P3 S InChI=1S/C29H50N7O17P3S/c
    1-4-5-6-7-8-9-20(38)57-13
    -12-31-19(37)10-11-32-27(
    41)24(40)29(2,3)15-50-56(
    47,48)53-55(45,46)49-14-1
    8-23(52-54(42,43)44)22(39
    )28(51-18)36-17-35-21-25(
    30)33-16-34-26(21)36/h16-
    18,22-24,28,39-40H,4-15H2
    ,1-3H3,(H,31,37)(H,32,41)
    (H,45,46)(H,47,48)(H2,30,
    33,34)(H2,42,43,44)/t18-,
    22-,23-,24+,28-/m1/s1;
    KQMZYOXOBSXMII-CECATXLMSA-N    		 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O; O=C(SCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCC
    ; CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O; CCCCCCCC(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; CCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23    		 OCTANOYL-COENZYME A
    21242
    CO9
    CHEMBL393164    		 1 C22 H25 N5 O5 InChI=1S/C22H25N5O5/c1-12
    (23)20-26-17(11-32-20)21(
    29)27-8-4-7-18(27)19(28)2
    5-16(22(30)31)9-13-10-24-
    15-6-3-2-5-14(13)15/h2-3,
    5-6,10-12,16,18,24H,4,7-9
    ,23H2,1H3,(H,25,28)(H,30,
    31)/t12-,16-,18-/m0/s1;
    FBRCDLGEWAXPMI-IWEFOYFVSA-N    		 C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[
    C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N; O=C(c1
    nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccc
    cc2nc3)CCC4; C[CH](N)c1occ(n1)C(=O)N2CCC
    [CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
    ; CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[n
    H]c4c3cccc4)C(=O)O)N; C[C@H](N)c1occ(n1)
    C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c
    cccc34)C(O)=O    		 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN
    21243
    COA
    CHEMBL1213327
    DB01992
    ZINC000008551087    		 2310 C21 H36 N7 O16 P3 S InChI=1S/C21H36N7O16P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-48)8-41-47(
    38,39)44-46(36,37)40-7-11
    -15(43-45(33,34)35)14(30)
    20(42-11)28-10-27-13-17(2
    2)25-9-26-18(13)28/h9-11,
    14-16,20,30-31,48H,3-8H2,
    1-2H3,(H,23,29)(H,24,32)(
    H,36,37)(H,38,39)(H2,22,2
    5,26)(H2,33,34,35)/t11-,1
    4-,15-,16+,20-/m1/s1;
    RGJOEKWQDUBAIZ-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCS)O; CC(C)(CO[P@@](O)(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O
    )=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(
    =O)NCCS; CC(C)(CO[P@](=O)(O)O[P@@](=O)(O
    )OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2
    ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N
    CCS)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)
    (O)O    		 COENZYME A
    21244
    COB    		 34 C63 H91 Co N13 O14 P InChI=1S/C62H88N13O14P.CH
    3.Co/c1-29-20-39-40(21-30
    (29)2)75(28-70-39)57-52(8
    4)53(41(27-76)87-57)89-90
    (85,86)88-31(3)26-69-49(8
    3)18-19-59(8)37(22-46(66)
    80)56-62(11)61(10,25-48(6
    8)82)36(14-17-45(65)79)51
    (74-62)33(5)55-60(9,24-47
    (67)81)34(12-15-43(63)77)
    38(71-55)23-42-58(6,7)35(
    13-16-44(64)78)50(72-42)3
    2(4)54(59)73-56;;/h20-21,
    23,28,31,34-37,41,52-53,5
    7,76,84H,12-19,22,24-27H2
    ,1-11H3,(H2,63,77)(H2,64,
    78)(H2,65,79)(H2,66,80)(H
    2,67,81)(H2,68,82)(H,69,8
    3)(H,85,86);1H3;/q;;+1/b4
    2-23-,54-32-,55-33-;;/t31
    -,34-,35-,36-,37+,41-,52-
    ,53-,57+,59-,60+,61+,62+;
    ;/m1../s1;
    BMOGZGJBQIUQJG-BYLSPCLQSA-N    		 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O
    )CC[C@@]4([C@H](C5=[N-]6C4=C(C7=[N]8[Co+
    2]69([N]1=C(C=C8C([C@@H]7CCC(=O)N)(C)C)[
    C@H]([C@](C1=C(C1=[N]9[C@@]5([C@@]([C@@H
    ]1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(=O)N)CCC
    (=O)N)C)C)CC(=O)N)C)O; C[Co++]|12|3|N4=C
    5C=C6N|1=C([CH](CCC(N)=O)C6(C)C)C(=C7[N-
    ]2=C([CH](CC(N)=O)[C]7(C)CCC(=O)NC[CH](C
    )O[P](O)(=O)O[CH]8[CH](O)[CH](O[CH]8CO)n
    9cnc%10cc(C)c(C)cc9%10)[C]%11(C)N|3=C([C
    H](CCC(N)=O)[C]%11(C)CC(N)=O)C(=C4[C](C)
    (CC(N)=O)[CH]5CCC(N)=O)C)C; Cc1cc2c(cc1C
    )n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=
    O)CCC4(C(C5=[N-]6C4=C(C7=[N]8[Co+2]69([N
    ]1=C(C=C8C(C7CCC(=O)N)(C)C)C(C(C1=C(C1=[
    N]9C5(C(C1CCC(=O)N)(C)CC(=O)N)C)C)(C)CC(
    =O)N)CCC(=O)N)C)C)CC(=O)N)C)O; C[Co++]|1
    2|3|N4=C5C=C6N|1=C([C@@H](CCC(N)=O)C6(C)
    C)C(=C7[N@@-]2=C([C@H](CC(N)=O)[C@@]7(C)
    CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]8[C@@
    H](O)[C@H](O[C@@H]8CO)n9cnc%10cc(C)c(C)c
    c9%10)[C@]%11(C)N|3=C([C@@H](CCC(N)=O)[C
    @]%11(C)CC(N)=O)C(=C4[C@@](C)(CC(N)=O)[C
    @@H]5CCC(N)=O)C)C    		 CO-METHYLCOBALAMIN
    21245
    COC
    CHEMBL370805
    DB00907
    ZINC000003875336    		 15 C17 H21 N O4 InChI=1S/C17H21NO4/c1-18-
    12-8-9-13(18)15(17(20)21-
    2)14(10-12)22-16(19)11-6-
    4-3-5-7-11/h3-7,12-15H,8-
    10H2,1-2H3/t12-,13+,14-,1
    5+/m0/s1;
    ZPUCINDJVBIVPJ-LJISPDSOSA-N    		 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC;
    COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)O
    C(=O)c3ccccc3; COC(=O)[CH]1[CH](C[CH]2CC
    [CH]1N2C)OC(=O)c3ccccc3; C[N@]1[C@H]2CC[
    C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O
    )OC; O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccc
    cc2    		 COCAINE
    21246
    COD
    DB03170
    ZINC000008551261    		 52 C21 H35 N7 O13 P2 S InChI=1S/C21H35N7O13P2S/c
    1-21(2,16(32)19(33)24-4-3
    -12(29)23-5-6-44)8-39-43(
    36,37)41-42(34,35)38-7-11
    -14(30)15(31)20(40-11)28-
    10-27-13-17(22)25-9-26-18
    (13)28/h9-11,14-16,20,30-
    32,44H,3-8H2,1-2H3,(H,23,
    29)(H,24,33)(H,34,35)(H,3
    6,37)(H2,22,25,26)/t11-,1
    4-,15-,16+,20-/m1/s1;
    KDTSHFARGAKYJN-IBOSZNHHSA-N    		 CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )O)[C@H](C(=O)NCCC(=O)NCCS)O; CC(C)(CO[P
    ](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[
    CH]1O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(
    =O)NCCS; CC(C)(CO[P@](O)(=O)O[P@](O)(=O)
    OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS; CC(
    C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O    		 DEPHOSPHO COENZYME A
    21247
    COE
    CHEMBL104829
    DB02026    		 0 C20 H22 N6 O6 InChI=1/C20H22N6O6/c1-26(
    8-11-9-32-18-15(11)16(21)
    24-20(22)25-18)12-4-2-10(
    3-5-12)17(29)23-13(19(30)
    31)6-7-14(27)28/h2-5,9,13
    H,6-8H2,1H3,(H,23,29)(H,2
    7,28)(H,30,31)(H4,21,22,2
    4,25)/t13-/m0/s1/f/h23,27
    ,30H,21-22H2;
    WXINNGCGSCFUCR-DUSIDQMFDW    		 O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc
    3oc2)N)N)CCC(=O)O; C[N@](Cc1coc2c1c(nc(n
    2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(
    =O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O; CN(Cc1coc2c1
    c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C
    (=O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O    		 FURO[2,3D]PYRIMIDINE ANTIFOLATE
    21248
    COF
    DB01969
    ZINC000195757942    		 3 C24 H37 F3 N7 O17 P3 S InChI=1S/C24H37F3N7O17P3S
    /c1-23(2,18(38)21(39)30-4
    -3-14(36)29-5-6-55-8-13(3
    5)24(25,26)27)9-48-54(45,
    46)51-53(43,44)47-7-12-17
    (50-52(40,41)42)16(37)22(
    49-12)34-11-33-15-19(28)3
    1-10-32-20(15)34/h10-12,1
    6-18,22,37-38H,3-9H2,1-2H
    3,(H,29,36)(H,30,39)(H,43
    ,44)(H,45,46)(H2,28,31,32
    )(H2,40,41,42)/t12-,16-,1
    7-,18+,22-/m1/s1;
    XDIQTPZOIIYCTR-GRFIIANRSA-N    		 CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)
    C(F)(F)F)O; CC(C)(CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
    CC(=O)C(F)(F)F; CC(C)(CO[P@@](O)(=O)O[P@
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=
    O)NCCC(=O)NCCSCC(=O)C(F)(F)F; FC(F)(F)C(
    =O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F)O    		 TRIFLUOROACETONYL COENZYME A
    21249
    COG
    CHEMBL325434
    DB02427
    ZINC000002047759    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-23
    (10-11-8-13(24-2)5-7-16(1
    1)25-3)12-4-6-15-14(9-12)
    17(19)22-18(20)21-15/h4-9
    H,10H2,1-3H3,(H4,19,20,21
    ,22);
    YBJANOUTWRTBDK-UHFFFAOYSA-N    		 COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c
    1; n3c1c(cc(cc1)N(Cc2cc(OC)ccc2OC)C)c(nc
    3N)N; CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc
    (n3)N)N    		 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE
    21250
    COH    		 76 C34 H32 Co N4 O4 InChI=1S/C34H34N4O4.Co/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    AQTFKGDWFRRIHR-RGGAHWMASA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Co]
    36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C(=C(C7=
    C2)C=C)C)C)CCC(=O)O; CC1=C(CCC(O)=O)C2=C
    c3n4[Co][N@@]5C(=CC1=N2)C(=C(C=C)C5=CC6=
    NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C; CC1=
    C(CCC(O)=O)C2=Cc3n4[Co][N]5C(=CC1=N2)C(=
    C(C=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6
    C)C=C)C    		 PROTOPORPHYRIN IX CONTAINING CO
    21251
    COI
    CHEMBL445647
    DB03229
    ZINC000001532578    		 26 C6 H10 O3 InChI=1S/C6H10O3/c1-4(2)3
    -5(7)6(8)9/h4H,3H2,1-2H3,
    (H,8,9);
    BKAJNAXTPSGJCU-UHFFFAOYSA-N    		 O=C(C(=O)O)CC(C)C; CC(C)CC(=O)C(=O)O; CC
    (C)CC(=O)C(O)=O    		 2-OXO-4-METHYLPENTANOIC ACID;
    alpha-ketoisocaproic acid
    21252
    COJ
    ZINC000263620777    		 1 C45 H60 N4 O14 InChI=1S/C45H60N4O14/c1-2
    1-36-24(10-13-30(52)53)41
    (3,4)28(47-36)18-27-23(9-
    12-29(50)51)43(6,19-34(60
    )61)39(46-27)22(2)37-25(1
    1-14-31(54)55)44(7,20-35(
    62)63)45(8,49-37)40-26(17
    -33(58)59)42(5,38(21)48-4
    0)16-15-32(56)57/h18,23-2
    6,40,49H,9-17,19-20H2,1-8
    H3,(H,50,51)(H,52,53)(H,5
    4,55)(H,56,57)(H,58,59)(H
    ,60,61)(H,62,63)/b27-18-,
    36-21-,37-22-/t23-,24+,25
    -,26+,40-,42-,43+,44+,45+
    /m1/s1;
    MYMATQFDUQLSCD-ZPZWDRINSA-N    		 CC1=C2N[C](C)([CH]3N=C(C(=C4N=C(C=C5N=C1
    [C](C)(CC(O)=O)[CH]5CCC(O)=O)C(C)(C)[CH]
    4CCC(O)=O)C)[C](C)(CCC(O)=O)[CH]3CC(O)=O
    )[C](C)(CC(O)=O)[CH]2CCC(O)=O; C/C/1=C/2
    \[C@H]([C@]([C@@](N2)([C@H]3[C@@H]([C@@]
    (C(=N3)/C(=C\4/[C@@H](C(C(=N4)\C=C/5\[C@
    H]([C@](C1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)C
    CC(=O)O)/C)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=
    O)O)CCC(=O)O; C\C1=C/2N[C@@](C)([C@@H]3N
    =C(/C(=C/4N=C(\C=C5/N=C1[C@@](C)(CC(O)=O
    )[C@@H]5CCC(O)=O)C(C)(C)[C@H]/4CCC(O)=O)
    C)[C@](C)(CCC(O)=O)[C@H]3CC(O)=O)[C@@](C
    )(CC(O)=O)[C@@H]/2CCC(O)=O; CC1=C2C(C(C(
    N2)(C3C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C
    1=N5)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O)C
    )(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O
    )O    		 HYDROGENOBYRINIC ACID
    21253
    COK
    ZINC000195819504    		 4 C23 H40 N7 O17 P3 S2 InChI=1S/C23H40N7O17P3S2/
    c1-23(2,18(34)21(35)26-4-
    3-14(32)25-5-7-51-52-8-6-
    31)10-44-50(41,42)47-49(3
    9,40)43-9-13-17(46-48(36,
    37)38)16(33)22(45-13)30-1
    2-29-15-19(24)27-11-28-20
    (15)30/h11-13,16-18,22,31
    ,33-34H,3-10H2,1-2H3,(H,2
    5,32)(H,26,35)(H,39,40)(H
    ,41,42)(H2,24,27,28)(H2,3
    6,37,38)/t13-,16-,17-,18+
    ,22-/m1/s1;
    MQCDRNSLNTXXSJ-ZSJPKINUSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSSCCO)O; O=C(NCCSSCCO)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P@@](
    =O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C
    @H](C(=O)NCCC(=O)NCCSSCCO)O; CC(C)(CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)
    C(=O)NCCC(=O)NCCSSCCO; CC(C)(CO[P](O)(=O
    )O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O
    )C(=O)NCCC(=O)NCCSSCCO    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE;
    S-(THIOETHYLHYDROXY)COENZYME A
    21254
    COL
    CHEMBL139423
    DB02072
    ZINC000003591081    		 1 C10 H9 N O5 S2 InChI=1S/C10H9NO5S2/c12-7
    (10(15)16)11-8-6(9(13)14)
    4-1-2-17-3-5(4)18-8/h1-3H
    2,(H,11,12)(H,13,14)(H,15
    ,16);
    ZPDVRWNOCOREGF-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O; C1CSCc2
    c1c(c(s2)NC(=O)C(=O)O)C(=O)O; O=C(O)C(=O
    )Nc1sc2c(c1C(=O)O)CCSC2    		 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLIC ACID
    21255
    COM
    CHEMBL1098319
    DB09110
    ZINC000003831040    		 196 C2 H6 O3 S2 InChI=1S/C2H6O3S2/c3-7(4,
    5)2-1-6/h6H,1-2H2,(H,3,4,
    5);
    ZNEWHQLOPFWXOF-UHFFFAOYSA-N    		 O[S](=O)(=O)CCS; C(CS(=O)(=O)O)S; O=S(=O
    )(O)CCS    		 1-THIOETHANESULFONIC ACID
    21256
    CON    		 0 Co H12 N4 InChI=1S/Co.4H3N/h;4*1H3/
    q+3;;;;;
    AWWXFUYNCLHXPM-UHFFFAOYSA-N    		 [NH3][Co+3]([NH3])([NH3])[NH3]; N.N.N.N.
    [Co+3]    		 COBALT TETRAAMMINE ION
    21257
    COO
    CHEMBL1213378    		 42 C25 H40 N7 O17 P3 S InChI=1S/C25H40N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h4-5,12-14,18-20
    ,24,35-36H,6-11H2,1-3H3,(
    H,27,33)(H,28,37)(H,41,42
    )(H,43,44)(H2,26,29,30)(H
    2,38,39,40)/t14-,18-,19-,
    20?,24-/m1/s1;
    KFWWCMJSYSSPSK-XBTRWLRFSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC
    (=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CC=CC(=O)SCCNC(=O)CCNC(=O)
    C(O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C
    @H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23; O=C(SCCNC(=O)CCNC(=O)C(
    O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/C; CC=
    CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P
    @@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O    		 CROTONYL COENZYME A
    21258
    COP
    CHEMBL590985
    DB06178
    ZINC000003807186    		 3 C27 H27 N9 O6 InChI=1S/C27H27N9O6/c28-2
    1-20-22(36-27(29)35-21)32
    -13-16(33-20)12-31-15-9-7
    -14(8-10-15)23(37)34-19(2
    6(41)42)6-3-11-30-24(38)1
    7-4-1-2-5-18(17)25(39)40/
    h1-2,4-5,7-10,13,19,31H,3
    ,6,11-12H2,(H,30,38)(H,34
    ,37)(H,39,40)(H,41,42)(H4
    ,28,29,32,35,36)/t19-/m0/
    s1;
    NYQPLPNEESYGNO-IBGZPJMESA-N    		 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCCN
    C(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1; c1ccc
    (c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)
    NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O; c1ccc(c
    (c1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)c2ccc(c
    c2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O; Nc1n
    c(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(
    =O)c4ccccc4C(O)=O)C(O)=O)cnc2n1; O=C(O)c
    1ccccc1C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2
    )NCc3nc4c(nc3)nc(nc4N)N    		 N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID;
    PT523
    21259
    COQ
    CHEMBL36245
    DB03987
    ZINC000002047758    		 1 C17 H20 N6 O2 InChI=1S/C17H20N6O2/c1-23
    (9-10-4-12(24-2)7-13(5-10
    )25-3)11-6-14-15(18)21-17
    (19)22-16(14)20-8-11/h4-8
    H,9H2,1-3H3,(H4,18,19,20,
    21,22);
    XWCCXDBXMCTZPW-UHFFFAOYSA-N    		 n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)
    C; COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(O
    C)c1; CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3
    nc2)N)N    		 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
    21260
    COR
    CHEMBL9417
    DB07575    		 0 C17 H22 N2 O InChI=1S/C17H22N2O/c18-15
    (11-13-7-3-1-4-8-13)17(20
    )16(19)12-14-9-5-2-6-10-1
    4/h1-10,15-17,20H,11-12,1
    8-19H2/t15-,16-/m0/s1;
    GZBLEJZADHZBBZ-HOTGVXAUSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](N)Cc2c
    cccc2; OC(C(N)Cc1ccccc1)C(N)Cc2ccccc2; c
    1ccc(cc1)C[C@@H](C([C@H](Cc2ccccc2)N)O)N
    ; N[CH](Cc1ccccc1)[CH](O)[CH](N)Cc2ccccc
    2; c1ccc(cc1)CC(C(C(Cc2ccccc2)N)O)N    		 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
    21261
    COS
    DB04036
    ZINC000085432299    		 17 C21 H36 N7 O16 P3 S2 InChI=1S/C21H36N7O16P3S2/
    c1-21(2,16(31)19(32)24-4-
    3-12(29)23-5-6-49-48)8-41
    -47(38,39)44-46(36,37)40-
    7-11-15(43-45(33,34)35)14
    (30)20(42-11)28-10-27-13-
    17(22)25-9-26-18(13)28/h9
    -11,14-16,20,30-31,48H,3-
    8H2,1-2H3,(H,23,29)(H,24,
    32)(H,36,37)(H,38,39)(H2,
    22,25,26)(H2,33,34,35)/t1
    1-,14-,15-,16+,20-/m1/s1;
    REVPHPVBPSIEKM-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSS)O; O=C(NCCSS)CCNC(=O)C(O)C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)
    N)C(O)C3OP(=O)(O)O; CC(C)(CO[P@](=O)(O)O
    [P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O
    )NCCC(=O)NCCSS)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=
    O)NCCSS; CC(C)(CO[P@@](O)(=O)O[P@@](O)(=
    O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC
    (=O)NCCSS    		 COENZYME A PERSULFIDE
    21262
    COT
    DB02931
    ZINC000169320833    		 7 C33 H48 N9 O17 P3 S InChI=1S/C33H48N9O17P3S/c
    1-33(2,28(46)31(47)37-10-
    8-23(43)36-11-12-63-15-24
    (44)35-9-7-19-13-38-21-6-
    4-3-5-20(19)21)16-56-62(5
    3,54)59-61(51,52)55-14-22
    -27(58-60(48,49)50)26(45)
    32(57-22)42-18-41-25-29(3
    4)39-17-40-30(25)42/h3-6,
    13,17-18,22,26-28,32,38,4
    5-46H,7-12,14-16H2,1-2H3,
    (H,35,44)(H,36,43)(H,37,4
    7)(H,51,52)(H,53,54)(H2,3
    4,39,40)(H2,48,49,50)/t22
    -,26-,27-,28+,32-/m1/s1;
    ZRDQFWRSRPZOSQ-GMHMEAMDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O; CC(C)(
    CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCC
    c4c[nH]c5ccccc45; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=
    O)NCCSCC(=O)NCCc4c[nH]c5ccccc45; CC(C)(C
    O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c
    [nH]c5c4cccc5)O; O=C(NCCc2c1ccccc1nc2)CS
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=
    O)(O)O    		 COA-S-ACETYL TRYPTAMINE
    21263
    COU
    CHEMBL6466
    DB04665
    ZINC000000074709    		 19 C9 H6 O2 InChI=1S/C9H6O2/c10-9-6-5
    -7-3-1-2-4-8(7)11-9/h1-6H;
    ZYGHJZDHTFUPRJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C=CC(=O)O2; O=C2Oc1ccccc1C=C2
    ; O=C1Oc2ccccc2C=C1    		 COUMARIN;
    2H-1-BENZOPYRAN-2-ONE
    21264
    COV
    ZINC000024979918    		 1 C28 H44 O4 InChI=1S/C28H44O4/c1-18-2
    1(13-22(29)14-24(18)30)9-
    8-20-7-6-12-27(4)23(20)10
    -11-25(27)28(5)16-19(17-3
    2-28)15-26(2,3)31/h8-9,19
    ,22-25,29-31H,1,6-7,10-17
    H2,2-5H3/b20-8+,21-9-/t19
    -,22+,23-,24-,25-,27-,28-
    /m0/s1;
    QFEREDUWILIRPI-VCQGKADLSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(C
    C(CO4)CC(C)(C)O)C; C[C@]12CCC/C(=C\C=C/3
    \C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H
    ]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C; OC(CC1
    CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O
    )C2)CCCC34C)(C)C; CC(C)(O)C[CH]1CO[C](C)
    (C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](
    O)C[CH](O)C4=C; CC(C)(O)C[C@@H]1CO[C@@](
    C)(C1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C
    4/C[C@@H](O)C[C@H](O)C4=C    		 (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol
    21265
    COW
    ZINC000096077638    		 2 C28 H41 N8 O17 P3 S InChI=1S/C28H41N8O17P3S/c
    1-28(2,22(39)25(40)32-8-7
    -18(37)31-9-10-57-27(41)1
    5-5-3-4-6-16(15)29)12-50-
    56(47,48)53-55(45,46)49-1
    1-17-21(52-54(42,43)44)20
    (38)26(51-17)36-14-35-19-
    23(30)33-13-34-24(19)36/h
    3-6,13-14,17,20-22,26,38-
    39H,7-12,29H2,1-2H3,(H,31
    ,37)(H,32,40)(H,45,46)(H,
    47,48)(H2,30,33,34)(H2,42
    ,43,44)/t17-,20-,21-,22+,
    26-/m1/s1;
    XLURBJBQJZCJHJ-TYHXJLICSA-N    		 CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=
    O)c4ccccc4N; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N)O; CC(C
    )(CO[P@@](=O)(O)O[P@@](=O)(O)OCC1[C@H]([
    C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccccc4N
    )O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4c
    cccc4N; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)
    COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3OP(=O)(O)O)c4ccccc4N    		 Anthraniloyl-coenzyme A
    21266
    COX
    CHEMBL865
    DB00580
    ZINC000000006694    		 1 C16 H14 N2 O3 S InChI=1S/C16H14N2O3S/c1-1
    1-15(12-7-9-14(10-8-12)22
    (17,19)20)16(18-21-11)13-
    5-3-2-4-6-13/h2-10H,1H3,(
    H2,17,19,20);
    LNPDTQAFDNKSHK-UHFFFAOYSA-N    		 Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
    ; O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
    ; Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O
    )N    		 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE;
    VALDECOXIB
    21267
    COY    		 12 C72 H106 Co N18 O14 P InChI=1S/C62H92N13O14P.C1
    0H14N5.Co/c1-29-20-39-40(
    21-30(29)2)75(28-70-39)57
    -52(84)53(41(27-76)87-57)
    89-90(85,86)88-31(3)26-69
    -49(83)18-19-59(8)37(22-4
    6(66)80)56-62(11)61(10,25
    -48(68)82)36(14-17-45(65)
    79)51(74-62)33(5)55-60(9,
    24-47(67)81)34(12-15-43(6
    3)77)38(71-55)23-42-58(6,
    7)35(13-16-44(64)78)50(72
    -42)32(4)54(59)73-56;1-2-
    3-4-5-15-7-14-8-9(11)12-6
    -13-10(8)15;/h20-21,23,28
    ,31,34-37,41-42,52-57,76,
    84H,12-19,22,24-27H2,1-11
    H3,(H2,63,77)(H2,64,78)(H
    2,65,79)(H2,66,80)(H2,67,
    81)(H2,68,82)(H,69,83)(H,
    85,86);6-7H,1-5H2,(H2,11,
    12,13);/q-4;;+5/b38-23-,5
    0-32-,51-33-;;/t31-,34-,3
    5-,36-,37+,41-,42+,52-,53
    -,54+,55+,56-,57+,59-,60+
    ,61+,62+;;/m1../s1;
    KWGNLVVAVJCVFN-OGKXECBZSA-N    		 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H](
    [C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O
    )CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H
    ](C7=C([C@H]8[C@@]([C@@H](C9=CC1C([C@@H]
    (C2=C(C4[N-]5[Co+2](N89)(N12)(N76)CCCCCn
    1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(
    C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)
    N)C)O; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=
    O)[CH]2[N-][CH]1C(=C3[CH](CCC(N)=O)C(C)(
    C)[CH]4C=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)
    [CH]6[N]5[Co++](CCCCCn7cnc8c(N)ncnc78)([
    N]34)[N]9C(=C6C)[CH](CCC(N)=O)[C](C)(CC(
    N)=O)[C]29C)C)O[P](O)(=O)O[CH]%10[CH](O)
    [CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11
    %12; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP
    (=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(
    C8C(C(C9=CC1C(C(C2=C(C4[N-]5[Co+2](N12)(
    N89)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)
    (C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)C
    C(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C
    @]1(C)[C@@H](CC(N)=O)[C@H]2[N-][C@H]1C(=
    C3[C@@H](CCC(N)=O)C(C)(C)[C@@H]4C=C5[C@@
    H](CCC(N)=O)[C@](C)(CC(N)=O)[C@H]6[N@@]5
    [Co++](CCCCCn7cnc8c(N)ncnc78)([N@@]34)[N
    @@]9C(=C6C)[C@@H](CCC(N)=O)[C@](C)(CC(N)
    =O)[C@]29C)C)O[P](O)(=O)O[C@H]%10[C@@H](
    O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)
    cc%11%12    		 CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
    21268
    COZ
    ZINC000008215426    		 6 C21 H36 N7 O16 P3 S InChI=1S/C21H36N7O16P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-48)8-41-47(
    38,39)44-46(36,37)40-7-11
    -15(43-45(33,34)35)14(30)
    20(42-11)28-10-27-13-17(2
    2)25-9-26-18(13)28/h9-11,
    14-16,20,30-31,48H,3-8H2,
    1-2H3,(H,23,29)(H,24,32)(
    H,36,37)(H,38,39)(H2,22,2
    5,26)(H2,33,34,35)/t11-,1
    4-,15-,16-,20-/m1/s1;
    RGJOEKWQDUBAIZ-HDCXRZRFSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCS)O; CC(C)(CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)N
    CCS)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS; CC(
    C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCS; O=C
    (NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)
    (O)O    		 COENZYME A
    21269
    CP
    CHEMBL369105
    ZINC000008383183    		 100 C H4 N O5 P InChI=1S/CH4NO5P/c2-1(3)7
    -8(4,5)6/h(H2,2,3)(H2,4,5
    ,6);
    FFQKYPRQEYGKAF-UHFFFAOYSA-N    		 NC(=O)O[P](O)(O)=O; C(=O)(N)OP(=O)(O)O PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
    21270
    CP0
    CHEMBL481
    DB00762
    ZINC000001612996    		 1 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-3-
    22-23-16-21(43-32(40)36-1
    4-10-20(11-15-36)35-12-6-
    5-7-13-35)8-9-27(23)34-29
    -24(22)18-37-28(29)17-26-
    25(30(37)38)19-42-31(39)3
    3(26,41)4-2/h8-9,16-17,20
    ,41H,3-7,10-15,18-19H2,1-
    2H3/t33-/m0/s1;
    UWKQSNNFCGGAFS-XIFFEERXSA-N    		 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=
    O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7; CCc1
    c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCC(
    CC6)N7CCCCC7)cc15)[C](O)(CC)C(=O)OC4; CC
    c1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CC
    C(CC6)N7CCCCC7)cc15)[C@@](O)(CC)C(=O)OC4
    ; O=C7OCC=6C(=O)N2C(c1nc5c(c(c1C2)CC)cc(
    OC(=O)N4CCC(N3CCCCC3)CC4)cc5)=CC=6C7(O)C
    C; CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)CO
    C(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC
    7    		 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE;
    IRINOTECAN;
    CPT-11
    21271
    CP1
    ZINC000008205019    		 0 C11 H17 N5 O4 InChI=1S/C11H17N5O4/c1-13
    -3-5-15(7-10(18)19)9(17)6
    -16-4-2-8(12)14-11(16)20/
    h2,4,13H,3,5-7H2,1H3,(H,1
    8,19)(H2,12,14,20);
    SITVQMZVKMJCIJ-UHFFFAOYSA-N    		 CNCCN(CC(O)=O)C(=O)CN1C=CC(=NC1=O)N; O=C
    1N=C(C=CN1CC(=O)N(CC(=O)O)CCNC)N; CNCCN(
    CC(=O)O)C(=O)CN1C=CC(=NC1=O)N    		 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
    21272
    CP2
    ZINC000001591799    		 3 C3 H6 Cl2 InChI=1S/C3H6Cl2/c1-3(5)2
    -4/h3H,2H2,1H3/t3-/m0/s1;
    KNKRKFALVUDBJE-VKHMYHEASA-N    		 ClCC(Cl)C; C[C@H](Cl)CCl; C[C@@H](CCl)Cl
    ; CC(CCl)Cl; C[CH](Cl)CCl    		 1,2-DICHLORO-PROPANE
    21273
    CP3
    CHEMBL1231891
    DB04461
    ZINC000004096059    		 4 C36 H44 N4 O8 InChI=1S/C36H44N4O8/c1-17
    -21(5-9-33(41)42)29-14-27
    -19(3)22(6-10-34(43)44)30
    (39-27)15-28-20(4)24(8-12
    -36(47)48)32(40-28)16-31-
    23(7-11-35(45)46)18(2)26(
    38-31)13-25(17)37-29/h37-
    40H,5-16H2,1-4H3,(H,41,42
    )(H,43,44)(H,45,46)(H,47,
    48);
    NIUVHXTXUXOFEB-UHFFFAOYSA-N    		 Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4
    c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O
    )CCC(=O)O)C)CCC(=O)O)C; Cc1c2Cc3[nH]c(Cc
    4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)
    c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
    ; O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c
    3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(
    =O)O)C)C    		 COPROPORPHYRINOGEN III
    21274
    CP4
    CHEMBL434025
    DB02089
    ZINC000012501572    		 2 C24 H24 Cl2 N4 O4 InChI=1S/C24H24Cl2N4O4/c2
    5-17-1-3-19-15(11-17)13-2
    1(29-19)23(31)27-5-7-33-9
    -10-34-8-6-28-24(32)22-14
    -16-12-18(26)2-4-20(16)30
    -22/h1-4,11-14,29-30H,5-1
    0H2,(H,27,31)(H,28,32);
    MWWXABBBAPKJDX-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=
    O)c3cc4cc(ccc4[nH]3)Cl; Clc1cc2cc(nc2cc1
    )C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4;
    Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)
    c3[nH]c4ccc(Cl)cc4c3    		 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL;
    CP-526423;
    1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE
    21275
    CP5
    DB02514    		 1 C9 H6 O5 P InChI=1S/C9H7O5P/c10-9(11
    )8(6-14-15(12)13)7-4-2-1-
    3-5-7/h1-6H,(H,10,11)/p-1
    /b8-6-;
    WSMRUPUEYOBWRC-VURMDHGXSA-M    		 O=C([O-])\C(=C/OP(=O)=O)c1ccccc1; [O-]C(
    =O)C(=CO[P](=O)=O)c1ccccc1; c1ccc(cc1)/C
    (=C/OP(=O)=O)/C(=O)[O-]; [O-]C(=O)C(=C\O
    [P](=O)=O)/c1ccccc1; c1ccc(cc1)C(=COP(=O
    )=O)C(=O)[O-]    		 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
    21276
    CP6
    CHEMBL36
    DB00205
    ZINC000000057464    		 30 C12 H13 Cl N4 InChI=1S/C12H13ClN4/c1-2-
    9-10(11(14)17-12(15)16-9)
    7-3-5-8(13)6-4-7/h3-6H,2H
    2,1H3,(H4,14,15,16,17);
    WKSAUQYGYAYLPV-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl; Clc2ccc(
    c1c(nc(nc1CC)N)N)cc2; CCc1nc(N)nc(N)c1c2
    ccc(Cl)cc2    		 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
    PYRIMETHAMINE
    21277
    CP7
    CHEMBL22148
    DB07577
    ZINC000013282257    		 2 C12 H14 N4 InChI=1S/C12H14N4/c1-2-9-
    10(8-6-4-3-5-7-8)11(13)16
    -12(14)15-9/h3-7H,2H2,1H3
    ,(H4,13,14,15,16);
    XREDUPOVEQDQQS-UHFFFAOYSA-N    		 n1c(c(c(nc1N)N)c2ccccc2)CC; CCc1nc(N)nc(
    N)c1c2ccccc2; CCc1c(c(nc(n1)N)N)c2ccccc2    		 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
    21278
    CP8
    DB02118    		 1 C19 H20 N2 O4 S InChI=1S/C19H20N2O4S/c1-2
    0-17-8-7-15(9-16(17)13-26
    (20,23)24)18-11-21(19(22)
    12-25-18)10-14-5-3-2-4-6-
    14/h2-9,18H,10-13H2,1H3/t
    18-/m1/s1;
    CIUMOGWIMXNXSQ-GOSISDBHSA-N    		 C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)
    CO3)Cc4ccccc4; CN1c2ccc(cc2C[S]1(=O)=O)[
    CH]3CN(Cc4ccccc4)C(=O)CO3; O=C2N(Cc1cccc
    c1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4; CN
    1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccc
    cc4; CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc
    4ccccc4)C(=O)CO3    		 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID;
    CP-271485;
    (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
    21279
    CP9
    DB07578
    ZINC000000591635    		 1 C21 H16 N4 O S InChI=1S/C21H16N4OS/c1-14
    -23-17-12-22-11-10-18(17)
    25(14)16-8-6-15(7-9-16)13
    -24-19-4-2-3-5-20(19)27-2
    1(24)26/h2-12H,13H2,1H3;
    WUOLYUKMMRCXGH-UHFFFAOYSA-N    		 O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
    ; Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45
    )cc3; Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc
    5SC4=O    		 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE;
    CP-94,707
    21280
    CPA
    CHEMBL1088749
    DB02573
    ZINC000015894754    		 6 C19 H25 N8 O9 P InChI=1S/C19H25N8O9P/c20-
    13-1-2-26(19(30)25-13)15-
    4-10(11(5-28)34-15)36-37(
    31,32)33-6-12-9(29)3-14(3
    5-12)27-8-24-16-17(21)22-
    7-23-18(16)27/h1-2,7-12,1
    4-15,28-29H,3-6H2,(H,31,3
    2)(H2,20,25,30)(H2,21,22,
    23)/t9-,10-,11+,12+,14+,1
    5+/m0/s1;
    LYWWDKIADIGKTH-IDMWBNCISA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )CO[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO
    )N5C=CC(=NC5=O)N)O)N; NC1=NC(=O)N(C=C1)[
    CH]2C[CH](O[P](O)(=O)OC[CH]3O[CH](C[CH]3
    O)n4cnc5c(N)ncnc45)[CH](CO)O2; NC1=NC(=O
    )N(C=C1)[C@H]2C[C@H](O[P@@](O)(=O)OC[C@H
    ]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@
    H](CO)O2; c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO
    P(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N;
    O=C1N=C(N)C=CN1C5OC(CO)C(OP(=O)(O)OCC4O
    C(n3cnc2c(ncnc23)N)CC4O)C5    		 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
    21281
    CPB
    CHEMBL428690
    DB03496
    ZINC000021288966    		 8 C21 H20 Cl N O5 InChI=1S/C21H20ClNO5/c1-2
    3-7-6-12(17(27)10-23)19-1
    4(24)8-15(25)20-16(26)9-1
    8(28-21(19)20)11-4-2-3-5-
    13(11)22/h2-5,8-9,12,17,2
    4-25,27H,6-7,10H2,1H3/t12
    -,17+/m0/s1;
    BIIVYFLTOXDAOV-YVEFUNNKSA-N    		 CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccc
    cc4Cl)O)O; Clc4ccccc4C=2Oc1c(c(O)cc(O)c1
    C(=O)C=2)C3CCN(C)CC3O; C[N@]1CC[C@@H]([C
    @@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4C
    l)O)O; CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3
    C(=O)C=C(Oc23)c4ccccc4Cl; CN1CC[C@@H]([C
    @H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4cc
    ccc4Cl    		 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE;
    FLAVOPIRIDOL
    21282
    CPC    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-4-3-
    6(4,7-2)5(8)9/h4,7H,3H2,1
    -2H3,(H,8,9)/t4-,6-/m0/s1;
    DYSUVIPLCIOCKL-NJGYIYPDSA-N    		 CN[C]1(C[CH]1C)C(O)=O; O=C(O)C1(NC)CC1C;
    C[C@H]1C[C@]1(C(=O)O)NC; CN[C@]1(C[C@@H
    ]1C)C(O)=O; CC1CC1(C(=O)O)NC    		 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID
    21283
    CPD
    ZINC000098208753    		 4 C28 H36 Cl2 F3 N6 O8 P InChI=1S/C28H36Cl2F3N6O8P
    /c1-4-34-27(43)38(15-5-14
    -37(2)3)48(46,17-18-6-10-
    20(11-7-18)35-26(42)28(31
    ,32)33)47-23(22(16-40)36-
    25(41)24(29)30)19-8-12-21
    (13-9-19)39(44)45/h6-13,2
    2-24,40H,4-5,14-17H2,1-3H
    3,(H,34,43)(H,35,42)(H,36
    ,41)/t22-,23+,48+/m1/s1;
    SITLNJAUKLVJOA-CTQJRONWSA-N    		 CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O
    )C(F)(F)F)cc1)O[C@H]([C@@H](CO)NC(=O)C(C
    l)Cl)c2ccc(cc2)[N+]([O-])=O; CCNC(=O)N(C
    CCN(C)C)[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F
    )F)O[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@@H]
    (CO)NC(=O)C(Cl)Cl; FC(F)(F)C(=O)Nc1ccc(c
    c1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC
    (=O)C(Cl)Cl)CO)N(C(=O)NCC)CCCN(C)C; CCNC
    (=O)N(CCCN(C)C)P(=O)(Cc1ccc(cc1)NC(=O)C(
    F)(F)F)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC
    (=O)C(Cl)Cl; CCNC(=O)N(CCCN(C)C)[P](=O)(
    Cc1ccc(NC(=O)C(F)(F)F)cc1)O[CH]([CH](CO)
    NC(=O)C(Cl)Cl)c2ccc(cc2)[N+]([O-])=O    		 [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIHYDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ESTER
    21284
    CPF
    CHEMBL8
    DB00537
    ZINC000000020220    		 10 C17 H18 F N3 O3 InChI=1S/C17H18FN3O3/c18-
    13-7-11-14(8-15(13)20-5-3
    -19-4-6-20)21(10-1-2-10)9
    -12(16(11)22)17(23)24/h7-
    10,19H,1-6H2,(H,23,24);
    MYSWGUAQZAJSOK-UHFFFAOYSA-N    		 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C
    1=O; O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC
    2)N(C=3)C4CC4; c1c2c(cc(c1F)N3CCNCC3)N(C
    =C(C2=O)C(=O)O)C4CC4    		 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID;
    ciprofloxacin
    21285
    CPG
    CHEMBL283807
    DB01972    		 0 C10 H14 N5 O8 P InChI=1/C10H14N5O8P/c11-1
    0-13-7-4(8(18)14-10)12-2-
    15(7)9-6(17)5(16)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,16-17H,1H2,(H2,19,20,21
    )(H3,11,13,14,18)/t3-,5-,
    6-,9-/m1/s1/f/h14,19-20H,
    11H2;
    RQFCJASXJCIDSX-RRSMAADQDM    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-PHOSPHATE
    21286
    CPH
    ZINC000005664819    		 0 C21 H24 O9 InChI=1S/C21H24O9/c1-7-12
    (23)6-10-4-9-5-11(21(30-3
    )20(29)16(25)8(2)22)17(26
    )19(28)14(9)18(27)13(10)1
    5(7)24/h4,6,8,11,16-17,21
    -27H,5H2,1-3H3/t8-,11-,16
    +,17+,21+/m1/s1;
    AOCJXLJIUYHXRS-PKRZCTMMSA-N    		 CO[CH]([CH]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C
    (=O)[CH]1O)C(=O)[CH](O)[CH](C)O; Cc1c(cc
    2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H](C3)[C@
    @H](C(=O)[C@H]([C@@H](C)O)O)OC)O)O; CO[C
    @@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C
    (=O)[C@H]1O)C(=O)[C@@H](O)[C@@H](C)O; Cc
    1c(cc2cc3c(c(c2c1O)O)C(=O)C(C(C3)C(C(=O)
    C(C(C)O)O)OC)O)O; CC(O)C(O)C(=O)C(OC)C1C
    c2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O    		 (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose;
    None
    21287
    CPI
    CHEMBL1231898
    ZINC000000157014    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-3-1-2-4-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m1/s1;
    HXEACLLIILLPRG-RXMQYKEDSA-N    		 O=C(O)C1NCCCC1; C1CCNC(C1)C(=O)O; OC(=O)
    [C@H]1CCCCN1; C1CCN[C@H](C1)C(=O)O; OC(=
    O)[CH]1CCCCN1    		 6-CARBOXYPIPERIDINE
    21288
    CPJ
    ZINC000100035675    		 25 C16 H24 N2 O12 InChI=1S/C16H24N2O12/c1-1
    5(11(19)20)25-5-9(6-26-15
    )29-13(23)17-3-4-18-14(24
    )30-10-7-27-16(2,12(21)22
    )28-8-10/h9-10H,3-8H2,1-2
    H3,(H,17,23)(H,18,24)(H,1
    9,20)(H,21,22)/t9-,10-,15
    +,16+;
    HAVIIPIIAVTNFO-GXZHHNFCSA-N    		 CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C
    )C(=O)O)C(=O)O; C[C@]1(OC[C@@H](CO1)OC(=
    O)NCCNC(=O)O[C@H]2CO[C@](C)(OC2)C(O)=O)C
    (O)=O; O=C(OC1COC(OC1)(C(=O)O)C)NCCNC(=O
    )OC2COC(OC2)(C(=O)O)C; C[C]1(OC[CH](CO1)
    OC(=O)NCCNC(=O)O[CH]2CO[C](C)(OC2)C(O)=O
    )C(O)=O    		 BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
    21289
    CPK
    ZINC000100035677    		 6 C18 H26 N2 O12 InChI=1S/C18H26N2O12/c1-1
    7(13(21)22)27-7-11(8-28-1
    7)31-15(25)19-3-5-20(6-4-
    19)16(26)32-12-9-29-18(2,
    14(23)24)30-10-12/h11-12H
    ,3-10H2,1-2H3,(H,21,22)(H
    ,23,24)/t11-,12-,17+,18+;
    GNQQJZKGGHOMBD-RDAHUFKRSA-N    		 C[C]1(OC[CH](CO1)OC(=O)N2CCN(CC2)C(=O)O[
    CH]3CO[C](C)(OC3)C(O)=O)C(O)=O; C[C@@]1(
    OC[C@H](CO1)OC(=O)N2CCN(CC2)C(=O)O[C@H]3
    CO[C@](C)(OC3)C(O)=O)C(O)=O; O=C(OC1COC(
    OC1)(C(=O)O)C)N3CCN(C(=O)OC2COC(OC2)(C(=
    O)O)C)CC3; CC1(OCC(CO1)OC(=O)N2CCN(CC2)C
    (=O)OC3COC(OC3)(C)C(=O)O)C(=O)O    		 BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
    21290
    CPL
    DB02306    		 452 C42 H80 N O8 P InChI=1S/C42H80NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h14,16,
    20-21,40H,6-13,15,17-19,2
    2-39H2,1-5H3/b16-14-,21-2
    0-/t40-/m1/s1;
    JLPULHDHAOZNQI-ZTIMHPMXSA-N    		 O=C(OCC(OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)CO
    P([O-])(=O)OCC[N+](C)(C)C)CCCCCCCCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])
    OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
    ; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](
    [O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=
    C/C/C=C\CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@
    H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O
    )CCCCCCC\C=C/C\C=C/CCCCC    		 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
    PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
    21291
    CPM
    ZINC000003874901    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-1
    6(12,13)8-10(11(14)15)7-9
    -5-3-2-4-6-9/h2-6,10,12-1
    3H,7-8H2,1H3,(H,14,15)/t1
    0-/m1/s1;
    FKHYVJWYNYZPCA-SNVBAGLBSA-N    		 O=C(O)C(CS(=N)(=N)C)Cc1ccccc1; CS(=N)(=N
    )C[C@@H](Cc1ccccc1)C(=O)O; C[S](=N)(=N)C
    [C@@H](Cc1ccccc1)C(O)=O; C[S](=N)(=N)C[C
    H](Cc1ccccc1)C(O)=O; CS(=N)(=N)CC(Cc1ccc
    cc1)C(=O)O    		 S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
    21292
    CPN    		 0 C10 H16 N5 O4 InChI=1S/C10H15N5O4/c11-2
    -4-14(6-9(17)18)8(16)5-15
    -3-1-7(12)13-10(15)19/h1,
    3H,2,4-6,11H2,(H,17,18)(H
    2,12,13,19)/p+1;
    MFPUAOSBORLXTD-UHFFFAOYSA-O    		 C1=CN(C(=O)N=C1N)CC(=O)N(CC[NH3+])CC(=O)
    O; O=C(N(CC(=O)O)CC[NH3+])CN1C=CC(=NC1=O
    )N; NC1=NC(=O)N(CC(=O)N(CC[NH3+])CC(O)=O
    )C=C1    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
    21293
    CPO    		 1 C35 H53 Fe N6 O13 InChI=1S/C35H53N6O13.Fe/c
    1-23(11-17-42)20-30(45)39
    (51)14-5-8-27-33(48)38-28
    (34(49)37-27)9-6-15-40(52
    )32(47)22-25(3)13-19-54-3
    5(50)29(36-26(4)44)10-7-1
    6-41(53)31(46)21-24(2)12-
    18-43;/h20-22,27-29,42-43
    H,5-19H2,1-4H3,(H,36,44)(
    H,37,49)(H,38,48);/q-3;+3
    /b23-20+,24-21+,25-22+;/t
    27-,28-,29+;/m0./s1;
    FQIVLXIUJLOKPL-FMHWUFKWSA-N    		 CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)
    CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=
    O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CC
    O; CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(
    \C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](C
    CC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O
    5)|O=C2\C=C(C)\CCO; CC1=CC2=O[Fe]345(O=C
    (N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C
    )CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C
    (C)CCO; C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC
    [C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C
    )CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C
    )C=C(C)CCO    		 COPROGEN
    21294
    CPP
    DB03736    		 0 C7 H12 O InChI=1S/C7H12O/c1-6(5-8)
    4-7-2-3-7/h5-7H,2-4H2,1H3
    /t6-/m0/s1;
    NOQCSSAEKDLHCI-LURJTMIESA-N    		 C[C@@H](CC1CC1)C=O; CC(CC1CC1)C=O; O=CC(
    C)CC1CC1; C[CH](CC1CC1)C=O    		 2-CYCLOPROPYLMETHYLENEPROPANAL
    21295
    CPQ
    DB01890
    ZINC000169615617    		 17 C42 H75 N3 O15 InChI=1S/C42H75N3O15/c1-2
    2(26-9-10-27-25-8-7-23-18
    -24(48)12-13-41(23,2)28(2
    5)19-31(51)42(26,27)3)6-1
    1-32(52)45(16-4-14-43-39(
    59)37(57)35(55)33(53)29(4
    9)20-46)17-5-15-44-40(60)
    38(58)36(56)34(54)30(50)2
    1-47/h22-31,33-38,46-51,5
    3-58H,4-21H2,1-3H3,(H,43,
    59)(H,44,60)/t22-,23-,24-
    ,25+,26-,27+,28+,29-,30-,
    31+,33-,34-,35+,36+,37-,3
    8-,41+,42-/m1/s1;
    OJSUWTDDXLCUFR-HGZMBBKESA-N    		 C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C
    @@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([
    C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C
    @@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[
    C@@]3(CC[C@H](C4)O)C)O)C; CC(CCC(=O)N(CC
    CNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C
    (C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC
    (C4)O)C)O)C; O=C(NCCCN(C(=O)CCC(C4CCC3C2
    C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O
    )C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO;
    C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](
    O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C
    @@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2
    [C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]
    3C[C@H](O)[C@]12C; C[CH](CCC(=O)N(CCCNC(
    =O)[CH](O)[CH](O)[CH](O)[CH](O)CO)CCCNC(
    =O)[CH](O)[CH](O)[CH](O)[CH](O)CO)[CH]1C
    C[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3
    C[CH](O)[C]12C    		 N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE;
    DEOXY-BIGCHAP
    21296
    CPR
    DB03948    		 7 C10 H13 Cl N4 O7 P InChI=1S/C10H12ClN4O7P/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(22-10)1
    -21-23(18,19)20/h2-4,6-7,
    10,16-17H,1H2,(H2,18,19,2
    0)/p+1/t4-,6-,7-,10-/m1/s
    1;
    ALOBOMYIOYNCBS-KQYNXXCUSA-O    		 c1[nH+]c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)
    (O)O)O)O)Cl; O[C@H]1[C@@H](O)[C@@H](O[C@
    @H]1CO[P](O)(O)=O)n2cnc3c(Cl)[nH+]cnc23;
    O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3c(Cl)[nH+]cnc23; c1[nH+]c(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O)Cl; Clc1c2ncn(c2nc[nH+]1)C3OC(C
    (O)C3O)COP(=O)(O)O    		 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
    21297
    CPS
    CHEMBL450950    		 22 C32 H58 N2 O7 S InChI=1S/C32H58N2O7S/c1-2
    1(8-11-29(38)33-14-6-15-3
    4(4,5)16-7-17-42(39,40)41
    )24-9-10-25-30-26(20-28(3
    7)32(24,25)3)31(2)13-12-2
    3(35)18-22(31)19-27(30)36
    /h21-28,30,35-37H,6-20H2,
    1-5H3,(H-,33,38,39,40,41)
    /t21-,22+,23-,24-,25+,26+
    ,27-,28+,30+,31+,32-/m1/s
    1;
    UMCMPZBLKLEWAF-BCTGSCMUSA-N    		 CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
    )C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)
    C; C[C@H](CCC(=O)NCCC[N+](C)(C)CCC[S]([O
    -])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C
    [C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O
    )[C@]12C; C[C@H](CCC(=O)NCCC[N+](C)(C)CC
    CS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@
    H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[
    C@H](C4)O)C)O)O)C; C[CH](CCC(=O)NCCC[N+]
    (C)(C)CCC[S]([O-])(=O)=O)[CH]1CC[CH]2[CH
    ]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[C
    H](O)[C]12C; [O-]S(=O)(=O)CCC[N+](C)(C)C
    CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C
    1CC(O)C23C)C    		 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE;
    CHAPS
    21298
    CPT
    DB00515    		 52 Cl2 H6 N2 Pt InChI=1S/2ClH.2H3N.Pt/h2*
    1H;2*1H3;/q;;;;+2/p-2;
    LXZZYRPGZAFOLE-UHFFFAOYSA-L    		 [NH3][Pt]([NH3])(Cl)Cl; [Pt](N)(N)(Cl)Cl
    ; N|[Pt](|N)(Cl)Cl    		 Cisplatin;
    diammine(dichloro)platinum
    21299
    CPU
    CHEMBL1231909
    DB04213
    ZINC000002047156    		 2 C16 H24 N2 O InChI=1S/C16H24N2O/c19-16
    (18-15-11-5-2-6-12-15)17-
    13-7-10-14-8-3-1-4-9-14/h
    1,3-4,8-9,15H,2,5-7,10-13
    H2,(H2,17,18,19);
    HBTZVNKXMFGOOJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCCNC(=O)NC2CCCCC2; O=C(NC1CCC
    CC1)NCCCc2ccccc2; O=C(NCCCc1ccccc1)NC2CC
    CCC2    		 N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
    21300
    CPV
    DB07581
    ZINC000033821259    		 0 C15 H29 N O3 InChI=1S/C15H29NO3/c1-10(
    2)12(15(18)19)9-14(17)13(
    16)8-11-6-4-3-5-7-11/h10-
    14,17H,3-9,16H2,1-2H3,(H,
    18,19)/t12-,13-,14-/m0/s1;
    SRFUYEFGHOTBHV-IHRRRGAJSA-N    		 CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=
    O; O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1; CC(
    C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)
    =O; CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N
    )O)C(=O)O; CC(C)C(CC(C(CC1CCCCC1)N)O)C(=
    O)O    		 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID;
    (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid
    21301
    CPW
    CHEMBL337577
    DB03240
    ZINC000001490608    		 3 C10 H13 N3 O4 InChI=1S/C10H13N3O4/c11-6
    (9(15)16)4-13-7-3-1-2-5(7
    )8(14)12-10(13)17/h6H,1-4
    ,11H2,(H,15,16)(H,12,14,1
    7)/t6-/m0/s1;
    VSGUEKZRMJVQOH-LURJTMIESA-N    		 N[C@@H](CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O;
    O=C(O)C(N)CN1C2=C(C(=O)NC1=O)CCC2; C1CC2
    =C(C1)N(C(=O)NC2=O)CC(C(=O)O)N; C1CC2=C(
    C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N; N[CH](
    CN1C(=O)NC(=O)C2=C1CCC2)C(O)=O    		 (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID
    21302
    CPX
    DB07582
    ZINC000033821260    		 1 C24 H38 N4 O4 InChI=1S/C24H38N4O4/c1-15
    (2)19(27-23(32)25-17-6-3-
    4-7-17)22(31)28-13-10-18(
    26-21(30)16-8-9-16)20(28)
    24(14-29)11-5-12-24/h14-2
    0H,3-13H2,1-2H3,(H,26,30)
    (H2,25,27,32)/t18-,19-,20
    -/m0/s1;
    GCDRFILPPBOJLM-UFYCRDLUSA-N    		 CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N2CC[C@H]
    (NC(=O)C3CC3)[C@H]2C4(CCC4)C=O; CC(C)[C@
    @H](C(=O)N1CC[C@@H]([C@H]1C2(CCC2)C=O)NC
    (=O)C3CC3)NC(=O)NC4CCCC4; CC(C)[CH](NC(=
    O)NC1CCCC1)C(=O)N2CC[CH](NC(=O)C3CC3)[CH
    ]2C4(CCC4)C=O; O=C(N2C(C(NC(=O)C1CC1)CC2
    )C3(C=O)CCC3)C(NC(=O)NC4CCCC4)C(C)C; CC(
    C)C(C(=O)N1CCC(C1C2(CCC2)C=O)NC(=O)C3CC3
    )NC(=O)NC4CCCC4    		 N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
    21303
    CPY
    ZINC000002046881    		 0 C15 H24 N2 O2 InChI=1S/C15H24N2O2/c16-1
    3(10-12-6-2-1-3-7-12)14(1
    8)11-17-9-5-4-8-15(17)19/
    h4-5,8-9,12-14,18H,1-3,6-
    7,10-11,16H2/t13-,14-/m0/
    s1;
    HPKPZSBYICLNNF-KBPBESRZSA-N    		 N[C@@H](CC1CCCCC1)[C@@H](O)CN2C=CC=CC2=O
    ; N[CH](CC1CCCCC1)[CH](O)CN2C=CC=CC2=O;
    C1CCC(CC1)CC(C(CN2C=CC=CC2=O)O)N; C1CCC(
    CC1)C[C@@H]([C@H](CN2C=CC=CC2=O)O)N; O=C
    1C=CC=CN1CC(O)C(N)CC2CCCCC2    		 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ONE
    21304
    CPZ
    CHEMBL1231913
    DB02974
    ZINC000005974211    		 20 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-8-3
    -1-7(2-4-8)9-5-11-6-12-9/
    h1-6H,(H,11,12);
    DVKIFCXVRCGAEE-UHFFFAOYSA-N    		 Clc2ccc(c1cncn1)cc2; Clc1ccc(cc1)c2[nH]c
    nc2; c1cc(ccc1c2cnc[nH]2)Cl    		 4-(4-CHLOROPHENYL)IMIDAZOLE
    21305
    CQ0
    CHEMBL2087500
    ZINC000084742642    		 1 C21 H24 N4 O InChI=1S/C21H24N4O/c1-13-
    5-6-15(19(26)22-16-7-8-16
    )11-17(13)14-9-10-25-18(1
    2-14)23-24-20(25)21(2,3)4
    /h5-6,9-12,16H,7-8H2,1-4H
    3,(H,22,26);
    QOUXRSOLEJEKEB-UHFFFAOYSA-N    		 O=C(NC1CC1)c4cc(c3ccn2c(nnc2C(C)(C)C)c3)
    c(cc4)C; Cc1ccc(cc1c2ccn3c(c2)nnc3C(C)(C
    )C)C(=O)NC4CC4    		 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-4-methylbenzamide
    21306
    CQ1
    ZINC000098208754    		 0 C15 H16 N6 O4 InChI=1S/C15H16N6O4/c1-8(
    22)13(16)14-18-11(15(25)2
    1(14)7-12(23)24)6-9-2-4-1
    0(5-3-9)19-20-17/h2-6,8,1
    3,22H,7,16H2,1H3,(H,23,24
    )/b11-6-/t8-,13+/m1/s1;
    DTMONCBSKCLGRG-NGDPAIJVSA-N    		 C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N=[N+]
    =[N-])/C(=O)N1CC(=O)O)N)O; C[CH](O)[CH](
    N)C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1C
    C(O)=O; C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc
    c(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O; O=C1C(
    \N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(/N=[N+
    ]=[N-])cc2; CC(C(C1=NC(=Cc2ccc(cc2)N=[N+
    ]=[N-])C(=O)N1CC(=O)O)N)O    		 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    21307
    CQ2    		 0 C15 H18 N4 O4 InChI=1S/C15H18N4O4/c1-8(
    20)13(17)14-18-11(15(23)1
    9(14)7-12(21)22)6-9-2-4-1
    0(16)5-3-9/h2-6,8,13,20H,
    7,16-17H2,1H3,(H,21,22)/t
    8-,13+/m1/s1;
    HNVLCUZQPYOAQU-OQPBUACISA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(
    N)cc2; C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2
    )N)/C(=O)N1CC(=O)O)N)O; CC(C(C1=NC(=Cc2c
    cc(cc2)N)C(=O)N1CC(=O)O)N)O; C[C@@H](O)[
    C@H](N)C1=N\C(=C/c2ccc(N)cc2)C(=O)N1CC(O
    )=O; C[CH](O)[CH](N)C1=NC(=Cc2ccc(N)cc2)
    C(=O)N1CC(O)=O    		 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    21308
    CQ3
    CHEMBL3590119
    ZINC000263620632    		 1 C18 H22 Cl N5 O2 InChI=1S/C18H22ClN5O2/c1-
    2-16(25)22-14-5-3-4-6-15(
    14)23-17-13(19)11-20-18(2
    4-17)21-12-7-9-26-10-8-12
    /h3-6,11-12H,2,7-10H2,1H3
    ,(H,22,25)(H2,20,21,23,24
    );
    JZDAKZQIQGCCGO-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1Nc2nc(NC3CCOCC3)ncc2Cl;
    CCC(=O)Nc1ccccc1Nc2c(cnc(n2)NC3CCOCC3)Cl    		 N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
    21309
    CQ4    		 4 Cr O4 InChI=1S/Cr.4O/q;;;2*-1;
    ZCDOYSPFYFSLEW-UHFFFAOYSA-N    		 [O-][Cr]([O-])(=O)=O; [O-][Cr](=O)(=O)[O
    -]    		 Chromate;
    Dioxido(dioxo)chromium
    21310
    CQ5
    CHEMBL4294359    		 2 C26 H37 N5 O3 InChI=1S/C26H37N5O3/c1-21
    (22-7-3-2-4-8-22)17-24(32
    )30-14-9-26(34,10-15-30)1
    9-31-20-28-23(18-25(31)33
    )27-11-16-29-12-5-6-13-29
    /h2-4,7-8,18,20-21,27,34H
    ,5-6,9-17,19H2,1H3/t21-/m
    1/s1;
    VJDZJAUBPMXVAF-OAQYLSRUSA-N    		 C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=NC(=CC2=O
    )NCCN3CCCC3)c4ccccc4; C[CH](CC(=O)N1CCC(
    O)(CC1)CN2C=NC(=CC2=O)NCCN3CCCC3)c4ccccc
    4; CC(CC(=O)N1CCC(CC1)(CN2C=NC(=CC2=O)NC
    CN3CCCC3)O)c4ccccc4; C[C@H](CC(=O)N1CCC(
    CC1)(CN2C=NC(=CC2=O)NCCN3CCCC3)O)c4ccccc
    4    		 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
    21311
    CQ6
    CHEMBL3590112
    ZINC000263620583    		 1 C14 H22 N4 O3 S InChI=1S/C14H22N4O3S/c1-2
    -22(19,20)18-6-3-11-9-15-
    14(17-13(11)10-18)16-12-4
    -7-21-8-5-12/h9,12H,2-8,1
    0H2,1H3,(H,15,16,17);
    IYULUKZVVYXBLY-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1;
    CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3    		 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
    21312
    CQ7
    CHEMBL4062218    		 1 C28 H28 N6 O4 InChI=1S/C28H28N6O4/c1-15
    -31-21-10-8-16(12-23(21)3
    7-15)19-14-30-25-24(19)27
    (38-18-6-4-5-7-18)34-28(3
    3-25)32-20-11-9-17(26(35)
    29-2)13-22(20)36-3/h8-14,
    18H,4-7H2,1-3H3,(H,29,35)
    (H2,30,32,33,34);
    CWJLAVRXVFHDSJ-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Nc2nc3[nH]cc(c4ccc5nc(C)oc5
    c4)c3c(OC6CCCC6)n2)c(OC)c1; Cc1nc2c(o1)c
    c(cc2)c3cnc5c3c(nc(Nc4c(OC)cc(cc4)C(NC)=
    O)n5)OC6CCCC6; Cc1nc2ccc(cc2o1)c3c[nH]c4
    c3c(nc(n4)Nc5ccc(cc5OC)C(=O)NC)OC6CCCC6    		 4-{[4-(cyclopentyloxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}-3-methoxy-N-methylbenzamide
    21313
    CQ8
    CHEMBL3590115
    ZINC000230507624    		 1 C18 H21 Cl N4 O2 InChI=1S/C18H21ClN4O2/c1-
    20-18(24)13-4-2-3-5-15(13
    )23-16-10-17(21-11-14(16)
    19)22-12-6-8-25-9-7-12/h2
    -5,10-12H,6-9H2,1H3,(H,20
    ,24)(H2,21,22,23);
    OYYNQAPQYQZOFQ-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3; C
    NC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl    		 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide
    21314
    CQ9
    ZINC000004995794    		 2 C17 H14 N2 O3 InChI=1S/C17H14N2O3/c1-19
    -15(20)12-9-5-6-10-13(12)
    18-16(21)17(19)14(22-17)1
    1-7-3-2-4-8-11/h2-10,14H,
    1H3,(H,18,21)/t14-,17+/m0
    /s1;
    APLKWZASYUZSBL-WMLDXEAASA-N    		 CN1C(=O)c2ccccc2NC(=O)[C@@]13O[C@H]3c4cc
    ccc4; CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c
    4ccccc4; CN1C(=O)c2ccccc2NC(=O)C13C(O3)c
    4ccccc4; CN1C(=O)c2ccccc2NC(=O)[C@]13[C@
    @H](O3)c4ccccc4    		 (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
    21315
    CQA
    CHEMBL682
    DB00613
    ZINC000000608172    		 9 C20 H22 Cl N3 O InChI=1S/C20H22ClN3O/c1-3
    -24(4-2)13-14-11-16(6-8-2
    0(14)25)23-18-9-10-22-19-
    12-15(21)5-7-17(18)19/h5-
    12,25H,3-4,13H2,1-2H3,(H,
    22,23);
    OVCDSSHSILBFBN-UHFFFAOYSA-N    		 Clc1cc2nccc(c2cc1)Nc3cc(c(O)cc3)CN(CC)CC
    ; CCN(CC)Cc1cc(ccc1O)Nc2ccnc3c2ccc(c3)Cl
    ; CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O    		 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL;
    AMODIAQUINE;
    FLAVOQUINE
    21316
    CQB
    CHEMBL4442450    		 1 C12 H19 N O8 InChI=1S/C12H19NO8/c1-6(2
    )5-7(10(16)17)13-12(20)21
    -8(11(18)19)3-4-9(14)15/h
    6-8H,3-5H2,1-2H3,(H,13,20
    )(H,14,15)(H,16,17)(H,18,
    19)/t7-,8-/m0/s1;
    WQDZXAWSGIQGKR-YUMQZZPRSA-N    		 CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O;
    CC(C)C[C@@H](C(=O)O)NC(=O)O[C@@H](CCC(=
    O)O)C(=O)O; CC(C)C[CH](NC(=O)O[CH](CCC(O
    )=O)C(O)=O)C(O)=O; CC(C)C[C@H](NC(=O)O[C
    @@H](CCC(O)=O)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
    21317
    CQC    		 1 C21 H17 N3 O4 InChI=1S/C21H17N3O4/c1-12
    -17(21(28)23(2)22-12)18(2
    5)14-8-9-15-16(10-14)20(2
    7)24(19(15)26)11-13-6-4-3
    -5-7-13/h3-10,25H,11H2,1-
    2H3/b18-17-;
    ZWUMMDOCWXLHBD-ZCXUNETKSA-N    		 CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)
    C(=O)c3c2)\C1=O; CC\1=NN(C(=O)/C1=C(/c2c
    cc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C; CN1N
    =C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)
    c3c2)C1=O; CC1=NN(C(=O)C1=C(c2ccc3c(c2)C
    (=O)N(C3=O)Cc4ccccc4)O)C    		 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
    21318
    CQD
    CHEMBL337173
    DB17038
    ZINC000100002044    		 1 C15 H16 Cl N3 O3 InChI=1S/C15H16ClN3O3/c16
    -11-13(18-4-5-19-6-8-22-9
    -7-19)15(21)12-10(14(11)2
    0)2-1-3-17-12/h1-3,18H,4-
    9H2;
    BMKPVDQDJQWBPD-UHFFFAOYSA-N    		 ClC=3C(=O)c1cccnc1C(=O)C=3NCCN2CCOCC2; c
    1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3;
    ClC1=C(NCCN2CCOCC2)C(=O)c3ncccc3C1=O    		 6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}quinoline-5,8-dione
    21319
    CQE
    CHEMBL5283675
    ZINC000201737145    		 2 C30 H28 F3 N5 O3 S2 InChI=1S/C30H28F3N5O3S2/c
    1-17(39)35-26-15-19(9-12-
    34-26)29-28(36-30(42-29)1
    8-10-13-38(14-11-18)21-6-
    7-21)22-3-2-4-24(27(22)33
    )37-43(40,41)25-16-20(31)
    5-8-23(25)32/h2-5,8-9,12,
    15-16,18,21,37H,6-7,10-11
    ,13-14H2,1H3,(H,34,35,39);
    WXOCHOSJBRDQIZ-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)
    (=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6; CC
    (=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4
    )c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F; Fc1c
    c(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccn
    c(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F    		 N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide
    21320
    CQF
    CHEMBL4528047    		 3 C22 H21 Cl N6 InChI=1S/C22H21ClN6/c1-14
    -26-27-22-10-8-20(25-18-6
    -4-17(23)5-7-18)19-11-15(
    3-9-21(19)29(14)22)16-12-
    24-28(2)13-16/h3-7,9,11-1
    3,20,25H,8,10H2,1-2H3/t20
    -/m1/s1;
    MDRXOFSNECSECW-HXUWFJFHSA-N    		 Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c
    5cnn(c5)C; Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[
    C@@H](Nc5ccc(Cl)cc5)c3c2; Cn1cc(cn1)c2cc
    c3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2; C
    c1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)
    Cl)c5cnn(c5)C    		 (6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
    21321
    CQG
    CHEMBL237459
    ZINC000086012953    		 14 C5 H5 N O InChI=1S/C5H5NO/c7-5-1-3-
    6-4-2-5/h1-4H,(H,6,7);
    GCNTZFIIOFTKIY-UHFFFAOYSA-N    		 Oc1ccncc1; c1cnccc1O pyridin-4-ol
    21322
    CQH    		 4 C26 H29 N3 O4 S InChI=1S/C26H29N3O4S/c1-4
    -7-18-8-5-6-9-20(18)27-24
    (31)21(14-16(2)3)28-23(30
    )19-12-10-17(11-13-19)15-
    22-25(32)29-26(33)34-22/h
    5-6,8-13,16,21H,4,7,14-15
    H2,1-3H3,(H2-,27,28,29,30
    ,31,32,33)/t21-/m0/s1;
    NWLPQCZZJXMUOM-NRFANRHFSA-N    		 CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2cc
    c(cc2)CC3=[S+]C(=O)N=C3[O-]; CCCc1ccccc1
    NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(CC3=[S+]C
    (=O)N=C3[O-])cc2; CCCc1ccccc1NC(=O)C(CC(
    C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[O-
    ]; CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2
    ccc(CC3=[S+]C(=O)N=C3[O-])cc2    		 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
    21323
    CQI    		 2 C32 H60 O12 S InChI=1S/C32H60O12S/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-19-20-27(33)41-22-25
    (43-28(34)21-18-8-6-4-2)2
    3-42-32-31(37)30(36)29(35
    )26(44-32)24-45(38,39)40/
    h25-26,29-32,35-37H,3-24H
    2,1-2H3,(H,38,39,40)/t25-
    ,26-,29-,30+,31-,32+/m1/s
    1;
    IJGQUULJVRLGQW-CPYLTBOFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@
    @H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)
    O)O)OC(=O)CCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    C(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O
    )CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](CO[C
    H]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH
    ]1O)OC(=O)CCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[C@H]1O[C@H](C[S](O)(=O)=O)[C@@H
    ](O)[C@H](O)[C@H]1O)OC(=O)CCCCCC    		 [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid;
    sulfoquinovosyl diacylglycerol
    21324
    CQJ
    CHEMBL4593828
    ZINC000009638365    		 1 C6 H7 N O InChI=1S/C6H7NO/c1-5-2-3-
    7-6(8)4-5/h2-4H,1H3,(H,7,
    8);
    YBDRFJXGJQULGH-UHFFFAOYSA-N    		 Cc1ccnc(c1)O; c1(O)cc(ccn1)C; Cc1ccnc(O)
    c1    		 4-methylpyridin-2-ol
    21325
    CQK
    CHEMBL5619059    		 1 C7 H6 N6 O2 InChI=1S/C7H6N6O2/c14-7(1
    1-15)5-3-4(1-2-8-5)6-9-12
    -13-10-6/h1-3,15H,(H,11,1
    4)(H,9,10,12,13);
    ICLVJVGNXROVLL-UHFFFAOYSA-N    		 ONC(=O)c1cc(ccn1)c2n[nH]nn2; c1cnc(cc1c2
    n[nH]nn2)C(=O)NO    		 ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    21326
    CQL
    CHEMBL497
    DB04815
    ZINC000006409735    		 1 C9 H5 Cl I N O InChI=1S/C9H5ClINO/c10-6-
    4-7(11)9(13)8-5(6)2-1-3-1
    2-8/h1-4,13H;
    QCDFBFJGMNKBDO-UHFFFAOYSA-N    		 c1cc2c(cc(c(c2nc1)O)I)Cl; Ic1c(O)c2ncccc
    2c(Cl)c1; Oc1c(I)cc(Cl)c2cccnc12    		 5-chloro-7-iodoquinolin-8-ol;
    Clioquinol
    21327
    CQM
    ZINC000096077636    		 4 C26 H42 N7 O20 P3 S InChI=1S/C26H42N7O20P3S/c
    1-25(2,19(37)22(38)29-5-4
    -14(34)28-6-7-57-15(35)8-
    26(3,41)24(39)40)10-50-56
    (47,48)53-55(45,46)49-9-1
    3-18(52-54(42,43)44)17(36
    )23(51-13)33-12-32-16-20(
    27)30-11-31-21(16)33/h11-
    13,17-19,23,36-37,41H,4-1
    0H2,1-3H3,(H,28,34)(H,29,
    38)(H,39,40)(H,45,46)(H,4
    7,48)(H2,27,30,31)(H2,42,
    43,44)/t13-,17-,18-,19+,2
    3-,26+/m1/s1;
    XYGOWHUIVNMEIA-XBVYHAPZSA-N    		 C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C
    (C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)
    C)O)=O)=O)=O)C(C(O)=O)(C)O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@
    @H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C
    (O)=O; C[C@](CC(=O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O)(C(=O)O)O; CC(C)(CO[P](O)(=O)O
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCC
    C(=O)NCCSC(=O)C[C](C)(O)C(O)=O; CC(C)(CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=
    O)CC(C)(C(=O)O)O)O    		 Citramalyl-CoA
    21328
    CQN
    CHEMBL400696
    ZINC000003812918    		 2 C24 H34 N2 O InChI=1S/C24H34N2O/c1-21(
    2)19-27-20-24(25-15-9-10-
    16-25)18-26(23-13-7-4-8-1
    4-23)17-22-11-5-3-6-12-22
    /h3-8,11-14,21,24H,9-10,1
    5-20H2,1-2H3/t24-/m1/s1;
    UIEATEWHFDRYRU-XMMPIXPASA-N    		 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3;
    CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CC
    CC3; CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc
    2)N3CCCC3    		 Bepridil
    21329
    CQO
    CHEMBL5095897
    ZINC000090609740    		 1 C18 H20 N2 O2 S InChI=1S/C18H20N2O2S/c1-2
    1-12-4-6-16-14(10-12)18(2
    3-9-3-8-19)15-11-13(22-2)
    5-7-17(15)20-16/h4-7,10-1
    1H,3,8-9,19H2,1-2H3;
    ZFOMCSNUEHMROO-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1; COc1c
    cc2c(c1)c(c3cc(ccc3n2)OC)SCCCN    		 3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
    21330
    CQP
    DB07583
    ZINC000006745133    		 1 C21 H22 Cl N3 O3 S InChI=1S/C21H22ClN3O3S/c2
    2-17-6-4-15(5-7-17)14-28-
    19-10-18(24-13-19)12-25-2
    9(26,27)21-3-1-2-16-11-23
    -9-8-20(16)21/h1-9,11,18-
    19,24-25H,10,12-14H2/t18-
    ,19+/m0/s1;
    RLNNFNGBXLTQOB-RBUKOAKNSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3C[C@H]
    (CN3)OCc4ccc(cc4)Cl; Clc1ccc(CO[C@H]2CN[
    C@H](CN[S](=O)(=O)c3cccc4cnccc34)C2)cc1;
    Clc1ccc(CO[CH]2CN[CH](CN[S](=O)(=O)c3cc
    cc4cnccc34)C2)cc1; O=S(=O)(c2c1ccncc1ccc
    2)NCC4NCC(OCc3ccc(Cl)cc3)C4; c1cc2cnccc2
    c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl    		 (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
    21331
    CQQ
    ZINC000095921432    		 2 C28 H29 N7 O2 InChI=1S/C28H29N7O2/c1-35
    (2)17-5-9-26(36)31-22-12-
    10-20(11-13-22)27(37)32-2
    3-7-3-8-24(18-23)33-28-30
    -16-14-25(34-28)21-6-4-15
    -29-19-21/h3-4,6-8,10-16,
    18-19H,5,9,17H2,1-2H3,(H,
    31,36)(H,32,37)(H,30,33,3
    4);
    UHHXMHJPSLUZFX-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)
    Nc3nccc(n3)c4cccnc4; CN(C)CCCC(=O)Nc1ccc
    (cc1)C(=O)Nc2cccc(Nc3nccc(n3)c4cccnc4)c2
    ; O=C(Nc1ccc(cc1)C(=O)Nc4cc(Nc2nc(ccn2)c
    3cccnc3)ccc4)CCCN(C)C    		 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
    21332
    CQR
    DB03998    		 0 C13 H13 N3 O4 InChI=1/C13H13N3O4/c14-6-
    11-15-10(13(20)16(11)7-12
    (18)19)5-8-1-3-9(17)4-2-8
    /h1-5,17H,6-7,14H2,(H,18,
    19)/b10-5-/f/h18H;
    IZZXWFHPOZIXIE-IOJAFEJWDP    		 c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O;
    c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)
    O; O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc
    2; NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=
    O; NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (GLY-TYR-GLY)
    21333
    CQS
    CHEMBL4174004    		 2 C15 H17 N7 O3 S InChI=1S/C15H17N7O3S/c16-
    14-13-15(20-8-19-14)22(9-
    21-13)7-12(23)18-6-5-10-1
    -3-11(4-2-10)26(17,24)25/
    h1-4,8-9H,5-7H2,(H,18,23)
    (H2,16,19,20)(H2,17,24,25
    );
    PUMWMJFQZZVYPO-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=
    O)N; Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)
    (=O)=O)cnc12; C(NCCc1ccc(cc1)S(N)(=O)=O)
    (Cn3cnc2c3ncnc2N)=O    		 2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
    21334
    CQT    		 1 C14 H19 N7 O2 InChI=1S/C14H19N7O2/c22-1
    4(16-3-1-5-21-6-8-23-9-7-
    21)12-10-11(2-4-15-12)13-
    17-19-20-18-13/h2,4,10H,1
    ,3,5-9H2,(H,16,22)(H,17,1
    8,19,20);
    DTCDEBDILWHQER-UHFFFAOYSA-N    		 O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3; c
    1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3    		 ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    21335
    CQU
    CHEMBL428963
    DB07584
    ZINC000016052801    		 1 C15 H13 N7 InChI=1S/C15H13N7/c1-9-19
    -15(22-21-9)10-4-2-3-5-12
    (10)20-14-11-6-7-16-13(11
    )17-8-18-14/h2-8H,1H3,(H,
    19,21,22)(H2,16,17,18,20);
    OKGCSZUKOGMZAL-UHFFFAOYSA-N    		 n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4; Cc
    1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34; Cc
    1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3    		 N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    21336
    CQV
    CHEMBL24510
    ZINC000001531682    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-2-3
    -4-8-5-6-9(10(12)13)11-7-
    8/h5-7H,2-4H2,1H3,(H,12,1
    3);
    DGMPVYSXXIOGJY-UHFFFAOYSA-N    		 CCCCc1ccc(nc1)C(O)=O; CCCCc1ccc(nc1)C(=O
    )O; C(c1ncc(CCCC)cc1)(O)=O    		 5-butylpyridine-2-carboxylic acid
    21337
    CQW
    CHEMBL259833
    DB07585
    ZINC000016052800    		 1 C12 H11 Cl N6 InChI=1S/C12H11ClN6/c13-7
    -3-14-11-10(7)12(18-6-17-
    11)19-2-1-8-9(4-19)16-5-1
    5-8/h3,5-6H,1-2,4H2,(H,15
    ,16)(H,14,17,18);
    YFFJXGRXFASBDL-UHFFFAOYSA-N    		 c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl
    ; c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)
    C3)Cl; Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4; C
    lc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12    		 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
    21338
    CQX    		 24 C18 H36 O7 InChI=1S/C18H36O7/c1-2-3-
    4-5-6-7-8-9-10-23-11-12-2
    4-18-17(22)16(21)15(20)14
    (13-19)25-18/h14-22H,2-13
    H2,1H3/t14-,15-,16+,17+,1
    8+/m1/s1;
    VOSUWWUWOMLIMI-ZBRFXRBCSA-N    		 CCCCCCCCCCOCCO[C@@H]1[C@H]([C@H]([C@@H](
    [C@H](O1)CO)O)O)O; CCCCCCCCCCOCCO[CH]1O[
    CH](CO)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCO
    CCOC1C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCOCCO
    [C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1
    O    		 (2S,3S,4S,5S,6R)-2-(2-decoxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol;
    3-Oxatridecyl-alpha-D-mannopyranoside
    21339
    CQY    		 4 C21 H26 N4 O4 S InChI=1S/C21H26N4O4S/c1-2
    -29-19-7-14-30-20(19)21(2
    6)24-12-10-22(11-13-24)16
    -5-6-17(25(27)28)18(15-16
    )23-8-3-4-9-23/h5-7,14-15
    H,2-4,8-13H2,1H3;
    LAYJOGOQGVGOCO-UHFFFAOYSA-N    		 CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CC
    CC4)[N+]([O-])=O; CCOc1c(scc1)C(N2CCN(CC
    2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O; CC
    Oc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC
    4)[N+](=O)[O-]    		 (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
    21340
    CQZ
    CHEMBL5618110
    ZINC000042783956    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c12-5-
    1-3-10-8-6-7(9(13)14)2-4-
    11-8/h2,4,6,12H,1,3,5H2,(
    H,10,11)(H,13,14);
    FWYOTGNTHMHGFK-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)O)NCCCO; OCCCNc1cc(ccn1)C(
    O)=O    		 2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
    21341
    CR
    DB14525    		 5 Cr InChI=1S/Cr/q+3;
    BFGKITSFLPAWGI-UHFFFAOYSA-N    		 [Cr+3] CHROMIUM ION
    21342
    CR0    		 0 C12 H21 N3 O5 InChI=1S/C12H21N3O5/c1-6(
    2)4-8-11(19)15(5-9(17)18)
    12(20,14-8)10(13)7(3)16/h
    6-7,10,16,20H,4-5,13H2,1-
    3H3,(H,17,18)/t7-,10+,12-
    /m1/s1;
    FVQZBMYUTGAMMN-INNHCVQGSA-N    		 O=CCN1C(=O)C(=NC1(O)C(N)C(O)C)CC(C)C; CC
    (C)CC1=N[C](O)([CH](N)[CH](C)O)N(CC(O)=O
    )C1=O; C[C@H]([C@@H]([C@]1(N=C(C(=O)N1CC
    (=O)O)CC(C)C)O)N)O; CC(C)CC1=NC(N(C1=O)C
    C(=O)O)(C(C(C)O)N)O; CC(C)CC1=N[C@](O)([
    C@@H](N)[C@@H](C)O)N(CC(O)=O)C1=O    		 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE;
    1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)-4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE;
    CHROMOPHORE (THR-LEU-GLY)
    21343
    CR1
    CHEMBL134529
    DB03657
    ZINC000004134468    		 1 C8 H15 N O7 InChI=1S/C8H15NO7/c1-15-8
    (14)9-7-6(13)5(12)4(11)3(
    2-10)16-7/h3-7,10-13H,2H2
    ,1H3,(H,9,14)/t3-,4-,5+,6
    -,7-/m1/s1;
    IZZJOGWXTFEDLL-XUUWZHRGSA-N    		 COC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O; COC(=O)N[C@@H]1O[C@H](C
    O)[C@@H](O)[C@H](O)[C@H]1O; O=C(OC)NC1OC
    (C(O)C(O)C1O)CO; COC(=O)NC1C(C(C(C(O1)CO
    )O)O)O    		 N-(methoxycarbonyl)-beta-D-glucopyranosylamine;
    1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE;
    N-(methoxycarbonyl)-beta-D-glucosylamine;
    N-(methoxycarbonyl)-D-glucosylamine;
    N-(methoxycarbonyl)-glucosylamine
    21344
    CR2
    DB03998
    ZINC000058632170    		 1 C13 H13 N3 O4 InChI=1S/C13H13N3O4/c14-6
    -11-15-10(13(20)16(11)7-1
    2(18)19)5-8-1-3-9(17)4-2-
    8/h1-5,17H,6-7,14H2,(H,18
    ,19)/b10-5-;
    IZZXWFHPOZIXIE-YHYXMXQVSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)CN)CC(=O)O)O;
    c1cc(ccc1\C=C/2\C(=O)N(C(=N2)CN)CC(=O)O)
    O; O=C1C(\N=C(N1CC(=O)O)CN)=C\c2ccc(O)cc
    2; NCC1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=
    O; NCC1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O    		 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (GLY-TYR-GLY)
    21345
    CR3
    CHEMBL64579
    DB03173
    ZINC000033360147    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c21-2
    0(22)12-8-9-16-13(10-12)1
    1-17(23-16)15-6-3-7-18(19
    (15)24)25-14-4-1-2-5-14/h
    3,6-11,14,23-24H,1-2,4-5H
    2,(H3,21,22);
    CFSQPEBVGUSQII-UHFFFAOYSA-N    		 [O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(
    =[NH2+])N; NC(=[NH2+])c1ccc2[nH]c(cc2c1)
    c3cccc(OC4CCCC4)c3[O-]; c1cc(c(c(c1)OC2C
    CCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N    		 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
    CRA_10433
    21346
    CR4
    CHEMBL433501
    DB03643
    ZINC000006040624    		 2 C14 H12 N4 O InChI=1S/C14H12N4O/c15-13
    (16)8-5-6-10-11(7-8)18-14
    (17-10)9-3-1-2-4-12(9)19/
    h1-7,19H,(H3,15,16)(H,17,
    18);
    URJKRCBBKTXOHS-UHFFFAOYSA-N    		 [O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N;
    c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])
    N)[O-]; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3c
    cccc3[O-]    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE;
    CRA_1144
    21347
    CR5
    DB01797
    ZINC000012501100    		 0 C6 H10 N3 O5 InChI=1S/C6H9N3O5/c7-2-6(
    14)8-4(12)5(13)9(6)1-3(10
    )11/h14H,1-2,7H2,(H2,8,10
    ,11,12)/p+1/t6-/m1/s1;
    IMYOMVNQPPPJHU-ZCFIWIBFSA-O    		 O=C1C(O)=[N+](CC(=O)O)C(O)(N1)CN; NC[C]1
    (O)NC(=O)C(=[N+]1CC(O)=O)O; C(C(=O)O)[N+
    ]1=C(C(=O)NC1(CN)O)O; C(C(=O)O)[N+]1=C(C
    (=O)N[C@@]1(CN)O)O; NC[C@@]1(O)NC(=O)C(=
    [N+]1CC(O)=O)O    		 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)-2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
    21348
    CR6
    CHEMBL592878
    DB04544
    ZINC000005884195    		 2 C9 H16 N2 O7 InChI=1S/C9H16N2O7/c1-3(1
    3)11-9(8(10)17)7(16)6(15)
    5(14)4(2-12)18-9/h4-7,12,
    14-16H,2H2,1H3,(H2,10,17)
    (H,11,13)/t4-,5-,6+,7-,9+
    /m1/s1;
    BUPVODXECQDZQR-YCOWOFQRSA-N    		 CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N; CC
    (=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)
    C(N)=O; CC(=O)N[C@@]1(O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]1O)C(N)=O; CC(=O)N[C@]1([C
    @@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O
    )N; O=C(NC1(OC(CO)C(O)C(O)C1O)C(=O)N)C    		 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE
    21349
    CR7
    DB04666
    ZINC000058632177    		 0 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c18-8
    -2-1-3-13(19)16-20-14(17(
    25)21(16)10-15(23)24)9-11
    -4-6-12(22)7-5-11/h4-7,9,
    13,22H,1-3,8,10,18-19H2,(
    H,23,24)/b14-9-/t13-/m0/s
    1;
    WMFQEYFPYHFWRF-GFAPJHNFSA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)CCCCN)=C\c2ccc(
    O)cc2; c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCCCN
    )N)CC(=O)O)O; NCCCC[CH](N)C1=NC(=Cc2ccc(
    O)cc2)C(=O)N1CC(O)=O; NCCCC[C@H](N)C1=N\
    C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O; c1cc(cc
    c1\C=C/2\C(=O)N(C(=N2)[C@H](CCCCN)N)CC(=
    O)O)O    		 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (LYS-TYR-GLY)
    21350
    CR8
    DB04667    		 0 C17 H16 N5 O4 InChI=1S/C17H17N5O4/c18-1
    3(6-11-7-19-9-20-11)16-21
    -14(17(26)22(16)8-15(24)2
    5)5-10-1-3-12(23)4-2-10/h
    1-5,7,9,13,26H,6,8,18H2,(
    H,19,20)(H,24,25)/p-1/t13
    -/m0/s1;
    XQYFXZGKDDMSCJ-ZDUSSCGKSA-M    		 c1c([nH]cn1)CC(c2nc(c(n2CC(=O)O)[O-])C=C
    3C=CC(=O)C=C3)N; N[CH](Cc1[nH]cnc1)c2nc(
    C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O; c1c([
    nH]cn1)C[C@@H](c2nc(c(n2CC(=O)O)[O-])C=C
    3C=CC(=O)C=C3)N; O=C1C=C/C(C=C1)=C\c2nc(
    n(c2[O-])CC(=O)O)C(N)Cc3cncn3; N[C@@H](C
    c1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])
    n2CC(O)=O    		 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE;
    CHROMOPHORE (HIS-TYR-GLY)
    21351
    CR9
    CHEMBL62807
    DB03555
    ZINC000005890661    		 5 C21 H23 F N4 O2 InChI=1S/C21H23FN4O2/c1-1
    1-5-2-3-7-17(11)28-18-8-4
    -6-12(19(18)27)21-25-15-9
    -13(20(23)24)14(22)10-16(
    15)26-21/h4,6,8-11,17,27H
    ,2-3,5,7H2,1H3,(H3,23,24)
    (H,25,26)/t11-,17-/m0/s1;
    CMCDWLMEDRBWIR-GTNSWQLSSA-N    		 [O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n
    3)\C(=[NH2+])N; CC1CCCCC1Oc2cccc(c2[O-])
    c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F; C[CH]1
    CCCC[CH]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(c
    c4n3)C(N)=[NH2+]; C[C@H]1CCCC[C@@H]1Oc2c
    ccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])
    N)F; C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3
    [nH]c4cc(F)c(cc4n3)C(N)=[NH2+]    		 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE;
    CRA_11092
    21352
    CRA
    CHEMBL133097
    DB04013
    ZINC000004134471    		 2 C9 H16 N2 O8 InChI=1S/C9H16N2O8/c1-18-
    8(17)11-9(7(10)16)6(15)5(
    14)4(13)3(2-12)19-9/h3-6,
    12-15H,2H2,1H3,(H2,10,16)
    (H,11,17)/t3-,4-,5+,6-,9+
    /m1/s1;
    ZQTAMPRAONLFQI-FMTWGGRWSA-N    		 COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](
    O1)CO)O)O)O)C(=O)N; COC(=O)N[C]1(O[CH](C
    O)[CH](O)[CH](O)[CH]1O)C(N)=O; COC(=O)NC
    1(C(C(C(C(O1)CO)O)O)O)C(=O)N; COC(=O)N[C
    @@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)
    C(N)=O; O=C(OC)NC1(OC(CO)C(O)C(O)C1O)C(=
    O)N    		 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE
    21353
    CRB
    DB02592    		 18 C8 H15 O8 P InChI=1S/C8H15O8P/c9-5-2-
    8(13,7(11)12)1-4(6(5)10)3
    -17(14,15)16/h4-6,9-10,13
    H,1-3H2,(H,11,12)(H2,14,1
    5,16)/t4-,5-,6-,8+/m1/s1;
    BKLICLLAHMTUPK-UNGCPHIMSA-N    		 C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O; C1[
    C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)
    CP(=O)(O)O; O=C(O)C1(O)CC(O)C(O)C(CP(=O)
    (O)O)C1; O[CH]1C[C](O)(C[CH](C[P](O)(O)=
    O)[CH]1O)C(O)=O; O[C@@H]1C[C@@](O)(C[C@H
    ](C[P](O)(O)=O)[C@H]1O)C(O)=O    		 [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
    CARBAPHOSPHONATE
    21354
    CRC
    CHEMBL107498
    DB03600    		 0 C10 H20 O2 InChI=1/C10H20O2/c1-2-3-4
    -5-6-7-8-9-10(11)12/h2-9H
    2,1H3,(H,11,12)/f/h11H;
    GHVNFZFCNZKVNT-WXRBYKJCCC    		 CCCCCCCCCC(O)=O; CCCCCCCCCC(=O)O; O=C(O)
    CCCCCCCCC    		 CAPRIC ACID
    21355
    CRD
    CHEMBL1086445
    DB04381
    ZINC000001686876    		 11 C4 H6 O InChI=1S/C4H6O/c1-2-3-4-5
    /h2-4H,1H3/b3-2+;
    MLUCVPSAIODCQM-NSCUHMNNSA-N    		 C\C=C\C=O; O=C/C=C/C; CC=CC=O (2E)-BUT-2-ENAL;
    CROTONALDEHYDE
    21356
    CRE
    ZINC000263621225    		 1 C15 H24 InChI=1S/C15H24/c1-12(2)1
    5-10-8-13(3)6-5-7-14(4)9-
    11-15/h6,9,15H,1,5,7-8,10
    -11H2,2-4H3/t15-/m1/s1;
    XMRKUJJDDKYUHV-OAHLLOKOSA-N    		 CC1=CCCC(=CCC(CC1)C(=C)C)C; C1(=CCCC(=CC
    C(\C(=C)C)CC1)C)C; CC(=C)[CH]1CCC(=CCCC(
    =CC1)C)C; CC(=C)[C@@H]1CC\C(=C/CC\C(=C\C
    1)C)C; CC1=CCCC(=CC[C@@H](CC1)C(=C)C)C    		 GERMACRENE A;
    8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
    21357
    CRF
    DB03914
    ZINC000058649799    		 0 C17 H18 N4 O4 InChI=1S/C17H18N4O4/c1-9(
    22)15(18)16-20-13(17(25)2
    1(16)8-14(23)24)6-10-7-19
    -12-5-3-2-4-11(10)12/h2-7
    ,9,15,19,22H,8,18H2,1H3,(
    H,23,24)/b13-6-/t9-,15+/m
    1/s1;
    COQNVMWLDCUFMG-HNGJRXCUSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)
    C(=O)N1CC(O)=O; C[C@@H](O)[C@H](N)C1=N\C
    (=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O; C[C
    @H]([C@@H](C1=NC(=Cc2c[nH]c3c2cccc3)C(=O
    )N1CC(=O)O)N)O; CC(C(C1=NC(=Cc2c[nH]c3c2
    cccc3)C(=O)N1CC(=O)O)N)O    		 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
    21358
    CRG
    ZINC000035263957    		 0 C12 H15 N5 O4 InChI=1S/C12H15N5O4/c1-6(
    18)10(13)11-16-8(2-7-3-14
    -5-15-7)12(21)17(11)4-9(1
    9)20/h2-3,5-6,10,18H,4,13
    H2,1H3,(H,14,15)(H,19,20)
    /b8-2-/t6-,10+/m1/s1;
    DNKOENNEBPQUKF-GGQHHNJVSA-N    		 O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ncnc
    2; CC(C(C1=NC(=Cc2c[nH]cn2)C(=O)N1CC(=O)
    O)N)O; C[C@H]([C@@H](C1=N/C(=C\c2c[nH]cn
    2)/C(=O)N1CC(=O)O)N)O; C[C@@H](O)[C@H](N
    )C1=N\C(=C/c2c[nH]cn2)C(=O)N1CC(O)=O; C[
    CH](O)[CH](N)C1=NC(=Cc2c[nH]cn2)C(=O)N1C
    C(O)=O    		 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
    21359
    CRH
    ZINC000031262526    		 0 C21 H24 O7 InChI=1S/C21H24O7/c1-9-4-
    5-11-6-12-7-13(21(28-3)20
    (27)18(25)10(2)22)8-14(23
    )15(12)19(26)16(11)17(9)2
    4/h4-6,10,13,18,21-22,24-
    26H,7-8H2,1-3H3/t10-,13-,
    18+,21+/m1/s1;
    XBKVKSRQTHGEJA-FAGSEQTRSA-N    		 Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)
    C(C(C)O)O)OC; Cc1ccc2cc3c(c(c2c1O)O)C(=O
    )C[C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O
    )O)OC; CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)
    c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@@H](C)O;
    O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(
    O)c1c2O)C)C3; CO[CH]([CH]1CC(=O)c2c(O)c3
    c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O    		 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
    21360
    CRI
    DB07586
    ZINC000016051592    		 4 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-15
    -4-6-17(7-5-15)22(28)25-2
    1-13-19(12-20(14-21)24(30
    )27(2)3)16-8-10-18(11-9-1
    6)23(29)26-31/h4-14,31H,1
    -3H3,(H,25,28)(H,26,29);
    DOPFUKKMSDUVTQ-UHFFFAOYSA-N    		 O=C(c1ccc(cc1)C)Nc3cc(C(=O)N(C)C)cc(c2cc
    c(C(=O)NO)cc2)c3; Cc1ccc(cc1)C(=O)Nc2cc(
    cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO; CN(C
    )C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc
    (cc3)C(=O)NO    		 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
    21361
    CRJ
    DB07587
    ZINC000036470913    		 2 C20 H22 F4 N4 O4 S InChI=1S/C20H22F4N4O4S/c2
    1-13-3-1-12(2-4-13)17(20(
    22,23)24)27-15(18(30)28-1
    9(11-25)7-8-19)10-33(31,3
    2)9-14-5-6-16(29)26-14/h1
    -4,14-15,17,27H,5-10H2,(H
    ,26,29)(H,28,30)/t14-,15-
    ,17-/m0/s1;
    JLPXDVXMMYRTKN-ZOBUZTSGSA-N    		 c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(
    =O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F;
    c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC
    (=O)N2)C(=O)NC3(CC3)C#N)F; O=C3NC(CS(=O)
    (=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C
    (F)(F)F)CC3; Fc1ccc(cc1)[CH](N[CH](C[S](
    =O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)
    C(F)(F)F; Fc1ccc(cc1)[C@H](N[C@@H](C[S](
    =O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#
    N)C(F)(F)F    		 N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETH YL]-L-ALANINAMIDE;
    N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINO]-PROPIONAMIDE
    21362
    CRK    		 0 C16 H15 N2 O5 S InChI=1S/C16H16N2O5S/c1-2
    4-7-6-13(20)15-17-12(16(2
    3)18(15)9-14(21)22)8-10-2
    -4-11(19)5-3-10/h2-5,8,19
    H,6-7,9H2,1H3,(H,21,22)/p
    -1/b12-8+;
    RFUOIMPCLYYIPW-XYOKQWHBSA-M    		 CSCCC(=O)C1=NC(=Cc2ccc([O-])cc2)C(=O)N1C
    C(O)=O; O=C(C1=N/C(C(=O)N1CC=O)=C/c2ccc(
    [O-])cc2)CCSC; CSCCC(=O)C1=NC(=Cc2ccc(cc
    2)[O-])C(=O)N1CC(=O)O; CSCCC(=O)C1=N/C(=
    C/c2ccc(cc2)[O-])/C(=O)N1CC(=O)O; CSCCC(
    =O)C1=NC(=C/c2ccc([O-])cc2)/C(=O)N1CC(O)
    =O    		 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOETHYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOLATE
    21363
    CRL
    ZINC000196111603    		 2 C17 H30 N4 O5 S Si InChI=1S/C17H30N4O5SSi/c1
    -28(2,3)12-14(19-16(23)21
    -6-8-26-9-7-21)15(22)20-1
    7(13-18)4-10-27(24,25)11-
    5-17/h14H,4-12H2,1-3H3,(H
    ,19,23)(H,20,22)/t14-/m0/
    s1;
    VASVHRZIUGJLOH-AWEZNQCLSA-N    		 C[Si](C)(C)C[CH](NC(=O)N1CCOCC1)C(=O)NC2
    (CC[S](=O)(=O)CC2)C#N; C[Si](C)(C)C[C@@H
    ](C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2CC
    OCC2; C[Si](C)(C)C[C@H](NC(=O)N1CCOCC1)C
    (=O)NC2(CC[S](=O)(=O)CC2)C#N; C[Si](C)(C
    )CC(C(=O)NC1(CCS(=O)(=O)CC1)C#N)NC(=O)N2
    CCOCC2; O=S2(=O)CCC(C#N)(NC(=O)C(NC(=O)N
    1CCOCC1)C[Si](C)(C)C)CC2    		 N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPHOLINE-4-CARBOXAMIDE
    21364
    CRM
    DB03883
    ZINC000012504250    		 22 C14 H18 N4 O9 InChI=1S/C14H18N4O9/c19-4
    -7(21)10(24)6(20)3-18-11-
    9(12(25)17-14(27)16-11)15
    -5(13(18)26)1-2-8(22)23/h
    6-7,10,19-21,24H,1-4H2,(H
    ,22,23)(H2,16,17,25,27)/t
    6-,7+,10-/m0/s1;
    PTYCEIBBGGLADD-PJKMHFRUSA-N    		 OC[CH](O)[CH](O)[CH](O)CN1C(=O)C(=NC2=C1
    NC(=O)NC2=O)CCC(O)=O; C(CC(=O)O)C1=NC2=C
    (NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O; C(C
    C(=O)O)C1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@
    H]([C@@H]([C@@H](CO)O)O)O; OC[C@@H](O)[C
    @@H](O)[C@@H](O)CN1C(=O)C(=NC2=C1NC(=O)N
    C2=O)CCC(O)=O; O=C1NC(=O)NC=2N(C(=O)C(=N
    C1=2)CCC(=O)O)CC(O)C(O)C(O)CO    		 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID;
    CARBOXYETHYLLUMAZINE
    21365
    CRN
    CHEMBL283800
    DB00148
    ZINC000003861770    		 37 C4 H9 N3 O2 InChI=1S/C4H9N3O2/c1-7(4(
    5)6)2-3(8)9/h2H2,1H3,(H3,
    5,6)(H,8,9);
    CVSVTCORWBXHQV-UHFFFAOYSA-N    		 CN(CC(O)=O)C(N)=N; CN(CC(=O)O)C(=N)N; O=
    C(O)CN(C(=[N@H])N)C    		 N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE;
    CREATINE
    21366
    CRO
    DB04567
    ZINC000058631965    		 0 C15 H17 N3 O5 InChI=1S/C15H17N3O5/c1-8(
    19)13(16)14-17-11(15(23)1
    8(14)7-12(21)22)6-9-2-4-1
    0(20)5-3-9/h2-6,8,13,19-2
    0H,7,16H2,1H3,(H,21,22)/b
    11-6-/t8-,13+/m1/s1;
    UZCDFHUXSDKGEZ-NGDPAIJVSA-N    		 C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)
    C(=O)N1CC(O)=O; CC(C(C1=NC(=Cc2ccc(cc2)O
    )C(=O)N1CC(=O)O)N)O; C[C@H]([C@@H](C1=N/
    C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O; C[
    CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1
    CC(O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)
    =C\c2ccc(O)cc2    		 {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    21367
    CRP
    CHEMBL147792
    DB02946
    ZINC000006424732    		 4 C15 H18 Cl3 N O InChI=1S/C15H18Cl3NO/c1-4
    -14(10(3)15(14,17)18)13(2
    0)19-9(2)11-5-7-12(16)8-6
    -11/h5-10H,4H2,1-3H3,(H,1
    9,20)/t9-,10-,14+/m1/s1;
    RXDMAYSSBPYBFW-RULNRJAQSA-N    		 CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)
    c2ccc(Cl)cc2; CC[C]1([CH](C)C1(Cl)Cl)C(=
    O)N[CH](C)c2ccc(Cl)cc2; CC[C@]1([C@H](C1
    (Cl)Cl)C)C(=O)N[C@H](C)c2ccc(cc2)Cl; CCC
    1(C(C1(Cl)Cl)C)C(=O)NC(C)c2ccc(cc2)Cl; O
    =C(NC(c1ccc(Cl)cc1)C)C2(CC)C(C)C2(Cl)Cl    		 ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE;
    CARPROPAMID
    21368
    CRQ    		 2 C16 H16 N4 O5 InChI=1S/C16H16N4O5/c17-1
    1(5-6-13(18)22)15-19-12(1
    6(25)20(15)8-14(23)24)7-9
    -1-3-10(21)4-2-9/h1-4,7,1
    7,21H,5-6,8H2,(H2,18,22)(
    H,23,24)/b12-7-,17-11+;
    AKDAWRYTXGWULZ-KAOAWJDNSA-N    		 NC(=O)CCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)
    N1CC(O)=O; c1cc(ccc1/C=C\2/C(=O)N(C(=N2)
    C(=N)CCC(=O)N)CC(=O)O)O; NC(=O)CCC(=N)C1
    =NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; c1cc(c
    cc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)
    O)O; O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=
    O)O)=C\c2ccc(O)cc2    		 [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID;
    CHROMOPHORE (GLN-TYR-GLY)
    21369
    CRR
    CHEMBL491841
    DB07588    		 3 C22 H15 N3 O4 InChI=1S/C22H15N3O4/c26-2
    1(27)19-17(13-9-23-15-7-3
    -1-5-11(13)15)18(20(25-19
    )22(28)29)14-10-24-16-8-4
    -2-6-12(14)16/h1-10,23-25
    H,(H,26,27)(H,28,29);
    FZDVNXHYGMEEDT-UHFFFAOYSA-N    		 O=C(O)c5c(c2c1ccccc1nc2)c(c4c3ccccc3nc4)
    c(C(=O)O)n5; OC(=O)c1[nH]c(C(O)=O)c(c2c[
    nH]c3ccccc23)c1c4c[nH]c5ccccc45; c1ccc2c
    (c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c
    4c[nH]c5c4cccc5    		 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID;
    CHROMOPYRROLIC ACID
    21370
    CRS
    CHEMBL298312
    DB01776
    ZINC000000897141    		 14 C7 H8 O InChI=1S/C7H8O/c1-6-3-2-4
    -7(8)5-6/h2-5,8H,1H3;
    RLSSMJSEOOYNOY-UHFFFAOYSA-N    		 Oc1cc(ccc1)C; Cc1cccc(c1)O; Cc1cccc(O)c1 M-CRESOL
    21371
    CRT
    ZINC000064426309    		 1496 C42 H60 O2 InChI=1S/C42H60O2/c1-35(2
    3-15-25-37(3)27-17-29-39(
    5)31-19-33-41(7,8)43-11)2
    1-13-14-22-36(2)24-16-26-
    38(4)28-18-30-40(6)32-20-
    34-42(9,10)44-12/h13-32H,
    33-34H2,1-12H3/b14-13-,23
    -15+,24-16+,27-17+,28-18+
    ,31-19+,32-20+,35-21+,36-
    22+,37-25+,38-26+,39-29+,
    40-30+;
    VAZQBTJCYODOSV-RISZBRKMSA-N    		 O(C)C(C)(C)C/C=C/C(=C/C=C/C(=C/C=C/C(=C/
    C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(OC)(C)
    C)C)C)C)C)C)C; CC(=CC=CC(=CC=CC(=CC=CC=C
    (C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C
    =CCC(C)(C)OC; C/C(=C\C=C\C(=C\C=C\C(=C\C
    =C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C
    C(C)(C)OC)\C)\C)/C=CCC(C)(C)OC; COC(C)(C
    )C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/
    C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C
    )OC; COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)
    =CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)
    OC    		 SPIRILLOXANTHIN;
    RHODOVIOLASCIN
    21372
    CRU
    DB04668    		 2 C16 H15 N3 O6 InChI=1S/C16H15N3O6/c17-1
    1(5-6-13(21)22)15-18-12(1
    6(25)19(15)8-14(23)24)7-9
    -1-3-10(20)4-2-9/h1-4,7,1
    7,20H,5-6,8H2,(H,21,22)(H
    ,23,24)/b12-7+,17-11-;
    HQWMTGYOYORUQE-ZLCHUIHLSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)
    CC(=O)O)O; [H]/N=C(/CCC(=O)O)\C1=N/C(=C/
    c2ccc(cc2)O)/C(=O)N1CC(=O)O; OC(=O)CCC(=
    N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; OC
    (=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1
    CC(O)=O; O=C1C(\N=C(C(=[N@H])CCC(=O)O)N1
    CC(=O)O)=C/c2ccc(O)cc2    		 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID;
    CHROMOPHORE (GLU-TYR-GLY)
    21373
    CRV
    DB07589
    ZINC000016052050    		 2 C22 H26 F3 N3 O4 S InChI=1S/C22H26F3N3O4S/c2
    3-22(24,25)19(16-6-8-17(2
    9)9-7-16)27-18(20(30)28-2
    1(14-26)10-11-21)13-33(31
    ,32)12-15-4-2-1-3-5-15/h1
    -9,18-19,27,29H,10-14,26H
    2,(H,28,30)/t18-,19-/m0/s
    1;
    DWWVPKCSDHDILN-OALUTQOASA-N    		 NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc
    2)N[CH](c3ccc(O)cc3)C(F)(F)F; c1ccc(cc1)
    CS(=O)(=O)C[C@@H](C(=O)NC2(CC2)CN)N[C@@H
    ](c3ccc(cc3)O)C(F)(F)F; O=C(NC1(CN)CC1)C
    (NC(c2ccc(O)cc2)C(F)(F)F)CS(=O)(=O)Cc3cc
    ccc3; NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)C
    c2ccccc2)N[C@@H](c3ccc(O)cc3)C(F)(F)F; c
    1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)CN)NC
    (c3ccc(cc3)O)C(F)(F)F    		 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE
    21374
    CRW    		 0 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-4(9
    )7-10-5(2)8(14)11(7)3-6(1
    2)13/h4H,2-3,9H2,1H3,(H,1
    2,13)/t4-/m0/s1;
    OVDQQXSNYCENRU-BYPYZUCNSA-N    		 C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N; C[C@H
    ](N)C1=NC(=C)C(=O)N1CC(O)=O; CC(C1=NC(=C
    )C(=O)N1CC(=O)O)N; C[CH](N)C1=NC(=C)C(=O
    )N1CC(O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=
    C    		 [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (ALA-SER-GLY)
    21375
    CRX
    ZINC000103537280    		 0 C8 H13 N3 O4 InChI=1S/C8H13N3O4/c1-4-7
    (14)11(3-6(12)13)8(15,10-
    4)5(2)9/h5,10,15H,1,3,9H2
    ,2H3,(H,12,13)/t5-,8+/m0/
    s1;
    KGHMLYAJQPCDLM-YLWLKBPMSA-N    		 O=C(O)CN1C(=O)/C(NC1(O)C(N)C)=C; C[C@H](
    N)[C@@]1(O)NC(=C)C(=O)N1CC(O)=O; C[C@@H]
    ([C@]1(NC(=C)C(=O)N1CC(=O)O)O)N; C[CH](N
    )[C]1(O)NC(=C)C(=O)N1CC(O)=O; CC(C1(NC(=
    C)C(=O)N1CC(=O)O)O)N    		 [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID;
    CHROMOPHORE (ALA-SER-GLY)
    21376
    CRY
    CHEMBL692
    DB09462    		 0 C3 H8 O3 InChI=1/C3H8O3/c4-1-3(6)2
    -5/h3-6H,1-2H2;
    PEDCQBHIVMGVHV-UHFFFAOYAF    		 C(C(CO)O)O; OCC(O)CO PROPANE-1,2,3-TRIOL;
    GLYCEROL
    21377
    CRZ
    CHEMBL185595
    DB03851    		 1 C16 H15 N O2 InChI=1S/C16H15NO2/c18-16
    (19)10-5-11-17-14-8-3-1-6
    -12(14)13-7-2-4-9-15(13)1
    7/h1-4,6-9H,5,10-11H2,(H,
    18,19);
    HQAKVYGASUTQHH-UHFFFAOYSA-N    		 O=C(O)CCCn3c1ccccc1c2c3cccc2; OC(=O)CCCn
    1c2ccccc2c3ccccc13; c1ccc2c(c1)c3ccccc3n
    2CCCC(=O)O    		 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID;
    CARBAZOLE BUTANOIC ACID
    21378
    CS    		 20 Cs InChI=1S/Cs/q+1;
    NCMHKCKGHRPLCM-UHFFFAOYSA-N    		 [Cs+] CESIUM ION
    21379
    CS0
    DB02413    		 0 C5 H11 N O3 S InChI=1/C5H11NO3S/c6-4(5(
    8)9)3-10-2-1-7/h4,7H,1-3,
    6H2,(H,8,9)/t4-/m0/s1/f/h
    8H;
    MWFRVMDVLYIXJF-PLBDYLFSDT    		 C(CSC[C@@H](C(=O)O)N)O; N[CH](CSCCO)C(O)
    =O; N[C@@H](CSCCO)C(O)=O; O=C(O)C(N)CSCC
    O; C(CSCC(C(=O)O)N)O    		 S-(2-HYDROXYETHYL)-L-CYSTEINE
    21380
    CS1
    ZINC000058632180    		 0 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c10-
    6-3-1-2-4-8(6)15-14-5-7(1
    1)9(12)13/h1-4,7H,5,10-11
    H2,(H,12,13)/t7-/m0/s1;
    ZHCKRZMSUKPEHB-ZETCQYMHSA-N    		 c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N; N[C@@H]
    (CSSc1ccccc1N)C(O)=O; N[CH](CSSc1ccccc1N
    )C(O)=O; c1ccc(c(c1)N)SSCC(C(=O)O)N; O=C
    (O)C(N)CSSc1ccccc1N    		 S-(2-ANILINYL-SULFANYL)-CYSTEINE;
    3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
    21381
    CS2
    ZINC000002040884    		 26 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3-,4+,5+/m1/s1;
    RGHNJXZEOKUKBD-MBMOQRBOSA-N    		 C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[CH](O)[CH
    ](O)[CH](O)[CH](O)C(O)=O; C([C@H]([C@H](
    [C@@H]([C@@H](C(=O)O)O)O)O)O)O; O=C(O)C(
    O)C(O)C(O)C(O)CO; OC[C@@H](O)[C@@H](O)[C
    @H](O)[C@H](O)C(O)=O    		 D-MANNONIC ACID;
    D-MANNONATE
    21382
    CS3
    ZINC000058632416    		 0 C10 H13 N O3 S2 InChI=1S/C10H13NO3S2/c11-
    7(10(13)14)6-15-5-3-8(12)
    9-2-1-4-16-9/h1-2,4,7H,3,
    5-6,11H2,(H,13,14)/t7-/m0
    /s1;
    QMUFEUHDBQFJTK-ZETCQYMHSA-N    		 O=C(c1sccc1)CCSCC(C(=O)O)N; N[CH](CSCCC(
    =O)c1sccc1)C(O)=O; c1cc(sc1)C(=O)CCSCC(C
    (=O)O)N; c1cc(sc1)C(=O)CCSC[C@@H](C(=O)O
    )N; N[C@@H](CSCCC(=O)c1sccc1)C(O)=O    		 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE;
    (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPANOIC ACID
    21383
    CS4
    DB07590
    ZINC000053683099    		 0 C12 H13 Cl2 N O3 S InChI=1S/C12H13Cl2NO3S/c1
    3-8-2-1-7(5-9(8)14)11(16)
    3-4-19-6-10(15)12(17)18/h
    1-2,5,10H,3-4,6,15H2,(H,1
    7,18)/t10-/m0/s1;
    WBRMJWLALJKZJY-JTQLQIEISA-N    		 c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl; c1c
    c(c(cc1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl; N
    [CH](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O; C
    lc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl; N[C@@H
    ](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O    		 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE;
    (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID
    21384
    CS5
    CHEMBL221597
    ZINC000003965949    		 4 C33 H41 F2 N3 O4 InChI=1S/C33H41F2N3O4/c1-
    5-10-38(11-6-2)33(41)26-1
    3-22(3)12-25(18-26)32(40)
    37-30(17-24-14-27(34)19-2
    8(35)15-24)31(39)21-36-20
    -23-8-7-9-29(16-23)42-4/h
    7-9,12-16,18-19,30-31,36,
    39H,5-6,10-11,17,20-21H2,
    1-4H3,(H,37,40)/t30-,31+/
    m0/s1;
    JEEOUWBWJFSMIP-IOWSJCHKSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(c
    c(c2)F)F)C(CNCc3cccc(c3)OC)O)C; CCCN(CCC
    )C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc
    (F)c2)[CH](O)CNCc3cccc(OC)c3; O=C(N(CCC)
    CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C
    (O)CNCc3cc(OC)ccc3)C; CCCN(CCC)C(=O)c1cc
    (cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@
    H](CNCc3cccc(c3)OC)O)C; CCCN(CCC)C(=O)c1
    cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)
    [C@H](O)CNCc3cccc(OC)c3    		 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    21385
    CS7
    CHEMBL270359
    ZINC000016052459    		 2 C35 H43 F2 N3 O4 InChI=1S/C35H43F2N3O4/c1-
    4-11-40(12-5-2)35(43)27-1
    4-23(3)13-26(18-27)34(42)
    39-32(17-25-15-28(36)19-2
    9(37)16-25)33(41)31-20-30
    (21-38-31)44-22-24-9-7-6-
    8-10-24/h6-10,13-16,18-19
    ,30-33,38,41H,4-5,11-12,1
    7,20-22H2,1-3H3,(H,39,42)
    /t30-,31-,32+,33-/m1/s1;
    GZHSLBYVXGDJDF-NXVJRICRSA-N    		 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc
    2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CN3)OCc4
    ccccc4; CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)
    N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[
    C@H](CN3)OCc4ccccc4; O=C(N(CCC)CCC)c1cc(
    cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(
    OCc3ccccc3)C4)C; CCCN(CCC)C(=O)c1cc(cc(c
    1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CN3)OCc
    4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(cc(c1)C(
    =O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3
    C[C@H](CN3)OCc4ccccc4)O)C    		 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    21386
    CS8
    DB03415
    ZINC000096068405    		 4 C28 H48 N7 O17 P3 S2 InChI=1S/C28H48N7O17P3S2/
    c1-4-5-6-10-56-13-19(37)5
    7-11-9-30-18(36)7-8-31-26
    (40)23(39)28(2,3)14-49-55
    (46,47)52-54(44,45)48-12-
    17-22(51-53(41,42)43)21(3
    8)27(50-17)35-16-34-20-24
    (29)32-15-33-25(20)35/h15
    -17,21-23,27,38-39H,4-14H
    2,1-3H3,(H,30,36)(H,31,40
    )(H,44,45)(H,46,47)(H2,29
    ,32,33)(H2,41,42,43)/t17-
    ,21-,22-,23+,27-/m1/s1;
    JMFXDZKFFYUOAN-SVHODSNWSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3OP(=O)(O)O)CSCCCCC; CCCCCSCC(=O)SCCNC(=
    O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
    ; CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O; CCCCCSCC(=O)SCCNC(=O)CCNC(=O
    )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CCCCCSCC(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23    		 3-THIAOCTANOYL-COENZYME A
    21387
    CS9
    CHEMBL403727
    ZINC000016052458    		 2 C34 H41 F2 N3 O4 InChI=1S/C34H41F2N3O4/c1-
    4-11-39(12-5-2)34(42)25-1
    4-22(3)13-24(18-25)33(41)
    38-31(17-23-15-26(35)19-2
    7(36)16-23)32(40)30-20-29
    (21-37-30)43-28-9-7-6-8-1
    0-28/h6-10,13-16,18-19,29
    -32,37,40H,4-5,11-12,17,2
    0-21H2,1-3H3,(H,38,41)/t2
    9-,30-,31+,32-/m1/s1;
    YDCNYSQITCUGST-FEFKUCBWSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc
    2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CN3)Oc
    4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(C)cc(c1)
    C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C
    [CH](CN3)Oc4ccccc4; CCCN(CCC)C(=O)c1cc(C
    )cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H
    ](O)[C@H]3C[C@H](CN3)Oc4ccccc4; CCCN(CCC
    )C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F
    )C(C3CC(CN3)Oc4ccccc4)O)C; O=C(N(CCC)CCC
    )c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(
    O)C4NCC(Oc3ccccc3)C4    		 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    21388
    CSA
    DB03858
    ZINC000006761318    		 0 C6 H11 N O3 S InChI=1S/C6H11NO3S/c1-4(8
    )2-11-3-5(7)6(9)10/h5H,2-
    3,7H2,1H3,(H,9,10)/t5-/m0
    /s1;
    BYMSHHJFWDLNBG-YFKPBYRVSA-N    		 CC(=O)CSC[C@H](N)C(O)=O; CC(=O)CSCC(C(=O
    )O)N; O=C(O)C(N)CSCC(=O)C; CC(=O)CSC[C@@
    H](C(=O)O)N; CC(=O)CSC[CH](N)C(O)=O    		 S-ACETONYLCYSTEINE
    21389
    CSB    		 0 C3 H6 N O2 Pb S InChI=1S/C3H7NO2S.Pb.2H/c
    4-2(1-7)3(5)6;;;/h2,7H,1,
    4H2,(H,5,6);;;/q;+2;;/p-1
    /t2-;;;/m0.../s1;
    KYXRXTHUWWTZJI-SQGDDOFFSA-M    		 C([C@@H](C(=O)O)N)S[Pb+]; N[CH](CS[Pb+])
    C(O)=O; N[C@@H](CS[Pb+])C(O)=O; C(C(C(=O
    )O)N)S[Pb+]    		 CYS BOUND TO LEAD ION
    21390
    CSC    		 26 C16 H22 N3 O8 S InChI=1S/C16H21N3O8S/c1-7
    (20)27-5-8-6-28-14-11(13(
    22)19(14)12(8)16(25)26)18
    -10(21)4-2-3-9(17)15(23)2
    4/h9,11,14H,2-6,17H2,1H3,
    (H,18,21)(H,23,24)(H,25,2
    6)/p+1/t9-,11-,14-/m1/s1;
    HOKIDJSKDBPKTQ-GLXFQSAKSA-O    		 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC
    [C@@H]([NH3+])C(O)=O)C2=O)C(O)=O; CC(=O)
    OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)[NH3
    +])SC1)C(=O)O; CC(=O)OCC1=C(N2[C@@H]([C@
    @H](C2=O)NC(=O)CCC[C@H](C(=O)O)[NH3+])SC
    1)C(=O)O; CC(=O)OCC1=C(N2[CH](SC1)[CH](N
    C(=O)CCC[CH]([NH3+])C(O)=O)C2=O)C(O)=O;
    O=C2N1C(=C(CSC1C2NC(=O)CCCC(C(=O)O)[NH3+
    ])COC(=O)C)C(=O)O    		 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM;
    CEPHALOSPORIN C
    21391
    CSD
    CHEMBL1160508
    DB02153
    ZINC000019419008    		 0 C3 H7 N O4 S InChI=1S/C3H7NO4S/c4-2(3(
    5)6)1-9(7)8/h2H,1,4H2,(H,
    5,6)(H,7,8)/t2-/m0/s1;
    ADVPTQAUNPRNPO-REOHCLBHSA-N    		 O=C(O)C(N)CS(=O)O; N[C@@H](C[S](O)=O)C(O
    )=O; C(C(C(=O)O)N)S(=O)O; N[CH](C[S](O)=
    O)C(O)=O; C([C@@H](C(=O)O)N)[S@@](=O)O    		 3-SULFINOALANINE;
    S-CYSTEINESULFINIC ACID;
    S-SULFINOCYSTEINE
    21392
    CSE
    CHEMBL109962
    DB02345    		 0 C3 H7 N O2 Se InChI=1S/C3H7NO2Se/c4-2(1
    -7)3(5)6/h2,7H,1,4H2,(H,5
    ,6)/t2-/m0/s1;
    ZKZBPNGNEQAJSX-REOHCLBHSA-N    		 O=C(O)C(N)C[SeH]; C(C(C(=O)O)N)[SeH]; C(
    [C@@H](C(=O)O)N)[SeH]; N[C@@H](C[SeH])C(
    O)=O; N[CH](C[SeH])C(O)=O    		 SELENOCYSTEINE
    21393
    CSF
    ZINC000024734081    		 19 C20 H30 F N4 O16 P InChI=1S/C20H30FN4O16P/c1
    -6(27)23-10-13(31)16(21)2
    0(18(33)34,40-15(10)11(29
    )7(28)4-26)41-42(36,37)38
    -5-8-12(30)14(32)17(39-8)
    25-3-2-9(22)24-19(25)35/h
    2-3,7-8,10-17,26,28-32H,4
    -5H2,1H3,(H,23,27)(H,33,3
    4)(H,36,37)(H2,22,24,35)/
    t7-,8-,10-,11-,12-,13-,14
    -,15-,16-,17-,20-/m1/s1;
    HNJLGUNKGJTPBF-JTKQZVQZSA-N    		 CC(=O)N[CH]1[CH](O)[CH](F)[C](O[CH]1[CH]
    (O)[CH](O)CO)(O[P](O)(=O)OC[CH]2O[CH]([C
    H](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O; CC(=
    O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[C@H]
    1[C@H](O)[C@H](O)CO)(O[P@@](O)(=O)OC[C@H
    ]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)
    N)C(O)=O; CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(
    C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3
    =O)N)O)O)F)O; CC(=O)N[C@@H]1[C@H]([C@H](
    C(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[
    P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2
    )N3C=CC(=NC3=O)N)O)O)F)O; FC3C(O)C(NC(=O
    )C)C(OC3(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=
    C1)C(O)C2O)C(=O)O)C(O)C(O)CO    		 CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID;
    CMP-3FNEUAC
    21394
    CSG
    ZINC000058633440    		 1 C9 H17 N4 O13 P3 InChI=1S/C9H17N4O13P3/c10
    -5-1-2-13(9(15)12-5)8-6(1
    1)7(14)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,14H,3,11H
    2,(H,19,20)(H,21,22)(H2,1
    0,12,15)(H2,16,17,18)/t4-
    ,6-,7-,8-/m1/s1;
    WNVZQYHBHSLUHJ-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)N; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(
    O)O[P@@](=O)(O)OP(=O)(O)O)O)N; N[C@@H]1[
    C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)
    O[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N; O=P
    (O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=
    C(N)C=C1)C(N)C2O; N[CH]1[CH](O)[CH](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1N2
    C=CC(=NC2=O)N    		 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphate);
    2'-amino-2'-deoxycytidine-5'-triphosphate
    21395
    CSH
    ZINC000058633443    		 0 C11 H17 N5 O4 InChI=1S/C11H17N5O4/c12-7
    (4-17)10-15-8(1-6-2-13-5-
    14-6)11(20)16(10)3-9(18)1
    9/h2,5,7-8,10,15,17H,1,3-
    4,12H2,(H,13,14)(H,18,19)
    /t7-,8-,10-/m0/s1;
    QHHYSJJZGWVBMV-NRPADANISA-N    		 N[C@@H](CO)[C@H]1N[C@@H](Cc2c[nH]cn2)C(=
    O)N1CC(O)=O; O=C1N(CC(=O)O)C(NC1Cc2ncnc2
    )C(N)CO; c1c(nc[nH]1)CC2C(=O)N(C(N2)C(CO
    )N)CC(=O)O; N[CH](CO)[CH]1N[CH](Cc2c[nH]
    cn2)C(=O)N1CC(O)=O; c1c(nc[nH]1)CC2C(=O)
    N(C(N2)[C@H](CO)N)CC(=O)O    		 [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
    21396
    CSI
    ZINC000098208763    		 0 C7 H12 N4 O4 InChI=1S/C7H12N4O4/c8-6-9
    -2-1-3(10-6)4(5(12)13)11-
    7(14)15/h3-4,11H,1-2H2,(H
    ,12,13)(H,14,15)(H3,8,9,1
    0)/t3-,4+/m1/s1;
    SMMZNNCDNODIPP-DMTCNVIQSA-N    		 OC(=O)N[CH]([CH]1CCNC(=N)N1)C(O)=O; OC(=
    O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O; C1CNC
    (=N)NC1C(C(=O)O)NC(=O)O; [H]/N=C\1/NCC[C
    @@H](N1)[C@@H](C(=O)O)NC(=O)O; N1\C(=N)N
    C(CC1)C(NC(=O)O)C(=O)O    		 AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
    21397
    CSJ
    ZINC000058638350    		 0 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c11-
    7-4-2-1-3-6(7)10(15)16-5-
    8(12)9(13)14/h1-4,8H,5,11
    -12H2,(H,13,14)/t8-/m0/s1;
    BYVARANRNFXKPH-QMMMGPOBSA-N    		 O=C(O)C(N)CSC(=O)c1ccccc1N; N[CH](CSC(=O
    )c1ccccc1N)C(O)=O; c1ccc(c(c1)C(=O)SCC(C
    (=O)O)N)N; N[C@@H](CSC(=O)c1ccccc1N)C(O)
    =O; c1ccc(c(c1)C(=O)SC[C@@H](C(=O)O)N)N    		 S-[(2-aminophenyl)carbonyl]-L-cysteine
    21398
    CSK    		 0 C4 H9 N O2 S Se InChI=1S/C4H9NO2SSe/c1-9-
    8-2-3(5)4(6)7/h3H,2,5H2,1
    H3,(H,6,7)/t3-/m0/s1;
    ZDHAKDUTQCFEKA-VKHMYHEASA-N    		 C[Se]SC[C@H](N)C(O)=O; C[Se]SCC(C(=O)O)N
    ; O=C(O)C(N)CS[Se]C; C[Se]SC[CH](N)C(O)=
    O; C[Se]SC[C@@H](C(=O)O)N    		 S-(methylselanyl)-L-cysteine
    21399
    CSL    		 0 C10 H16 N3 O7 P Se InChI=1S/C10H16N3O7PSe/c1
    -22-8-7(14)5(4-19-21(16,1
    7)18)20-9(8)13-3-2-6(11)1
    2-10(13)15/h2-3,5,7-9,14H
    ,4H2,1H3,(H2,11,12,15)(H2
    ,16,17,18)/t5-,7-,8-,9-/m
    1/s1;
    INVVCVIDTHAWAJ-ZOQUXTDFSA-N    		 C[Se][C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=
    NC2=O)N)COP(=O)(O)O)O; C[Se]C1C(C(OC1N2C
    =CC(=NC2=O)N)COP(=O)(O)O)O; C[Se][C@@H]1
    [C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=
    CC(=NC2=O)N; O=C1N=C(N)C=CN1C2OC(C(O)C2[
    Se]C)COP(=O)(O)O; C[Se][CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N    		 (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE;
    (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE
    21400
    CSM
    ZINC000098208764    		 0 C12 H17 N2 O10 P InChI=1S/C12H17N2O10P/c1-
    21-4-6-12(5-22-25(18,19)2
    0)9(16)8(23-6)10(24-12)14
    -3-2-7(15)13-11(14)17/h2-
    3,6,8-10,16H,4-5H2,1H3,(H
    ,13,15,17)(H2,18,19,20)/t
    6-,8+,9-,10+,12-/m0/s1;
    CCBFKLZCTXQEKB-FIRPKLOMSA-N    		 O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2
    COC)C3O; COC[CH]1O[CH]2[CH](O)[C]1(CO[P]
    (O)(O)=O)O[CH]2N3C=CC(=O)NC3=O; COC[C@H]
    1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(
    =O)NC3=O)O)COP(=O)(O)O; COCC1C2(C(C(O1)C
    (O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O; COC[C
    @@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=
    O)O[C@H]2N3C=CC(=O)NC3=O    		 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).