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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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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    16801 CBV
    ZINC000031490606    		 0 C9 H13 Br N3 O8 P InChI=1S/C9H13BrN3O8P/c10
    -3-1-13(9(16)12-7(3)11)8-
    6(15)5(14)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,14-15H,
    2H2,(H2,11,12,16)(H2,17,1
    8,19)/t4-,5-,6-,8-/m1/s1;
    KOHPTSGPCYTYFB-UAKXSSHOSA-N    		 NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; C1=C(C(=NC(=O)N
    1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; C1=C(C
    (=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)O)N)Br; NC1=NC(=O)N(C=C1Br)
    [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O)N    		 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
    16802 CBW
    CHEMBL230006
    DB13089
    ZINC000019203131    		 6 C30 H46 O4 InChI=1S/C30H46O4/c1-25(2
    )21-8-11-30(7)23(28(21,5)
    10-9-22(25)32)20(31)16-18
    -19-17-27(4,24(33)34)13-1
    2-26(19,3)14-15-29(18,30)
    6/h16,19,21-23,32H,8-15,1
    7H2,1-7H3,(H,33,34)/t19-,
    21-,22-,23+,26+,27-,28-,2
    9+,30+/m0/s1;
    MPDGHEJMBKOTSU-YKLVYJNSSA-N    		 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5
    (C4CC(CC5)(C)C(=O)O)C)C)C)C; CC1(C)[CH](
    O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[
    CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; CC
    1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)
    [C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(
    C)CC[C@@]34C)C(O)=O; CC1([C@@H]2CC[C@@]3
    ([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]
    3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)
    C)C)C; O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1
    (C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5    		 (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
    16803 CBX 0 C H2 O2 InChI=1/CH2O2/c2-1-3/h1H,
    (H,2,3)/f/h2H;
    BDAGIHXWWSANSR-QEZKKOIZCL    		 C(=O)O; OC=O; O=CO CARBOXY GROUP
    16804 CBY 17 C48 H72 Co N11 O8 InChI=1S/C48H73N11O8.Co/c
    1-23(60)22-55-38(67)16-17
    -45(6)29(18-35(52)64)43-4
    8(9)47(8,21-37(54)66)28(1
    2-15-34(51)63)40(59-48)25
    (3)42-46(7,20-36(53)65)26
    (10-13-32(49)61)30(56-42)
    19-31-44(4,5)27(11-14-33(
    50)62)39(57-31)24(2)41(45
    )58-43;/h19,23,26-29,43,6
    0H,10-18,20-22H2,1-9H3,(H
    14,49,50,51,52,53,54,55,5
    6,57,58,59,61,62,63,64,65
    ,66,67);/q;+2/p-1/t23-,26
    -,27-,28-,29+,43-,45-,46+
    ,47+,48+;/m1./s1;
    GFVWZOGCSKVPRA-JFYQDRLCSA-M    		 CC1=C2[C@@]([C@@H](C3=[N]2[Co+2]45[N-]6[
    C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C
    @@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](
    C)O)CC(=O)N)[C@@]8([N]5=C1[C@H]([C@]8(C)
    CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N;
    CC1=C2C(C(C3[N-]2[Co+2]45[N]6=C1C(C(C6=C
    C7=[N]4C(=C(C8=[N]5C3(C(C8CCC(=O)N)(C)CC
    (=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)C
    CC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)O; [Co++
    ].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[
    CH]2[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; [Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[
    C@@H](CC(N)=O)[C@H]2[N-]C1=C(C)C3=NC(=CC
    4=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]4C
    CC(N)=O)C(C)(C)[C@@H]3CCC(N)=O    		 COB(II)INAMIDE
    16805 CBZ 0 C8 H8 O2 InChI=1/C8H8O2/c9-7-10-6-
    8-4-2-1-3-5-8/h1-5,7H,6H2;
    UYWQUFXKFGHYNT-UHFFFAOYAZ    		 c1ccc(cc1)COC=O; O=COCc1ccccc1 CARBOBENZOXY GROUP
    16806 CC0
    DB04003
    ZINC000014880990    		 1 C29 H38 N3 O10 P InChI=1S/C29H38N3O10P/c1-
    17(21-9-11-24(22(14-21)28
    (30)36)41-15-19-6-4-3-5-7
    -19)31-29(37)23(32-18(2)3
    3)12-20-8-10-25(42-16-27(
    34)35)26(13-20)43(38,39)4
    0/h8-11,13-14,17,19,23H,3
    -7,12,15-16H2,1-2H3,(H2,3
    0,36)(H,31,37)(H,32,33)(H
    ,34,35)(H2,38,39,40)/t17-
    ,23-/m0/s1;
    FXUGQWABROMTDA-SBUREZEXSA-N    		 C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(
    =O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)
    NC(=O)C; O=C(O)COc1ccc(cc1P(=O)(O)O)CC(N
    C(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N
    )c3)C; CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)N
    C(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC
    (=O)C; C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)
    c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC
    3)c(c2)C(N)=O; C[C@H](NC(=O)[C@H](Cc1ccc
    (OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc
    (OCC3CCCCC3)c(c2)C(N)=O    		 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID
    16807 CC1
    DB01830
    ZINC000003976478    		 2 C30 H41 N3 O10 P2 InChI=1S/C30H41N3O10P2/c1
    -18(34)32-25(13-20-11-12-
    27(44(37,38)39)28(14-20)4
    5(40,41)42)30(36)33-24-10
    -6-5-9-21-15-26(23(29(31)
    35)16-22(21)24)43-17-19-7
    -3-2-4-8-19/h11-12,14-16,
    19,24-25H,2-10,13,17H2,1H
    3,(H2,31,35)(H,32,34)(H,3
    3,36)(H2,37,38,39)(H2,40,
    41,42)/t24-,25-/m0/s1;
    SPSGYTWOIGAABK-DQEYMECFSA-N    		 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](
    O)(O)=O)C(=O)N[CH]2CCCCc3cc(OCC4CCCCC4)c
    (cc23)C(N)=O; CC(=O)NC(Cc1ccc(c(c1)P(=O)
    (O)O)P(=O)(O)O)C(=O)NC2CCCCc3c2cc(c(c3)O
    CC4CCCCC4)C(=O)N; CC(=O)N[C@@H](Cc1ccc(c
    (c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCC
    c3c2cc(c(c3)OCC4CCCCC4)C(=O)N; O=P(O)(O)
    c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3
    c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4; CC(=O
    )N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(
    O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(c
    c23)C(N)=O    		 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
    16808 CC2
    CHEMBL569169
    ZINC000045254451    		 16 C22 H18 O3 InChI=1S/C22H18O3/c1-13-1
    0-18-20(11-14(13)2)25-22(
    24)19(21(18)23)12-16-8-5-
    7-15-6-3-4-9-17(15)16/h3-
    11,23H,12H2,1-2H3;
    CLIXIKBUGAHFJT-UHFFFAOYSA-N    		 Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc3
    4; O=C2Oc1cc(c(cc1C(O)=C2Cc4c3ccccc3ccc4
    )C)C; Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4
    c3cccc4    		 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
    16809 CC3
    CHEMBL383899
    DB07545
    ZINC000013831338    		 1 C21 H18 F3 N5 O InChI=1S/C21H18F3N5O/c22-
    21(23,24)14-3-1-4-15(11-1
    4)26-18-9-10-25-20(29-18)
    28-17-6-2-5-16(12-17)27-1
    9(30)13-7-8-13/h1-6,9-13H
    ,7-8H2,(H,27,30)(H2,25,26
    ,28,29);
    RDTDWGQDFJPTPD-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C
    4CC4)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc2nc(n
    cc2)Nc4cc(NC(=O)C3CC3)ccc4; FC(F)(F)c1cc
    cc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1    		 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
    16810 CC4 0 C4 H6 O2 Se InChI=1S/C4H6O2Se/c1-3(2-
    7)4(5)6/h7H,1-2H2,(H,5,6);
    CHFUUCJSXSBSRN-UHFFFAOYSA-N    		 C=C(C[SeH])C(=O)O; O=C(O)\C(=C)C[SeH]; O
    C(=O)C(=C)C[SeH]    		 2-(SELANYLMETHYL)PROP-2-ENOIC ACID
    16811 CC5
    ZINC000005392897    		 8 C9 H11 N5 O3 InChI=1S/C9H11N5O3/c10-7-
    5-8(12-2-11-7)14(3-13-5)9
    -6(16)4(15)1-17-9/h2-4,6,
    9,15-16H,1H2,(H2,10,11,12
    )/t4-,6-,9-/m1/s1;
    DTGVOXMKTYPSSO-NVMQTXNBSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO
    3)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3OC[C@@H]
    (O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3OC[CH](
    O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)
    O)N; n2c1c(ncnc1n(c2)C3OCC(O)C3O)N    		 BETA-D-ERYTHROFURANOSYL-ADENOSINE
    16812 CC6
    CHEMBL503168
    ZINC000006095498    		 3 C15 H10 O6 InChI=1S/C15H10O6/c16-7-5
    -10(18)12-11(6-7)21-15(14
    (20)13(12)19)8-3-1-2-4-9(
    8)17/h1-6,16-18,20H;
    WCNLFPKXBGWWDS-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O; c
    1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
    ; OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O    		 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
    16813 CC7
    CHEMBL72442
    ZINC000004095499    		 2 C9 H12 N3 O7 P InChI=1S/C9H12N3O7P/c10-5
    -1-2-12(9(14)11-5)8-6(13)
    7-4(18-8)3-17-20(15,16)19
    -7/h1-2,4,6-8,13H,3H2,(H,
    15,16)(H2,10,11,14)/t4-,6
    -,7-,8-/m1/s1;
    WCPTXJJVVDAEMW-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)
    O[CH]3[CH]2O; C1[C@@H]2[C@H]([C@H]([C@@H
    ](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O; C
    1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)
    O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@
    @](O)(=O)O[C@H]3[C@H]2O; O=C1N=C(N)C=CN1
    C3OC2COP(=O)(OC2C3O)O    		 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
    16814 CC8
    CHEMBL123260
    ZINC000002567310    		 0 C4 H8 O2 S InChI=1S/C4H8O2S/c1-3(2-7
    )4(5)6/h3,7H,2H2,1H3,(H,5
    ,6)/t3-/m1/s1;
    MHRDCHHESNJQIS-GSVOUGTGSA-N    		 CC(CS)C(=O)O; C[C@H](CS)C(=O)O; C[C@H](C
    S)C(O)=O; O=C(O)C(C)CS; C[CH](CS)C(O)=O    		 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
    16815 CC9
    CHEMBL140
    DB11672
    ZINC000000899824    		 1 C21 H20 O6 InChI=1S/C21H20O6/c1-26-2
    0-11-14(5-9-18(20)24)3-7-
    16(22)13-17(23)8-4-15-6-1
    0-19(25)21(12-15)27-2/h3-
    12,24-25H,13H2,1-2H3/b7-3
    +,8-4+;
    VFLDPWHFBUODDF-FCXRPNKRSA-N    		 COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC
    )c2)ccc1O; COc1cc(ccc1O)C=CC(=O)CC(=O)C=
    Cc2ccc(c(c2)OC)O; COc1cc(C=CC(=O)CC(=O)C
    =Cc2ccc(O)c(OC)c2)ccc1O; COc1c(ccc(c1)/C
    =C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O; O=
    C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(O
    C)c(O)cc2    		 curcumin;
    (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
    16816 CCA 0 C17 H22 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/p+1/t12-,13+,1
    4-,15+/m1/s1;
    ZPUCINDJVBIVPJ-BARDWOONSA-O    		 C[NH+]1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)
    OC; C[N@@H+]1[C@@H]2CC[C@H]1[C@@H]([C@@H
    ](C2)OC(=O)c3ccccc3)C(=O)OC; O=C(OC)C3C1
    [NH+](C)C(CC1)CC3OC(=O)c2ccccc2; COC(=O)
    [C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC
    (=O)c3ccccc3; COC(=O)[CH]1[CH](C[CH]2CC[
    CH]1[NH+]2C)OC(=O)c3ccccc3    		 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID METHYL ESTER;
    COCAINE
    16817 CCB
    CHEMBL45844
    DB04065    		 2 C10 H17 N O InChI=1S/C10H17NO/c12-8-1
    1(10-6-3-7-10)9-4-1-2-5-9
    /h8-10H,1-7H2;
    DWGVYBRKKSJLNS-UHFFFAOYSA-N    		 C1CCC(C1)N(C=O)C2CCC2; O=CN(C1CCC1)C2CCC
    C2; O=CN(C1CCCC1)C2CCC2    		 CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE;
    N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
    16818 CCC 0 C9 H13 N3 O10 P2 InChI=1S/C9H13N3O10P2/c10
    -5-1-2-12(9(13)11-5)8-7-6
    (21-24(17,18)22-7)4(20-8)
    3-19-23(14,15)16/h1-2,4,6
    -8H,3H2,(H,17,18)(H2,10,1
    1,13)(H2,14,15,16)/t4-,6-
    ,7-,8-/m1/s1;
    IZJNKZMLZILGRK-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C3C(C(O2)COP(=O)(O)O)
    OP(=O)(O3)O; NC1=NC(=O)N(C=C1)[CH]2O[CH]
    (CO[P](O)(O)=O)[CH]3O[P](O)(=O)O[CH]23;
    C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H
    ](O2)COP(=O)(O)O)O[P@@](=O)(O3)O; O=P1(O
    C2C(OC(C2O1)COP(=O)(O)O)N3C=CC(=NC3=O)N)
    O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](
    O)(O)=O)[C@H]3O[P@@](O)(=O)O[C@@H]23    		 CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    16819 CCD 14 C8 H20 N O InChI=1S/C8H20NO/c1-8(10)
    6-5-7-9(2,3)4/h8,10H,5-7H
    2,1-4H3/q+1/t8-/m1/s1;
    HSBSNRZAOXKTSK-MRVPVSSYSA-N    		 C[CH](O)CCC[N+](C)(C)C; OC(C)CCC[N+](C)(
    C)C; C[C@H](CCC[N+](C)(C)C)O; CC(CCC[N+]
    (C)(C)C)O; C[C@@H](O)CCC[N+](C)(C)C    		 (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
    16820 CCE
    CHEMBL965
    DB00411
    ZINC000003079342    		 11 C6 H15 N2 O2 InChI=1S/C6H14N2O2/c1-8(2
    ,3)4-5-10-6(7)9/h4-5H2,1-
    3H3,(H-,7,9)/p+1;
    VPJXQGSRWJZDOB-UHFFFAOYSA-O    		 O=C(OCC[N+](C)(C)C)N; C[N+](C)(C)CCOC(N)
    =O; C[N+](C)(C)CCOC(=O)N    		 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM;
    CARBAMYL-CHOLINE
    16821 CCH 1 C33 H30 Fe N4 O5 InChI=1S/C33H32N4O5.Fe/c1
    -6-20-16(2)26-13-31-23(15
    -38)19(5)25(37-31)11-24-1
    7(3)21(7-9-32(39)40)29(35
    -24)14-30-22(8-10-33(41)4
    2)18(4)27(36-30)12-28(20)
    34-26;/h6,11-15H,1,7-10H2
    ,2-5H3,(H4,34,35,36,37,38
    ,39,40,41,42);/q;+2/p-2/b
    24-11-,25-11-,26-13-,27-1
    2-,28-12-,29-14-,30-14-,3
    1-13-;;
    DQEQQOZHKXGGJW-HLHPXMICSA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]
    7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=
    C2)C=O)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=N
    C1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)
    C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C; CC1=C(
    CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(
    =Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C
    5=C2)C    		 [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON;
    CLOROCRUORO HEM
    16822 CCI
    ZINC000263620709    		 0 C38 H61 I N2 O17 S InChI=1S/C38H61IN2O17S/c1
    -11-40-19-14-52-22(13-21(
    19)47-6)56-33-28(44)26(16
    (3)54-38(33)51-10)41-58-2
    3-12-20(42)35(18(5)53-23)
    59-36(46)24-15(2)25(39)31
    (34(50-9)30(24)48-7)57-37
    -29(45)32(49-8)27(43)17(4
    )55-37/h16-23,26-29,32-33
    ,35,37-38,40-45H,11-14H2,
    1-10H3/t16-,17+,18-,19+,2
    0+,21+,22+,23+,26-,27+,28
    +,29-,32-,33-,35-,37+,38-
    /m1/s1;
    LLRIDSCDUGRTJE-MKLYLBDDSA-N    		 CCNC1COC(CC1OC)OC2C(C(C(OC2OC)C)NOC3CC(C
    (C(O3)C)SC(=O)c4c(c(c(c(c4OC)OC)OC5C(C(C
    (C(O5)C)O)OC)O)I)C)O)O; CCN[C@H]1CO[C@H]
    (C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O
    [C@H]2OC)C)NO[C@H]3C[C@@H]([C@@H]([C@H](
    O3)C)SC(=O)c4c(c(c(c(c4OC)OC)O[C@H]5[C@@
    H]([C@@H]([C@H]([C@@H](O5)C)O)OC)O)I)C)O
    )O; CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2
    [C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC
    (=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](
    O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O
    3)[C@@H](C)O[C@H]2OC; CCN[CH]1CO[CH](C[C
    H]1OC)O[CH]2[CH](O)[CH](NO[CH]3C[CH](O)[
    CH](SC(=O)c4c(C)c(I)c(O[CH]5O[CH](C)[CH]
    (O)[CH](OC)[CH]5O)c(OC)c4OC)[CH](C)O3)[C
    H](C)O[CH]2OC; Ic2c(c(c(OC)c(OC)c2OC1OC(
    C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C
    (O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C    		 CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
    16823 CCK
    CHEMBL1231683
    DB07546
    ZINC000039187974    		 2 C20 H20 N6 O2 InChI=1S/C20H20N6O2/c1-13
    (2)23-16-4-3-15-9-22-26(1
    7(15)8-16)19-11-21-10-18(
    24-19)25-6-5-14(12-25)7-2
    0(27)28/h3-6,8-13,23H,7H2
    ,1-2H3,(H,27,28);
    BBYRUZKRFAIQSR-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)
    CC(=O)O; O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c3cncc
    (n3)n4ccc(CC(O)=O)c4)c2c1    		 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
    16824 CCL
    ZINC000004794574    		 1 C12 H22 N2 O4 InChI=1S/C12H22N2O4/c13-1
    0(11(15)16)7-3-4-8-14-12(
    17)18-9-5-1-2-6-9/h9-10H,
    1-8,13H2,(H,14,17)(H,15,1
    6)/t10-/m1/s1;
    ZHGGYCNHXLZKHG-SNVBAGLBSA-N    		 C1CCC(C1)OC(=O)NCCCCC(C(=O)O)N; C1CCC(C1
    )OC(=O)NCCCC[C@H](C(=O)O)N; N[CH](CCCCNC
    (=O)OC1CCCC1)C(O)=O; N[C@H](CCCCNC(=O)OC
    1CCCC1)C(O)=O; O=C(OC1CCCC1)NCCCCC(C(=O)
    O)N    		 N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE
    16825 CCM
    ZINC000005762220    		 0 C7 H12 O2 InChI=1S/C7H12O2/c1-7(6(8
    )9)4-2-3-5-7/h2-5H2,1H3,(
    H,8,9);
    MNIBBVOEXUQHFF-UHFFFAOYSA-N    		 O=C(O)C1(C)CCCC1; CC1(CCCC1)C(O)=O; CC1(
    CCCC1)C(=O)O    		 1-METHYL-1-CARBOXY-CYCLOPENTANE
    16826 CCN
    CHEMBL45211    		 14 C2 H3 N InChI=1S/C2H3N/c1-2-3/h1H
    3;
    WEVYAHXRMPXWCK-UHFFFAOYSA-N    		 N#CC; CC#N ACETONITRILE
    16827 CCO
    DB03928
    ZINC000003581238    		 12 C10 H7 Cl N2 O3 S InChI=1S/C10H7ClN2O3S/c11
    -7-3-1-2-6(4-7)9-12-10(16
    -13-9)17-5-8(14)15/h1-4H,
    5H2,(H,14,15);
    BGDMJXZYDKFEGJ-UHFFFAOYSA-N    		 OC(=O)CSc1onc(n1)c2cccc(Cl)c2; Clc1cccc(
    c1)c2nc(SCC(=O)O)on2; c1cc(cc(c1)Cl)c2nc
    (on2)SCC(=O)O    		 CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
    16828 CCP
    DB03999
    ZINC000029786428    		 2 C4 H11 O3 P InChI=1S/C4H11O3P/c1-2-3-
    4-8(5,6)7/h2-4H2,1H3,(H2,
    5,6,7);
    UOKRBSXOBUKDGE-UHFFFAOYSA-N    		 O=P(O)(O)CCCC; CCCCP(=O)(O)O; CCCC[P](O)
    (O)=O    		 BUTYLPHOSPHONATE
    16829 CCQ
    DB02516    		 1 C28 H49 N8 O18 P3 S InChI=1S/C28H49N8O18P3S/c
    1-28(2,23(41)26(42)31-7-6
    -18(38)30-8-9-58-19(39)10
    -16(37)11-36(3,4)5)13-51-
    57(48,49)54-56(46,47)50-1
    2-17-22(53-55(43,44)45)21
    (40)27(52-17)35-15-34-20-
    24(29)32-14-33-25(20)35/h
    14-17,21-23,27,37,40-41H,
    6-13H2,1-5H3,(H7-,29,30,3
    1,32,33,38,42,43,44,45,46
    ,47,48,49)/t16-,17-,21-,2
    2-,23+,27-/m1/s1;
    BBRISSLDTUHWKG-PVMHLSDZSA-N    		 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)NCCSC(=O)C[CH
    ](O)C[N+](C)(C)C; 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)NCCSC(=O)C[C@H](C[N+](C)(C)C)
    O)O; CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O
    )NCCC(=O)NCCSC(=O)CC(C[N+](C)(C)C)O)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)n2cn
    c3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC
    (=O)C[C@@H](O)C[N+](C)(C)C    		 L-CARNITINYL-COA INNER SALT;
    O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSINE
    16830 CCR
    CHEMBL1231689
    DB03081
    ZINC000003807259    		 2 C29 H39 N5 O7 S InChI=1S/C29H39N5O7S/c1-1
    7-14-24(41-4)18(2)19(3)26
    (17)42(39,40)33-22(16-25(
    35)36)28(37)32-23(29(38)3
    4-12-6-5-7-13-34)15-20-8-
    10-21(11-9-20)27(30)31/h8
    -11,14,22-23,33H,5-7,12-1
    3,15-16H2,1-4H3,(H3,30,31
    )(H,32,37)(H,35,36)/t22-,
    23+/m0/s1;
    ZOXOKTJHZSUHRJ-XZOQPEGZSA-N    		 Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(
    Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC;
    Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=
    O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3
    )C)C)OC; COc1cc(C)c(c(C)c1C)[S](=O)(=O)N
    [C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(
    N)=N)C(=O)N3CCCCC3; O=C(N1CCCCC1)C(NC(=O
    )C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O
    )Cc3ccc(C(=[N@H])N)cc3; COc1cc(C)c(c(C)c
    1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](C
    c2ccc(cc2)C(N)=N)C(=O)N3CCCCC3    		 [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE;
    CRC200 (CHIRON-BEHRING)
    16831 CCS
    CHEMBL396416
    DB04339
    ZINC000001529732    		 0 C5 H9 N O4 S InChI=1S/C5H9NO4S/c6-3(5(
    9)10)1-11-2-4(7)8/h3H,1-2
    ,6H2,(H,7,8)(H,9,10)/t3-/
    m0/s1;
    GBFLZEXEOZUWRN-VKHMYHEASA-N    		 N[CH](CSCC(O)=O)C(O)=O; C(C(C(=O)O)N)SCC
    (=O)O; O=C(O)C(N)CSCC(=O)O; C([C@@H](C(=
    O)O)N)SCC(=O)O; N[C@@H](CSCC(O)=O)C(O)=O    		 CARBOXYMETHYLATED CYSTEINE
    16832 CCT
    DB07547
    ZINC000016051916    		 2 C19 H14 N2 O4 S2 InChI=1S/C19H14N2O4S2/c1-
    12-4-2-3-5-17(12)27(24,25
    )21-15-10-16(26-18(15)19(
    22)23)14-8-6-13(11-20)7-9
    -14/h2-10,21H,1H3,(H,22,2
    3);
    RYXAHMSZLLIPRO-UHFFFAOYSA-N    		 Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(
    cc3)C#N; Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(
    O)=O)c3ccc(cc3)C#N; O=C(O)c2sc(cc2NS(=O)
    (=O)c1ccccc1C)c3ccc(C#N)cc3    		 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
    16833 CCU
    ZINC000012405128    		 6 C6 H6 O4 InChI=1S/C6H6O4/c7-5(8)3-
    1-2-4-6(9)10/h1-4H,(H,7,8
    )(H,9,10)/b3-1-,4-2-;
    TXXHDPDFNKHHGW-CCAGOZQPSA-N    		 C(=C/C(=O)O)/C=C\C(=O)O; OC(=O)/C=C\C=C/
    C(O)=O; C(=CC(=O)O)C=CC(=O)O; OC(=O)C=CC
    =CC(O)=O; O=C(O)\C=C/C=C\C(=O)O    		 (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID;
    CIS,CIS-MUCONIC ACID
    16834 CCV
    DB02500
    ZINC000002046904    		 2 C9 H14 N2 O4 InChI=1S/C9H14N2O4/c1-5-7
    (2-6(3-12)4-13)10-9(15)11
    -8(5)14/h6,12-13H,2-4H2,1
    H3,(H2,10,11,14,15);
    CLCPDSJUXHDRGX-UHFFFAOYSA-N    		 O=C1NC(=C(C(=O)N1)C)CC(CO)CO; CC1=C(CC(C
    O)CO)NC(=O)NC1=O; CC1=C(NC(=O)NC1=O)CC(C
    O)CO    		 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE;
    6-(DIHYDROXY-ISOBUTYL)-THYMINE
    16835 CCW
    ZINC000231429006    		 2 C8 H17 N3 O4 S InChI=1S/C8H17N3O4S/c1-16
    (14,15)5-7(10)11-4-2-3-6(
    9)8(12)13/h6H,2-5,9H2,1H3
    ,(H2,10,11)(H,12,13)/t6-/
    m0/s1;
    ABSOUQYCCCLTCI-LURJTMIESA-N    		 CS(=O)(=O)CC(=NCCCC(C(=O)O)N)N; CS(=O)(=
    O)C/C(=N\CCC[C@@H](C(=O)O)N)/N; O=S(=O)(
    CC(=N/CCCC(C(=O)O)N)\N)C; C[S](=O)(=O)CC
    (N)=NCCC[C@H](N)C(O)=O; C[S](=O)(=O)CC(N
    )=NCCC[CH](N)C(O)=O    		 (S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid
    16836 CCX
    ZINC000058632194    		 12 C28 H28 N6 O InChI=1S/C28H28N6O/c29-15
    -19-7-8-26-25(14-19)20(17
    -31-26)4-1-2-11-34-12-9-2
    2(10-13-34)33-28(35)24-6-
    3-5-23-21(16-30)18-32-27(
    23)24/h3,5-8,14,17-18,22,
    31-32H,1-2,4,9-13H2,(H,33
    ,35);
    GVZDPXYOJHKYRC-UHFFFAOYSA-N    		 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
    )c4cccc5c(c[nH]c45)C#N; c1cc2c(c[nH]c2c(
    c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5
    )C#N)C#N; N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(
    CCCCc4c3cc(C#N)ccc3nc4)CC5    		 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide;
    3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperidin-4-yl}-amide
    16837 CCY
    ZINC000058632863    		 0 C14 H19 N3 O4 S InChI=1S/C14H19N3O4S/c15-
    10(7-22)13-16-11(14(21)17
    (13)6-12(19)20)5-8-1-3-9(
    18)4-2-8/h1-4,10-11,13,16
    ,18,22H,5-7,15H2,(H,19,20
    )/t10-,11-,13-/m0/s1;
    JOKFHXYJVJVXHV-GVXVVHGQSA-N    		 c1cc(ccc1CC2C(=O)N(C(N2)C(CS)N)CC(=O)O)O
    ; N[C@@H](CS)[C@H]1N[C@@H](Cc2ccc(O)cc2)
    C(=O)N1CC(O)=O; N[CH](CS)[CH]1N[CH](Cc2c
    cc(O)cc2)C(=O)N1CC(O)=O; O=C1N(CC(=O)O)C
    (NC1Cc2ccc(O)cc2)C(N)CS; c1cc(ccc1CC2C(=
    O)N(C(N2)[C@H](CS)N)CC(=O)O)O    		 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
    16838 CCZ
    ZINC000064744409    		 1 C14 H15 N2 O3 P InChI=1S/C14H15N2O3P/c15-
    14(16)12-8-6-11(7-9-12)10
    -20(17,18)19-13-4-2-1-3-5
    -13/h1-9H,10H2,(H3,15,16)
    (H,17,18);
    WWKGYQUWQUONHG-UHFFFAOYSA-N    		 c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O; NC
    (=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1; O=P(
    O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2; [H]/
    N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N    		 phenyl (4-carbamimidoylbenzyl)phosphonate;
    phenyl Benzamidine Phosphonate
    16839 CD 228 Cd InChI=1S/Cd/q+2;
    WLZRMCYVCSSEQC-UHFFFAOYSA-N    		 [Cd++]; [Cd+2] CADMIUM ION
    16840 CD0
    ZINC000027644463    		 0 C21 H32 O2 InChI=1S/C21H32O2/c1-5-6-
    7-8-16-12-19(22)21(20(23)
    13-16)18-11-15(4)9-10-17(
    18)14(2)3/h12-13,15,17-18
    ,22-23H,2,5-11H2,1,3-4H3/
    t15-,17-,18+/m0/s1;
    CODIXLGYYWMJFS-RYQLBKOJSA-N    		 CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]
    2C(=C)C)C)O; CCCCCc1cc(O)c([CH]2C[CH](C)
    CC[CH]2C(C)=C)c(O)c1; CCCCCc1cc(c(c(c1)O
    )C2CC(CCC2C(=C)C)C)O; CCCCCc1cc(O)c([C@@
    H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1; c1(c
    (c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O    		 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
    16841 CD1 0 Cd H2 O InChI=1/Cd.H2O/h;1H2/q+2;
    /rCdH2O/c1-2/h2H2/q+2;
    VGKPDSXRZOXXCL-ZGJLGKRKAC    		 [OH2][Cd+2]; O|[Cd++] CADMIUM ION, 1 WATER COORDINATED
    16842 CD2
    CHEMBL1738780
    ZINC000003962029    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c21-6
    -8-25-19(20(26)27)11-18(2
    4-25)14-5-7-22-17(10-14)1
    5-9-13-3-1-2-4-16(13)23-1
    2-15/h1-5,7,9-12H,6,8,21H
    2,(H,26,27);
    IDPLDWUOSVSMNS-UHFFFAOYSA-N    		 NCCn1nc(cc1C(O)=O)c2ccnc(c2)c3cnc4ccccc4
    c3; O=C(O)c1cc(nn1CCN)c4ccnc(c2cc3ccccc3
    nc2)c4; c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc
    (n(n4)CCN)C(=O)O    		 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid
    16843 CD3 0 Cd H6 O3 InChI=1/Cd.3H2O/h;3*1H2/q
    +2;;;/rCdH6O3/c2-1(3)4/h2
    -4H2/q+2;
    NGHYQUMORBCTRL-SDPWMMMHAT    		 [OH2][Cd+2]([OH2])[OH2]; O|[Cd++](|O)|O CADMIUM ION, 3 WATERS COORDINATED
    16844 CD4 0 C65 H126 O17 P2 InChI=1S/C65H126O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-62(67)75-55-60(8
    1-64(69)51-47-43-39-35-31
    -27-23-19-15-11-7-3)57-79
    -83(71,72)77-53-59(66)54-
    78-84(73,74)80-58-61(82-6
    5(70)52-48-44-40-36-32-28
    -24-20-16-12-8-4)56-76-63
    (68)50-46-42-38-34-30-26-
    22-18-14-10-6-2/h59-61,66
    H,5-58H2,1-4H3,(H,71,72)(
    H,73,74)/t60-,61-/m1/s1;
    SDCJNZZAOLRVCP-GTOSQJSUSA-N    		 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(
    =O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC
    CCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC; CCCCCC
    CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC(CO[
    P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC
    )OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCC
    CC; O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(O
    C(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)
    O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC; CC
    CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC
    [C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCC
    CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCC
    CCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC
    (=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC
    (=O)CCCCCCCCCCCCC    		 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate;
    tetramyristoyl-cardiolipin
    16845 CD5 0 Cd H10 O5 InChI=1/Cd.5H2O/h;5*1H2/q
    +2;;;;;/rCdH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    UCXUYGUHKCVQIX-UPBFNGNMAC    		 O|[Cd++](|O)(|O)(|O)|O; [OH2][Cd+2]([OH2
    ])([OH2])([OH2])[OH2]    		 CADMIUM ION, 5 WATERS COORDINATED
    16846 CD6
    ZINC000095920612    		 2 C16 H16 N2 O4 S InChI=1S/C16H16N2O4S/c1-1
    0-9-23-15(18-14(10)16(21)
    22)12(8-19)17-13(20)7-11-
    5-3-2-4-6-11/h2-6,8,12,15
    H,1,7,9H2,(H,17,20)(H,21,
    22)/t12-,15-/m1/s1;
    ISCTZDPSWLBTMN-IUODEOHRSA-N    		 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2ccccc2
    ; C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(
    =O)Cc2ccccc2; OC(=O)C1=N[CH](SCC1=C)[CH]
    (NC(=O)Cc2ccccc2)C=O; OC(=O)C1=N[C@H](SC
    C1=C)[C@H](NC(=O)Cc2ccccc2)C=O; O=CC(NC(
    =O)Cc1ccccc1)C2N=C(C(=O)O)\C(=C)CS2    		 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16847 CD7 2 C12 H19 N5 O7 S InChI=1S/C12H19N5O7S/c13-
    9-1-2-10(16(6-9)7-18)12(2
    0)15-14-11(19)8-3-4-17(5-
    8)24-25(21,22)23/h7-8,10,
    13H,1-6H2,(H,14,19)(H,15,
    20)(H,21,22,23)/b13-9-/t8
    -,10+/m1/s1;
    APRDZKRWJZJQAT-NBGMFQDKSA-N    		 O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH
    ]2CCC(=N)CN2C=O; O=CN1C(CCC(/C1)=N)C(NNC
    (=O)C2CCN(OS(=O)(=O)O)C2)=O; [H]/N=C\1/C
    C[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C
    2)OS(=O)(=O)O; O[S](=O)(=O)ON1CC[C@H](C1
    )C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O; C1CC(
    =N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O
    )C=O    		 (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide;
    open form - WCK 5153
    16848 CD8
    ZINC000095921292    		 4 C16 H16 N2 O5 S InChI=1S/C16H16N2O5S/c1-1
    0-8-24-15(17-12(10)14(21)
    22)16(9-19,23-2)18-13(20)
    11-6-4-3-5-7-11/h3-7,9,15
    H,1,8H2,2H3,(H,18,20)(H,2
    1,22)/t15-,16+/m1/s1;
    DDPBNTJUSOYARI-CVEARBPZSA-N    		 CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)
    NC(=O)c2ccccc2; CO[C@@](NC(=O)c1ccccc1)(
    C=O)[C@H]2SCC(=C)C(=N2)C(O)=O; CO[C](NC(
    =O)c1ccccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=
    O; COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)
    c2ccccc2; O=CC(OC)(NC(=O)c1ccccc1)C2N=C(
    C(=O)O)\C(=C)CS2    		 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16849 CD9
    ZINC000066166929    		 2 C17 H12 Cl N O5 InChI=1S/C17H12ClNO5/c18-
    11-3-1-9-5-14(20)19(12(9)
    6-11)7-10-2-4-13-16(24-8-
    23-13)15(10)17(21)22/h1-4
    ,6H,5,7-8H2,(H,21,22);
    XVKFXTJLVSDWCE-UHFFFAOYSA-N    		 Clc1ccc2c(c1)N(C(=O)C2)Cc3ccc4OCOc4c3C(=
    O)O; c1cc2c(cc1Cl)N(C(=O)C2)Cc3ccc4c(c3C
    (=O)O)OCO4; OC(=O)c1c(CN2C(=O)Cc3ccc(Cl)
    cc23)ccc4OCOc14    		 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
    16850 CDA
    CHEMBL141889
    DB07548
    ZINC000000602992    		 1 C20 H19 F3 N6 O2 InChI=1S/C20H19F3N6O2/c1-
    13-9-27-18(28-12-20(22,23
    )16-6-2-3-7-25-16)19(31)2
    9(13)11-17(30)26-10-15-14
    (21)5-4-8-24-15/h2-9H,10-
    12H2,1H3,(H,26,30)(H,27,2
    8);
    JXHWVKOKYDAROD-UHFFFAOYSA-N    		 CC1=CN=C(C(=O)N1CC(=O)NCc2c(cccn2)F)NCC(
    c3ccccn3)(F)F; CC1=CN=C(NCC(F)(F)c2ccccn
    2)C(=O)N1CC(=O)NCc3ncccc3F; Fc1cccnc1CNC
    (=O)CN3C(=CN=C(NCC(F)(F)c2ncccc2)C3=O)C    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE
    16851 CDB
    DB07549    		 1 C21 H23 F3 N6 O2 InChI=1S/C21H21F3N6O2/c1-
    13-6-8-25-15(18(13)22)10-
    27-17(31)11-30-14(2)9-28-
    19(20(30)32)29-12-21(23,2
    4)16-5-3-4-7-26-16/h3-9H,
    10-12H2,1-2H3,(H,27,31)(H
    ,28,29)/p+2;
    WOYBPRBUPLYTPY-UHFFFAOYSA-P    		 CC1=C[NH+]=C(NCC(F)(F)c2cccc[nH+]2)C(=O)
    N1CC(=O)NCc3nccc(C)c3F; Cc1ccnc(c1F)CNC(
    =O)CN2C(=C[NH+]=C(C2=O)NCC(c3cccc[nH+]3)
    (F)F)C; O=C(NCc1nccc(c1F)C)CN2C(=C[NH+]=
    C(C2=O)NCC(F)(F)c3[nH+]cccc3)C    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE
    16852 CDC
    CHEMBL1231700
    DB12153    		 32 C14 H26 N4 O11 P2 InChI=1S/C14H26N4O11P2/c1
    -18(2,3)6-7-26-30(22,23)2
    9-31(24,25)27-8-9-11(19)1
    2(20)13(28-9)17-5-4-10(15
    )16-14(17)21/h4-5,9,11-13
    ,19-20H,6-8H2,1-3H3,(H3-,
    15,16,21,22,23,24,25)/t9-
    ,11-,12-,13-/m1/s1;
    RZZPDXZPRHQOCG-OJAKKHQRSA-N    		 C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(
    C(C(O1)N2C=CC(=NC2=O)N)O)O; C[N+](C)(C)C
    CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
    ; C[N+](C)(C)CCO[P]([O-])(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(
    =NC2=O)N; C[N+](C)(C)CCO[P]([O-])(=O)O[P
    ](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=C
    C(=NC2=O)N; [O-]P(=O)(OCC[N+](C)(C)C)OP(
    =O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O    		 [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
    16853 CDD
    CHEMBL282837
    DB07550
    ZINC000000591438    		 1 C20 H17 Cl F3 N5 O3 InChI=1S/C20H17ClF3N5O3/c
    21-16-10-26-18(27-12-20(2
    3,24)15-7-3-4-8-29(15)32)
    19(31)28(16)11-17(30)25-9
    -13-5-1-2-6-14(13)22/h1-8
    ,10H,9,11-12H2,(H,25,30)(
    H,26,27);
    ZIGSBBKEPNQXRG-UHFFFAOYSA-N    		 Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c
    2[n+]([O-])cccc2)C3=O; c1ccc(c(c1)CNC(=O
    )CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)
    F)Cl)F; [O-][n+]1ccccc1C(F)(F)CNC2=NC=C(
    Cl)N(CC(=O)NCc3ccccc3F)C2=O    		 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
    16854 CDE
    ZINC000002034504    		 0 C5 H13 N InChI=1S/C5H13N/c1-4(2)5(
    3)6/h4-5H,6H2,1-3H3/t5-/m
    1/s1;
    JOZZAIIGWFLONA-RXMQYKEDSA-N    		 CC(C)C(C)N; CC(C)[CH](C)N; CC(C)[C@@H](C
    )N; NC(C)C(C)C    		 1,2-DIMETHYL-PROPYLAMINE
    16855 CDF
    ZINC000012504415    		 2 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(22-8)3-21-25(19,
    20)23-24(16,17)18/h1-2,4,
    6-8,13-14H,3H2,(H,19,20)(
    H2,10,11,15)(H2,16,17,18)
    /t4-,6-,7+,8+/m1/s1;
    ZWIADYZPOWUWEW-GVYWOMJSSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)O; O=P(O)(O)OP(=O)(O)OCC2OC(N
    1C(=O)N=C(N)C=C1)C(O)C2O; NC1=NC(=O)N(C=
    C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[
    CH](O)[CH]2O; C1=CN(C(=O)N=C1N)[C@@H]2[C
    @H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)
    (O)O)O)O; NC1=NC(=O)N(C=C1)[C@H]2O[C@H](
    CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H
    ]2O    		 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
    16856 CDG
    DB01651    		 4 C10 H16 O8 InChI=1S/C10H16O8/c1-10(9
    (13)14)16-3-4-7(18-10)5(1
    1)6(12)8(15-2)17-4/h4-8,1
    1-12H,3H2,1-2H3,(H,13,14)
    /t4-,5-,6-,7+,8-,10-/m1/s
    1;
    ZDZVLEQWFATHTF-IJWOWSJNSA-N    		 CC1(OCC2C(O1)C(C(C(O2)OC)O)O)C(=O)O; CO[
    C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)
    [C@H]1O)C(O)=O; C[C@]1(OC[C@@H]2[C@H](O1
    )[C@@H]([C@H]([C@@H](O2)OC)O)O)C(=O)O; C
    O[CH]1O[CH]2CO[C](C)(O[CH]2[CH](O)[CH]1O
    )C(O)=O; O=C(O)C1(OCC2OC(OC)C(O)C(O)C2O1
    )C    		 METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOPYRANOSIDE
    16857 CDH
    DB02582    		 1 C14 H23 N3 O6 S InChI=1S/C14H23N3O6S/c1-7
    (2)11(14(22)23)17-12(19)9
    (6-24)16-10(18)5-3-4-8(15
    )13(20)21/h8-9,11,24H,1,3
    -6,15H2,2H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8?,9?,11-/m1/s1;
    BGZJEMYSINIAHS-NWGYLPEXSA-N    		 CC(=C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCC(N
    )C(O)=O)C(O)=O; CC(=C)[CH](NC(=O)[CH](CS
    )NC(=O)CCCC(N)C(O)=O)C(O)=O; O=C(NC(C(=C
    )\C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS; CC(
    =C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O
    )N; CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC
    (=O)CCC[C@@H](C(=O)O)N    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
    16858 CDI
    DB03961
    ZINC000008419115    		 9 C5 H12 O9 P2 InChI=1S/C5H12O9P2/c1-5(3
    -6)4(7)2-12-15(8,9)14-16(
    10,11)13-5/h4,6-7H,2-3H2,
    1H3,(H,8,9)(H,10,11)/t4-,
    5+/m1/s1;
    SFRQRNJMIIUYDI-UHNVWZDZSA-N    		 C[C@@]1([C@@H](CO[P@](=O)(O[P@](=O)(O1)O
    )O)O)CO; C[C@@]1(CO)O[P@@](O)(=O)O[P@@](
    O)(=O)OC[C@H]1O; O=P1(OP(=O)(OCC(O)C(O1)
    (C)CO)O)O; CC1(C(COP(=O)(OP(=O)(O1)O)O)O
    )CO; C[C]1(CO)O[P](O)(=O)O[P](O)(=O)OC[C
    H]1O    		 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
    16859 CDJ
    CHEMBL2414046
    ZINC000096282481    		 2 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c16-
    10-6-4-9(5-7-10)14-8-12-1
    1(15(19)18-14)2-1-3-13(12
    )17/h1-8H,17H2,(H,18,19);
    WCRSKGPVBGETES-UHFFFAOYSA-N    		 Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3; c1cc
    2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl; Nc1ccc
    c2C(=O)NC(=Cc12)c3ccc(Cl)cc3    		 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one
    16860 CDK
    ZINC000058633057    		 1 C18 H21 N5 O4 S2 InChI=1S/C18H21N5O4S2/c1-
    12-16(28-18(24)23(12)2)15
    -8-9-19-17(22-15)21-13-4-
    6-14(7-5-13)29(25,26)20-1
    0-11-27-3/h4-9,20H,10-11H
    2,1-3H3,(H,19,21,22);
    WQZVTNFUNLTGDW-UHFFFAOYSA-N    		 O=C3SC(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)NCC
    OC)=C(N3C)C; CC1=C(SC(=O)N1C)c2ccnc(n2)N
    c3ccc(cc3)S(=O)(=O)NCCOC; COCCN[S](=O)(=
    O)c1ccc(Nc2nccc(n2)C3=C(C)N(C)C(=O)S3)cc
    1    		 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE
    16861 CDL 145 C81 H156 O17 P2 InChI=1S/C81H158O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-53-57-61-65-78(8
    3)91-71-76(97-80(85)67-63
    -59-55-51-47-43-39-35-31-
    27-23-19-15-11-7-3)73-95-
    99(87,88)93-69-75(82)70-9
    4-100(89,90)96-74-77(98-8
    1(86)68-64-60-56-52-48-44
    -40-36-32-28-24-20-16-12-
    8-4)72-92-79(84)66-62-58-
    54-50-46-42-38-34-30-26-2
    2-18-14-10-6-2/h75-77,82H
    ,5-74H2,1-4H3,(H,87,88)(H
    ,89,90)/p-2/t76-,77-/m1/s
    1;
    XVTUQDWPJJBEHJ-KZCWQMDCSA-L    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-]
    )(=O)OC[C@@H](O)CO[P]([O-])(=O)OC[C@@H](
    COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC
    CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC
    (COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCC
    CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)
    CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O
    )OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(C
    OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC
    CCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O
    C[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCC
    CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
    C(=O)CCCCCCCCCCCCCCCCC    		 CARDIOLIPIN;
    DIPHOSPHATIDYL GLYCEROL;
    BIS-(1,2-DIACYL-SN-GLYCERO-3-PHOSPHO)-1',3'-SN-GLYCEROL
    16862 CDM
    CHEMBL1231708
    DB03687
    ZINC000008419042    		 13 C14 H25 N3 O14 P2 InChI=1S/C14H25N3O14P2/c1
    -14(23,6-18)8(19)5-29-33(
    26,27)31-32(24,25)28-4-7-
    10(20)11(21)12(30-7)17-3-
    2-9(15)16-13(17)22/h2-3,7
    -8,10-12,18-21,23H,4-6H2,
    1H3,(H,24,25)(H,26,27)(H2
    ,15,16,22)/t7-,8-,10-,11-
    ,12-,14+/m1/s1;
    YFAUKWZNPVBCFF-XHIBXCGHSA-N    		 CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )N2C=CC(=NC2=O)N)O)O)O)O; C[C@](O)(CO)[C
    @H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
    ; C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(
    =O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC
    2=O)N; O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)O
    CC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O; C[C@](C
    O)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)
    N)O)O)O)O    		 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
    16863 CDN 7 C58 H120 O17 P2 InChI=1S/C58H120O17P2/c1-
    5-9-13-16-19-22-25-27-30-
    33-36-40-44-57(62)74-53(4
    8-68-55(60)42-38-12-8-4)5
    0-72-76(64,65)70-46-52(59
    )47-71-77(66,67)73-51-54(
    49-69-56(61)43-39-35-32-2
    9-24-21-18-15-11-7-3)75-5
    8(63)45-41-37-34-31-28-26
    -23-20-17-14-10-6-2/h52-6
    3H,5-51H2,1-4H3,(H,64,65)
    (H,66,67)/t52-,53+,54+,55
    ?,56?,57?,58-/m0/s1;
    GKRASOJOCMJQMF-DUXRJKJQSA-N    		 CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)C
    CCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O
    )OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](
    O)CCCCCCCCCCCCCC; O=P(O)(OCC(OC(O)CCCCCC
    CCCCCCCC)COC(O)CCCCC)OCC(O)COP(=O)(OCC(O
    C(O)CCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCC)O;
    CCCCCCCCCCCCCCC(O)OC(COC(CCCCC)O)COP(=O
    )(O)OCC(COP(=O)(O)OCC(COC(CCCCCCCCCCCC)O
    )OC(CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCC(
    O)O[C@H](COC(CCCCC)O)CO[P@@](=O)(O)OC[C@
    @H](CO[P@@](=O)(O)OC[C@@H](COC(CCCCCCCCC
    CCC)O)O[C@@H](CCCCCCCCCCCCCC)O)O; CCCCCC
    CCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCC)CO[P
    ](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](CO[C
    H](O)CCCCCCCCCCCC)O[CH](O)CCCCCCCCCCCCCC    		 CARDIOLIPIN
    16864 CDO
    CHEMBL377681
    ZINC000034016419    		 1 C23 H32 N6 O4 InChI=1S/C23H32N6O4/c24-2
    1(25)17-9-8-16(12-26-17)1
    3-28-22(32)19-7-4-10-29(1
    9)23(33)18(27-14-20(30)31
    )11-15-5-2-1-3-6-15/h4,7-
    9,12,15,18-19,27H,1-3,5-6
    ,10-11,13-14H2,(H3,24,25)
    (H,28,32)(H,30,31)/t18-,1
    9+/m1/s1;
    DSEQCUGXKCOSSU-MOPGFXCFSA-N    		 O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)
    C(NCC(=O)O)CC2CCCCC2; [H]/N=C(/c1ccc(cn1
    )CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCC
    C3)NCC(=O)O)\N; NC(=N)c1ccc(CNC(=O)[CH]2
    C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1;
    [H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(C
    C3CCCCC3)NCC(=O)O)N; NC(=N)c1ccc(CNC(=O)
    [C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O
    )=O)cn1    		 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
    16865 CDP
    CHEMBL425252
    DB04555
    ZINC000008215624    		 187 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(22-8)3-21-25(19,
    20)23-24(16,17)18/h1-2,4,
    6-8,13-14H,3H2,(H,19,20)(
    H2,10,11,15)(H2,16,17,18)
    /t4-,6-,7-,8-/m1/s1;
    ZWIADYZPOWUWEW-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[
    C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@H]2O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)C(O)C2O; C1=CN(C(=O)N=C1N)[C
    @H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O
    )OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O
    [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH
    ]2O    		 CYTIDINE-5'-DIPHOSPHATE
    16866 CDQ
    ZINC000066166930    		 10 C18 H14 Cl N O5 InChI=1S/C18H14ClNO5/c19-
    12-2-3-13-11(7-12)8-15(21
    )20(13)9-10-1-4-14-17(16(
    10)18(22)23)25-6-5-24-14/
    h1-4,7H,5-6,8-9H2,(H,22,2
    3);
    KBLBOZBAVQRJSU-UHFFFAOYSA-N    		 O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4
    =O; OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc
    4OCCOc14; c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(
    c3C(=O)O)OCCO4    		 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    16867 CDR
    DB03872    		 0 C6 H12 O3 InChI=1S/C6H12O3/c1-4-5(7
    )2-3-6(8)9-4/h4-8H,2-3H2,
    1H3/t4-,5+,6-/m1/s1;
    ZCYMCBOUZXAAJG-NGJCXOISSA-N    		 C[C@@H]1[C@H](CC[C@@H](O1)O)O; OC1C(OC(O
    )CC1)C; CC1C(CCC(O1)O)O; C[CH]1O[CH](O)C
    C[CH]1O; C[C@H]1O[C@@H](O)CC[C@@H]1O    		 (2R,5S,6R)-6-methyltetrahydro-2H-pyran-2,5-diol;
    2,3-DIDEOXYFUCOSE
    16868 CDS
    ZINC000064480331    		 2 C19 H20 N6 O5 S3 InChI=1S/C19H20N6O5S3/c1-
    9-13(33-8-21-9)4-3-10-6-3
    1-17(24-14(10)18(28)29)11
    (5-26)22-16(27)15(25-30-2
    )12-7-32-19(20)23-12/h3-5
    ,7-8,11,17,24H,6H2,1-2H3,
    (H2,20,23)(H,22,27)(H,28,
    29)/b4-3-,25-15-/t11-,17-
    /m1/s1;
    XCLKPDQELZKNLK-KRRFQGJCSA-N    		 O=CC(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(
    N2)C(=O)O)/C=C\c3scnc3C; Cc1c(scn1)C=CC2
    =C(NC(SC2)C(C=O)NC(=O)C(=NOC)c3csc(n3)N)
    C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(
    CS1)C=Cc2scnc2C)C(O)=O)c3csc(N)n3; Cc1c(
    scn1)\C=C/C2=C(N[C@H](SC2)[C@@H](C=O)NC(
    =O)/C(=N\OC)/c3csc(n3)N)C(=O)O; CO\N=C(/
    C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)\C=C/c2
    scnc2C)C(O)=O)c3csc(N)n3    		 (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHYL-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
    16869 CDT
    DB03364
    ZINC000002087309    		 3 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-12
    -3-2-4(5(9)10)8-6(7)11/h4
    H,2-3H2,1H3,(H,9,10)(H3,7
    ,8,11)/t4-/m1/s1;
    DEWDMTSMCKXBNP-SCSAIBSYSA-N    		 O=C(NC(C(=O)O)CCSC)N; CSCCC(C(=O)O)NC(=O
    )N; CSCC[C@H](C(=O)O)NC(=O)N; CSCC[C@@H]
    (NC(N)=O)C(O)=O; CSCC[CH](NC(N)=O)C(O)=O    		 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID;
    N-CARBAMYL-D-METHIONINE
    16870 CDU
    CHEMBL67158
    DB03677
    ZINC000014880861    		 2 C17 H34 N2 O InChI=1S/C17H34N2O/c1-2-3
    -4-5-6-7-8-12-15-18-17(20
    )19-16-13-10-9-11-14-16/h
    16H,2-15H2,1H3,(H2,18,19,
    20);
    LPXYBLIRYGCMPQ-UHFFFAOYSA-N    		 CCCCCCCCCCNC(=O)NC1CCCCC1; O=C(NC1CCCCC1
    )NCCCCCCCCCC    		 N-CYCLOHEXYL-N'-DECYLUREA
    16871 CDV
    CHEMBL187835
    DB01847
    ZINC000082069927    		 2 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-3(2
    )4(5(9)10)8-6(7)11/h3-4H,
    1-2H3,(H,9,10)(H3,7,8,11)
    /t4-/m1/s1;
    JDXMIYHOSFNZKO-SCSAIBSYSA-N    		 CC(C)C(C(=O)O)NC(=O)N; O=C(O)C(NC(=O)N)C
    (C)C; CC(C)[C@H](C(=O)O)NC(=O)N; CC(C)[C
    H](NC(N)=O)C(O)=O; CC(C)[C@@H](NC(N)=O)C
    (O)=O    		 3-METHYL-2-UREIDO-BUTYRIC ACID;
    N-CARBAMYL-D-VALINE
    16872 CDW
    ZINC000058632629    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-5
    -3-8(11-7-1-2-10(7)9(11)1
    3)18-6(5)4-17-19(14,15)16
    /h1-2,5-8,12H,3-4H2,(H2,1
    4,15,16)/t5-,6+,7+,8+/m0/
    s1;
    MFBBRWBWVQMJIV-LXGUWJNJSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C
    =CN3C2=O; O=C2N1C=CC1N2C3OC(C(O)C3)COP(=
    O)(O)O; C1C(C(OC1N2C3C=CN3C2=O)COP(=O)(O
    )O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)
    =O)N2[C@@H]3C=CN3C2=O; C1[C@@H]([C@H](O[
    C@H]1N2[C@@H]3C=CN3C2=O)COP(=O)(O)O)O    		 (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE
    16873 CDX
    CHEMBL1231714
    ZINC000087515510    		 2 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-7(
    15-5-10(18)13-11(19)6-15)
    2-14-3-8(16)12-9(17)4-14/
    h7H,2-6H2,1H3,(H,12,16,17
    )(H,13,18,19)/t7-/m1/s1;
    BMKDZUISNHGIBY-SSDOTTSWSA-N    		 CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2; C
    [CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2;
    C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)
    C2; O=C2NC(=O)CN(CC(N1CC(=O)NC(=O)C1)C)C
    2    		 (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE;
    ICRF-187
    16874 CDY
    DB02103
    ZINC000001614293    		 1 C10 H12 Cl N5 O2 InChI=1S/C10H12ClN5O2/c11
    -10-14-8(12)7-9(15-10)16(
    4-13-7)6-2-1-5(3-17)18-6/
    h4-6,17H,1-3H2,(H2,12,14,
    15)/t5-,6+/m0/s1;
    FNLILOONPKMGST-NTSWFWBYSA-N    		 Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N; Nc1nc(C
    l)nc2n(cnc12)[CH]3CC[CH](CO)O3; c1nc2c(n
    c(nc2n1C3CCC(O3)CO)Cl)N; Nc1nc(Cl)nc2n(c
    nc12)[C@H]3CC[C@@H](CO)O3; c1nc2c(nc(nc2
    n1[C@H]3CC[C@H](O3)CO)Cl)N    		 2-CHLORODIDEOXYADENOSINE
    16875 CDZ 1 C25 H36 O4 InChI=1S/C25H36O4/c1-15(2
    )9-10-19-22(27)20(21(26)1
    8(7)8)24(29)25(23(19)28,1
    3-11-16(3)4)14-12-17(5)6/
    h9,11-12,18,27-28H,10,13-
    14H2,1-8H3;
    UNCDMWKTFLUPHZ-UHFFFAOYSA-N    		 O=C(C1=C(O)C(=C(O)C(C1=O)(C\C=C(/C)C)C\C
    =C(/C)C)C\C=C(/C)C)C(C)C; CC(C)C(=O)C1=C
    (C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C
    )C)O; CC(C)C(=O)C1=C(O)C(=C(O)C(CC=C(C)C
    )(CC=C(C)C)C1=O)CC=C(C)C    		 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
    16876 CE 7 Ce InChI=1S/Ce/q+3;
    XQTIWNLDFPPCIU-UHFFFAOYSA-N    		 [Ce+3] CERIUM (III) ION
    16877 CE0
    ZINC000103536077    		 0 C17 H26 N6 O8 S2 InChI=1S/C17H26N6O8S2/c1-
    6-4-32-13(22-9(6)15(27)28
    )11(16(29)31-3-7(18)14(25
    )26)21-12(24)10(23-30-2)8
    -5-33-17(19)20-8/h7-8,10-
    11,13,22-23H,3-5,18H2,1-2
    H3,(H2,19,20)(H,21,24)(H,
    25,26)(H,27,28)/t7-,8+,10
    +,11-,13+/m0/s1;
    BJJLQDBWOOZXNR-HURACDMBSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(
    =O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O; C
    ON[C@H]([C@H]1CSC(=N1)N)C(=O)N[C@@H]([C@
    @H]2NC(=C(C)CS2)C(O)=O)C(=O)OC[C@H](N)C(
    O)=O; CON[CH]([CH]1CSC(=N1)N)C(=O)N[CH](
    [CH]2NC(=C(C)CS2)C(O)=O)C(=O)OC[CH](N)C(
    O)=O; CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)N
    C(=O)C(C2CSC(=N2)N)NOC)C(=O)O; O=C(O)C(N
    )COC(=O)C(NC(=O)C(NOC)C1N=C(SC1)N)C2SCC(
    =C(N2)C(=O)O)C    		 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16878 CE1
    CHEMBL501722
    ZINC000042805225    		 0 C28 H58 O9 InChI=1S/C28H58O9/c1-2-3-
    4-5-6-7-8-9-10-11-13-30-1
    5-17-32-19-21-34-23-25-36
    -27-28-37-26-24-35-22-20-
    33-18-16-31-14-12-29/h29H
    ,2-28H2,1H3;
    YYELLDKEOUKVIQ-UHFFFAOYSA-N    		 O(CCOCCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO;
    CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO    		 O-DODECANYL OCTAETHYLENE GLYCOL;
    THESIT
    16879 CE2
    DB03319    		 3 C10 H15 N2 O4 InChI=1S/C10H16N2O4/c1-10
    (2,3)7-5(8(13)12-16-7)4-6
    (11)9(14)15/h6H,4,11H2,1-
    3H3,(H,12,13)(H,14,15)/p-
    1/t6-/m0/s1;
    PIXJURSCCVBKRF-LURJTMIESA-M    		 CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3
    +]; [O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)
    (C)C; CC(C)(C)c1onc([O-])c1C[CH]([NH3+])
    C([O-])=O; CC(C)(C)c1c(c(no1)[O-])C[C@@H
    ](C(=O)[O-])[NH3+]; CC(C)(C)c1onc([O-])c
    1C[C@H]([NH3+])C([O-])=O    		 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE;
    (S)-ATPA;
    (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID
    16880 CE3
    CHEMBL1730
    DB00493
    ZINC000004468780    		 11 C16 H17 N5 O7 S2 InChI=1S/C16H17N5O7S2/c1-
    6(22)28-3-7-4-29-14-10(13
    (24)21(14)11(7)15(25)26)1
    9-12(23)9(20-27-2)8-5-30-
    16(17)18-8/h5,10,14H,3-4H
    2,1-2H3,(H2,17,18)(H,19,2
    3)(H,25,26)/b20-9-/t10-,1
    4-/m1/s1;
    GPRBEKHLDVQUJE-QSWIMTSFSA-N    		 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)
    /C(=N\OC)/c3csc(n3)N)SC1)C(=O)O; CON=C(C
    (=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)COC(
    C)=O)c3csc(N)n3; O=C(O)C=2N3C(=O)C(NC(=O
    )C(=N\OC)/c1nc(sc1)N)C3SCC=2COC(=O)C; CC
    (=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)c3csc
    (n3)N)SC1)C(=O)O; CO\N=C(/C(=O)N[C@H]1[C
    @H]2SCC(=C(N2C1=O)C(O)=O)COC(C)=O)c3csc(
    N)n3    		 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid;
    CEFOTAXIME
    16881 CE4
    ZINC000038321454    		 11 C14 H15 N5 O6 S2 InChI=1S/C14H15N5O6S2/c1-
    5-3-26-11(18-7(5)12(21)22
    )9(13(23)24)17-10(20)8(19
    -25-2)6-4-27-14(15)16-6/h
    4,9,11H,1,3H2,2H3,(H2,15,
    16)(H,17,20)(H,21,22)(H,2
    3,24)/b19-8-/t9-,11+/m0/s
    1;
    ZRDXEERHKBZJMY-KTFFUYHOSA-N    		 CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2
    N=C(C(=C)CS2)C(=O)O)C(=O)O; CON=C(C(=O)N
    [CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O)c2c
    sc(N)n2; C=C2/C(C(O)=O)=NC(C(C(O)=O)NC(/
    C(c1csc(n1)N)=N\OC)=O)SC2; CON=C(c1csc(n
    1)N)C(=O)NC(C2N=C(C(=C)CS2)C(=O)O)C(=O)O
    ; CO\N=C(/C(=O)N[C@@H]([C@H]1SCC(=C)C(=N
    1)C(O)=O)C(O)=O)c2csc(N)n2    		 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro -2H-1,3-thiazine-4-carboxylic acid;
    cefotaxime, hydrolyzed, C3'-cleaved, open, unbound form
    16882 CE5 0 C30 H52 O26 InChI=1S/C30H52O26/c31-1-
    6-11(36)12(37)18(43)27(49
    -6)54-23-8(3-33)51-29(20(
    45)14(23)39)56-25-10(5-35
    )52-30(21(46)16(25)41)55-
    24-9(4-34)50-28(19(44)15(
    24)40)53-22-7(2-32)48-26(
    47)17(42)13(22)38/h6-47H,
    1-5H2/t6-,7-,8-,9-,10-,11
    -,12+,13-,14-,15-,16-,17-
    ,18-,19-,20-,21-,22-,23-,
    24-,25-,26-,27+,28+,29+,3
    0+/m1/s1;
    FTNIPWXXIGNQQF-FFFJRYSISA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    )CO)CO)CO)CO)O)O)O)O; O(C2C(OC(OC1C(O)C(
    O)C(O)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C
    (OC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO
    ; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)
    O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[
    C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@
    @H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)
    CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O
    )[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](
    O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH]
    (O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O)O[C
    H]5CO)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@
    @H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@
    H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C
    @@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O
    [C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](
    O)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O    		 CELLOPENTAOSE
    16883 CE6 0 C36 H62 O31 InChI=1S/C36H62O31/c37-1-
    7-13(43)14(44)21(51)32(58
    -7)64-27-9(3-39)60-34(23(
    53)16(27)46)66-29-11(5-41
    )62-36(25(55)18(29)48)67-
    30-12(6-42)61-35(24(54)19
    (30)49)65-28-10(4-40)59-3
    3(22(52)17(28)47)63-26-8(
    2-38)57-31(56)20(50)15(26
    )45/h7-56H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14+,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31-,32+,33+,34
    +,35+,36+/m1/s1;
    OCIBBXPLUVYKCH-FYTDUCIRSA-N    		 O(C3C(OC(OC2C(O)C(O)C(OC1C(O)C(O)C(O)OC1
    CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(OC
    4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO; C
    (C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(
    C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC
    6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O;
    OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](
    O)[CH](O)[CH](O)O[CH]6CO)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C
    @@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)
    [C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](
    O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H
    ](O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C
    @H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[C@H](
    O)[C@@H](O)[C@@H]1O    		 CELLOHEXAOSE
    16884 CE7 0 C4 H10 N2 O4 InChI=1S/C4H10N2O4/c5-2(1
    -3(6)7)4(8,9)10/h2,8-10H,
    1,5H2,(H2,6,7)/t2-/m0/s1;
    USGVMGIFCLHDGU-REOHCLBHSA-N    		 N[C@@H](CC(N)=O)C(O)(O)O; C([C@@H](C(O)(
    O)O)N)C(=O)N; C(C(N)=O)C(N)C(O)(O)O; C(C
    (C(O)(O)O)N)C(=O)N; N[CH](CC(N)=O)C(O)(O
    )O    		 (3S)-3-amino-4,4,4-trihydroxybutanamide
    16885 CE8 0 C48 H82 O41 InChI=1S/C48H82O41/c49-1-
    9-17(57)18(58)27(67)42(76
    -9)84-35-11(3-51)78-44(29
    (69)20(35)60)86-37-13(5-5
    3)80-46(31(71)22(37)62)88
    -39-15(7-55)82-48(33(73)2
    4(39)64)89-40-16(8-56)81-
    47(32(72)25(40)65)87-38-1
    4(6-54)79-45(30(70)23(38)
    63)85-36-12(4-52)77-43(28
    (68)21(36)61)83-34-10(2-5
    0)75-41(74)26(66)19(34)59
    /h9-74H,1-8H2/t9-,10-,11-
    ,12-,13-,14-,15-,16-,17-,
    18+,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28-,29-,30
    -,31-,32-,33-,34-,35-,36-
    ,37-,38-,39-,40-,41-,42+,
    43+,44+,45+,46+,47+,48+/m
    1/s1;
    RUJILUJOOCOSRO-UNLXIWHUSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    C6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C
    (C8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O; O
    C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[C
    H]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)
    O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5
    [CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O
    )[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](
    O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[CH]
    (O)O[CH]8CO)[CH](O)[CH](O)[CH]1O; OC8C(O
    )C(O)OC(CO)C8OC7OC(CO)C(OC6OC(CO)C(OC5OC
    (C(OC4OC(C(OC3OC(CO)C(OC2OC(CO)C(OC1OC(C
    O)C(O)C(O)C1O)C(O)C2O)C(O)C3O)C(O)C4O)CO
    )C(O)C5O)CO)C(O)C6O)C(O)C7O; C([C@@H]1[C
    @H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]
    (O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O
    [C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C
    @H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H
    ]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H](
    [C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C
    @@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@
    H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)
    O)O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@
    H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C
    @@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)
    [C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](
    O)[C@@H](O)[C@@H](O[C@@H]5CO)O[C@H]6[C@H
    ](O)[C@@H](O)[C@@H](O[C@@H]6CO)O[C@H]7[C
    @H](O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8
    [C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 CELLOOCTAOSE
    16886 CE9
    CHEMBL1231723
    DB06811
    ZINC000008214662    		 0 C30 H62 O10 InChI=1S/C30H62O10/c1-2-3
    -4-5-6-7-8-9-10-11-13-32-
    15-17-34-19-21-36-23-25-3
    8-27-29-40-30-28-39-26-24
    -37-22-20-35-18-16-33-14-
    12-31/h31H,2-30H2,1H3;
    ONJQDTZCDSESIW-UHFFFAOYSA-N    		 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    ; O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCCCCCCC
    CCCC    		 DODECYL NONA ETHYLENE GLYCOL ETHER;
    POLYDOCANOL;
    THESIT
    16887 CEA 0 C3 H7 N O3 S InChI=1/C3H7NO3S/c4-2(1-8
    -7)3(5)6/h2,7H,1,4H2,(H,5
    ,6)/t2-/m0/s1/f/h5H;
    FXIRVRPOOYSARH-SNQCPAJUDD    		 O=C(O)C(N)CSO; C([C@@H](C(=O)O)N)SO; N[C
    @@H](CSO)C(O)=O; C(C(C(=O)O)N)SO; N[CH](
    CSO)C(O)=O    		 S-HYDROXY-CYSTEINE;
    CYSTEINE SULFENIC ACID
    16888 CEB
    DB07551
    ZINC000002047035    		 1 C10 H15 Cl N6 InChI=1S/C10H15ClN6/c1-4-
    10(3,6-12)17-9-15-7(11)14
    -8(16-9)13-5-2/h4-5H2,1-3
    H3,(H2,13,14,15,16,17)/t1
    0-/m0/s1;
    IUCVBFHDSFSEIK-JTQLQIEISA-N    		 CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1; Clc1nc(
    nc(n1)NC(C#N)(C)CC)NCC; CC[C@@](C)(C#N)N
    c1nc(nc(n1)Cl)NCC; CCNc1nc(Cl)nc(N[C@@](
    C)(CC)C#N)n1; CCC(C)(C#N)Nc1nc(nc(n1)Cl)
    NCC    		 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
    DG-420314
    16889 CEC 0 C3 H6 Cl N O InChI=1/C3H6ClNO/c4-1-2-5
    -3-6/h3H,1-2H2,(H,5,6)/f/
    h5H;
    BJONJCOFENHEJJ-JSWHHWTPCH    		 C(CCl)NC=O; ClCCNC=O CHLOROETHYLCARBAMOYL GROUP
    16890 CED
    DB04133
    ZINC000100033959    		 13 C14 H16 N2 O4 S2 InChI=1S/C14H16N2O4S2/c1-
    8-7-22-13(16-12(8)14(19)2
    0)10(6-17)15-11(18)5-9-3-
    2-4-21-9/h2-4,6,10,13,16H
    ,5,7H2,1H3,(H,15,18)(H,19
    ,20)/t10-,13-/m1/s1;
    SFVACKBZMIZHCK-ZWNOBZJWSA-N    		 CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
    ; O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2
    )C; CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc
    2cccs2)C(=O)O; CC1=C(N[C@H](SC1)[C@H](NC
    (=O)Cc2sccc2)C=O)C(O)=O; CC1=C(N[CH](SC1
    )[CH](NC(=O)Cc2sccc2)C=O)C(O)=O    		 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    DEGRADED CEPHALORIDINE, open form
    16891 CEE
    ZINC000001641679    		 1 C8 H9 Cl InChI=1S/C8H9Cl/c9-7-6-8-
    4-2-1-3-5-8/h1-5H,6-7H2;
    MNNZINNZIQVULG-UHFFFAOYSA-N    		 c1ccc(cc1)CCCl; ClCCc1ccccc1 (2-chloroethyl)benzene
    16892 CEF
    DB08375
    ZINC000015605562    		 52 C14 H15 N5 O5 S2 InChI=1S/C14H15N5O5S2/c1-
    6-4-25-12(18-9(6)13(22)23
    )7(3-20)16-11(21)10(19-24
    -2)8-5-26-14(15)17-8/h3,5
    ,7,12H,1,4H2,2H3,(H2,15,1
    7)(H,16,21)(H,22,23)/b19-
    10-/t7-,12-/m1/s1;
    NRYMPLKBKFIWQC-YVCCLBOHSA-N    		 CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=
    N1)C(O)=O)c2csc(N)n2; CO/N=C(/c1csc(n1)N
    )\C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O; CON
    =C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2
    )C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1SCC(=
    C)C(=N1)C(O)=O)c2csc(N)n2    		 CEFOTAXIME, C3' cleaved, open, bound form
    16893 CEG
    ZINC000058633126    		 1 C9 H14 O8 InChI=1S/C9H14O8/c1-9(8(1
    3)14)15-2-3-6(17-9)4(10)5
    (11)7(12)16-3/h3-7,10-12H
    ,2H2,1H3,(H,13,14)/t3-,4-
    ,5-,6-,7-,9+/m1/s1;
    QVVFNJUJKXWFAU-GLPGPYIRSA-N    		 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O; C[C@
    @]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@
    H](O2)O)O)O)C(=O)O; C[C]1(OC[CH]2O[CH](O
    )[CH](O)[CH](O)[CH]2O1)C(O)=O; C[C@@]1(O
    C[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    2O1)C(O)=O; O=C(O)C1(OCC2OC(O)C(O)C(O)C2
    O1)C    		 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose;
    4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE;
    4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose;
    4,6-O-[(1S)-1-carboxyethylidene]-D-glucose;
    4,6-O-[(1S)-1-carboxyethylidene]-glucose
    16894 CEH
    DB02136
    ZINC000150342633    		 1 C32 H42 N6 O13 S InChI=1S/C32H42N6O13S/c1-
    15(26(42)34-16(2)29(44)45
    )33-27(43)20(36-22(40)12-
    11-21(30(46)47)35-17(3)39
    )10-9-19-14-52-28(38-24(1
    9)31(48)49)25(32(50)51)37
    -23(41)13-18-7-5-4-6-8-18
    /h4-8,15-16,20-21,25,28,3
    8H,9-14H2,1-3H3,(H,33,43)
    (H,34,42)(H,35,39)(H,36,4
    0)(H,37,41)(H,44,45)(H,46
    ,47)(H,48,49)(H,50,51)/t1
    5-,16-,20+,21-,25+,28-/m1
    /s1;
    PEUIVMLYMKXUBF-PULJXETJSA-N    		 C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC1=C(N[C
    H](SC1)[CH](NC(=O)Cc2ccccc2)C(O)=O)C(O)=
    O)NC(=O)CC[CH](NC(C)=O)C(O)=O)C(O)=O; C[
    C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(
    N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)
    C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O
    )=O; CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCC1=C(
    NC(SC1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)N
    C(=O)CCC(C(=O)O)NC(=O)C; C[C@H](C(=O)N[C
    @H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](S
    C1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)
    NC(=O)CC[C@H](C(=O)O)NC(=O)C; O=C(O)C(NC
    (=O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C)C
    CC1=C(NC(SC1)C(NC(=O)Cc2ccccc2)C(=O)O)C(
    =O)O)C)C    		 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-( CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    CEPHALOSPORIN ANALOG
    16895 CEI
    DB04049
    ZINC000006580946    		 17 C25 H21 N3 O3 InChI=1S/C25H21N3O3/c29-2
    0-10-6-18(7-11-20)15-24(3
    1)28-25-22(14-17-4-2-1-3-
    5-17)27-23(16-26-25)19-8-
    12-21(30)13-9-19/h1-13,16
    ,29-30H,14-15H2,(H,26,28,
    31);
    CJIIERPDFZUYPI-UHFFFAOYSA-N    		 Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O
    )cc4)cc1; c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc
    3)O)NC(=O)Cc4ccc(cc4)O; O=C(Nc1ncc(nc1Cc
    2ccccc2)c3ccc(O)cc3)Cc4ccc(O)cc4    		 N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE;
    COELENTERAMIDE
    16896 CEJ
    CHEMBL224233
    ZINC000003861294    		 1 C5 H6 O2 InChI=1S/C5H6O2/c6-4-1-2-
    5(7)3-4/h1-3H2;
    LOGSONSNCYTHPS-UHFFFAOYSA-N    		 O=C1CC(=O)CC1; O=C1CCC(=O)C1; C1CC(=O)CC
    1=O    		 CYCLOPENTANE-1,3-DIONE
    16897 CEK
    CHEMBL1231733
    ZINC000034985333    		 1 C28 H23 N O7 InChI=1S/C28H23NO7/c1-14(
    30)22-18(31)12-21-28(2,26
    (22)33)24-19(32)11-20(35-
    3)23(25(24)36-21)27(34)29
    -13-16-9-6-8-15-7-4-5-10-
    17(15)16/h4-12,31-32H,13H
    2,1-3H3,(H,29,34)/t28-/m1
    /s1;
    GHOGOLYMMHFNIT-MUUNZHRXSA-N    		 CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2
    )C(=O)NCc4cccc5c4cccc5)OC)O)C)O; COc1cc(
    O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C]23C)O)c1C
    (=O)NCc4cccc5ccccc45; CC(=O)C1=C(C=C2C(C
    1=O)(c3c(cc(c(c3O2)C(=O)NCc4cccc5c4cccc5
    )OC)O)C)O; COc1cc(O)c2c(OC3=CC(=C(C(C)=O
    )C(=O)[C@@]23C)O)c1C(=O)NCc4cccc5ccccc45    		 (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-naphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide;
    (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(naphthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carbox amide
    16898 CEL
    CHEMBL118
    DB00482
    ZINC000002570895    		 12 C17 H14 F3 N3 O2 S InChI=1S/C17H14F3N3O2S/c1
    -11-2-4-12(5-3-11)15-10-1
    6(17(18,19)20)22-23(15)13
    -6-8-14(9-7-13)26(21,24)2
    5/h2-10H,1H3,(H2,21,24,25
    );
    RZEKVGVHFLEQIL-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=
    O)C(F)(F)F; Cc1ccc(cc1)c2cc(nn2c3ccc(cc3
    )S(=O)(=O)N)C(F)(F)F; O=S(=O)(c3ccc(n1nc
    (cc1c2ccc(cc2)C)C(F)(F)F)cc3)N    		 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE;
    CELECOXIB
    16899 CEM
    ZINC000033821247    		 1 C8 H11 N O5 InChI=1S/C8H11NO5/c10-4-1
    -3-9-7(8(13)14)6(12)2-5-1
    1/h1,3-7,9,12H,2H2,(H,13,
    14)/b3-1-/t6-,7+/m0/s1;
    DIQBZADGQQVQIO-WHFQOLMOSA-N    		 C(C=O)C(C(C(=O)O)NC=CC=O)O; O[CH](CC=O)[
    CH](NC=CC=O)C(O)=O; O=CCC(O)C(N\C=C/C=O)
    C(=O)O; C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O
    ; O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O    		 N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE
    16900 CEN
    ZINC000008927232    		 2 C15 H18 N2 O8 S InChI=1S/C15H18N2O8S/c1-7
    (18)25-5-8-6-26-14-11(13(
    22)17(14)12(8)15(23)24)16
    -9(19)3-2-4-10(20)21/h11,
    14H,2-6H2,1H3,(H,16,19)(H
    ,20,21)(H,23,24)/t11-,14-
    /m1/s1;
    IXUSDMGLUJZNFO-BXUZGUMPSA-N    		 CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)
    CCCC(=O)O)SC1)C(=O)O; CC(=O)OCC1=C(N2C(C
    (C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O; CC(=O)
    OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C
    2=O)C(O)=O; CC(=O)OCC1=C(N2[C@H](SC1)[C@
    H](NC(=O)CCCC(O)=O)C2=O)C(O)=O; O=C2N1C(
    =C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O    		 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID;
    GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
    16901 CEO
    ZINC000024635612    		 3 C14 H14 N2 O4 S2 InChI=1S/C14H14N2O4S2/c1-
    8-7-22-13(16-12(8)14(19)2
    0)10(6-17)15-11(18)5-9-3-
    2-4-21-9/h2-4,6,10,13H,1,
    5,7H2,(H,15,18)(H,19,20)/
    t10-,13-/m1/s1;
    FYGLCWWPHIWVKN-ZWNOBZJWSA-N    		 C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2;
    OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2scc
    c2)C=O; OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(
    =O)Cc2sccc2)C=O; C=C1CS[C@@H](N=C1C(=O)O
    )[C@@H](C=O)NC(=O)Cc2cccs2; O=CC(NC(=O)C
    c1sccc1)C2N=C(\C(=C)CS2)C(=O)O    		 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    HYDROLYZED CEPHALOTHIN
    16902 CEP
    DB03450
    ZINC000100033206    		 5 C16 H18 N2 O6 S2 InChI=1S/C16H18N2O6S2/c1-
    24-13(21)5-9-8-26-15(18-1
    4(9)16(22)23)11(7-19)17-1
    2(20)6-10-3-2-4-25-10/h2-
    4,7,11,15,18H,5-6,8H2,1H3
    ,(H,17,20)(H,22,23)/t11-,
    15-/m1/s1;
    UUWFGEKEQSCSMB-IAQYHMDHSA-N    		 COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2s
    ccc2)C=O)C(O)=O; COC(=O)CC1=C(N[CH](SC1)
    [CH](NC(=O)Cc2sccc2)C=O)C(O)=O; COC(=O)C
    C1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs
    2)C(=O)O; O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc
    2sccc2)C=O)C(=O)O; COC(=O)CC1=C(NC(SC1)C
    (C=O)NC(=O)Cc2cccs2)C(=O)O    		 CEPHALOTHIN GROUP
    16903 CEQ
    DB02265
    ZINC000169748472    		 1 C5 H14 Si InChI=1S/C5H14Si/c1-5-6(2
    ,3)4/h5H2,1-4H3;
    UKAJDOBPPOAZSS-UHFFFAOYSA-N    		 CC[Si](C)(C)C ETHYL-TRIMETHYL-SILANE
    16904 CER
    ZINC000003872002    		 24 C12 H19 N O3 InChI=1S/C12H19NO3/c1-2-3
    -4-5-6-7-8-10(14)11(15)9-
    12(13)16/h2-3,5-6,11,15H,
    4,7-9H2,1H3,(H2,13,16)/b3
    -2+,6-5+/t11-/m0/s1;
    QEPYZBPOTYDXNA-FECJWDPASA-N    		 CC=CCC=CCCC(=O)[CH](O)CC(N)=O; C/C=C/C/C
    =C/CCC(=O)[C@@H](O)CC(N)=O; C\C=C\C\C=C\
    CCC(=O)[C@H](CC(=O)N)O; CC=CCC=CCCC(=O)C
    (CC(=O)N)O; O=C(N)CC(O)C(=O)CC/C=C/C/C=C
    /C    		 (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
    CERULENIN
    16905 CES
    ZINC000103536170    		 9 C15 H17 N3 O7 S InChI=1S/C15H17N3O7S/c1-7
    -6-26-13(17-9(7)14(20)21)
    11(15(22)23)16-12(19)10(1
    8-24-2)8-4-3-5-25-8/h3-5,
    11,13,17H,6H2,1-2H3,(H,16
    ,19)(H,20,21)(H,22,23)/b1
    8-10-/t11-,13+/m0/s1;
    XTOFBDKWRLNHGR-LHLQUDMSSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(
    =N\OC)/c2ccco2)C(=O)O; CON=C(C(=O)N[CH](
    [CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2occc2;
    CO\N=C(C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C
    (O)=O)C(O)=O)\c2occc2; CC1=C(NC(SC1)C(C(
    =O)O)NC(=O)C(=NOC)c2ccco2)C(=O)O; O=C(O)
    C(NC(=O)/C(=N\OC)c1occc1)C2SCC(=C(N2)C(=
    O)O)C    		 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
    CEFUROXIME (INHIBITION FORM)
    16906 CET
    DB07552
    ZINC000002047027    		 1 C10 H15 Cl N6 InChI=1S/C10H15ClN6/c1-4-
    10(3,6-12)17-9-15-7(11)14
    -8(16-9)13-5-2/h4-5H2,1-3
    H3,(H2,13,14,15,16,17)/t1
    0-/m1/s1;
    IUCVBFHDSFSEIK-SNVBAGLBSA-N    		 CCNc1nc(Cl)nc(N[C](C)(CC)C#N)n1; Clc1nc(
    nc(n1)NC(C#N)(C)CC)NCC; CC[C@](C)(C#N)Nc
    1nc(nc(n1)Cl)NCC; CCNc1nc(Cl)nc(N[C@](C)
    (CC)C#N)n1; CCC(C)(C#N)Nc1nc(nc(n1)Cl)NC
    C    		 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE;
    DG-420315
    16907 CEU
    CHEMBL495112    		 1 C10 H18 N6 InChI=1S/C10H18N6/c1-12-8
    -7-9(14-10(11)13-8)16-5-3
    -15(2)4-6-16/h7H,3-6H2,1-
    2H3,(H3,11,12,13,14);
    ZZGIYIUKTWQYCW-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCN(C)CC2; CNc1cc(nc(n1
    )N)N2CCN(CC2)C    		 N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    16908 CEV
    ZINC000098208738    		 0 C11 H20 N2 O3 InChI=1S/C11H20N2O3/c1-2-
    16-10(14)4-3-9(12)7-8-5-6
    -13-11(8)15/h8-9H,2-7,12H
    2,1H3,(H,13,15)/t8-,9+/m0
    /s1;
    BLWBKGMLORNBPP-DTWKUNHWSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)N; CCOC(=O)CC[C@@
    H](N)C[C@@H]1CCNC1=O; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)N; CCOC(=O)CC[CH](N)C[CH]1
    CCNC1=O; O=C1NCCC1CC(N)CCC(=O)OCC    		 ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
    16909 CEW 2 C14 H19 N5 O5 S2 InChI=1S/C14H19N5O5S2/c1-
    6-4-25-12(18-9(6)13(22)23
    )7(3-20)16-11(21)10(19-24
    -2)8-5-26-14(15)17-8/h3,5
    ,7,12,14,17-18H,4,15H2,1-
    2H3,(H,16,21)(H,22,23)/b1
    9-10+/t7-,12-,14?/m1/s1;
    FAPGDVXEBFTUCY-VMCWCDDNSA-N    		 CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)C
    S1)C(O)=O)C2=CS[C@H](N)N2; O=CC(NC(=O)\C
    (=N\OC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C;
    CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(
    N2)N)C(=O)O; CON=C(C(=O)N[CH](C=O)[CH]1N
    C(=C(C)CS1)C(O)=O)C2=CS[CH](N)N2; CC1=C(
    N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CS
    C(N2)N)C(=O)O    		 (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16910 CEX 0 C30 H52 O26 InChI=1S/C30H52O26/c31-1-
    6-11(36)12(37)18(43)27(49
    -6)54-23-8(3-33)51-29(20(
    45)14(23)39)56-25-10(5-35
    )52-30(21(46)16(25)41)55-
    24-9(4-34)50-28(19(44)15(
    24)40)53-22-7(2-32)48-26(
    47)17(42)13(22)38/h6-47H,
    1-5H2/t6-,7-,8-,9-,10-,11
    -,12+,13-,14-,15-,16-,17-
    ,18-,19-,20-,21-,22-,23-,
    24-,25-,26+,27-,28-,29-,3
    0-/m1/s1;
    FTNIPWXXIGNQQF-DWTFCAFKSA-N    		 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C
    (C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O
    )CO)CO)CO)CO)O)O)O)O; C([C@@H]1[C@H]([C@
    @H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]
    ([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H](
    [C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([
    C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C
    @@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O; OC
    [CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH
    ]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O
    [CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[
    CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH]
    (O)[CH]1O; OC[C@H]1O[C@H](O[C@H]2[C@H](O
    )[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](
    O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H]
    (O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H
    ](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@H](O
    )[C@@H](O)[C@@H]1O    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranose;
    maltopentaose
    16911 CEY 0 C36 H62 O31 InChI=1S/C36H62O31/c37-1-
    7-13(43)14(44)21(51)32(58
    -7)64-27-9(3-39)60-34(23(
    53)16(27)46)66-29-11(5-41
    )62-36(25(55)18(29)48)67-
    30-12(6-42)61-35(24(54)19
    (30)49)65-28-10(4-40)59-3
    3(22(52)17(28)47)63-26-8(
    2-38)57-31(56)20(50)15(26
    )45/h7-56H,1-6H2/t7-,8-,9
    -,10-,11-,12-,13-,14+,15-
    ,16-,17-,18-,19-,20-,21-,
    22-,23-,24-,25-,26-,27-,2
    8-,29-,30-,31+,32-,33-,34
    -,35-,36-/m1/s1;
    OCIBBXPLUVYKCH-QXVNYKTNSA-N    		 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[
    C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)
    [C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O
    )[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](
    O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H]
    (O)[C@@H](O)O[C@@H]6CO)[C@H](O)[C@@H](O)
    [C@@H]1O; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O
    )OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC
    (C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)C
    O)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@H]([
    C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@
    H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H
    ]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]
    4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5
    O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O
    )O)O)CO)CO)CO)CO)CO)O)O)O)O; OC[CH]1O[CH
    ](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH
    ]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH]
    (O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH
    ](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[C
    H](O)O[CH]6CO)[CH](O)[CH](O)[CH]1O    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose;
    maltohexaose
    16912 CEZ
    ZINC000013548337    		 1 C12 H22 O12 InChI=1S/C12H22O12/c13-1-
    3(15)10(7(18)8(19)11(21)2
    2)24-12-9(20)6(17)5(16)4(
    2-14)23-12/h3-10,12-20H,1
    -2H2,(H,21,22)/t3-,4-,5-,
    6+,7-,8-,9-,10-,12+/m1/s1;
    JYTUSYBCFIZPBE-ZNLUKOTNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O
    )O)O)O)O; OC[C@@H](O)[C@@H](O[C@@H]1O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[
    C@@H](O)C(O)=O; O(C(C(C(C(O)=O)O)O)C(O)C
    O)C1OC(CO)C(O)C(C1O)O; OC[CH](O)[CH](O[C
    H]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)
    [CH](O)C(O)=O; C(C1C(C(C(C(O1)OC(C(CO)O)
    C(C(C(=O)O)O)O)O)O)O)O    		 4-O-beta-D-glucopyranosyl-D-gluconic acid;
    cellobionic acid;
    4-O-beta-D-glucosyl-D-gluconic acid;
    4-O-D-glucosyl-D-gluconic acid;
    4-O-glucosyl-D-gluconic acid
    16913 CF 0 Cf InChI=1S/Cf/q+3;
    NJOOSZZTDCOTJQ-UHFFFAOYSA-N    		 [Cf+3] CALIFORNIUM ION
    16914 CF0
    CHEMBL116838    		 0 C H3 F InChI=1S/CH3F/c1-2/h1H3;
    NBVXSUQYWXRMNV-UHFFFAOYSA-N    		 CF; FC fluoromethane;
    Fluoro methyl group
    16915 CF1
    CHEMBL522174
    ZINC000000099601    		 1 C15 H11 Cl F3 N O3 InChI=1S/C15H11ClF3NO3/c1
    -23-9-3-5-12(10(7-9)14(21
    )22)20-13-6-8(15(17,18)19
    )2-4-11(13)16/h2-7,20H,1H
    3,(H,21,22);
    FYBDCWMCUHIQSM-UHFFFAOYSA-N    		 COc1ccc(c(c1)C(=O)O)Nc2cc(ccc2Cl)C(F)(F)
    F; Clc2ccc(cc2Nc1ccc(OC)cc1C(=O)O)C(F)(F
    )F; COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C
    (O)=O    		 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxybenzoic acid
    16916 CF2
    ZINC000058661114    		 1 C25 H26 N10 O7 InChI=1S/C25H26N10O7/c1-1
    0-5-12-13(6-11(10)2)34(20
    -18(29-12)22(38)33-24(39)
    31-20)4-3-27-25(40)41-8-1
    5-14(36)7-16(42-15)35-9-2
    8-17-19(35)30-23(26)32-21
    (17)37/h5-6,9,14-16,36H,3
    -4,7-8H2,1-2H3,(H,27,40)(
    H,33,38,39)(H3,26,30,32,3
    7)/t14-,15+,16+/m0/s1;
    JIELMHTXDVQHJI-ARFHVFGLSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCNC
    (=O)OC[C@@H]4[C@H](C[C@@H](O4)n5cnc6c5N=
    C(NC6=O)N)O; Cc1cc2c(cc1C)N(C3=NC(=O)NC(
    =O)C3=N2)CCNC(=O)OCC4C(CC(O4)n5cnc6c5N=C
    (NC6=O)N)O; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C
    CNC(=O)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)c2cc1C; O=C2C3=Nc1cc(c(cc1
    N(C3=NC(=O)N2)CCNC(=O)OCC6OC(n5cnc4c5N=C
    (N)NC4=O)CC6O)C)C; Cc1cc2N=C3C(=O)NC(=O)
    N=C3N(CCNC(=O)OC[CH]4O[CH](C[CH]4O)n5cnc
    6C(=O)NC(=Nc56)N)c2cc1C    		 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
    16917 CF3
    CHEMBL113537
    DB07553
    ZINC000001553046    		 4 C15 H18 F3 N O2 InChI=1S/C15H18F3NO2/c16-
    15(17,18)13(20)10-6-1-2-7
    -11-14(21)19-12-8-4-3-5-9
    -12/h3-5,8-9H,1-2,6-7,10-
    11H2,(H,19,21);
    KRCXZGYVOZSCSF-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F; O=C
    (Nc1ccccc1)CCCCCCC(=O)C(F)(F)F; FC(F)(F)
    C(=O)CCCCCCC(=O)Nc1ccccc1    		 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
    16918 CF4
    ZINC000058638346    		 0 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c1-9-
    7-11-12(8-10(9)2)22(6-4-3
    -5-18-17(25)26)14-13(19-1
    1)15(23)21-16(24)20-14/h7
    -8,18H,3-6H2,1-2H3,(H,25,
    26)(H,21,23,24);
    PXQGNCDJBRBLMJ-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CCCC
    NC(=O)O; O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2
    )CCCCNC(=O)O)C)C; Cc1cc2N=C3C(=O)NC(=O)N
    =C3N(CCCCNC(O)=O)c2cc1C    		 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)butyl]carbamic acid
    16919 CF5
    CHEMBL1231747
    ZINC000033821249    		 1 C11 H17 N4 O8 P InChI=1S/C11H17N4O8P/c16-
    5-1-12-3-13-10-7(5)14-4-1
    5(10)11-9(18)8(17)6(23-11
    )2-22-24(19,20)21/h3-6,8-
    9,11,16-18H,1-2H2,(H,12,1
    3)(H2,19,20,21)/t5-,6-,8-
    ,9-,11-/m1/s1;
    LWLMFZVGOXTQAI-LODYRLCVSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CN
    CC2O; O=P(O)(O)OCC3OC(n2cnc1c2N=CNCC1O)C
    (O)C3O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@
    H](O3)COP(=O)(O)O)O)O)N=CNC[C@H]2O; O[CH
    ]1CNC=Nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]3O; O[C@@H]1CNC=Nc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O    		 COFORMYCIN 5'-PHOSPHATE
    16920 CF6
    CHEMBL5291038    		 1 C48 H54 Cl2 N10 O2 S2 InChI=1S/C48H54Cl2N10O2S2
    /c1-27-29(3)63-47-41(27)4
    3(33-15-19-35(49)20-16-33
    )53-37(45-57-55-31(5)59(4
    5)47)25-39(61)51-23-13-11
    -9-7-8-10-12-14-24-52-40(
    62)26-38-46-58-56-32(6)60
    (46)48-42(28(2)30(4)64-48
    )44(54-38)34-17-21-36(50)
    22-18-34/h15-22,37-38H,7-
    14,23-26H2,1-6H3,(H,51,61
    )(H,52,62)/t37-,38-/m0/s1;
    VFGPQYYCEGAFLY-UWXQCODUSA-N    		 Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCCCN
    C(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)
    sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C; C
    c1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCC
    CCCCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(
    =N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Cc1sc
    2n3c(C)nnc3[CH](CC(=O)NCCCCCCCCCCNC(=O)C
    [CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C
    )nnc47)N=C(c8ccc(Cl)cc8)c2c1C; Cc1c(sc-2
    c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCC
    CNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(
    =N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Clc1c
    cc(cc1)C=2c8c(n7c(C(N=2)CC(=O)NCCCCCCCCC
    CNC(=O)CC3N=C(c5c(n4c3nnc4C)sc(c5C)C)c6c
    cc(cc6)Cl)nnc7C)sc(c8C)C    		 N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
    16921 CF7 2 C28 H29 Cl N6 O5 InChI=1S/C28H29ClN6O5/c1-
    16(2)35-23-8-7-19(11-21(2
    3)26(37)34(28(35)39)14-17
    -3-4-17)32-27(38)33-9-10-
    40-24(15-33)25(36)31-20-6
    -5-18(13-30)22(29)12-20/h
    5-8,11-12,16-17,24H,3-4,9
    -10,14-15H2,1-2H3,(H,31,3
    6)(H,32,38)/t24-/m1/s1;
    QUTSLTZISBFEOJ-XMMPIXPASA-N    		 CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O
    )N4CCO[C@H](C4)C(=O)Nc5ccc(c(c5)Cl)C#N;
    CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4C
    CO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13
    ; c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C
    #N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O
    ; CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N
    4CCO[CH](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc1
    3; CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC
    (=O)N4CCOC(C4)C(=O)Nc5ccc(c(c5)Cl)C#N    		 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide
    16922 CF8
    CHEMBL4128221    		 1 C20 H16 O2 S InChI=1S/C20H16O2S/c21-20
    (22)19(23)13-18-8-4-3-7-1
    7(18)12-14-9-10-15-5-1-2-
    6-16(15)11-14/h1-11,13,23
    H,12H2,(H,21,22)/b19-13-;
    LALSQKFPBIDRFB-UYRXBGFRSA-N    		 c1ccc2cc(ccc2c1)Cc3ccccc3C=C(C(=O)O)S; O
    C(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2; c1cc
    c2cc(ccc2c1)Cc3ccccc3/C=C(/C(=O)O)\S; OC
    (=O)/C(S)=C/c1ccccc1Cc2ccc3ccccc3c2    		 (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
    16923 CF9
    CHEMBL3088232
    ZINC000095920798    		 1 C18 H9 N O6 InChI=1S/C18H9NO6/c20-17(
    10-4-6-11(7-5-10)19(22)23
    )24-14-8-9-15-16-12(14)2-
    1-3-13(16)18(21)25-15/h1-
    9H;
    JZRRRFGHBXIXDI-UHFFFAOYSA-N    		 c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc
    4)[N+](=O)[O-]; [O-][N+](=O)c1ccc(cc1)C(
    =O)Oc2ccc4OC(=O)c3cccc2c34; [O-][N+](=O)
    c1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34    		 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate
    16924 CFA
    CHEMBL367623
    ZINC000000057143    		 8 C8 H6 Cl2 O3 InChI=1S/C8H6Cl2O3/c9-5-1
    -2-7(6(10)3-5)13-4-8(11)1
    2/h1-3H,4H2,(H,11,12);
    OVSKIKFHRZPJSS-UHFFFAOYSA-N    		 OC(=O)COc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)Cl)
    OCC(=O)O; Clc1cc(Cl)ccc1OCC(=O)O    		 (2,4-DICHLOROPHENOXY)ACETIC ACID;
    2,4-DICHLOROPHENOXYACETIC ACID
    16925 CFB
    CHEMBL1750
    DB00631
    ZINC000003798247    		 10 C10 H11 Cl F N5 O3 InChI=1S/C10H11ClFN5O3/c1
    1-10-15-7(13)5-8(16-10)17
    (2-14-5)9-4(12)6(19)3(1-1
    8)20-9/h2-4,6,9,18-19H,1H
    2,(H2,13,15,16)/t3-,4+,6-
    ,9-/m1/s1;
    WDDPHFBMKLOVOX-AYQXTPAHSA-N    		 Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@
    @H](O)[C@@H]3F; c1nc2c(nc(nc2n1C3C(C(C(O
    3)CO)O)F)Cl)N; Nc1nc(Cl)nc2n(cnc12)[CH]3
    O[CH](CO)[CH](O)[CH]3F; Clc1nc(c2ncn(c2n
    1)C3OC(C(O)C3F)CO)N; c1nc2c(nc(nc2n1[C@H
    ]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N    		 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE;
    CLOFARABINE
    16926 CFC 2 C14 H15 Fe N O3 InChI=1S/C8H10NO.C6H5O2.F
    e/c1-9(2)8(10)7-5-3-4-6-7
    ;7-6(8)5-3-1-2-4-5;/h3-6H
    ,1-2H3;1-4H,(H,7,8);;
    QUKRDAUIFVLNSE-UHFFFAOYSA-N    		 CN(C)C(=O)C12C3[Fe]1456789(C3C4C52)C1C6C
    7C8(C91)C(=O)O; CN(C)C(=O)C12[C@@H]3[Fe]
    1456789([C@@H]3[C@H]4[C@H]52)[C@H]1[C@@H
    ]6[C@@H]7C8([C@@H]91)C(=O)O; [Fe]|1|2|3|
    4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|4
    9)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|
    8%10)C(=O)N(C)C    		 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
    16927 CFD
    ZINC000058632636    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(7(
    3)9)4-6(2)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/b5-4
    +/t6-,7-/m1/s1;
    LUYKEALMMZKHMP-XIMOZBJHSA-N    		 C[C@@H](N)/C(C)=C/[C@@H](C)C(O)=O; C[C@H
    ](/C=C(\C)/[C@@H](C)N)C(=O)O; C[CH](N)C(
    C)=C[CH](C)C(O)=O; O=CC(\C=C(/C)C(N)C)C;
    CC(C=C(C)C(C)N)C(=O)O    		 (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
    16928 CFE
    CHEMBL284483
    ZINC000004095697    		 2 C11 H16 N4 O5 InChI=1S/C11H16N4O5/c16-2
    -6-8(18)9(19)11(20-6)15-4
    -14-7-5(17)1-12-3-13-10(7
    )15/h3-6,8-9,11,16-19H,1-
    2H2,(H,12,13)/t5-,6-,8-,9
    -,11-/m1/s1;
    YOOVTUPUBVHMPG-LODYRLCVSA-N    		 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O; c1n
    c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)
    O)N=CNC[C@H]2O; OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)n2cnc3[C@H](O)CNC=Nc23; OC[CH]1O
    [CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23    		 (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol;
    Coformycin
    16929 CFF
    CHEMBL113
    DB00201
    ZINC000000001084    		 235 C8 H10 N4 O2 InChI=1S/C8H10N4O2/c1-10-
    4-9-6-5(10)7(13)12(3)8(14
    )11(6)2/h4H,1-3H3;
    RYYVLZVUVIJVGH-UHFFFAOYSA-N    		 Cn1cnc2N(C)C(=O)N(C)C(=O)c12; O=C2N(c1nc
    n(c1C(=O)N2C)C)C; Cn1cnc2c1C(=O)N(C(=O)N
    2C)C    		 CAFFEINE;
    3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
    16930 CFG 2 C23 H27 N3 O5 Si InChI=1S/C23H27N3O5Si/c1-
    26(23(29)19-14-20(27)25-3
    1-19)21(15-6-10-17(30-2)1
    1-7-15)22(28)24-16-8-12-1
    8(13-9-16)32(3,4)5/h6-14,
    21H,1-5H3,(H,24,28)(H,25,
    27)/t21-/m1/s1;
    RQLIWGALGGOPGM-OAQYLSRUSA-N    		 CN(C(c1ccc(cc1)OC)C(=O)Nc2ccc(cc2)[Si](C
    )(C)C)C(=O)C3=CC(=O)NO3; CN([C@H](c1ccc(
    cc1)OC)C(=O)Nc2ccc(cc2)[Si](C)(C)C)C(=O)
    C3=CC(=O)NO3; COc1ccc(cc1)[CH](N(C)C(=O)
    C2=CC(=O)NO2)C(=O)Nc3ccc(cc3)[Si](C)(C)C
    ; COc1ccc(cc1)[C@@H](N(C)C(=O)C2=CC(=O)N
    O2)C(=O)Nc3ccc(cc3)[Si](C)(C)C; c3cc(C(C
    (=O)Nc1ccc(cc1)[Si](C)(C)C)N(C)C(C2=CC(=
    O)NO2)=O)ccc3OC    		 N-[(1R)-1-(4-methoxyphenyl)-2-oxo-2-{[4-(trimethylsilyl)phenyl]amino}ethyl]-N-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
    16931 CFH
    CHEMBL1231750
    ZINC000003860857    		 15 C3 H2 F6 O InChI=1S/C3H2F6O/c4-2(5,6
    )1(10)3(7,8)9/h1,10H;
    BYEAHWXPCBROCE-UHFFFAOYSA-N    		 OC(C(F)(F)F)C(F)(F)F; C(C(F)(F)F)(C(F)(F
    )F)O; FC(F)(F)C(O)C(F)(F)F    		 1,1,1,3,3,3-hexafluoropropan-2-ol
    16932 CFI
    CHEMBL388471
    ZINC000012358639    		 4 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c9-7-8(
    10)6-4-2-1-3-5-6/h1-5,10H;
    DAHPIMYBWVSMKQ-UHFFFAOYSA-N    		 O=NN(O)c1ccccc1; c1ccc(cc1)N(N=O)O; ON(N
    =O)c1ccccc1    		 1-hydroxy-2-oxo-1-phenylhydrazine
    16933 CFJ 2 C25 H26 Cl N5 O4 InChI=1S/C25H26ClN5O4/c1-
    4-30-21-9-8-17(12-19(21)2
    4(34)31(5-2)25(30)35)28-2
    2(32)10-15(3)11-23(33)29-
    18-7-6-16(14-27)20(26)13-
    18/h6-9,12-13,15H,4-5,10-
    11H2,1-3H3,(H,28,32)(H,29
    ,33)/t15-/m0/s1;
    BOZDOTVXHRNQKE-HNNXBMFYSA-N    		 N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(
    c(cc2)C#N)Cl)c3)=O)CC)=O)CC; CCN1c2ccc(c
    c2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc
    (c(c3)Cl)C#N; CCN1C(=O)N(CC)c2ccc(NC(=O)
    C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
    ; CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(
    =O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O; CCN1c2ccc
    (cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)
    Nc3ccc(c(c3)Cl)C#N    		 (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
    16934 CFK
    CHEMBL1831214    		 1 C12 H11 N3 O2 S InChI=1S/C12H11N3O2S/c13-
    11(16)10-8(15-12(14)17)6-
    9(18-10)7-4-2-1-3-5-7/h1-
    6H,(H2,13,16)(H3,14,15,17
    );
    HKWYRLYHYBFHLL-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(c(s2)C(=O)N)NC(=O)N; NC(=
    O)Nc1cc(sc1C(N)=O)c2ccccc2; O=C(c1sc(cc1
    NC(=O)N)c2ccccc2)N    		 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
    16935 CFL
    ZINC000013516862    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)13-2-1-5(11)12-9(
    13)15/h1-2,4,6-8,14H,3H2,
    (H2,11,12,15)(H2,16,17,18
    )/t4-,6+,7-,8-/m1/s1;
    KTAATIGPZHTGOP-PXBUCIJWSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2F; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)F; C1=CN(C(=O)N=C1N)[
    C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O
    )F; O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(
    O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@@H]2F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one;
    2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16936 CFM 30 Fe7 Mo S9 InChI=1S/7Fe.Mo.9S;
    UZRXIPMKRKMLQF-UHFFFAOYSA-N    		 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6
    [S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48; S1[Fe]S[F
    e]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2    		 FE-MO-S CLUSTER
    16937 CFN 12 Fe7 Mo N S9 InChI=1S/7Fe.Mo.N.9S;
    OSSJGSCTDHHOOW-UHFFFAOYSA-N    		 [N-5]|1|2|3|4|5|[Fe]6|7S[Fe]|8|1S9|[Fe]%
    10|2S[Fe]%11|3|S6[Mo]%12|S%11[Fe]|4(S[Fe
    ]%13|5|S%10[Fe]9S|8%13)S|7%12; N12345[Fe
    ]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7
    [Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12    		 FE(7)-MO-S(9)-N CLUSTER
    16938 CFO 7 Cl Fe2 O InChI=1S/ClH.2Fe.O/h1H;;;
    /q;;+1;/p-1;
    KBTPJIQAZMMQJH-UHFFFAOYSA-M    		 Cl[Fe]O[Fe]; O([Fe])[Fe]Cl CHLORO DIIRON-OXO MOIETY
    16939 CFP
    DB03520
    ZINC000006585256    		 1 C5 H2 Cl F N4 InChI=1S/C5H2ClFN4/c6-3-2
    -4(9-1-8-2)11-5(7)10-3/h1
    H,(H,8,9,10,11);
    UNRIYCIDCQDGQE-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(nc(n2)F)Cl; Fc1nc(Cl)c2nc
    [nH]c2n1; Fc2nc1c(ncn1)c(Cl)n2    		 6-CHLORO-2-FLUOROPURINE
    16940 CFQ
    DB07555    		 12 C13 H19 As F3 N O3 InChI=1S/C13H19AsF3NO3/c1
    -14(2,3)8-9-21-12(13(15,1
    6)17)10-6-4-5-7-11(10)18(
    19)20/h4-7,12H,8-9H2,1-3H
    3,(H,19,20)/q+2/t12-/m0/s
    1;
    LUSVMAVUPPIHKA-LBPRGKRZSA-N    		 C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)
    C(F)(F)F; C[As+](C)(C)CCOC(c1ccccc1[N+](
    =O)O)C(F)(F)F; C[As+](C)(C)CCO[C@@H](c1c
    cccc1[N+](O)=O)C(F)(F)F; FC(F)(F)C(OCC[A
    s+](C)(C)C)c1ccccc1[N+](=O)O; C[As+](C)(
    C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F    		 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
    16941 CFS 0 C11 H19 F2 N O3 InChI=1S/C11H19F2NO3/c12-
    11(13,10(16)17)9(15)8(14)
    6-7-4-2-1-3-5-7/h7-9,15H,
    1-6,14H2,(H,16,17)/t8-,9+
    /m0/s1;
    VHRXHECRJSYLDR-DTWKUNHWSA-N    		 N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(O)=O
    ; O=C(O)C(F)(F)C(O)C(N)CC1CCCCC1; N[CH](
    CC1CCCCC1)[CH](O)C(F)(F)C(O)=O; C1CCC(CC
    1)C[C@@H]([C@H](C(C(=O)O)(F)F)O)N; C1CCC
    (CC1)CC(C(C(C(=O)O)(F)F)O)N    		 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC ACID
    16942 CFT
    ZINC000058632420    		 0 C H F3 InChI=1S/CHF3/c2-1(3)4/h1
    H;
    XPDWGBQVDMORPB-UHFFFAOYSA-N    		 FC(F)F; C(F)(F)F TRIFLUOROMETHANE
    16943 CFU
    ZINC000103536266    		 2 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -4-17-9(12-8(5)10(15)16)7
    (3-13)11-6(2)14/h3,7,9,12
    H,4H2,1-2H3,(H,11,14)(H,1
    5,16)/t7-,9-/m1/s1;
    POOBXVPMJBGTRO-VXNVDRBHSA-N    		 CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O;
    CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O; O=CC
    (NC(=O)C)C1SCC(=C(C(=O)O)N1)C; CC1=C(N[C
    @H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O; CC(=O
    )N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O    		 (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16944 CFV
    ZINC000028762983    		 1 C8 H14 N3 O6 P InChI=1S/C8H14N3O6P/c9-7-
    1-2-11(8(13)10-7)3-6(4-12
    )17-5-18(14,15)16/h1-2,6,
    12H,3-5H2,(H2,9,10,13)(H2
    ,14,15,16)/t6-/m1/s1;
    VWFCHDSQECPREK-ZCFIWIBFSA-N    		 C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O; C1=C
    N(C(=O)N=C1N)C[C@H](CO)OCP(=O)(O)O; NC1=
    NC(=O)N(C[CH](CO)OC[P](O)(O)=O)C=C1; NC1
    =NC(=O)N(C[C@H](CO)OC[P](O)(O)=O)C=C1; O
    =C1N=C(C=CN1CC(OCP(=O)(O)O)CO)N    		 [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
    16945 CFX
    CHEMBL996
    DB01331
    ZINC000003830449    		 1 C16 H17 N3 O7 S2 InChI=1S/C16H17N3O7S2/c1-
    25-16(18-10(20)5-9-3-2-4-
    27-9)13(23)19-11(12(21)22
    )8(6-26-15(17)24)7-28-14(
    16)19/h2-4,14H,5-7H2,1H3,
    (H2,17,24)(H,18,20)(H,21,
    22)/t14-,16+/m1/s1;
    WZOZEZRFJCJXNZ-ZBFHGGJFSA-N    		 CO[C]1(NC(=O)Cc2sccc2)[CH]3SCC(=C(N3C1=O
    )C(O)=O)COC(N)=O; COC1(C2N(C1=O)C(=C(CS2
    )COC(=O)N)C(=O)O)NC(=O)Cc3cccs3; CO[C@]1
    (NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)
    =O)COC(N)=O; CO[C@@]1([C@@H]2N(C1=O)C(=C
    (CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3; O=C
    2N1C(=C(CSC1C2(OC)NC(=O)Cc3sccc3)COC(=O)
    N)C(=O)O    		 CEFOXITIN
    16946 CFY
    ZINC000098208740    		 0 C23 H22 N4 O5 S InChI=1S/C23H22N4O5S/c24-
    19(11-14-4-2-1-3-5-14)23(
    32)26-18(13-33-23)21-25-1
    7(22(31)27(21)12-20(29)30
    )10-15-6-8-16(28)9-7-15/h
    1-10,19,28,32H,11-13,24H2
    ,(H,29,30)/b17-10-/t19-,2
    3+/m0/s1;
    XPQLTRRXETWBBT-IGJXYHSOSA-N    		 N[CH](Cc1ccccc1)[C]2(O)SCC(=N2)C3=NC(=Cc
    4ccc(O)cc4)C(=O)N3CC(O)=O; c1ccc(cc1)CC(
    C2(N=C(CS2)C3=NC(=Cc4ccc(cc4)O)C(=O)N3CC
    (=O)O)O)N; O=C(O)CN1C(=O)C(\N=C1C2=NC(O)
    (SC2)C(N)Cc3ccccc3)=C\c4ccc(O)cc4; c1ccc
    (cc1)C[C@@H]([C@@]2(N=C(CS2)C3=N/C(=C\c4
    ccc(cc4)O)/C(=O)N3CC(=O)O)O)N; N[C@@H](C
    c1ccccc1)[C@@]2(O)SCC(=N2)C3=NC(=C\c4ccc
    (O)cc4)/C(=O)N3CC(O)=O    		 [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    CHROMOPHORE (PHE-CYS-TYR-GLY)
    16947 CFZ
    CHEMBL1231760
    ZINC000058633383    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)13-2-1-5(11)12-9(
    13)15/h1-2,4,6-8,14H,3H2,
    (H2,11,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    KTAATIGPZHTGOP-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2F; O=P(O)(O)OCC2OC(N1C(=O)
    N=C(N)C=C1)C(F)C2O; C1=CN(C(=O)N=C1N)C2C
    (C(C(O2)COP(=O)(O)O)O)F; NC1=NC(=O)N(C=C
    1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]2F; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C
    @@H]([C@H](O2)COP(=O)(O)O)O)F    		 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
    16948 CG
    CHEMBL65789
    ZINC000100023874    		 4 C11 H14 N6 InChI=1S/C11H14N6/c12-10(
    13)8-3-1-2-7-6(8)4-5-9(7)
    16-17-11(14)15/h1-3H,4-5H
    2,(H3,12,13)(H4,14,15,17)
    /b16-9+;
    CYPGNVSXMAUSJY-CXUHLZMHSA-N    		 [N@H]=C(c1cccc\2c1CCC/2=N/NC(=[N@H])N)N;
    NC(=N)NN=C1CCc2c(cccc12)C(N)=N; c1cc2c(
    c(c1)C(=N)N)CCC2=NNC(=N)N; NC(=N)N/N=C/1
    CCc2c(cccc/12)C(N)=N    		 4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
    16949 CG0 1 C14 H24 N6 InChI=1S/C14H24N6/c1-3-11
    -12(16-10-4-5-10)17-14(15
    )18-13(11)20-8-6-19(2)7-9
    -20/h10H,3-9H2,1-2H3,(H3,
    15,16,17,18);
    UGBSJHLIBQEGBQ-UHFFFAOYSA-N    		 CCc1c(nc(nc1N2CCN(CC2)C)N)NC3CC3; CCc1c(
    NC2CC2)nc(N)nc1N3CCN(C)CC3    		 N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    16950 CG1
    ZINC000058633385    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-2
    2-25(20,21)23-2-4-6(17)7(
    18)10(24-4)16-3-13-5-8(16
    )14-11(12)15-9(5)19/h3-4,
    6-7,10,17-18H,2H2,1H3,(H,
    20,21)(H3,12,14,15,19)/t4
    -,6-,7-,10-/m1/s1;
    CTLHMSXPFVHJEK-KQYNXXCUSA-N    		 COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O
    )N)O)O; CO[P@@](=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O; CO
    [P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2c
    nc3C(=O)NC(=Nc23)N; CO[P@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=
    Nc23)N; O=P(O)(OC)OCC3OC(n2cnc1c2N=C(N)N
    C1=O)C(O)C3O    		 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine
    16951 CG2
    DB03638    		 1 C19 H25 N8 O12 P InChI=1S/C19H25N8O12P/c20
    -8-1-2-26(19(33)23-8)17-1
    3(11(30)6(3-28)37-17)39-4
    0(34,35)36-4-7-10(29)12(3
    1)16(38-7)27-5-22-9-14(27
    )24-18(21)25-15(9)32/h1-2
    ,5-7,10-13,16-17,28-31H,3
    -4H2,(H,34,35)(H2,20,23,3
    3)(H3,21,24,25,32)/t6-,7-
    ,10-,11-,12-,13-,16-,17-/
    m1/s1;
    QZDUXDLOEVJGDG-VMIOUTBZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4
    N5C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N; c1
    nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P
    @@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5
    C=CC(=NC5=O)N)CO)O)O)O)N=C(NC2=O)N; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)
    (=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C
    =CC(=NC5=O)N)[C@@H](O)[C@H]3O; O=C1N=C(N
    )C=CN1C5OC(CO)C(O)C5OP(=O)(O)OCC4OC(n3cn
    c2c3N=C(N)NC2=O)C(O)C4O; NC1=Nc2n(cnc2C(
    =O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](
    O)[CH](CO)O[CH]4N5C=CC(=NC5=O)N)[CH](O)[
    CH]3O    		 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
    16952 CG3 1 C6 H6 N O3 InChI=1S/C6H5NO3/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,(H-
    ,8,9,10)/p+1;
    CQQWRROYUSGJIU-UHFFFAOYSA-O    		 Oc1ccccc1[N+](O)=O; O=[N+](O)c1ccccc1O;
    c1ccc(c(c1)[N+](=O)O)O    		 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM
    16953 CG4
    CHEMBL3264995
    ZINC000098208741    		 1 C28 H23 N5 O5 InChI=1S/C28H23N5O5/c1-37
    -23-11-10-21(15-24(23)38-
    2)30-25-26-29-12-13-33(26
    )16-22(32-25)18-4-3-5-19(
    14-18)27(34)31-20-8-6-17(
    7-9-20)28(35)36/h3-16H,1-
    2H3,(H,30,32)(H,31,34)(H,
    35,36);
    VCLOZUGEZMWXFF-UHFFFAOYSA-N    		 COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)N
    c5ccc(cc5)C(O)=O)cc1OC; COc1ccc(cc1OC)Nc
    2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)
    C(=O)O; O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2n
    c(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5    		 4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
    16954 CG5 3 C35 H34 F N5 O5 InChI=1S/C35H34FN5O5/c1-1
    9(2)34-31(32(39-46-34)21-
    4-8-23(36)9-5-21)22-12-13
    -37-30(14-22)38-35(44)26-
    15-25(20-6-10-24(45-3)11-
    7-20)27-16-40-18-29(42)33
    (43)28(40)17-41(26)27/h4-
    15,19,28-29,33,42-43H,16-
    18H2,1-3H3,(H,37,38,44)/t
    28-,29+,33-/m1/s1;
    VRODZCFGQSWGFE-ZLWRCJDJSA-N    		 COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)C
    N4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)c
    c7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F)c3c
    cnc(c3)NC(=O)c4cc(c5n4C[C@@H]6[C@H]([C@H
    ](CN6C5)O)O)c7ccc(cc7)OC; COc1ccc(cc1)c2
    cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C
    (=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
    ; CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)N
    C(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7
    )OC    		 (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
    16955 CG6
    ZINC000005395370    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-2(8)
    3(5)4(6)7/h2-3,8H,5H2,1H3
    ,(H,6,7)/t2-,3+/m1/s1;
    TYEIDAYBPNPVII-GBXIJSLDSA-N    		 C[C@H]([C@@H](C(=O)O)N)S; C[C@@H](S)[C@H
    ](N)C(O)=O; CC(C(C(=O)O)N)S; C[CH](S)[CH
    ](N)C(O)=O    		 beta-Methyl-Cysteine
    16956 CG7
    CHEMBL3890052    		 6 C26 H18 Cl N3 O4 InChI=1S/C26H18ClN3O4/c1-
    14-6-11-17(12-19(14)25(32
    )33)34-26-28-21-13-20(27)
    23(29-24(21)30-26)16-9-7-
    15(8-10-16)18-4-2-3-5-22(
    18)31/h2-13,31H,1H3,(H,32
    ,33)(H,28,29,30);
    MEZQZPGDJJEQPZ-UHFFFAOYSA-N    		 OC(c1cc(ccc1C)Oc2nc3c(n2)cc(Cl)c(n3)c4cc
    c(cc4)c5c(cccc5)O)=O; Cc1ccc(cc1C(=O)O)O
    c2[nH]c3cc(c(nc3n2)c4ccc(cc4)c5ccccc5O)C
    l; Cc1ccc(Oc2[nH]c3cc(Cl)c(nc3n2)c4ccc(c
    c4)c5ccccc5O)cc1C(O)=O    		 5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
    16957 CG8
    CHEMBL4075364    		 3 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-13
    -2-5-7(4-13)14(3-6(11)9(1
    6)17)10(18)12-8(5)15/h6H,
    2-4,11H2,1H3,(H,16,17)(H,
    12,15,18)/t6-/m0/s1;
    BJXZWHLUHLDGNK-LURJTMIESA-N    		 CN1CC2=C(C1)C(=O)NC(=O)N2C[C@H](N)C(O)=O
    ; CN1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)
    O)N; CN1CC2=C(C1)N(C(=O)NC2=O)CC(C(=O)O)
    N; CN1CC2=C(C1)C(=O)NC(=O)N2C[CH](N)C(O)
    =O    		 (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
    16958 CG9
    CHEMBL3265032
    DB12121
    ZINC000098208742    		 2 C23 H21 N7 O InChI=1S/C23H21N7O/c1-2-1
    7-14-25-28-20(17)13-16(1)
    21-15-30-8-7-24-23(30)22(
    27-21)26-18-3-5-19(6-4-18
    )29-9-11-31-12-10-29/h1-8
    ,13-15H,9-12H2,(H,25,28)(
    H,26,27);
    XSMSNFMDVXXHGJ-UHFFFAOYSA-N    		 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c
    4)N6CCOCC6; n2cc1ccc(cc1n2)c4nc(c3nccn3c
    4)Nc6ccc(N5CCOCC5)cc6; C1CN(CCO1)c2ccc(N
    c3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2    		 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
    16959 CGA 0 C7 H11 N O6 InChI=1S/C7H11NO6/c8-4(7(
    12)13)1-2-6(11)14-3-5(9)1
    0/h4H,1-3,8H2,(H,9,10)(H,
    12,13);
    ICGBNHCVKQCJHW-UHFFFAOYSA-N    		 O=C(O)COC(=O)CCC(C(=O)O)N; C(CC(=O)OCC(=
    O)O)C(C(=O)O)N; NC(CCC(=O)OCC(O)=O)C(O)=
    O    		 CARBOXYMETHYLATED GLUTAMIC ACID
    16960 CGB
    CHEMBL526330
    DB04658
    ZINC000012504453    		 4 C7 H13 N O4 InChI=1S/C7H13NO4/c9-4-3-
    1-2-7(12,8-3)6(11)5(4)10/
    h3-6,8-12H,1-2H2/t3-,4+,5
    -,6+,7-/m1/s1;
    FXFBVZOJVHCEDO-IBISWUOJSA-N    		 O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2; O[
    C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N
    2; C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2
    )O)O)O)O; C1CC2(C(C(C(C1N2)O)O)O)O; OC12
    NC(CC1)C(O)C(O)C2O    		 CALYSTEGINE B2;
    (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL
    16961 CGD
    CHEMBL276936
    ZINC000000395576    		 1 C7 H5 N O S InChI=1S/C7H5NOS/c9-7-8-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H,8,9);
    YEDUAINPPJYDJZ-UHFFFAOYSA-N    		 c1ccc2c(c1)sc(O)n2; c1ccc2c(c1)nc(s2)O;
    Oc1sc2ccccc2n1    		 1,3-benzothiazol-2-ol
    16962 CGE
    CHEMBL1771
    DB00758
    ZINC000034781704    		 5 C16 H16 Cl N O2 S InChI=1S/C16H16ClNO2S/c1-
    20-16(19)15(12-4-2-3-5-13
    (12)17)18-8-6-14-11(10-18
    )7-9-21-14/h2-5,7,9,15H,6
    ,8,10H2,1H3/t15-/m0/s1;
    GKTWGGQPFAXNFI-HNNXBMFYSA-N    		 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl;
    COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2;
    COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2; Cl
    c1ccccc1C(N3CCc2sccc2C3)C(=O)OC; COC(=O)
    [CH](N1CCc2sccc2C1)c3ccccc3Cl    		 Clopidogrel;
    methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
    16963 CGF
    DB03286    		 1 C7 H14 N4 O6 InChI=1S/C7H14N4O6/c8-6(1
    6)7(10-11-9)5(15)4(14)3(1
    3)2(1-12)17-7/h2-6,12-16H
    ,1,8H2/t2-,3-,4+,5-,6?,7+
    /m1/s1;
    LAKOUYZWWLMCSL-JBFGQTLDSA-N    		 N[CH](O)[C]1(O[CH](CO)[CH](O)[CH](O)[CH]
    1O)N=[N+]=[N-]; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@](O1)(C(N)O)N=[N+]=[N-])O)O)O)O;
    [N-]=[N+]=N/C1(OC(C(O)C(O)C1O)CO)C(O)N;
    C(C1C(C(C(C(O1)(C(N)O)N=[N+]=[N-])O)O)O)
    O; N[C@H](O)[C@]1(O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O)N=[N+]=[N-]    		 C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
    16964 CGG
    ZINC000003947475    		 1 C16 H18 O9 InChI=1S/C16H18O9/c17-9-3
    -1-8(5-10(9)18)2-4-13(20)
    25-12-7-16(24,15(22)23)6-
    11(19)14(12)21/h1-5,11-12
    ,14,17-19,21,24H,6-7H2,(H
    ,22,23)/b4-2+/t11-,12+,14
    -,16-/m0/s1;
    CWVRJTMFETXNAD-FWCWNIRPSA-N    		 O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc
    (O)c(O)c2)[C@H]1O)C(O)=O; c1cc(c(cc1C=CC
    (=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O; c1cc(c
    (cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@@H]([C@
    @H]2O)O)(C(=O)O)O)O)O; O[CH]1C[C](O)(C[C
    H](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O    		 Chlorogenic acid
    16965 CGH
    ZINC000019092970    		 0 C9 H17 N O2 InChI=1S/C9H17NO2/c11-9(1
    2)7-10-8-5-3-1-2-4-6-8/h8
    ,10H,1-7H2,(H,11,12);
    NPLBBQAAYSJEMO-UHFFFAOYSA-N    		 OC(=O)CNC1CCCCCC1; O=C(O)CNC1CCCCCC1; C1
    CCCC(CC1)NCC(=O)O    		 N-cycloheptylglycine
    16966 CGI
    CHEMBL5204869    		 2 C18 H13 Cl N4 O InChI=1S/C18H13ClN4O/c19-
    12-1-5-14(6-2-12)24-15-7-
    3-13(4-8-15)23-18-16-9-10
    -20-17(16)21-11-22-18/h1-
    11H,(H2,20,21,22,23);
    RWRSKMSFZCQDMQ-UHFFFAOYSA-N    		 Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
    ; c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)
    Cl    		 ~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    16967 CGJ
    CHEMBL4587486    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-8-1
    2-13-11-7-15-6-9-4-2-3-5-
    10(9)14(8)11/h2-5H,6-7H2,
    1H3;
    HEEIZXCFEVISIX-UHFFFAOYSA-N    		 Cc1nnc2COCc3ccccc3n12; C2OCc1nnc(n1c3c2c
    ccc3)C; Cc1nnc2n1-c3ccccc3COC2    		 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
    16968 CGK
    ZINC000098208743    		 2 C19 H27 N5 O16 P2 S InChI=1S/C19H27N5O16P2S/c
    20-15-10-16(22-5-21-15)24
    (6-23-10)17-13(29)11(27)7
    (37-17)3-35-41(31,32)40-4
    2(33,34)36-4-8-12(28)14-1
    8(38-8)43-19(30,39-14)2-1
    -9(25)26/h5-8,11-14,17-18
    ,27-30H,1-4H2,(H,25,26)(H
    ,31,32)(H,33,34)(H2,20,21
    ,22)/t7-,8-,11-,12-,13-,1
    4-,17-,18-,19-/m1/s1;
    DLPJYEOHCQEPAR-IOFPOCHNSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C5C(O4)SC(O5)(CCC(=O)O)O)O
    )O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]4O[CH]5S[C](O)(C
    CC(O)=O)O[CH]5[CH]4O)[CH](O)[CH]3O; O=C(
    O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(O
    CC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O; c1nc
    (c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@
    @H]5[C@H](O4)S[C@](O5)(CCC(=O)O)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5S[C@@](O
    )(CCC(O)=O)O[C@@H]5[C@@H]4O)[C@@H](O)[C@
    H]3O    		 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
    16969 CGL 0 C13 H22 N4 O8 S2 InChI=1S/C13H22N4O8S2/c14
    -6(12(22)23)1-2-9(18)17-8
    (11(21)16-3-10(19)20)5-27
    -26-4-7(15)13(24)25/h6-8H
    ,1-5,14-15H2,(H,16,21)(H,
    17,18)(H,19,20)(H,22,23)(
    H,24,25);
    BNRXZEPOHPEEAS-UHFFFAOYSA-N    		 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)
    C(C(=O)O)N; NC(CCC(=O)NC(CSSCC(N)C(O)=O)
    C(=O)NCC(O)=O)C(O)=O; O=C(NC(C(=O)NCC(=O
    )O)CSSCC(C(=O)O)N)CCC(C(=O)O)N    		 CYSTINE-GLUTATHIONE
    16970 CGM
    CHEMBL43197
    ZINC000049772331    		 2 C31 H51 N O9 InChI=1S/C31H51NO9/c1-9-2
    5-19(4)14-17(2)10-11-23(3
    4)18(3)15-22(12-13-33)30(
    20(5)24(35)16-26(36)40-25
    )41-31-29(38)27(32(7)8)28
    (37)21(6)39-31/h10-11,13-
    14,18-22,24-25,27-31,35,3
    7-38H,9,12,15-16H2,1-8H3/
    b11-10+,17-14+/t18-,19+,2
    0+,21-,22+,24-,25-,27+,28
    -,29-,30-,31+/m1/s1;
    FERSDKADYZRIAA-CQGKBTLCSA-N    		 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C
    @@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(
    C)C)O)CC=O)C)\C)C; CCC1C(C=C(C=CC(=O)C(C
    C(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N
    (C)C)O)CC=O)C)C)C; CC[C@H]1OC(=O)C[C@@H]
    (O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H
    ](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C
    @@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C; C1C(=O
    )OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O
    )C)OC2OC(C)C(C(C2O)N(C)C)O)C)C; CC[CH]1O
    C(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[
    CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](
    C)C(=O)C=CC(=C[CH]1C)C    		 (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
    16971 CGN
    DB03901
    ZINC000005133419    		 0 C5 H7 N O2 InChI=1S/C5H7NO2/c7-3-4-1
    -2-5(8)6-4/h3-4H,1-2H2,(H
    ,6,8)/t4-/m0/s1;
    XBGYMVTXOUKXLG-BYPYZUCNSA-N    		 C1CC(=O)N[C@@H]1C=O; O=C[CH]1CCC(=O)N1;
    O=C[C@@H]1CCC(=O)N1; O=CC1NC(=O)CC1; C1C
    C(=O)NC1C=O    		 5-OXO-PYRROLIDINE-2-CARBALDEHYDE
    16972 CGO
    CHEMBL429694    		 8 C32 H22 N6 Na2 O6 S2 InChI=1S/C32H24N6O6S2.2Na
    /c33-31-25-7-3-1-5-23(25)
    29(45(39,40)41)17-27(31)3
    7-35-21-13-9-19(10-14-21)
    20-11-15-22(16-12-20)36-3
    8-28-18-30(46(42,43)44)24
    -6-2-4-8-26(24)32(28)34;;
    /h1-18H,33-34H2,(H,39,40,
    41)(H,42,43,44);;/q;2*+1/
    p-2/b37-35+,38-36+;;;
    IQFVPQOLBLOTPF-HKXUKFGYSA-L    		 c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(c
    c4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+
    ])S(=O)(=O)[O-][Na+]; c1cc2c(cc(c(c2cc1)
    N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(
    c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O
    )[O-][Na+]; Nc1c(cc(c2ccccc12)[S](=O)(=O
    )[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c
    c(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]; [Na+
    ][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(
    /N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+]
    )N)cc4)c(N)c6c5cccc6    		 sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate);
    congo red
    16973 CGP
    DB03326    		 11 C19 H25 N8 O10 P InChI=1S/C19H25N8O10P/c20
    -12-1-2-26(19(31)23-12)14
    -4-9(10(5-28)35-14)37-38(
    32,33)34-6-11-8(29)3-13(3
    6-11)27-7-22-15-16(27)24-
    18(21)25-17(15)30/h1-2,7-
    11,13-14,28-29H,3-6H2,(H,
    32,33)(H2,20,23,31)(H3,21
    ,24,25,30)/t8-,9?,10?,11+
    ,13+,14?/m0/s1;
    OBCJQWSXSLYWHI-GVKYBDNRSA-N    		 c1nc2c(n1[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=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OC4CC(
    OC4CO)N5C=CC(=NC5=O)N)O3; NC1=Nc2n(cnc2C
    (=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O
    )OC4CC(OC4CO)N5C=CC(=NC5=O)N)O3; c1nc2c(
    n1C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC
    (=NC5=O)N)O)N=C(NC2=O)N    		 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
    16974 CGQ 4 C17 H22 N9 InChI=1S/C17H19N9/c18-15(
    19)13-5-1-3-11(7-13)9-23-
    25-17(22)26-24-10-12-4-2-
    6-14(8-12)16(20)21/h1-10H
    ,(H3,18,19)(H3,20,21)(H3,
    22,25,26)/p+3/b23-9+,24-1
    0+;
    NSHBIZYDZBQOQB-WDBPGAOMSA-Q    		 NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c
    2cccc(c2)C(N)=[NH2+])c1; c1cc(cc(c1)C(=[
    NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2
    +])N)N; NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]
    N=Cc2cccc(c2)C(N)=[NH2+])c1; c1cc(cc(c1)
    C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c
    2)C(=[NH2+])N)/N; N(\[NH+]=C(/N)N/N=C/c1
    cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+
    ])N)c2    		 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM;
    CGP40215A;
    BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE
    16975 CGR
    ZINC000064497468    		 2 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-15-17-11-6(12(25)18-15)
    19-3-20(11)14-10(24)8(22)
    5(33-14)2-31-36(28,29)34-
    35(26,27)30-1-4-7(21)9(23
    )13(19)32-4/h4-5,7-10,13-
    14,21-24H,1-3H2,(H,26,27)
    (H,28,29)(H3,16,17,18,25)
    /t4-,5-,7-,8-,9-,10-,13-,
    14-/m1/s1;
    XBIQPWWXYHHVOT-AIKIOGRUSA-N    		 C1C2C(C(C(O2)N3CN(C4C(C(C(O4)COP(=O)(OP(
    =O)(O1)O)O)O)O)C5=C3C(=O)NC(=N5)N)O)O; N
    C1=NC2=C(N3CN2[CH]4O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](
    O)[CH]4O)C(=O)N1; C1[C@@H]2[C@H]([C@H]([
    C@@H](O2)N3CN([C@H]4[C@@H]([C@@H]([C@H](
    O4)CO[P@@](=O)(O[P@](=O)(O1)O)O)O)O)C5=C
    3C(=O)NC(=N5)N)O)O; NC1=NC2=C(N3CN2[C@@H
    ]4O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@
    H]5O[C@@H]3[C@H](O)[C@@H]5O)[C@@H](O)[C@
    H]4O)C(=O)N1; O=C1C=2N3CN(C=2N=C(N)N1)C5
    OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O
    )C5O    		 CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE;
    CYCLIC GDP-RIBOSE
    16976 CGS
    CHEMBL267178
    DB07556    		 9 C18 H23 N3 O5 S InChI=1S/C18H23N3O5S/c1-1
    3(2)17(18(22)20-23)21(12-
    14-5-4-10-19-11-14)27(24,
    25)16-8-6-15(26-3)7-9-16/
    h4-11,13,17,23H,12H2,1-3H
    3,(H,20,22)/t17-/m1/s1;
    BSIZUMJRKYHEBR-QGZVFWFLSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H]
    (C(C)C)C(=O)NO; CC(C)C(C(=O)NO)N(Cc1cccn
    c1)S(=O)(=O)c2ccc(cc2)OC; COc1ccc(cc1)[S
    ](=O)(=O)N(Cc2cccnc2)[CH](C(C)C)C(=O)NO;
    O=C(NO)C(N(S(=O)(=O)c1ccc(OC)cc1)Cc2ccc
    nc2)C(C)C; CC(C)[C@H](C(=O)NO)[N@@](Cc1c
    ccnc1)S(=O)(=O)c2ccc(cc2)OC    		 N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE;
    CGS-27023A
    16977 CGT
    DB04659
    ZINC000012504454    		 1 C15 H21 N O8 S2 InChI=1S/C15H21NO8S2/c17-
    8-10-7-11(14(19)15(20)13(
    10)18)25-12(16-24-26(21,2
    2)23)6-9-4-2-1-3-5-9/h1-5
    ,10-11,13-15,17-20H,6-8H2
    ,(H,21,22,23)/b16-12-/t10
    -,11-,13-,14+,15+/m1/s1;
    LZDZCEOFJWRJIA-GGASBGQWSA-N    		 c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[
    C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO; OC[C@
    H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=
    O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1C[CH
    ](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[C
    H](O)[CH]1O; O=S(=O)(O)O\N=C(/SC1CC(C(O)
    C(O)C1O)CO)Cc2ccccc2; c1ccc(cc1)CC(=NOS(
    =O)(=O)O)SC2CC(C(C(C2O)O)O)CO    		 CARBA-GLUCOTROPAEOLIN;
    (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
    16978 CGU
    CHEMBL38397
    DB03847
    ZINC000002004603    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    2)13)1-2(4(8)9)5(10)11/h2
    -3H,1,7H2,(H,8,9)(H,10,11
    )(H,12,13)/t3-/m0/s1;
    UHBYWPGGCSDKFX-VKHMYHEASA-N    		 C(C(C(=O)O)C(=O)O)C(C(=O)O)N; O=C(O)C(C(
    =O)O)CC(N)C(=O)O; N[C@@H](CC(C(O)=O)C(O)
    =O)C(O)=O; C(C(C(=O)O)C(=O)O)[C@@H](C(=O
    )O)N; N[CH](CC(C(O)=O)C(O)=O)C(O)=O    		 GAMMA-CARBOXY-GLUTAMIC ACID
    16979 CGV
    ZINC000263620987    		 0 C5 H9 N O5 S InChI=1S/C5H9NO5S/c6-2(3(
    7)8)1-12-5(11)4(9)10/h2,5
    ,11H,1,6H2,(H,7,8)(H,9,10
    )/t2-,5+/m0/s1;
    ROTCVIARKSMYOM-JLAZNSOCSA-N    		 C([C@@H](C(=O)O)N)S[C@H](C(=O)O)O; N[CH]
    (CS[CH](O)C(O)=O)C(O)=O; C(C(C(=O)O)N)SC
    (C(=O)O)O; O=C(O)C(O)SCC(C(=O)O)N; N[C@@
    H](CS[C@@H](O)C(O)=O)C(O)=O    		 S-[(R)-carboxy(hydroxy)methyl]-L-cysteine
    16980 CGW
    CHEMBL492469
    ZINC000040423756    		 2 C9 H11 N3 O4 S InChI=1S/C9H11N3O4S/c10-5
    (8(14)15)1-12-6-3-17-2-4(
    6)7(13)11-9(12)16/h5H,1-3
    ,10H2,(H,14,15)(H,11,13,1
    6)/t5-/m0/s1;
    PETHBUJXGHVGGK-YFKPBYRVSA-N    		 C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
    ; N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
    ; N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O;
    C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N    		 (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
    16981 CGX 1 C14 H23 N5 InChI=1S/C14H23N5/c1-2-11
    -12(16-10-6-7-10)17-14(15
    )18-13(11)19-8-4-3-5-9-19
    /h10H,2-9H2,1H3,(H3,15,16
    ,17,18);
    NGFMYCHBESXCPP-UHFFFAOYSA-N    		 CCc1c(NC2CC2)nc(N)nc1N3CCCCC3; CCc1c(nc(
    nc1N2CCCCC2)N)NC3CC3    		 N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    16982 CGY 0 C10 H17 N4 O8 P InChI=1S/C10H17N4O8P/c11-
    9-4(1-5(14(16)17)10(12)13
    -9)7-2-6(15)8(22-7)3-21-2
    3(18,19)20/h1,6-8,15-17H,
    2-3H2,(H4,11,12,13)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1;
    VFFYYNDFZAMVIU-XLPZGREQSA-N    		 c1c(c(nc(c1N(O)O)N)N)C2CC(C(O2)COP(=O)(O
    )O)O; Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)N(O)O; c1c(c(nc(c1N(O)
    O)N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O
    )O; c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP
    (=O)(O)O; Nc1nc(N)c(cc1[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2)N(O)O    		 (1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
    16983 CGZ
    CHEMBL133451
    ZINC000003995494    		 1 C14 H19 N3 O3 S InChI=1S/C14H19N3O3S/c1-2
    1(19,20)17-13-10-3-2-4-11
    (14-15-7-8-16-14)9(10)5-6
    -12(13)18/h5-6,11,17-18H,
    2-4,7-8H2,1H3,(H,15,16)/t
    11-/m0/s1;
    OQFCXJDXHCDLHX-NSHDSACASA-N    		 CS(=O)(=O)Nc1c(ccc2c1CCCC2C3=NCCN3)O; CS
    (=O)(=O)Nc1c(ccc2c1CCC[C@@H]2C3=NCCN3)O;
    C[S](=O)(=O)Nc1c(O)ccc2[CH](CCCc12)C3=N
    CCN3; CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=N
    CCN1; C[S](=O)(=O)Nc1c(O)ccc2[C@H](CCCc1
    2)C3=NCCN3    		 N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
    16984 CH
    ZINC000103536411    		 4 C9 H15 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H4,10,11,15,16,17,18)/p
    +1/t4-,6-,7-,8-/m1/s1;
    ULTJSGLMABORQB-XVFCMESISA-O    		 C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O
    )O)O)O)N; NC1=CC=[N+]([C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1; C1=C
    (NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)N; NC1=CC=[N+]([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)
    N1; O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=
    O)(O)O    		 N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
    16985 CH0 1 C66 H114 O36 InChI=1S/C66H114O36/c1-5-
    6-26(2)29-7-8-30-40-31(19
    -39(66(29,30)4)90-13-16-9
    3-61-55(87)49(81)58(38(25
    -72)99-61)102-64-52(84)46
    (78)43(75)35(22-69)96-64)
    65(3)10-9-28(88-11-14-91-
    59-53(85)47(79)56(36(23-7
    0)97-59)100-62-50(82)44(7
    6)41(73)33(20-67)94-62)17
    -27(65)18-32(40)89-12-15-
    92-60-54(86)48(80)57(37(2
    4-71)98-60)101-63-51(83)4
    5(77)42(74)34(21-68)95-63
    /h26-64,67-87H,5-25H2,1-4
    H3/t26-,27+,28-,29-,30+,3
    1+,32-,33-,34-,35-,36-,37
    -,38-,39+,40+,41-,42-,43-
    ,44+,45+,46+,47-,48-,49-,
    50-,51-,52-,53-,54-,55-,5
    6-,57-,58-,59-,60-,61-,62
    -,63-,64-,65+,66-/m1/s1;
    YGUVIEOMNBFSRV-GLUVFYGUSA-N    		 CCC[C@@H](C)[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)OCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H]
    (O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H]
    (O6)CO)O)O)O)O)O)C)OCCO[C@H]7[C@@H]([C@H
    ]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H
    ]([C@@H]([C@H](O8)CO)O)O)O)O)O)OCCO[C@H]
    9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]
    1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
    )O)C; CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](C[
    CH]4C[CH](CC[C]4(C)[CH]3C[CH](OCCO[CH]5O
    [CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](
    O)[CH]6O)[CH](O)[CH]5O)[C]12C)OCCO[CH]7O
    [CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](
    O)[CH]8O)[CH](O)[CH]7O)OCCO[CH]9O[CH](CO
    )[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH
    ]%10O)[CH](O)[CH]9O; CCCC(C)C1CCC2C1(C(C
    C3C2C(CC4C3(CCC(C4)OCCOC5C(C(C(C(O5)CO)O
    C6C(C(C(C(O6)CO)O)O)O)O)O)C)OCCOC7C(C(C(
    C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)OCCOC
    9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)
    O)C; CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C
    @@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C
    @H](OCCO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](
    O)[C@H]5O)[C@]12C)OCCO[C@@H]7O[C@H](CO)[
    C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]8O)[C@H](O)[C@H]7O)OCCO[C@@H]9O[C@H
    ](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]%10O)[C@H](O)[C@H]9O; OCC%1
    0OC(OC1C(O)C(O)C(OC1CO)OCCOC7CCC8(C)C4CC
    (OCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O
    )CO)C9(C)C(C4C(OCCOC6OC(CO)C(OC5OC(CO)C(
    O)C(O)C5O)C(O)C6O)CC8C7)CCC9C(C)CCC)C(O)
    C(O)C%10O    		 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside;
    3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane
    16986 CH1
    CHEMBL480328
    ZINC000031440313    		 14 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-6(1
    3)3-5(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    CHKFLBOLYREYDO-SHYZEUOFSA-N    		 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)
    CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O; NC1
    =NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=
    O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O; NC
    1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)C[CH]2O; C1C(OC(C1
    O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2
    OC(N1C(=O)N=C(N)C=C1)C(O)C2    		 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
    16987 CH2 0 C H2 InChI=1S/CH4/h1H4;
    VNWKTOKETHGBQD-UHFFFAOYSA-N    		 [CH2]; C METHYLENE GROUP
    16988 CH3 0 C H4 InChI=1/CH4/h1H4;
    VNWKTOKETHGBQD-UHFFFAOYAM    		 C METHYL GROUP
    16989 CH4
    ZINC000033821251    		 0 C8 H20 N4 O InChI=1S/C8H20N4O/c9-1-3-
    11-5-8(7-13)6-12-4-2-10/h
    7-8,11-12H,1-6,9-10H2;
    BIJUMIIQWOKWMO-UHFFFAOYSA-N    		 NCCNCC(CNCCN)C=O; C(CNCC(CNCCN)C=O)N; O=
    CC(CNCCN)CNCCN    		 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}PROPANAL
    16990 CH5
    ZINC000001532714    		 6 C8 H21 N O6 P InChI=1S/C8H20NO6P/c1-9(2
    ,3)4-5-14-16(12,13)15-7-8
    (11)6-10/h8,10-11H,4-7H2,
    1-3H3/p+1/t8-/m1/s1;
    SUHOQUVVVLNYQR-MRVPVSSYSA-O    		 C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO;
    C[N+](C)(C)CCO[P](O)(=O)OC[CH](O)CO; C[N
    +](C)(C)CCOP(=O)(O)OCC(CO)O; C[N+](C)(C)
    CCO[P@](=O)(O)OC[C@@H](CO)O; O=P(OCC(O)C
    O)(OCC[N+](C)(C)C)O    		 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM;
    GLYCERO-3-PHOSPHOCHOLINE
    16991 CH6
    DB03391
    ZINC000058631502    		 0 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-2
    4-7-6-12(17)15-18-13(16(2
    3)19(15)9-14(21)22)8-10-2
    -4-11(20)5-3-10/h2-5,8,12
    ,20H,6-7,9,17H2,1H3,(H,21
    ,22)/b13-8-/t12-/m0/s1;
    NRAOUAPLRQEFMH-OEMOTLHWSA-N    		 CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N
    1CC(=O)O)N; CSCCC(C1=NC(=Cc2ccc(cc2)O)C(
    =O)N1CC(=O)O)N; CSCC[CH](N)C1=NC(=Cc2ccc
    (O)cc2)C(=O)N1CC(O)=O; CSCC[C@H](N)C1=N\
    C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O; O=C1C(\
    N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2    		 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (MET-TYR-GLY)
    16992 CH7
    ZINC000058631728    		 0 C17 H17 N3 O4 InChI=1S/C17H17N3O4/c21-1
    2-6-4-11(5-7-12)9-14-17(2
    4)20(10-15(22)23)16(19-14
    )13-3-1-2-8-18-13/h4-7,9,
    21H,1-3,8,10H2,(H,22,23)/
    b14-9-;
    KWTZIKNBXSFKTQ-ZROIWOOFSA-N    		 OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=N
    CCCC3; c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCC
    C3)CC(=O)O)O; OC(=O)CN1C(=O)C(=Cc2ccc(O)
    cc2)N=C1C3=NCCCC3; O=C2C(\N=C(C1=NCCCC1)
    N2CC(=O)O)=C\c3ccc(O)cc3; c1cc(ccc1\C=C/
    2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O    		 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    CHROMOPHORE (LYS-TYR-GLY)
    16993 CH8
    CHEMBL149299
    ZINC000013559000    		 8 C12 H9 Cl O2 InChI=1S/C12H9ClO2/c13-9-
    6-7-12(11(14)8-9)15-10-4-
    2-1-3-5-10/h1-8,14H;
    ZVTLRRZWZYDDLD-UHFFFAOYSA-N    		 Clc2cc(O)c(Oc1ccccc1)cc2; c1ccc(cc1)Oc2c
    cc(cc2O)Cl; Oc1cc(Cl)ccc1Oc2ccccc2    		 5-CHLORO-2-PHENOXYPHENOL
    16994 CH9
    CHEMBL108829
    ZINC000000968134    		 2 C12 H10 O InChI=1S/C12H10O/c13-12-9
    -5-4-8-11(12)10-6-2-1-3-7
    -10/h1-9,13H;
    LLEMOWNGBBNAJR-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2O; Oc1ccccc1c2ccccc2;
    Oc2ccccc2c1ccccc1    		 2-HYDROXYBIPHENYL;
    1,1'-BIPHENYL-2-OL;
    2-PHENYLPHENOL
    16995 CHA 0 C9 H19 N O InChI=1S/C9H19NO/c10-9(7-
    11)6-8-4-2-1-3-5-8/h8-9,1
    1H,1-7,10H2/t9-/m0/s1;
    QWDRYURVUDZKSG-VIFPVBQESA-N    		 C1CCC(CC1)CC(CO)N; OCC(N)CC1CCCCC1; C1CC
    C(CC1)C[C@@H](CO)N; N[CH](CO)CC1CCCCC1;
    N[C@H](CO)CC1CCCCC1    		 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
    16996 CHB
    ZINC000000404324    		 13 C7 H5 Cl O3 InChI=1S/C7H5ClO3/c8-5-3-
    4(7(10)11)1-2-6(5)9/h1-3,
    9H,(H,10,11);
    QGNLHMKIGMZKJX-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)O)Cl)O; Clc1cc(C(=O)O)ccc
    1O; OC(=O)c1ccc(O)c(Cl)c1    		 3-CHLORO-4-HYDROXYBENZOIC ACID
    16997 CHC
    CHEMBL566315
    DB05990
    ZINC000014164617    		 3 C26 H44 O4 InChI=1S/C26H44O4/c1-5-17
    -21-14-16(27)10-12-26(21,
    4)20-11-13-25(3)18(15(2)6
    -9-22(28)29)7-8-19(25)23(
    20)24(17)30/h15-21,23-24,
    27,30H,5-14H2,1-4H3,(H,28
    ,29)/t15-,16-,17-,18-,19+
    ,20+,21+,23+,24-,25-,26-/
    m1/s1;
    ZXERDUOLZKYMJM-ZWECCWDJSA-N    		 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C
    @H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(
    C)CC[C@@H](O)C[C@@H]14; CCC1C2CC(CCC2(C3
    CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O; CC[
    CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O
    )=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]1
    4; O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC
    (O)CC2)C)CC3)CC4)C)C; CC[C@@H]1[C@@H]2C[
    C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H
    ]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C
    )O    		 6-ETHYL-CHENODEOXYCHOLIC ACID
    16998 CHD
    CHEMBL205596
    DB02659
    ZINC000006858022    		 31 C24 H40 O5 InChI=1S/C24H40O5/c1-13(4
    -7-21(28)29)16-5-6-17-22-
    18(12-20(27)24(16,17)3)23
    (2)9-8-15(25)10-14(23)11-
    19(22)26/h13-20,22,25-27H
    ,4-12H2,1-3H3,(H,28,29)/t
    13-,14+,15-,16-,17+,18+,1
    9-,20+,22+,23+,24-/m1/s1;
    BHQCQFFYRZLCQQ-OELDTZBJSA-N    		 C[C@H](CCC(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)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)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]
    4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C
    C(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C
    4)O)C)O)O)C; O=C(O)CCC(C3CCC2C1C(O)CC4CC
    (O)CCC4(C)C1CC(O)C23C)C    		 CHOLIC ACID
    16999 CHF
    ZINC000006760945    		 0 C11 H19 F2 N O4 InChI=1S/C11H19F2NO4/c12-
    10(13,9(15)16)11(17,18)8(
    14)6-7-4-2-1-3-5-7/h7-8,1
    7-18H,1-6,14H2,(H,15,16)/
    t8-/m0/s1;
    SCJAAMPUNGXRHK-QMMMGPOBSA-N    		 C1CCC(CC1)C[C@@H](C(C(C(=O)O)(F)F)(O)O)N
    ; N[CH](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O;
    O=C(O)C(F)(F)C(O)(O)C(N)CC1CCCCC1; N[C@@
    H](CC1CCCCC1)C(O)(O)C(F)(F)C(O)=O; C1CCC
    (CC1)CC(C(C(C(=O)O)(F)F)(O)O)N    		 CYCLOHEXYLFLUOROSTATONE
    17000 CHG
    CHEMBL382372
    ZINC000012359312    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c9-7(8(
    10)11)6-4-2-1-3-5-6/h6-7H
    ,1-5,9H2,(H,10,11)/t7-/m0
    /s1;
    WAMWSIDTKSNDCU-ZETCQYMHSA-N    		 C1CCC(CC1)[C@@H](C(=O)O)N; N[C@@H](C1CCC
    CC1)C(O)=O; N[CH](C1CCCCC1)C(O)=O; C1CCC
    (CC1)C(C(=O)O)N; O=C(O)C(N)C1CCCCC1    		 CYCLOHEXYL-GLYCINE
    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).