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  • Click # to view 2D diagram of the ligand.
  • 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
    4201 3GW
    ZINC000098208443    		 1 C22 H29 N3 O18 P2 S InChI=1S/C22H29N3O18P2S/c
    1-8(28)23-14-17(31)15(29)
    11(6-27)41-21(14)42-45(37
    ,38)43-44(35,36)39-7-12-1
    6(30)18(32)20(40-12)25-4-
    10(19(33)24-22(25)34)13-3
    -2-9(5-26)46-13/h2-5,11-1
    2,14-18,20-21,27,29-32H,6
    -7H2,1H3,(H,23,28)(H,35,3
    6)(H,37,38)(H,24,33,34)/t
    11-,12-,14-,15+,16-,17-,1
    8-,20-,21-/m1/s1;
    PRYRELLFERSIJT-DVUHHYPWSA-N    		 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)N3C=C(C(=O)NC3=O)c4ccc(s4)C=O)O
    )O)CO)O)O; CC(=O)N[C@@H]1[C@H]([C@H]([C@
    H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C
    @H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)c4c
    cc(s4)C=O)O)O)CO)O)O; O=Cc4sc(C=1C(=O)NC
    (=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO
    )C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4; CC(=O)
    N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@
    @H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]
    ([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(
    C=O)cc4; CC(=O)N[CH]1[CH](O)[CH](O)[CH](
    CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(
    C=O)cc4    		 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate
    4202 3GX
    CHEMBL3589281
    ZINC000146079446    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-17-
    9-5-8-12-14(17)10-13(16-1
    5(12)18)11-6-3-2-4-7-11/h
    2-4,6-7,10H,5,8-9H2,1H3,(
    H,16,18);
    DTMHAFMUJHYVGK-UHFFFAOYSA-N    		 O=C1NC(=CC2=C1CCCN2C)c3ccccc3; CN1CCCC2=
    C1C=C(NC2=O)c3ccccc3    		 1-methyl-7-phenyl-2,3,4,6-tetrahydro-1,6-naphthyridin-5(1H)-one
    4203 3GY
    ZINC000001586757    		 1 C10 H14 InChI=1S/C10H14/c1-3-9(2)
    10-7-5-4-6-8-10/h4-9H,3H2
    ,1-2H3/t9-/m1/s1;
    ZJMWRROPUADPEA-SECBINFHSA-N    		 CC[C@@H](C)c1ccccc1; CC[CH](C)c1ccccc1;
    CCC(C)c1ccccc1; c1ccccc1C(CC)C    		 (2R)-butan-2-ylbenzene;
    sec-Butylbenzene
    4204 3GZ
    ZINC000001760823    		 1 C12 H18 InChI=1S/C12H18/c1-2-3-4-
    6-9-12-10-7-5-8-11-12/h5,
    7-8,10-11H,2-4,6,9H2,1H3;
    LTEQMZWBSYACLV-UHFFFAOYSA-N    		 CCCCCCc1ccccc1; c1ccccc1CCCCCC hexylbenzene
    4205 3H0
    CHEMBL286062
    ZINC000001747837    		 4 C9 H12 InChI=1S/C9H12/c1-2-6-9-7
    -4-3-5-8-9/h3-5,7-8H,2,6H
    2,1H3;
    ODLMAHJVESYWTB-UHFFFAOYSA-N    		 c1ccccc1CCC; CCCc1ccccc1 propylbenzene
    4206 3H1
    CHEMBL132623
    ZINC000005431520    		 5 C23 H29 Cl O4 InChI=1S/C23H29ClO4/c1-13
    (10-11-23(5)14(2)7-9-19(2
    6)16(23)4)6-8-17-21(27)18
    (12-25)15(3)20(24)22(17)2
    8/h6,10-12,14,16,27-28H,7
    -9H2,1-5H3/b11-10+,13-6+/
    t14-,16+,23+/m1/s1;
    SETVRSKZJJWOPA-FLDGXQSCSA-N    		 C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)/C=C/C(C
    )=C/Cc2c(O)c(Cl)c(C)c(C=O)c2O; O=Cc1c(O)
    c(c(O)c(Cl)c1C)C/C=C(/C=C/C2(C)C(C(=O)CC
    C2C)C)C; Cc1c(c(c(c(c1Cl)O)C\C=C(/C)\C=C
    \[C@]2([C@@H](CCC(=O)[C@@H]2C)C)C)O)C=O;
    C[CH]1CCC(=O)[CH](C)[C]1(C)C=CC(C)=CCc2
    c(O)c(Cl)c(C)c(C=O)c2O; Cc1c(c(c(c(c1Cl)
    O)CC=C(C)C=CC2(C(CCC(=O)C2C)C)C)O)C=O    		 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}benzaldehyde;
    ASCOCHLORIN
    4207 3H2
    ZINC000001699444    		 1 C11 H16 InChI=1S/C11H16/c1-2-3-5-
    8-11-9-6-4-7-10-11/h4,6-7
    ,9-10H,2-3,5,8H2,1H3;
    PWATWSYOIIXYMA-UHFFFAOYSA-N    		 c1ccccc1CCCCC; CCCCCc1ccccc1 pentylbenzene
    4208 3H3
    ZINC000263620869    		 5 C26 H35 N O6 InChI=1S/C26H35NO6/c1-17-
    10-8-6-4-5-7-9-11-25(32)3
    3-26(17)19(3)12-18(2)22(2
    9)16-21(28)13-20-14-23(30
    )27-24(31)15-20/h4,6,8-12
    ,17-18,20-21,26,28H,5,7,1
    3-16H2,1-3H3,(H,27,30,31)
    /b6-4-,10-8+,11-9+,19-12+
    /t17-,18-,21+,26+/m0/s1;
    OYOKHBHOTQDIPM-UGGBQLGDSA-N    		 C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C
    /[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)
    O)/C; C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C
    [CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2; O
    =C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=
    O)C=CCCC=CC=CC2C)C)C; CC1C=CC=CCCC=CC(=O
    )OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)
    C; C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(
    /C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(
    =O)C2    		 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
    4209 3H4
    CHEMBL4297636
    DB13137
    ZINC000098208444    		 1 C31 H45 N3 O7 InChI=1S/C31H45N3O7/c1-8-
    9-14-23(40-30(32)38)15-12
    -19-33-28(36)27(31(4,5)6)
    34-26(35)16-11-10-13-21(2
    )20-22(3)24-17-18-25(39-7
    )29(37)41-24/h8-13,16,18-
    20,22-24,27H,14-15,17H2,1
    -7H3,(H2,32,38)(H,33,36)(
    H,34,35)/b9-8-,13-10-,16-
    11-,19-12-,21-20+/t22-,23
    -,24-,27+/m0/s1;
    IEKGSKLKBICCHQ-BDOJOPHNSA-N    		 COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/
    C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/
    C)OC(N)=O)C(C)(C)C; C/C=C\C[C@@H](C/C=C\
    NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C
    /[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O
    )N; COC1=CC[CH](OC1=O)[CH](C)C=C(C)C=CC=
    CC(=O)N[CH](C(=O)NC=CC[CH](CC=CC)OC(N)=O
    )C(C)(C)C; O=C(OC(C\C=C/C)C/C=C\NC(=O)C(
    NC(=O)\C=C/C=C\C(=C\C(C)C1OC(=O)C(OC)=CC
    1)C)C(C)(C)C)N; CC=CCC(CC=CNC(=O)C(C(C)(
    C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)O
    C)C)OC(=O)N    		 (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate;
    PM060184
    4210 3H5
    ZINC000011932186    		 4 C13 H13 N5 O InChI=1S/C13H13N5O/c1-8-9
    (7-18(2)17-8)12(19)16-13-
    14-10-5-3-4-6-11(10)15-13
    /h3-7H,1-2H3,(H2,14,15,16
    ,19);
    ATWRDFSNOOXDOA-UHFFFAOYSA-N    		 O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3; Cn1cc(C(
    =O)Nc2[nH]c3ccccc3n2)c(C)n1; Cc1c(cn(n1)
    C)C(=O)Nc2[nH]c3ccccc3n2    		 N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
    4211 3H6
    ZINC000012532121    		 1 C17 H12 F N5 O InChI=1S/C17H12FN5O/c18-1
    1-7-5-10(6-8-11)15-12(9-1
    9-23-15)16(24)22-17-20-13
    -3-1-2-4-14(13)21-17/h1-9
    H,(H,19,23)(H2,20,21,22,2
    4);
    NATFUWRFXYXTFK-UHFFFAOYSA-N    		 Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4; c
    1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc
    (cc4)F; Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH
    ]c4ccccc4n3    		 N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
    4212 3H7
    ZINC000000167329    		 3 C7 H4 F2 N2 S InChI=1S/C7H4F2N2S/c8-3-1
    -4(9)6-5(2-3)12-7(10)11-6
    /h1-2H,(H2,10,11);
    DDKKXSCVPKDRRS-UHFFFAOYSA-N    		 Nc1sc2cc(F)cc(F)c2n1; c1c(cc2c(c1F)nc(s2
    )N)F; Fc1cc(F)cc2sc(nc12)N    		 4,6-difluoro-1,3-benzothiazol-2-amine
    4213 3H8
    CHEMBL3355165
    ZINC000215992370    		 1 C23 H19 Cl N6 O2 InChI=1S/C23H19ClN6O2/c1-
    15-11-17(9-10-25-15)27-22
    (31)16-5-4-6-19(12-16)30-
    14-18(13-26-30)28-23(32)2
    9-21-8-3-2-7-20(21)24/h2-
    14H,1H3,(H,25,27,31)(H2,2
    8,29,32);
    XMZFQCOWVFCHQO-UHFFFAOYSA-N    		 Clc1ccccc1NC(=O)Nc2cn(nc2)c4cccc(C(=O)Nc
    3ccnc(c3)C)c4; Cc1cc(NC(=O)c2cccc(c2)n3c
    c(NC(=O)Nc4ccccc4Cl)cn3)ccn1; Cc1cc(ccn1
    )NC(=O)c2cccc(c2)n3cc(cn3)NC(=O)Nc4ccccc
    4Cl    		 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
    4214 3H9 3 C27 H42 N7 O18 P3 S InChI=1S/C27H46N7O18P3S/c
    1-4-5-15(35)10-18(37)56-9
    -8-29-17(36)6-7-30-25(40)
    22(39)27(2,3)12-49-55(46,
    47)52-54(44,45)48-11-16-2
    1(51-53(41,42)43)20(38)26
    (50-16)34-14-33-19-23(28)
    31-13-32-24(19)34/h13-16,
    20-22,26,35,38-39H,4-12H2
    ,1-3H3,(H,29,36)(H,30,40)
    (H,44,45)(H,46,47)(H2,28,
    31,32)(H2,41,42,43)/p-4/t
    15-,16+,20+,21+,22-,26+/m
    0/s1;
    VAAHKRMGOFIORX-IKTBLOROSA-J    		 CCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O[P]([O-])([O-])=O)
    n2cnc3c(N)ncnc23; CCC[C@H](O)CC(=O)SCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P]([O-])(=
    O)O[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc2
    3; CCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N
    )O)OP(=O)([O-])[O-])O)O; CCCC(CC(=O)SCCN
    C(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O
    )([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)([O-])[O-])O)O    		 (S)-3-Hydroxyhexanoyl-CoA
    4215 3HA
    CHEMBL445304
    DB03644
    ZINC000000388292    		 17 C7 H7 N O3 InChI=1S/C7H7NO3/c8-6-4(7
    (10)11)2-1-3-5(6)9/h1-3,9
    H,8H2,(H,10,11);
    WJXSWCUQABXPFS-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)N)C(=O)O; Nc1c(O)cccc1C(O)
    =O; O=C(O)c1cccc(O)c1N    		 3-HYDROXYANTHRANILIC ACID;
    2-AMINO-3-HYDROXYBENZOIC ACID
    4216 3HB
    CHEMBL65369
    ZINC000000388754    		 30 C7 H6 O3 InChI=1S/C7H6O3/c8-6-3-1-
    2-5(4-6)7(9)10/h1-4,8H,(H
    ,9,10);
    IJFXRHURBJZNAO-UHFFFAOYSA-N    		 O=C(O)c1cc(O)ccc1; c1cc(cc(c1)O)C(=O)O;
    OC(=O)c1cccc(O)c1    		 3-HYDROXYBENZOIC ACID
    4217 3HC
    ZINC000008551316    		 13 C25 H42 N7 O18 P3 S InChI=1S/C25H42N7O18P3S/c
    1-13(33)8-16(35)54-7-6-27
    -15(34)4-5-28-23(38)20(37
    )25(2,3)10-47-53(44,45)50
    -52(42,43)46-9-14-19(49-5
    1(39,40)41)18(36)24(48-14
    )32-12-31-17-21(26)29-11-
    30-22(17)32/h11-14,18-20,
    24,33,36-37H,4-10H2,1-3H3
    ,(H,27,34)(H,28,38)(H,42,
    43)(H,44,45)(H2,26,29,30)
    (H2,39,40,41)/t13-,14+,18
    +,19+,20-,24+/m0/s1;
    QHHKKMYHDBRONY-VKBDFPRVSA-N    		 CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)O)O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3OP(=O)(O)O)CC(O)C; CC(CC(=O)SC
    CNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)
    (O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)O)O; C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23; C[CH](O)CC(=O)SC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O
    )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23    		 3-HYDROXYBUTANOYL-COENZYME A;
    3-HYDROXYBUTYRYL-COENZYME A
    4218 3HD 0 C7 H14 O5 InChI=1S/C7H14O5/c1-11-7-
    4(9)3-12-5(2-8)6(7)10/h4-
    10H,2-3H2,1H3/t4-,5-,6-,7
    -/m1/s1;
    GWYGLRYBQUSWAT-DBRKOABJSA-N    		 COC1C(COC(C1O)CO)O; CO[C@@H]1[C@@H](CO[C
    @@H]([C@H]1O)CO)O; CO[CH]1[CH](O)CO[CH](
    CO)[CH]1O; O(C)C1C(O)C(OCC1O)CO; CO[C@@H
    ]1[C@H](O)CO[C@H](CO)[C@H]1O    		 1,5-anhydro-3-O-methyl-D-mannitol;
    3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
    4219 3HE
    CHEMBL123292
    ZINC000003872170    		 0 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19)/t8-,9-,11-,12+
    /m0/s1;
    YPHMISFOHDHNIV-FSZOTQKASA-N    		 O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2;
    CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
    ; C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](C
    C2CC(=O)NC(=O)C2)O)C; C[CH]1C[CH](C)C(=O
    )[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2; C[C@H
    ]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    4220 3HF
    ZINC000066157049    		 2 C36 H46 N4 O4 InChI=1S/C36H46N4O4/c1-4-
    6-20-39(21-7-5-2)36(43)40
    -26-31(30-18-11-12-19-33(
    30)40)35(42)38-32(23-27-1
    4-9-8-10-15-27)34(41)25-3
    7-24-28-16-13-17-29(22-28
    )44-3/h8-19,22,26,32,34,3
    7,41H,4-7,20-21,23-25H2,1
    -3H3,(H,38,42)/t32-,34+/m
    0/s1;
    JPMPCSZOVMUPRZ-UZNNEEJFSA-N    		 O=C(c2c1ccccc1n(c2)C(=O)N(CCCC)CCCC)NC(C
    c3ccccc3)C(O)CNCc4cccc(OC)c4; CCCCN(CCCC
    )C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](
    O)CNCc3cccc(OC)c3)c4ccccc14; CCCCN(CCCC)
    C(=O)n1cc(c2c1cccc2)C(=O)N[C@@H](Cc3cccc
    c3)[C@@H](CNCc4cccc(c4)OC)O; CCCCN(CCCC)
    C(=O)n1cc(c2c1cccc2)C(=O)NC(Cc3ccccc3)C(
    CNCc4cccc(c4)OC)O; CCCCN(CCCC)C(=O)n1cc(
    C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC
    )c3)c4ccccc14    		 N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide
    4221 3HG
    CHEMBL556937
    DB04594
    ZINC000002556454    		 2 C5 H8 O5 InChI=1S/C5H8O5/c6-3(1-4(
    7)8)2-5(9)10/h3,6H,1-2H2,
    (H,7,8)(H,9,10);
    ZQHYXNSQOIDNTL-UHFFFAOYSA-N    		 C(C(CC(=O)O)O)C(=O)O; O=C(O)CC(O)CC(=O)O
    ; OC(CC(O)=O)CC(O)=O    		 3-HYDROXYPENTANEDIOIC ACID;
    3-HYDROXYGLUTARIC ACID
    4222 3HH
    ZINC000066166239    		 2 C34 H37 F2 N5 O4 InChI=1S/C34H37F2N5O4/c1-
    4-5-11-40(2)34(44)41-21-2
    9(28-15-22(18-37)9-10-31(
    28)41)33(43)39-30(16-24-1
    2-25(35)17-26(36)13-24)32
    (42)20-38-19-23-7-6-8-27(
    14-23)45-3/h6-10,12-15,17
    ,21,30,32,38,42H,4-5,11,1
    6,19-20H2,1-3H3,(H,39,43)
    /t30-,32+/m0/s1;
    ZAVRTXWWDAGODB-XDFJSJKPSA-N    		 CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)NC
    (Cc3cc(cc(c3)F)F)C(CNCc4cccc(c4)OC)O; CC
    CCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)N[C@
    @H](Cc3cc(cc(c3)F)F)[C@@H](CNCc4cccc(c4)
    OC)O; CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2
    cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)c4c
    c(ccc14)C#N; CCCCN(C)C(=O)n1cc(C(=O)N[CH
    ](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3
    )c4cc(ccc14)C#N; Fc1cc(cc(F)c1)CC(NC(=O)
    c3c2cc(C#N)ccc2n(c3)C(=O)N(CCCC)C)C(O)CN
    Cc4cccc(OC)c4    		 N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide
    4223 3HI
    CHEMBL1565
    ZINC000003932194    		 8 C33 H35 F N2 O6 InChI=1S/C33H35FN2O6/c1-2
    0(2)31-30(33(42)35-26-10-
    6-7-11-27(26)39)29(21-8-4
    -3-5-9-21)32(22-12-14-23(
    34)15-13-22)36(31)17-16-2
    4(37)18-25(38)19-28(40)41
    /h3-15,20,24-25,37-39H,16
    -19H2,1-2H3,(H,35,42)(H,4
    0,41)/t24-,25-/m1/s1;
    CZBPKFICAYVHHM-JWQCQUIFSA-N    		 CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)
    O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4O;
    CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(
    c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4O
    ; CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2
    ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4O;
    O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)
    c3ccccc3)C(=O)Nc4ccccc4O)C(C)C; CC(C)c1c
    (c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3
    ccccc3)C(=O)Nc4ccccc4O    		 (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
    4224 3HJ
    ZINC000215992430    		 1 C23 H20 N6 O2 InChI=1S/C23H20N6O2/c1-16
    -12-19(10-11-24-16)26-22(
    30)17-6-5-9-21(13-17)29-1
    5-20(14-25-29)28-23(31)27
    -18-7-3-2-4-8-18/h2-15H,1
    H3,(H,24,26,30)(H2,27,28,
    31);
    UVLFZOYBIPADQR-UHFFFAOYSA-N    		 Cc1cc(ccn1)NC(=O)c2cccc(c2)n3cc(cn3)NC(=
    O)Nc4ccccc4; Cc1cc(NC(=O)c2cccc(c2)n3cc(
    NC(=O)Nc4ccccc4)cn3)ccn1; O=C(Nc1ccnc(c1
    )C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccccc4    		 N-(2-methylpyridin-4-yl)-3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}benzamide
    4225 3HK
    CHEMBL400689
    ZINC000028954431    		 1 C25 H26 N4 O3 InChI=1S/C25H26N4O3/c1-30
    -22-15-20-19(14-23(22)32-
    10-2-7-29-8-11-31-12-9-29
    )13-21-24(27-28-25(20)21)
    18-5-3-17(16-26)4-6-18/h3
    -6,14-15H,2,7-13H2,1H3,(H
    ,27,28);
    VSCASMLRSQQEQP-UHFFFAOYSA-N    		 COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5
    ccc(cc5)C#N; N#Cc1ccc(cc1)c2nnc5c2Cc4cc(
    OCCCN3CCOCC3)c(OC)cc45; COc1cc2c(Cc3c2[n
    H]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5    		 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile
    4226 3HL
    CHEMBL1162497
    ZINC000000901665    		 8 C4 H8 O3 InChI=1S/C4H8O3/c1-3(5)2-
    4(6)7/h3,5H,2H2,1H3,(H,6,
    7)/t3-/m0/s1;
    WHBMMWSBFZVSSR-VKHMYHEASA-N    		 O=C(O)CC(O)C; C[C@H](O)CC(O)=O; C[CH](O)
    CC(O)=O; CC(CC(=O)O)O; C[C@@H](CC(=O)O)O    		 (3S)-3-HYDROXYBUTANOIC ACID
    4227 3HM
    ZINC000000895555    		 2 C7 H7 N O3 InChI=1S/C7H7NO3/c1-4-6(9
    )2-5(3-8-4)7(10)11/h2-3,9
    H,1H3,(H,10,11);
    NYEFWJFPBFRRKU-UHFFFAOYSA-N    		 Cc1c(cc(cn1)C(=O)O)O; Cc1ncc(cc1O)C(O)=O
    ; O=C(O)c1cnc(c(O)c1)C    		 5-hydroxy-6-methylpyridine-3-carboxylic acid;
    2-methyl-3-hydroxypyridine-5-carboxylic acid
    4228 3HN
    ZINC000215992495    		 1 C23 H19 F N6 O2 InChI=1S/C23H19FN6O2/c1-1
    5-11-19(9-10-25-15)27-22(
    31)16-3-2-4-21(12-16)30-1
    4-20(13-26-30)29-23(32)28
    -18-7-5-17(24)6-8-18/h2-1
    4H,1H3,(H,25,27,31)(H2,28
    ,29,32);
    CHEAXMFRMQDNIT-UHFFFAOYSA-N    		 Fc1ccc(cc1)NC(=O)Nc2cn(nc2)c4cccc(C(=O)N
    c3ccnc(c3)C)c4; Cc1cc(ccn1)NC(=O)c2cccc(
    c2)n3cc(cn3)NC(=O)Nc4ccc(cc4)F; Cc1cc(NC
    (=O)c2cccc(c2)n3cc(NC(=O)Nc4ccc(F)cc4)cn
    3)ccn1    		 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
    4229 3HO
    ZINC000002019242    		 1 C8 H16 O3 InChI=1S/C8H16O3/c1-2-3-4
    -5-7(9)6-8(10)11/h7,9H,2-
    6H2,1H3,(H,10,11)/t7-/m0/
    s1;
    NDPLAKGOSZHTPH-ZETCQYMHSA-N    		 CCCCC[C@H](O)CC(O)=O; O=C(O)CC(O)CCCCC;
    CCCCCC(CC(=O)O)O; CCCCC[CH](O)CC(O)=O; C
    CCCC[C@@H](CC(=O)O)O    		 (3S)-3-hydroxyoctanoic acid
    4230 3HP
    CHEMBL190035
    ZINC000000395673    		 10 C8 H8 O3 InChI=1S/C8H8O3/c9-7-3-1-
    2-6(4-7)5-8(10)11/h1-4,9H
    ,5H2,(H,10,11);
    FVMDYYGIDFPZAX-UHFFFAOYSA-N    		 O=C(O)Cc1cc(O)ccc1; OC(=O)Cc1cccc(O)c1;
    c1cc(cc(c1)O)CC(=O)O    		 3-HYDROXYPHENYLACETATE
    4231 3HQ
    ZINC000215992568    		 1 C24 H22 N6 O2 InChI=1S/C24H22N6O2/c1-16
    -6-8-19(9-7-16)28-24(32)2
    9-21-14-26-30(15-21)22-5-
    3-4-18(13-22)23(31)27-20-
    10-11-25-17(2)12-20/h3-15
    H,1-2H3,(H,25,27,31)(H2,2
    8,29,32);
    BMQOTQLVHNKQRK-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc
    4ccnc(C)c4)cc1; Cc1ccc(cc1)NC(=O)Nc2cnn(
    c2)c3cccc(c3)C(=O)Nc4ccnc(c4)C; O=C(Nc1c
    cnc(c1)C)c2cccc(c2)n3ncc(c3)NC(=O)Nc4ccc
    (cc4)C    		 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide
    4232 3HR
    CHEMBL1162484
    ZINC000000895486    		 7 C4 H8 O3 InChI=1S/C4H8O3/c1-3(5)2-
    4(6)7/h3,5H,2H2,1H3,(H,6,
    7)/t3-/m1/s1;
    WHBMMWSBFZVSSR-GSVOUGTGSA-N    		 O=C(O)CC(O)C; C[CH](O)CC(O)=O; CC(CC(=O)
    O)O; C[C@H](CC(=O)O)O; C[C@@H](O)CC(O)=O    		 (3R)-3-hydroxybutanoic acid
    4233 3HS
    CHEMBL3088231
    ZINC000103283941    		 1 C29 H18 Cl3 N3 O6 InChI=1S/C29H18Cl3N3O6/c3
    0-20-8-6-18(12-22(20)32)3
    5-24(13-23(34-35)28(37)38
    )16-3-1-15(2-4-16)14-33-2
    7(36)19-7-5-17(11-21(19)3
    1)25-9-10-26(41-25)29(39)
    40/h1-13H,14H2,(H,33,36)(
    H,37,38)(H,39,40);
    KMDVWGXHTUXJOW-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2ccc(cc2Cl)c3ccc(o3)C(=
    O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O; OC(
    =O)c1oc(cc1)c2ccc(c(Cl)c2)C(=O)NCc3ccc(c
    c3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O; O=C(
    O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C
    NC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5    		 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    4234 3HT
    CHEMBL1230134
    DB07058
    ZINC000053683805    		 2 C16 H12 N4 O2 S InChI=1S/C16H12N4O2S/c1-2
    1-12-5-3-11(4-6-12)20-9-1
    7-13-7-2-10(8-14(13)20)15
    -18-19-16(23)22-15/h2-9H,
    1H3,(H,19,23);
    QBVJMUOTMRYUKR-UHFFFAOYSA-N    		 COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4;
    S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
    ; COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O
    4    		 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
    4235 3HU
    CHEMBL1738726
    ZINC000066166242    		 2 C15 H13 N3 O6 S2 InChI=1S/C15H13N3O6S2/c16
    -9(13(20)21)4-17-10-6-25-
    5-8(10)12(19)18(15(17)24)
    3-7-1-2-26-11(7)14(22)23/
    h1-2,5-6,9H,3-4,16H2,(H,2
    0,21)(H,22,23)/t9-/m0/s1;
    LSNSPQPOGKSTHQ-VIFPVBQESA-N    		 N[CH](CN1C(=O)N(Cc2ccsc2C(O)=O)C(=O)c3cs
    cc13)C(O)=O; c1csc(c1CN2C(=O)c3cscc3N(C2
    =O)CC(C(=O)O)N)C(=O)O; O=C(O)C(N)CN1C(=O
    )N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O; c1csc
    (c1CN2C(=O)c3cscc3N(C2=O)C[C@@H](C(=O)O)
    N)C(=O)O; N[C@@H](CN1C(=O)N(Cc2ccsc2C(O)
    =O)C(=O)c3cscc13)C(O)=O    		 (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
    4236 3HV
    CHEMBL3422472
    ZINC000263620856    		 1 C31 H21 Cl2 N3 O5 S InChI=1S/C31H21Cl2N3O5S/c
    32-23-8-6-21(14-24(23)33)
    36-26(15-25(34-36)30(37)3
    8)18-3-1-17(2-4-18)16-35-
    12-11-19-13-20(5-7-22(19)
    29(35)42)27-9-10-28(41-27
    )31(39)40/h1-10,13-15H,11
    -12,16H2,(H,37,38)(H,39,4
    0);
    OSYHMYWMHCPKMQ-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=
    O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O; O=C
    (O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)
    CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6; OC
    (=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(
    cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O    		 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    4237 3HW
    CHEMBL3422468
    ZINC000219058648    		 1 C29 H19 Cl2 N3 O5 S InChI=1S/C29H19Cl2N3O5S/c
    30-21-10-9-20(13-22(21)31
    )34-24(14-23(33-34)28(35)
    36)17-5-7-19(8-6-17)27(40
    )32-15-16-1-3-18(4-2-16)2
    5-11-12-26(39-25)29(37)38
    /h1-14H,15H2,(H,32,40)(H,
    35,36)(H,37,38);
    DUABZPJSLNDCHQ-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4
    cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2; c1cc(
    ccc1CNC(=S)c2ccc(cc2)c3cc(nn3c4ccc(c(c4)
    Cl)Cl)C(=O)O)c5ccc(o5)C(=O)O; O=C(O)c2nn
    (c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C(=S)NC
    c4ccc(cc4)c5oc(C(=O)O)cc5    		 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    4238 3HX
    CHEMBL375949
    ZINC000014977537    		 4 C8 H21 N7 O3 InChI=1S/C8H21N7O3/c9-3-5
    -14(16)6-7(10)2-1-4-12-8(
    11)13-15(17)18/h7,16H,1-6
    ,9-10H2,(H3,11,12,13)/t7-
    /m0/s1;
    HUOGRSGQHCPAGO-ZETCQYMHSA-N    		 NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O; [
    O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN; N
    CCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O;
    [H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O
    )[O-]; [H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)
    [O-]    		 (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
    4239 3HY
    CHEMBL3337531
    ZINC000000388761    		 1 C7 H8 O2 InChI=1S/C7H8O2/c8-5-6-2-
    1-3-7(9)4-6/h1-4,8-9H,5H2;
    OKVJCVWFVRATSG-UHFFFAOYSA-N    		 OCc1cccc(O)c1; c1cc(cc(c1)O)CO; OCc1cc(O
    )ccc1    		 3-(hydroxymethyl)phenol
    4240 3HZ
    ZINC000219058743    		 1 C31 H23 Cl2 N3 O6 InChI=1S/C31H23Cl2N3O6/c1
    -18(37)35(17-20-4-8-22(9-
    5-20)28-12-13-29(42-28)31
    (40)41)16-19-2-6-21(7-3-1
    9)27-15-26(30(38)39)34-36
    (27)23-10-11-24(32)25(33)
    14-23/h2-15H,16-17H2,1H3,
    (H,38,39)(H,40,41);
    BZWATIDSWCBFFH-UHFFFAOYSA-N    		 CC(=O)N(Cc1ccc(cc1)c2ccc(o2)C(=O)O)Cc3cc
    c(cc3)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O; O
    =C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc
    3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5;
    CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3cc
    c(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O    		 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    4241 3I0
    CHEMBL60494
    ZINC000001648147    		 2 C10 H9 N O7 S2 InChI=1S/C10H9NO7S2/c11-8
    -3-6(19(13,14)15)1-5-2-7(
    20(16,17)18)4-9(12)10(5)8
    /h1-4,12H,11H2,(H,13,14,1
    5)(H,16,17,18);
    APRRQJCCBSJQOQ-UHFFFAOYSA-N    		 c1c2cc(cc(c2c(cc1S(=O)(=O)O)N)O)S(=O)(=O
    )O; Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S
    ](O)(=O)=O; O=S(=O)(O)c1cc2cc(cc(O)c2c(N
    )c1)S(=O)(=O)O    		 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
    4242 3I2 2 C6 H15 O14 P3 InChI=1S/C6H15O14P3/c7-2-
    1-3(18-21(9,10)11)4(8)6(2
    0-23(15,16)17)5(2)19-22(1
    2,13)14/h2-8H,1H2,(H2,9,1
    0,11)(H2,12,13,14)(H2,15,
    16,17)/t2-,3-,4+,5-,6-/m1
    /s1;
    GHYKQXTYUPPQMF-VFUOTHLCSA-N    		 O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P
    ](O)(O)=O)[CH]1O[P](O)(O)=O; O[C@@H]1C[C
    @@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)
    (O)=O)[C@@H]1O[P](O)(O)=O; C1C(C(C(C(C1O
    P(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O; C1[
    C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)
    O)O)OP(=O)(O)O)OP(=O)(O)O)O    		 D-3-deoxy-myo-inositol 1,4,6-trisphosphate;
    [(1R,2S,3R,4R,5R)-2,5-bis(oxidanyl)-3,4-diphosphonooxy-cyclohexyl] dihydrogen phosphate
    4243 3I3
    CHEMBL4791134    		 1 C19 H20 F3 N5 O2 S InChI=1S/C19H20F3N5O2S/c1
    -30(28,29)15-6-2-5-12-13(
    9-24-17(12)15)16-14(19(20
    ,21)22)10-25-18(27-16)26-
    11-4-3-7-23-8-11/h2,5-6,9
    -11,23-24H,3-4,7-8H2,1H3,
    (H,25,26,27)/t11-/m0/s1;
    NUMHIIKAGFNIFT-NSHDSACASA-N    		 CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(
    F)F)NC1CCCNC1; CS(=O)(=O)c1cccc2c1[nH]cc
    2c3c(cnc(n3)N[C@H]4CCCNC4)C(F)(F)F; C[S]
    (=O)(=O)c1cccc2c1[nH]cc2c3nc(N[C@H]4CCCN
    C4)ncc3C(F)(F)F; CS(=O)(=O)c1cccc2c1[nH]
    cc2c3c(cnc(n3)NC4CCCNC4)C(F)(F)F; C[S](=
    O)(=O)c1cccc2c1[nH]cc2c3nc(N[CH]4CCCNC4)
    ncc3C(F)(F)F    		 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
    4244 3I4 1 C12 H18 N4 O6 S InChI=1S/C12H18N4O6S/c13-
    12(19)10(6-17)16-11(18)5-
    15-22-7-8-1-3-9(4-2-8)23(
    14,20)21/h1-4,10,15,17H,5
    -7H2,(H2,13,19)(H,16,18)(
    H2,14,20,21)/t10-/m0/s1;
    HDEXNCBCWPNBNC-JTQLQIEISA-N    		 c1cc(ccc1CONCC(=O)N[C@@H](CO)C(=O)N)S(=O
    )(=O)N; NC(=O)[CH](CO)NC(=O)CNOCc1ccc(cc
    1)[S](N)(=O)=O; c1cc(ccc1CONCC(=O)NC(CO)
    C(=O)N)S(=O)(=O)N; NC(=O)[C@H](CO)NC(=O)
    CNOCc1ccc(cc1)[S](N)(=O)=O    		 (2S)-3-oxidanyl-2-[2-[(4-sulfamoylphenyl)methoxyamino]ethanoylamino]propanamide
    4245 3I5 2 C16 H16 F N3 O2 InChI=1S/C16H16FN3O2/c17-
    10-3-4-12-11(7-10)9(8-18-
    12)6-13-16(22)20-5-1-2-14
    (20)15(21)19-13/h3-4,7-8,
    13-14,18H,1-2,5-6H2,(H,19
    ,21)/t13-,14-/m0/s1;
    QHFFEBFSFYNLNZ-KBPBESRZSA-N    		 c1cc2c(cc1F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O
    )N3; Fc1ccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4
    CCCN4C3=O)c2c1; c1cc2c(cc1F)c(c[nH]2)C[C
    @H]3C(=O)N4CCC[C@H]4C(=O)N3; Fc1ccc2[nH]
    cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c2c1    		 (3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    4246 3I6
    CHEMBL4741442
    ZINC000095920584    		 1 C13 H16 Br N5 O3 S InChI=1S/C13H16BrN5O3S/c1
    -8(7-20)17-12-11(14)6-16-
    13(19-12)18-9-2-4-10(5-3-
    9)23(15,21)22/h2-6,8,20H,
    7H2,1H3,(H2,15,21,22)(H2,
    16,17,18,19)/t8-/m1/s1;
    MJIALGDLOLWBRQ-MRVPVSSYSA-N    		 C[C@H](CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=O)(=
    O)N)Br; CC(CO)Nc1c(cnc(n1)Nc2ccc(cc2)S(=
    O)(=O)N)Br; C[C@H](CO)Nc1nc(Nc2ccc(cc2)[
    S](N)(=O)=O)ncc1Br; C[CH](CO)Nc1nc(Nc2cc
    c(cc2)[S](N)(=O)=O)ncc1Br; O=S(=O)(N)c1c
    cc(cc1)Nc2nc(c(Br)cn2)NC(C)CO    		 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
    4247 3I7 4 C19 H21 N4 O2 InChI=1S/C19H20N4O2/c20-9
    -4-10-25-18-11-14(15-12-2
    1-22-13-15)7-8-17(18)19(2
    4)23-16-5-2-1-3-6-16/h1-3
    ,5-8,11-13H,4,9-10,20H2,(
    H,21,22)(H,23,24)/p+1;
    KLMWPYHIMXLJIE-UHFFFAOYSA-O    		 O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccc
    cc3; [NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c
    3c[nH]nc3; c1ccc(cc1)NC(=O)c2ccc(cc2OCCC
    [NH3+])c3c[nH]nc3    		 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
    4248 3IA 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2-,3-,4+,5+,6+
    /m0/s1;
    MMWCIQZXVOZEGG-ADOSBGCESA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(
    =O)(O)O)O)O; O[CH]1[CH](O)[CH](O[P](O)(O
    )=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O
    )(O)=O; [C@@H]1([C@@H]([C@H]([C@@H]([C@H
    ]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(
    O)O)O)O; O[C@H]1[C@H](O)[C@@H](O[P](O)(O
    )=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O
    [P](O)(O)=O    		 L-scyllo-inositol 1,2,4-trisphosphate;
    [(1R,2S,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
    4249 3IB
    CHEMBL582878
    DB02740
    ZINC000000057378    		 6 C12 H13 N O2 InChI=1S/C12H13NO2/c14-12
    (15)7-3-4-9-8-13-11-6-2-1
    -5-10(9)11/h1-2,5-6,8,13H
    ,3-4,7H2,(H,14,15);
    JTEDVYBZBROSJT-UHFFFAOYSA-N    		 OC(=O)CCCc1c[nH]c2ccccc12; c1ccc2c(c1)c(
    c[nH]2)CCCC(=O)O; O=C(O)CCCc2c1ccccc1nc2    		 3-INDOLEBUTYRIC ACID
    4250 3ID
    CHEMBL92636
    DB01811
    ZINC000000895800    		 3 C8 H7 N O2 InChI=1S/C8H7NO2/c10-7-3-
    5-1-2-9-6(5)4-8(7)11/h1-4
    ,9-11H;
    SGNZYJXNUURYCH-UHFFFAOYSA-N    		 Oc1cc2c(cc1O)ncc2; c1c[nH]c2c1cc(c(c2)O)
    O; Oc1cc2[nH]ccc2cc1O    		 3H-INDOLE-5,6-DIOL
    4251 3IE
    ZINC000002572631    		 6 C4 H11 N O InChI=1S/C4H11NO/c1-4(5)3
    -6-2/h4H,3,5H2,1-2H3/t4-/
    m0/s1;
    NXMXETCTWNXSFG-BYPYZUCNSA-N    		 COC[C@H](C)N; CC(COC)N; COC[CH](C)N; C[C
    @@H](COC)N    		 (2~{S})-1-methoxypropan-2-amine
    4252 3IF
    CHEMBL5173634    		 2 C25 H23 N5 O3 InChI=1S/C25H23N5O3/c1-30
    -20-13-18(10-9-16-7-8-16)
    11-12-21(20)33-15-19(25(3
    0)32)26-24(31)23-27-22(28
    -29-23)14-17-5-3-2-4-6-17
    /h2-6,11-13,16,19H,7-8,14
    -15H2,1H3,(H,26,31)(H,27,
    28,29)/t19-/m0/s1;
    QDIMLDKKJUQINI-IBGZPJMESA-N    		 CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)C
    c4ccccc4)C#CC5CC5; CN1C(=O)[CH](COc2ccc(
    cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn
    4; CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH
    ]c(nn3)Cc4ccccc4)C#CC5CC5; CN1C(=O)[C@H]
    (COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5
    ccccc5)nn4    		 N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
    4253 3IG
    CHEMBL240355
    DB07059
    ZINC000014966323    		 2 C20 H26 N6 O3 InChI=1S/C20H26N6O3/c1-5-
    13-16(17(21)25-19(22)24-1
    3)12-6-7-15-14(10-12)26(9
    -8-23-11(2)27)18(28)20(3,
    4)29-15/h6-7,10H,5,8-9H2,
    1-4H3,(H,23,27)(H4,21,22,
    24,25);
    GBXSOZDYCSBLQX-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3
    )(C)C)CCNC(=O)C; O=C(NCCN1c3c(OC(C1=O)(C
    )C)ccc(c2c(nc(nc2N)N)CC)c3)C; CCc1nc(N)n
    c(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c
    2    		 N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE
    4254 3IH 0 C35 H48 N6 O8 InChI=1S/C35H48N6O8/c1-20
    (2)16-27(39-35(47)30(21(3
    )4)40-31(43)23(6)37-34(46
    )28-17-22(5)49-41-28)33(4
    5)38-26(18-25-14-15-36-32
    (25)44)12-13-29(42)48-19-
    24-10-8-7-9-11-24/h7-13,1
    7,20-21,23,25-27,30H,14-1
    6,18-19H2,1-6H3,(H,36,44)
    (H,37,46)(H,38,45)(H,39,4
    7)(H,40,43)/b13-12+/t23-,
    25-,26+,27-,30-/m0/s1;
    IDBWWEGDLCFCTD-VNEMRZQUSA-N    		 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N
    C(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)\C=C\C(=O)OCc3ccccc3; Cc1cc(n
    o1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=
    O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CC
    NC2=O)C=CC(=O)OCc3ccccc3; n1c(cc(o1)C)C(
    =O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=
    O)NC(\C=C\C(=O)OCc2ccccc2)CC3CCNC3=O; CC
    (C)C[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)c
    1cc(C)on1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O
    )C=CC(=O)OCc3ccccc3; Cc1cc(no1)C(=O)NC(C
    )C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC
    2CCNC2=O)C=CC(=O)OCc3ccccc3    		 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE;
    (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER
    4255 3II
    ZINC000058638552    		 2 C32 H34 Cl2 N4 O5 InChI=1S/C32H34Cl2N4O5/c1
    -42-25-10-11-26(28(19-25)
    43-2)30(40)36-16-13-32(14
    -17-36)31(41)37(21-38(32)
    24-6-4-3-5-7-24)20-29(39)
    35-15-12-22-8-9-23(33)18-
    27(22)34/h3-11,18-19H,12-
    17,20-21H2,1-2H3,(H,35,39
    );
    TWOVSEVREOPZGM-UHFFFAOYSA-N    		 COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4
    ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1; COc1
    ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4
    ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl; Clc1ccc(
    c(Cl)c1)CCNC(=O)CN3C(=O)C5(N(c2ccccc2)C3
    )CCN(C(=O)c4ccc(OC)cc4OC)CC5    		 N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
    4256 3IK 1 C15 H33 N O5 InChI=1S/C15H33NO5/c1-12(
    16)8-19-14(3)10-21-15(4)1
    1-20-13(2)9-18-7-6-17-5/h
    12-15H,6-11,16H2,1-5H3/t1
    2-,13+,14-,15+/m1/s1;
    JXGRSFWTZMOYKY-BARDWOONSA-N    		 CC(COC(C)COC(C)COC(C)COCCOC)N; C[C@H](CO
    [C@H](C)CO[C@@H](C)CO[C@@H](C)COCCOC)N;
    COCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@
    @H](C)N; COCCOC[CH](C)OC[CH](C)OC[CH](C)
    OC[CH](C)N    		 (2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
    4257 3IL
    DB07060
    ZINC000000039098    		 5 C11 H11 N O3 InChI=1S/C11H11NO3/c13-10
    (11(14)15)5-7-6-12-9-4-2-
    1-3-8(7)9/h1-4,6,10,12-13
    H,5H2,(H,14,15)/t10-/m0/s
    1;
    XGILAAMKEQUXLS-JTQLQIEISA-N    		 O[CH](Cc1c[nH]c2ccccc12)C(O)=O; c1ccc2c(
    c1)c(c[nH]2)C[C@@H](C(=O)O)O; O[C@@H](Cc
    1c[nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[n
    H]2)CC(C(=O)O)O; O=C(O)C(O)Cc2c1ccccc1nc
    2    		 3-(INDOL-3-YL) LACTATE;
    (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID
    4258 3IM
    CHEMBL146
    DB16863
    ZINC000001481993    		 1 C15 H24 O InChI=1S/C15H24O/c1-10-8-
    11(14(2,3)4)13(16)12(9-10
    )15(5,6)7/h8-9,16H,1-7H3;
    NLZUEZXRPGMBCV-UHFFFAOYSA-N    		 Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C; Cc1cc(
    c(c(c1)C(C)(C)C)O)C(C)(C)C    		 2,6-ditert-butyl-4-methyl-phenol;
    2,6-di-tert-butyl-p-cresol
    4259 3IN
    DB02785
    ZINC000024447263    		 6 C37 H55 Cl N8 O5 InChI=1S/C37H55ClN8O5/c1-
    24-11-12-30(48)31(24)41-3
    4(49)26(19-25-9-7-6-8-10-
    25)20-27(47)22-45-17-18-4
    6(23-29(45)35(50)42-37(2,
    3)4)36(51)28-21-39-33(32(
    38)40-28)44-15-13-43(5)14
    -16-44/h6-10,21,24,26-27,
    29-31,47-48H,11-20,22-23H
    2,1-5H3,(H,41,49)(H,42,50
    )/t24-,26+,27-,29-,30+,31
    -/m0/s1;
    SQZXWXXIPWXBCL-CYTJBAGBSA-N    		 C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)C
    N2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4
    CCN(C)CC4)c(Cl)n3)Cc5ccccc5; C[C@H]1CC[C
    @H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](
    C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)c4
    cnc(c(n4)Cl)N5CCN(CC5)C)O)O; O=C(NC1C(C)
    CCC1O)C(Cc2ccccc2)CC(O)CN5C(C(=O)NC(C)(C
    )C)CN(C(=O)c3nc(Cl)c(nc3)N4CCN(C)CC4)CC5
    ; CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(C
    C3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CC
    N(CC5)C)O)O; C[C@H]1CC[C@@H](O)[C@H]1NC(
    =O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC
    (C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)C
    c5ccccc5    		 N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
    4260 3IO
    CHEMBL485012
    ZINC000001532617    		 15 C11 H9 N O3 InChI=1S/C11H9NO3/c13-10(
    11(14)15)5-7-6-12-9-4-2-1
    -3-8(7)9/h1-4,6,12H,5H2,(
    H,14,15);
    RSTKLPZEZYGQPY-UHFFFAOYSA-N    		 O=C(O)C(=O)Cc2c1ccccc1nc2; c1ccc2c(c1)c(
    c[nH]2)CC(=O)C(=O)O; OC(=O)C(=O)Cc1c[nH]
    c2ccccc12    		 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
    4261 3IP
    CHEMBL194009
    DB02352
    ZINC000018996118    		 3 C12 H12 N2 O InChI=1S/C12H12N2O/c13-12
    -11(7-4-8-14-12)15-9-10-5
    -2-1-3-6-10/h1-8H,9H2,(H2
    ,13,14);
    NMCBWICNRJLKKM-UHFFFAOYSA-N    		 O(c1cccnc1N)Cc2ccccc2; c1ccc(cc1)COc2ccc
    nc2N; Nc1ncccc1OCc2ccccc2    		 3-(BENZYLOXY)PYRIDIN-2-AMINE
    4262 3IQ 1 C13 H16 N3 InChI=1S/C13H15N3/c1-9-5-
    10(7-14-6-9)12-8-16-13-11
    (12)3-2-4-15-13/h2-5,8-9,
    14H,6-7H2,1H3,(H,15,16)/p
    +1/t9-/m1/s1;
    HNDPIXZRQWKEFZ-SECBINFHSA-O    		 CC1C[NH2+]CC(=C1)c2c[nH]c3c2cccn3; C[CH]
    1C[NH2+]CC(=C1)c2c[nH]c3ncccc23; C[C@H]1
    C[NH2+]CC(=C1)c2c[nH]c3c2cccn3; C[C@H]1C
    [NH2+]CC(=C1)c2c[nH]c3ncccc23; CC1C=C(C[
    NH2+]C1)c1c[NH]c2ncccc21    		 (3R)-3-methyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-1-ium
    4263 3IR
    ZINC000000196534    		 2 C13 H12 N2 O S InChI=1S/C13H12N2OS/c16-1
    2(15-13-14-6-7-17-13)11-8
    -10(11)9-4-2-1-3-5-9/h1-7
    ,10-11H,8H2,(H,14,15,16)/
    t10-,11+/m0/s1;
    ZOOMNALRJFPRHO-WDEREUQCSA-N    		 c1ccc(cc1)[C@@H]2C[C@H]2C(=O)Nc3nccs3; O
    =C(Nc1sccn1)[C@@H]2C[C@H]2c3ccccc3; c1cc
    c(cc1)C2CC2C(=O)Nc3nccs3; O=C(Nc1sccn1)[
    CH]2C[CH]2c3ccccc3    		 (1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide;
    ((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide
    4264 3IS
    CHEMBL2381491
    ZINC000000161358    		 2 C8 H6 Cl N O InChI=1S/C8H6ClNO/c9-6-1-
    2-7-5(3-6)4-8(11)10-7/h1-
    3H,4H2,(H,10,11);
    WWJLCYHYLZZXBE-UHFFFAOYSA-N    		 Clc1ccc2NC(=O)Cc2c1; c1cc2c(cc1Cl)CC(=O)
    N2    		 5-chloranyl-1,3-dihydroindol-2-one
    4265 3IT
    CHEMBL4549174
    ZINC000000082544    		 2 C10 H10 O2 InChI=1S/C10H10O2/c1-7(2)
    8-5-3-4-6-9(11)10(8)12/h3
    -6H,1H2,2H3,(H,11,12);
    AYEFINNLGCCCNK-UHFFFAOYSA-N    		 CC(=C)C1=C(C(=O)C=CC=C1)O; CC(=C)C1=C(O)
    C(=O)C=CC=C1; C=C(/C)C=1C=CC=CC(=O)C=1O    		 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one;
    3-isopropenyl-tropolone
    4266 3IU 2 C27 H27 N5 O4 InChI=1S/C27H27N5O4/c1-32
    -22-15-20(8-7-18-11-13-35
    -14-12-18)9-10-23(22)36-1
    7-21(27(32)34)28-26(33)25
    -29-24(30-31-25)16-19-5-3
    -2-4-6-19/h2-6,9-10,15,18
    ,21H,11-14,16-17H2,1H3,(H
    ,28,33)(H,29,30,31)/t21-/
    m0/s1;
    LIXYKOPHOIRESO-NRFANRHFSA-N    		 CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(
    nn3)Cc4ccccc4)C#CC5CCOCC5; CN1C(=O)[C@H]
    (COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(
    Cc5ccccc5)nn4; CN1C(=O)[CH](COc2ccc(cc12
    )C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
    ; CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3
    )Cc4ccccc4)C#CC5CCOCC5    		 N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
    4267 3IV 1 C16 H30 O2 InChI=1S/C16H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16(17)18/h5-6H,2-4,7
    -15H2,1H3,(H,17,18)/b6-5+;
    JGMYDQCXGIMHLL-AATRIKPKSA-N    		 CCCC/C=C/CCCCCCCCCC(=O)O; CCCC/C=C/CCCCC
    CCCCC(O)=O; CCCCC=CCCCCCCCCCC(O)=O; O=C(
    O)CCCCCCCCC\C=C\CCCC; CCCCC=CCCCCCCCCCC(
    =O)O    		 (11E)-hexadec-11-enoic acid
    4268 3IX 2 C41 H66 N7 O17 P3 S InChI=1S/C41H66N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-20-21-
    32(50)69-25-24-43-31(49)2
    2-23-44-39(53)36(52)41(2,
    3)27-62-68(59,60)65-67(57
    ,58)61-26-30-35(64-66(54,
    55)56)34(51)40(63-30)48-2
    9-47-33-37(42)45-28-46-38
    (33)48/h8-9,11-12,14-15,1
    7-18,28-30,34-36,40,51-52
    H,4-7,10,13,16,19-27H2,1-
    3H3,(H,43,49)(H,44,53)(H,
    57,58)(H,59,60)(H2,42,45,
    46)(H2,54,55,56)/b9-8-,12
    -11-,15-14-,18-17-/t30-,3
    4-,35-,36+,40-/m1/s1;
    JDEPVTUUCBFJIW-YQVDHACTSA-N    		 CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCC
    CCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CCCCC/C=C\C/C=C\C/C=C\C/C
    =C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(
    C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    O; CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)S
    CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate;
    Arachidonyl-CoA
    4269 3IY 1 C50 H91 N O8 P InChI=1S/C50H90NO8P/c1-6-
    8-10-12-14-16-17-18-19-20
    -21-22-23-24-25-26-27-28-
    29-30-31-32-33-35-37-39-4
    1-43-50(53)59-48(47-58-60
    (54,55)57-45-44-51(3,4)5)
    46-56-49(52)42-40-38-36-3
    4-15-13-11-9-7-2/h8,10,14
    ,16,25-26,28-29,31-32,48H
    ,6-7,9,11-13,15,17-24,27,
    30,33-47H2,1-5H3/p+1/b10-
    8-,16-14-,26-25-,29-28-,3
    2-31-/t48-/m1/s1;
    JZJDDTSQGYPVAU-XFFLUJDDSA-O    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)
    (C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CC
    C=CCC; CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O
    )OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C
    /C=C\CCCCCCCC/C=C\C/C=C\CC; CCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC
    (=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC;
    C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC
    CCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCC
    CC/C=C\C/C=C\CC; CCCCCCCCCCCC(=O)OC[C@H]
    (CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC
    \C=C/C/C=C\C\C=C/CCCCCCCC\C=C/C\C=C/CC    		 [(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoate
    4270 3IZ 1 C12 H27 N O4 InChI=1S/C12H27NO4/c1-10(
    13)7-16-12(3)9-17-11(2)8-
    15-6-5-14-4/h10-12H,5-9,1
    3H2,1-4H3/t10-,11-,12-/m1
    /s1;
    JAVLCTSZYWYEEE-IJLUTSLNSA-N    		 C[C@H](CO[C@H](C)CO[C@H](C)COCCOC)N; COC
    COC[C@@H](C)OC[C@@H](C)OC[C@@H](C)N; COC
    COC[CH](C)OC[CH](C)OC[CH](C)N; CC(COC(C)
    COC(C)COCCOC)N    		 (2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
    4271 3J0
    CHEMBL3422469
    ZINC000219058818    		 1 C29 H19 Cl2 N3 O5 S InChI=1S/C29H19Cl2N3O5S/c
    30-21-10-9-20(13-22(21)31
    )34-24(14-23(33-34)28(35)
    36)17-3-1-16(2-4-17)15-32
    -27(40)19-7-5-18(6-8-19)2
    5-11-12-26(39-25)29(37)38
    /h1-14H,15H2,(H,32,40)(H,
    35,36)(H,37,38);
    KWYNKWNVQJPKES-UHFFFAOYSA-N    		 O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(c
    c3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5; c1c
    c(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c
    4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O; OC(=O)c1
    oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(n
    n4c5ccc(Cl)c(Cl)c5)C(O)=O    		 5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    4272 3J1
    ZINC000230471281    		 1 C19 H16 N4 O2 InChI=1S/C19H16N4O2/c1-23
    -10-15(9-20-23)12-5-7-13(
    8-6-12)18-21-17-14(11-24)
    3-2-4-16(17)19(25)22-18/h
    2-10,24H,11H2,1H3,(H,21,2
    2,25);
    QFGWEEXXBWEZBP-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3
    )CO; Cn1cc(cn1)c2ccc(cc2)C3=Nc4c(CO)cccc
    4C(=O)N3; O=C1c4cccc(c4N=C(N1)c3ccc(c2cn
    (nc2)C)cc3)CO    		 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
    4273 3J2
    CHEMBL487996
    ZINC000005015081    		 0 C19 H22 O7 InChI=1S/C19H22O7/c1-6(2)
    11-9-7(5-8(20)24-11)18(3)
    14-12(10(9)21)26-17(23)19
    (14,4)15(22)13-16(18)25-1
    3/h5-6,10,12-16,21-22H,1-
    4H3/t10-,12-,13-,14-,15+,
    16-,18-,19-/m1/s1;
    DGNOPGIIPQKNHD-RSKPZANQSA-N    		 CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C
    )O5)O)(C(=O)O3)C)O; CC(C)C1=C2[C@H]([C@@
    H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(
    C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O; CC(C)C1
    =C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5
    O[CH]5[C](C)([CH]34)C2=CC(=O)O1; O=C1OC(
    =C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O)
    C)C)C(C)C; CC(C)C1=C2[C@@H](O)[C@H]3OC(=
    O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C
    )([C@@H]34)C2=CC(=O)O1    		 Nagilactone C
    4274 3J3
    ZINC000263621309    		 1 C11 H22 N2 O10 S2 InChI=1S/C11H22N2O10S2/c1
    2-25(20,21)23-6-1-3-13(4-
    2-6)24(18,19)11-10(17)9(1
    6)8(15)7(5-14)22-11/h6-11
    ,14-17H,1-5H2,(H2,12,20,2
    1)/t7-,8+,9+,10-,11-/m1/s
    1;
    YWFAXYRITIKYCW-ZKKRXERASA-N    		 O=S(=O)(N1CCC(OS(=O)(=O)N)CC1)C2OC(C(O)C
    (O)C2O)CO; C1CN(CCC1OS(=O)(=O)N)S(=O)(=O
    )C2C(C(C(C(O2)CO)O)O)O; N[S](=O)(=O)O[CH
    ]1CCN(CC1)[S](=O)(=O)[CH]2O[CH](CO)[CH](
    O)[CH](O)[CH]2O; N[S](=O)(=O)O[C@@H]1CCN
    (CC1)[S](=O)(=O)[C@H]2O[C@H](CO)[C@H](O)
    [C@H](O)[C@H]2O; C1CN(CCC1OS(=O)(=O)N)S(
    =O)(=O)[C@@H]2[C@@H]([C@H]([C@H]([C@H](O
    2)CO)O)O)O    		 (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol
    4275 3J4 2 C10 H20 N2 O10 S2 InChI=1S/C10H20N2O10S2/c1
    1-24(19,20)22-5-1-2-12(3-
    5)23(17,18)10-9(16)8(15)7
    (14)6(4-13)21-10/h5-10,13
    -16H,1-4H2,(H2,11,19,20)/
    t5-,6?,7-,8+,9+,10+/m1/s1;
    TWZVGIAZMOMKML-NGXNFIGVSA-N    		 N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C
    @@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2
    O; O=S(=O)(N1CCC(OS(=O)(=O)N)C1)C2OC(C(O
    )C(O)C2O)CO; C1CN(CC1OS(=O)(=O)N)S(=O)(=
    O)C2C(C(C(C(O2)CO)O)O)O; C1CN(C[C@@H]1OS
    (=O)(=O)N)S(=O)(=O)[C@H]2[C@H]([C@H]([C@
    @H](C(O2)CO)O)O)O; N[S](=O)(=O)O[CH]1CCN
    (C1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH]
    (O)[CH]2O    		 (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol
    4276 3J5
    ZINC000230471341    		 1 C27 H29 N5 O2 InChI=1S/C27H29N5O2/c1-17
    -13-24(32-12-11-31(3)18(2
    )15-32)28-14-23(17)19-7-9
    -20(10-8-19)26-29-25-21(1
    6-33)5-4-6-22(25)27(34)30
    -26/h4-10,13-14,18,33H,11
    -12,15-16H2,1-3H3,(H,29,3
    0,34)/t18-/m0/s1;
    CFSYLGXBPQXCCL-SFHVURJKSA-N    		 C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C
    4=Nc5c(CO)cccc5C(=O)N4; Cc1cc(ncc1c2ccc(
    cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](
    C5)C)C; Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc
    4C(=O)N3)CO)N5CCN(C(C5)C)C; O=C1c5cccc(c
    5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC
    4)C)C)CO; C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3
    ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4    		 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
    4277 3J6
    CHEMBL513300
    ZINC000005457778    		 0 C15 H20 O6 InChI=1S/C15H20O6/c1-7-3-
    9-14(5-16,11(19)10(7)18)1
    3(2)4-8(17)12(21-9)15(13)
    6-20-15/h3,8-9,11-12,16-1
    7,19H,4-6H2,1-2H3/t8-,9-,
    11-,12-,13-,14-,15+/m1/s1;
    LINOMUASTDIRTM-QGRHZQQGSA-N    		 CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)
    [C]2(CO)[CH](O)C1=O; CC1=C[C@@H]2[C@]([C
    @@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34C
    O4)O2)O)C)CO; O=C4C(=CC3OC2C1(OC1)C(CC2O
    )(C)C3(CO)C4O)C; CC1=CC2C(C(C1=O)O)(C3(C
    C(C(C34CO4)O2)O)C)CO; CC1=C[C@H]2O[C@@H]
    3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[
    C@H](O)C1=O    		 (3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
    4278 3J7
    CHEMBL3338838
    ZINC000212415040    		 4 C18 H19 N7 InChI=1S/C18H19N7/c1-18(2
    ,19)10-21-17-13-5-6-20-9-
    15(13)23-16(24-17)11-3-4-
    14-12(7-11)8-22-25-14/h3-
    9H,10,19H2,1-2H3,(H,22,25
    )(H,21,23,24);
    PTOPXBFSXASLNA-UHFFFAOYSA-N    		 n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)
    C; CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn
    [nH]4)N; CC(C)(N)CNc1nc(nc2cnccc12)c3ccc
    4[nH]ncc4c3    		 N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
    4279 3J8
    CHEMBL2289232
    ZINC000003873998    		 4 C13 H10 N2 O InChI=1S/C13H10N2O/c1-15-
    10-6-3-2-5-9(10)14-13-11(
    15)7-4-8-12(13)16/h2-8H,1
    H3;
    YNCMLFHHXWETLD-UHFFFAOYSA-N    		 CN1c2ccccc2N=C3C1=CC=CC3=O; O=C3C2=Nc1c(
    cccc1)N(C2=CC=C3)C; CN1c2ccccc2N=C3C(=O)
    C=CC=C13    		 5-methylphenazin-1(5H)-one;
    Pyocyanin;
    Pyrocyanine;
    Sanasin;
    Sanazin
    4280 3J9
    CHEMBL3357661
    ZINC000145613149    		 1 C20 H20 F N3 O3 InChI=1S/C20H20FN3O3/c1-1
    9-7-3-9-25-17(19)20(11-26
    -18(22)24-20)14-10-12(5-6
    -15(14)27-19)13-4-2-8-23-
    16(13)21/h2,4-6,8,10,17H,
    3,7,9,11H2,1H3,(H2,22,24)
    /t17-,19-,20-/m0/s1;
    DMNHLGOPJBTFQJ-IHPCNDPISA-N    		 CC12CCCOC1C3(COC(=N3)N)c4cc(ccc4O2)c5ccc
    nc5F; Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(O
    C3)N)C)cc5; C[C@]12CCCO[C@@H]1[C@]3(COC(
    =N3)N)c4cc(ccc4O2)c5cccnc5F; C[C]12CCCO[
    CH]1[C]3(COC(=N3)N)c4cc(ccc4O2)c5cccnc5F    		 (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
    4281 3JA
    CHEMBL3393439
    ZINC000210747364    		 1 C14 H16 N6 O InChI=1S/C14H16N6O/c1-19-
    8-10(6-18-19)11-7-15-13-1
    2(11)14(17-9-16-13)20-2-4
    -21-5-3-20/h6-9H,2-5H2,1H
    3,(H,15,16,17);
    VNWKCLDQBNSJJO-UHFFFAOYSA-N    		 n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4; Cn1
    cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4; Cn1cc
    (cn1)c2c[nH]c3ncnc(N4CCOCC4)c23    		 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
    4282 3JB
    CHEMBL3393450
    ZINC000224867208    		 1 C20 H17 N7 O2 InChI=1S/C20H17N7O2/c1-12
    -25-18(26-29-12)16-10-27(
    5-6-28-16)20-17-15(9-22-1
    9(17)23-11-24-20)14-4-2-3
    -13(7-14)8-21/h2-4,7,9,11
    ,16H,5-6,10H2,1H3,(H,22,2
    3,24)/t16-/m1/s1;
    SAOVTENLRUIQAM-MRXNPFEDSA-N    		 Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5c
    ccc(c5)C#N)c34; Cc1nc(no1)C2CN(CCO2)c3c4
    c(c[nH]c4ncn3)c5cccc(c5)C#N; Cc1nc(no1)[
    C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5
    )C#N; Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH
    ]cc(c5cccc(c5)C#N)c34; N#Cc1cccc(c1)c5c2
    c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5    		 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    4283 3JC
    ZINC000000294722    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-9-1
    4-12(18-15(16)17-9)7-11(8
    -13(14)19)10-5-3-2-4-6-10
    /h2-6,11H,7-8H2,1H3,(H2,1
    6,17,18)/t11-/m0/s1;
    PHMJMYBSWXYOLM-NSHDSACASA-N    		 Cc1nc(N)nc2C[CH](CC(=O)c12)c3ccccc3; O=C
    3c1c(nc(nc1CC(c2ccccc2)C3)N)C; Cc1c2c(nc
    (n1)N)C[C@@H](CC2=O)c3ccccc3; Cc1c2c(nc(
    n1)N)CC(CC2=O)c3ccccc3; Cc1nc(N)nc2C[C@@
    H](CC(=O)c12)c3ccccc3    		 (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
    4284 3JD
    CHEMBL1094636
    DB11793
    ZINC000043206370    		 17 C19 H20 N4 O InChI=1S/C19H20N4O/c20-19
    (24)17-5-1-3-15-12-23(22-
    18(15)17)16-8-6-13(7-9-16
    )14-4-2-10-21-11-14/h1,3,
    5-9,12,14,21H,2,4,10-11H2
    ,(H2,20,24)/t14-/m1/s1;
    PCHKPVIQAHNQLW-CQSZACIVSA-N    		 c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)[C@@H]4
    CCCNC4; NC(=O)c1cccc2cn(nc12)c3ccc(cc3)[
    C@@H]4CCCNC4; c1cc2cn(nc2c(c1)C(=O)N)c3c
    cc(cc3)C4CCCNC4; NC(=O)c1cccc2cn(nc12)c3
    ccc(cc3)[CH]4CCCNC4; O=C(c1cccc2cn(nc12)
    c3ccc(cc3)C4CCCNC4)N    		 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide;
    Niraparib
    4285 3JE
    ZINC000098208446    		 1 C26 H20 P InChI=1S/C26H20P/c1-5-13-
    23(14-6-1)21-22-27(24-15-
    7-2-8-16-24,25-17-9-3-10-
    18-25)26-19-11-4-12-20-26
    /h1-20H/q+1;
    ASHQSKHFJGRKOP-UHFFFAOYSA-N    		 c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4c
    cccc4; C(#C[P+](c1ccccc1)(c2ccccc2)c3ccc
    cc3)c4ccccc4    		 triphenyl(phenylethynyl)phosphonium
    4286 3JF
    CHEMBL3344081
    ZINC000098208447    		 6 C24 H32 N4 O4 S InChI=1S/C24H32N4O4S/c1-1
    4-20(33-13-26-14)17-8-6-1
    6(7-9-17)11-25-22(31)19-1
    0-18(30)12-28(19)23(32)21
    (24(3,4)5)27-15(2)29/h6-9
    ,13,18-19,21,30H,10-12H2,
    1-5H3,(H,25,31)(H,27,29)/
    t18-,19+,21-/m1/s1;
    GFVIEZBZIUKYOG-SVFBPWRDSA-N    		 CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O
    )NCc2ccc(cc2)c3scnc3C)C(C)(C)C; O=C(NC(C
    (=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)
    C(C)(C)C)C; CC(=O)N[CH](C(=O)N1C[CH](O)C
    [CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O
    )C(C(C)(C)C)NC(=O)C)O; Cc1c(scn1)c2ccc(c
    c2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(
    C)(C)C)NC(=O)C)O    		 N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4287 3JG
    CHEMBL3343404
    ZINC000098208448    		 4 C21 H27 N3 O4 InChI=1S/C21H27N3O4/c1-21
    (2,3)9-19(26)24-12-16(25)
    8-17(24)20(27)23-10-14-4-
    6-15(7-5-14)18-11-22-13-2
    8-18/h4-7,11,13,16-17,25H
    ,8-10,12H2,1-3H3,(H,23,27
    )/t16-,17+/m1/s1;
    AWAYHHGNFTVEIB-SJORKVTESA-N    		 CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c
    3cnco3)O; CC(C)(C)CC(=O)N1C[C@@H](C[C@H]
    1C(=O)NCc2ccc(cc2)c3cnco3)O; CC(C)(C)CC(
    =O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3oc
    nc3; CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=
    O)NCc2ccc(cc2)c3ocnc3; O=C(N1CC(O)CC1C(=
    O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C    		 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
    4288 3JH
    CHEMBL3344087
    ZINC000098208449    		 4 C30 H43 N5 O5 S InChI=1S/C30H43N5O5S/c1-1
    7(2)12-23(33-19(4)36)27(3
    8)34-26(30(5,6)7)29(40)35
    -15-22(37)13-24(35)28(39)
    31-14-20-8-10-21(11-9-20)
    25-18(3)32-16-41-25/h8-11
    ,16-17,22-24,26,37H,12-15
    H2,1-7H3,(H,31,39)(H,33,3
    6)(H,34,38)/t22-,23+,24+,
    26-/m1/s1;
    PHMXBPXKHLNRTM-DDRRAVBJSA-N    		 CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N1C
    [C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C
    )C(C)(C)C; CC(C)C[CH](NC(C)=O)C(=O)N[CH]
    (C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c
    3scnc3C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)CN
    C(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)
    C)NC(=O)[C@H](CC(C)C)NC(=O)C)O; O=C(NC(C
    (=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scn
    c2C)cc3)C(C)(C)C)CC(C)C)C; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)C(CC(C)C)NC(=O)C)O    		 N-acetyl-L-leucyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4289 3JI 0 C16 H17 N2 O4 InChI=1S/C16H17N2O4/c19-1
    5(8-4-7-12-5-2-1-3-6-12)1
    7-14-11-18(22)10-9-13(14)
    16(20)21/h1-3,5-6,9-11,22
    H,4,7-8H2,(H,17,19)(H,20,
    21);
    OIKBSJUYAZAFGJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCCC(=O)NC2=C(C=C[N](=C2)O)C(=
    O)O; OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc
    2    		 3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
    4290 3JJ
    CHEMBL3344089
    ZINC000098208450    		 4 C30 H43 N5 O5 S InChI=1S/C30H43N5O5S/c1-1
    7-23(41-16-32-17)20-11-9-
    19(10-12-20)14-31-26(38)2
    2-13-21(37)15-35(22)28(40
    )25(30(6,7)8)34-27(39)24(
    29(3,4)5)33-18(2)36/h9-12
    ,16,21-22,24-25,37H,13-15
    H2,1-8H3,(H,31,38)(H,33,3
    6)(H,34,39)/t21-,22+,24-,
    25-/m1/s1;
    BSMNRBWKVZRMBK-PEISPCAHSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)
    (C)C)NC(=O)C)O; CC(=O)N[CH](C(=O)N[CH](C
    (=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3s
    cnc3C)C(C)(C)C)C(C)(C)C; CC(=O)N[C@H](C(
    =O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC
    c2ccc(cc2)c3scnc3C)C(C)(C)C)C(C)(C)C; Cc
    1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(
    C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)C)O; O=C
    (NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(
    c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C    		 N-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4291 3JK
    CHEMBL3344077
    ZINC000098208451    		 4 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-14
    -20(29-13-24-14)16-7-5-15
    (6-8-16)11-23-21(28)18-9-
    17(26)12-25(18)19(27)10-2
    2(2,3)4/h5-8,13,17-18,26H
    ,9-12H2,1-4H3,(H,23,28)/t
    17-,18+/m1/s1;
    MHBMGYUTFNIVKQ-MSOLQXFVSA-N    		 Cc1c(ocn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    CC(C)(C)C)O; Cc1ncoc1c2ccc(CNC(=O)[CH]3C
    [CH](O)CN3C(=O)CC(C)(C)C)cc2; Cc1ncoc1c2
    ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C
    )(C)C)cc2; Cc1c(ocn1)c2ccc(cc2)CNC(=O)[C
    @@H]3C[C@H](CN3C(=O)CC(C)(C)C)O; O=C(N1C
    C(O)CC1C(=O)NCc3ccc(c2ocnc2C)cc3)CC(C)(C
    )C    		 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-oxazol-5-yl)benzyl]-L-prolinamide
    4292 3JL
    ZINC000219657768    		 2 C12 H12 O6 InChI=1S/C12H12O6/c13-9(1
    4)6-2-4-7-3-1-5-8(11(15)1
    6)10(7)12(17)18/h1,3,5H,2
    ,4,6H2,(H,13,14)(H,15,16)
    (H,17,18);
    IPHJRPHIMBNGTQ-UHFFFAOYSA-N    		 OC(=O)CCCc1cccc(C(O)=O)c1C(O)=O; O=C(O)c
    1cccc(c1C(=O)O)CCCC(=O)O; c1cc(c(c(c1)C(
    =O)O)C(=O)O)CCCC(=O)O    		 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid;
    3-carboxypropyl-phthalic acid
    4293 3JM
    ZINC000219657871    		 1 C11 H10 O6 InChI=1S/C11H10O6/c12-8(1
    3)5-4-6-2-1-3-7(10(14)15)
    9(6)11(16)17/h1-3H,4-5H2,
    (H,12,13)(H,14,15)(H,16,1
    7);
    KVTUASDNLLIPPQ-UHFFFAOYSA-N    		 O=C(O)c1cccc(c1C(=O)O)CCC(=O)O; c1cc(c(c
    (c1)C(=O)O)C(=O)O)CCC(=O)O; OC(=O)CCc1cc
    cc(C(O)=O)c1C(O)=O    		 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid;
    3-carboxy-ethyl-phthalic acid
    4294 3JN
    ZINC000204184464    		 1 C12 H10 O6 InChI=1S/C12H10O6/c13-9(1
    4)6-2-4-7-3-1-5-8(11(15)1
    6)10(7)12(17)18/h1-5H,6H2
    ,(H,13,14)(H,15,16)(H,17,
    18)/b4-2+;
    IVICCMHKRTYMTD-DUXPYHPUSA-N    		 OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O; OC(=
    O)CC=Cc1cccc(C(O)=O)c1C(O)=O; c1cc(c(c(c
    1)C(=O)O)C(=O)O)C=CCC(=O)O; c1cc(c(c(c1)
    C(=O)O)C(=O)O)/C=C/CC(=O)O; O=C(O)C/C=C/
    c1cccc(C(=O)O)c1C(=O)O    		 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid;
    3-carboxy-propenyl-phthalic acid
    4295 3JO
    CHEMBL3344088
    ZINC000098208452    		 4 C33 H41 N5 O5 S InChI=1S/C33H41N5O5S/c1-2
    0-28(44-19-35-20)24-13-11
    -23(12-14-24)17-34-31(42)
    27-16-25(40)18-38(27)32(4
    3)29(33(3,4)5)37-30(41)26
    (36-21(2)39)15-22-9-7-6-8
    -10-22/h6-14,19,25-27,29,
    40H,15-18H2,1-5H3,(H,34,4
    2)(H,36,39)(H,37,41)/t25-
    ,26+,27+,29-/m1/s1;
    ALYDGEQICGMVIP-UYIZUTNXSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc4c
    cccc4)NC(=O)C)O; CC(=O)N[CH](Cc1ccccc1)C
    (=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3
    ccc(cc3)c4scnc4C)C(C)(C)C; O=C(NC(C(=O)N
    C(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)c
    c3)C(C)(C)C)Cc4ccccc4)C; Cc1c(scn1)c2ccc
    (cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=
    O)C(Cc4ccccc4)NC(=O)C)O; CC(=O)N[C@@H](C
    c1ccccc1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C
    @H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C    		 N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4296 3JP
    ZINC000219223403    		 1 C26 H32 Cl2 N2 O6 S InChI=1S/C26H32Cl2N2O6S/c
    1-4-17-16-29(10-11-36-20-
    8-9-24(34-2)25(15-20)35-3
    )26(31)23-7-5-6-22(17)30(
    23)37(32,33)21-13-18(27)1
    2-19(28)14-21/h8-9,12-15,
    17,22-23H,4-7,10-11,16H2,
    1-3H3/t17-,22+,23-/m0/s1;
    SOAFFLJOXUCIRE-IMRHEYAYSA-N    		 CCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3
    )Cl)Cl)CCOc4ccc(c(c4)OC)OC; CC[C@H]1CN(C
    (=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c
    3)Cl)Cl)CCOc4ccc(c(c4)OC)OC; CC[CH]1CN(C
    COc2ccc(OC)c(OC)c2)C(=O)[CH]3CCC[CH]1N3[
    S](=O)(=O)c4cc(Cl)cc(Cl)c4; Clc1cc(cc(Cl
    )c1)S(=O)(=O)N2C3C(=O)N(CC(C2CCC3)CC)CCO
    c4ccc(OC)c(OC)c4; CC[C@H]1CN(CCOc2ccc(OC
    )c(OC)c2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(
    =O)c4cc(Cl)cc(Cl)c4    		 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
    4297 3JQ
    ZINC000219223226    		 2 C26 H32 Cl2 N2 O8 S InChI=1S/C26H32Cl2N2O8S/c
    1-36-24-7-6-18(13-25(24)3
    7-2)38-9-8-29-14-20(23(32
    )15-31)21-4-3-5-22(26(29)
    33)30(21)39(34,35)19-11-1
    6(27)10-17(28)12-19/h6-7,
    10-13,20-23,31-32H,3-5,8-
    9,14-15H2,1-2H3/t20-,21+,
    22-,23-/m0/s1;
    JKYLGBPUGDRSCP-BJESRGMDSA-N    		 Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C
    2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4; COc1cc
    c(cc1OC)OCCN2C[C@@H]([C@H]3CCC[C@@H](C2=
    O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)[C@H](CO)O
    ; COc1ccc(OCCN2C[CH]([CH](O)CO)[CH]3CCC[
    CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)c
    c1OC; COc1ccc(OCCN2C[C@H]([C@@H](O)CO)[C
    @H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)
    c4)C2=O)cc1OC; COc1ccc(cc1OC)OCCN2CC(C3C
    CCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)C(C
    O)O    		 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1R)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    4298 3JR
    ZINC000219223310    		 2 C26 H32 Cl2 N2 O8 S InChI=1S/C26H32Cl2N2O8S/c
    1-36-24-7-6-18(13-25(24)3
    7-2)38-9-8-29-14-20(23(32
    )15-31)21-4-3-5-22(26(29)
    33)30(21)39(34,35)19-11-1
    6(27)10-17(28)12-19/h6-7,
    10-13,20-23,31-32H,3-5,8-
    9,14-15H2,1-2H3/t20-,21+,
    22-,23+/m0/s1;
    JKYLGBPUGDRSCP-GSPCLOLRSA-N    		 Clc1cc(cc(Cl)c1)S(=O)(=O)N2C3C(=O)N(CC(C
    2CCC3)C(O)CO)CCOc4ccc(OC)c(OC)c4; COc1cc
    c(cc1OC)OCCN2C[C@@H]([C@H]3CCC[C@@H](C2=
    O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)[C@@H](CO)
    O; COc1ccc(OCCN2C[CH]([CH](O)CO)[CH]3CCC
    [CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C2=O)
    cc1OC; COc1ccc(OCCN2C[C@H]([C@H](O)CO)[C
    @H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)
    c4)C2=O)cc1OC; COc1ccc(cc1OC)OCCN2CC(C3C
    CCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)C(C
    O)O    		 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-[(1S)-1,2-dihydroxyethyl]-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    4299 3JS
    CHEMBL3344085
    ZINC000098208453    		 4 C23 H28 N4 O5 S InChI=1S/C23H28N4O5S/c1-1
    3-21(33-12-25-13)16-5-3-1
    5(4-6-16)9-24-22(31)19-7-
    17(29)11-27(19)23(32)20-8
    -18(30)10-26(20)14(2)28/h
    3-6,12,17-20,29-30H,7-11H
    2,1-2H3,(H,24,31)/t17-,18
    -,19+,20+/m1/s1;
    CCBNFSALFGXMHG-ZRNYENFQSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)
    C4CC(CN4C(=O)C)O)O; CC(=O)N1C[C@H](O)C[C
    @H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(
    cc3)c4scnc4C; Cc1c(scn1)c2ccc(cc2)CNC(=O
    )[C@@H]3C[C@H](CN3C(=O)[C@@H]4C[C@H](CN4
    C(=O)C)O)O; CC(=O)N1C[CH](O)C[CH]1C(=O)N
    2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C
    ; O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4
    ccc(c3scnc3C)cc4)C    		 (4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4300 3JT
    CHEMBL3344078
    ZINC000098208454    		 4 C21 H27 N3 O3 S InChI=1S/C21H27N3O3S/c1-2
    1(2,3)9-19(26)24-12-16(25
    )8-17(24)20(27)23-10-14-4
    -6-15(7-5-14)18-11-22-13-
    28-18/h4-7,11,13,16-17,25
    H,8-10,12H2,1-3H3,(H,23,2
    7)/t16-,17+/m1/s1;
    ZFCSIIZHOAAIJZ-SJORKVTESA-N    		 CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2c
    cc(cc2)c3scnc3; CC(C)(C)CC(=O)N1CC(CC1C(
    =O)NCc2ccc(cc2)c3cncs3)O; CC(C)(C)CC(=O)
    N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scn
    c3; O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2)c
    c3)CC(C)(C)C; CC(C)(C)CC(=O)N1C[C@@H](C[
    C@H]1C(=O)NCc2ccc(cc2)c3cncs3)O    		 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4301 3JU
    CHEMBL3344079
    ZINC000098208455    		 4 C22 H29 N3 O3 S InChI=1S/C22H29N3O3S/c1-1
    4-20(29-13-24-14)16-7-5-1
    5(6-8-16)11-23-21(28)18-9
    -17(26)12-25(18)19(27)10-
    22(2,3)4/h5-8,13,17-18,26
    H,9-12H2,1-4H3,(H,23,28)/
    t17-,18+/m1/s1;
    BULPVMQBJAMSRN-MSOLQXFVSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN
    3C(=O)CC(C)(C)C)cc2; Cc1c(scn1)c2ccc(cc2
    )CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O; Cc1c(s
    cn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(
    =O)CC(C)(C)C)O; Cc1ncsc1c2ccc(CNC(=O)[CH
    ]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2; O=C(N1C
    C(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C
    )C    		 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4302 3JV
    CHEMBL3344080
    ZINC000098208456    		 4 C22 H29 N3 O3 S InChI=1S/C22H29N3O3S/c1-1
    4-7-15(5-6-17(14)19-11-23
    -13-29-19)10-24-21(28)18-
    8-16(26)12-25(18)20(27)9-
    22(2,3)4/h5-7,11,13,16,18
    ,26H,8-10,12H2,1-4H3,(H,2
    4,28)/t16-,18+/m1/s1;
    QBAUKFDDQIMOAJ-AEFFLSMTSA-N    		 Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC
    (C)(C)C)ccc1c3scnc3; Cc1cc(ccc1c2cncs2)C
    NC(=O)C3CC(CN3C(=O)CC(C)(C)C)O; Cc1cc(cc
    c1c2cncs2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)C
    C(C)(C)C)O; Cc1cc(CNC(=O)[CH]2C[CH](O)CN
    2C(=O)CC(C)(C)C)ccc1c3scnc3; O=C(N1CC(O)
    CC1C(=O)NCc3cc(c(c2scnc2)cc3)C)CC(C)(C)C    		 (4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[3-methyl-4-(1,3-thiazol-5-yl)benzyl]-L-prolinamide
    4303 3JW
    CHEMBL2105759
    DB11817
    ZINC000073069247    		 4 C16 H17 N7 O2 S InChI=1S/C16H17N7O2S/c1-2
    -26(24,25)22-9-16(10-22,4
    -5-17)23-8-12(7-21-23)14-
    13-3-6-18-15(13)20-11-19-
    14/h3,6-8,11H,2,4,9-10H2,
    1H3,(H,18,19,20);
    XUZMWHLSFXCVMG-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4ncn3; CC[S](=O)(=O)N1CC(CC#N)(C1)n
    2cc(cn2)c3ncnc4[nH]ccc34; O=S(=O)(N4CC(n
    3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC    		 Baricitinib
    4304 3JX
    CHEMBL3348830
    ZINC000072317015    		 5 C33 H29 N3 O5 InChI=1S/C33H29N3O5/c1-20
    -22(3)35(19-23-8-10-25(11
    -9-23)28-6-4-5-7-29(28)33
    (38)39)31-17-14-26(18-30(
    20)31)32(37)34-21(2)24-12
    -15-27(16-13-24)36(40)41/
    h4-18,21H,19H2,1-3H3,(H,3
    4,37)(H,38,39)/t21-/m0/s1;
    IIJDFXNUWZTHIM-NRFANRHFSA-N    		 [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2
    )n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C;
    Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)[N
    +](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O)C;
    Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(c
    c3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)
    O)C; C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4cc
    ccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([
    O-])=O; C[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)
    c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N
    +]([O-])=O    		 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
    4305 3JY
    ZINC000263621159    		 4 C13 H19 N2 O8 P InChI=1S/C13H19N2O8P/c1-7
    -6-15(13(18)14-10(7)16)8-
    3-4-9(5-8)23-12(11(17)22-
    2)24(19,20)21/h6,8-9,12H,
    3-5H2,1-2H3,(H,14,16,18)(
    H2,19,20,21)/t8-,9+,12-/m
    1/s1;
    VZWKSNLNIFIGPO-VDDIYKPWSA-N    		 COC(=O)[CH](O[CH]1CC[CH](C1)N2C=C(C)C(=O
    )NC2=O)[P](O)(O)=O; O=C(OC)C(OC2CC(N1C=C
    (C(=O)NC1=O)C)CC2)P(=O)(O)O; CC1=CN(C(=O
    )NC1=O)C2CCC(C2)OC(C(=O)OC)P(=O)(O)O; CO
    C(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=
    O)NC2=O)[P](O)(O)=O; CC1=CN(C(=O)NC1=O)[
    C@@H]2CC[C@@H](C2)O[C@@H](C(=O)OC)P(=O)(
    O)O    		 [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid
    4306 3JZ
    CHEMBL472212
    ZINC000029046741    		 1 C22 H21 F3 N6 O3 S InChI=1S/C22H21F3N6O3S/c1
    -31(35(2,33)34)18-6-4-3-5
    -13(18)11-26-20-16(22(23,
    24)25)12-27-21(30-20)28-1
    5-7-8-17-14(9-15)10-19(32
    )29-17/h3-9,12H,10-11H2,1
    -2H3,(H,29,32)(H2,26,27,2
    8,30);
    POJZIZBONPAWIV-UHFFFAOYSA-N    		 CN(c1ccccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc
    2C(F)(F)F)[S](C)(=O)=O; O=S(=O)(N(c1cccc
    c1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)
    C4)C)C; CN(c1ccccc1CNc2c(cnc(n2)Nc3ccc4c
    (c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C    		 N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide
    4307 3K0 3 C5 H10 N2 O6 S InChI=1S/C5H10N2O6S/c6-14
    (12,13)7-3(5(10)11)1-2-4(
    8)9/h3,7H,1-2H2,(H,8,9)(H
    ,10,11)(H2,6,12,13)/t3-/m
    0/s1;
    ZYYFXKZXQCQRTJ-VKHMYHEASA-N    		 C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N; N[S
    ](=O)(=O)N[C@@H](CCC(O)=O)C(O)=O; C(CC(=
    O)O)C(C(=O)O)NS(=O)(=O)N; O=S(=O)(NC(C(=
    O)O)CCC(=O)O)N; N[S](=O)(=O)N[CH](CCC(O)
    =O)C(O)=O    		 N-sulfamoyl-L-glutamic acid
    4308 3K1
    CHEMBL3335580
    ZINC000147050219    		 1 C11 H8 N6 O2 InChI=1S/C11H8N6O2/c18-8-
    5-12-9(13-11(8)19)6-1-3-7
    (4-2-6)10-14-16-17-15-10/
    h1-5,18H,(H,12,13,19)(H,1
    4,15,16,17);
    PZUKKDSOBAHLMG-UHFFFAOYSA-N    		 OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3; c1c
    c(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O; O=C3
    C(O)=CN=C(c2ccc(c1nnnn1)cc2)N3    		 5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one
    4309 3K2
    CHEMBL3695811
    ZINC000169339857    		 2 C33 H29 N3 O5 InChI=1S/C33H29N3O5/c1-20
    -22(3)35(19-23-8-10-25(11
    -9-23)28-6-4-5-7-29(28)33
    (38)39)31-17-14-26(18-30(
    20)31)32(37)34-21(2)24-12
    -15-27(16-13-24)36(40)41/
    h4-18,21H,19H2,1-3H3,(H,3
    4,37)(H,38,39)/t21-/m1/s1;
    IIJDFXNUWZTHIM-OAQYLSRUSA-N    		 [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2
    )n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C;
    Cc1c(n(c2c1cc(cc2)C(=O)N[C@H](C)c3ccc(cc
    3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O
    )C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc
    3)[N+](=O)[O-])Cc4ccc(cc4)c5ccccc5C(=O)O
    )C; C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4c
    cccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+](
    [O-])=O; C[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)
    c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N
    +]([O-])=O    		 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
    4310 3K3
    CHEMBL4209157
    DB14773
    ZINC000068764621    		 2 C25 H17 F3 N4 O3 InChI=1S/C25H17F3N4O3/c26
    -25(27,28)11-1-4-15-16(9-
    11)31-24(30-15)21-20-14-1
    0-12(2-5-17(14)35-22(20)2
    1)34-18-7-8-29-23-13(18)3
    -6-19(33)32-23/h1-2,4-5,7
    -10,20-22H,3,6H2,(H,30,31
    )(H,29,32,33)/t20-,21-,22
    -/m0/s1;
    NGFFVZQXSRKHBM-FKBYEOEOSA-N    		 c1cc2c(cc1C(F)(F)F)nc([nH]2)[C@H]3[C@H]4
    [C@@H]3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)N7;
    FC(F)(F)c1ccc2[nH]c(nc2c1)[CH]3[CH]4Oc5c
    cc(Oc6ccnc7NC(=O)CCc67)cc5[CH]34; FC(F)(
    F)c1ccc2[nH]c(nc2c1)[C@@H]3[C@H]4Oc5ccc(
    Oc6ccnc7NC(=O)CCc67)cc5[C@@H]34; FC(F)(F
    )c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc
    5NC(=O)CCc56)c7; c1cc2c(cc1C(F)(F)F)nc([
    nH]2)C3C4C3Oc5c4cc(cc5)Oc6ccnc7c6CCC(=O)
    N7    		 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
    4311 3K4 4 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    -2)4(6)7/h2-3,5H,1H3,(H,6
    ,7)/t2-,3-/m0/s1;
    QOISFPILRGBKKL-HRFVKAFMSA-N    		 CC1C(N1)C(=O)O; O=C(O)C1NC1C; C[CH]1N[CH
    ]1C(O)=O; C[C@@H]1N[C@@H]1C(O)=O; C[C@H]
    1[C@H](N1)C(=O)O    		 (2S,3S)-3-methylaziridine-2-carboxylic acid
    4312 3K5
    CHEMBL510962
    ZINC000169362950    		 12 C40 H52 O17 InChI=1S/C40H52O17/c1-19-
    17-48-40(16-28(19)54-29(4
    3)14-11-24-9-7-6-8-10-24)
    39(18-49-39)26-13-12-25(1
    5-27(26)57-40)36(47)56-38
    -35(34(53-23(5)42)31(45)2
    1(3)51-38)55-37-32(46)33(
    52-22(4)41)30(44)20(2)50-
    37/h6-11,14,19-21,25-28,3
    0-35,37-38,44-46H,12-13,1
    5-18H2,1-5H3/b14-11+/t19-
    ,20-,21-,25+,26-,27+,28+,
    30-,31-,32-,33+,34+,35-,3
    7+,38+,39+,40+/m1/s1;
    VOTNXJVGRXZYOA-XFJWYURVSA-N    		 C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3cc
    ccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(
    =O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C)
    =O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H]
    (OC(C)=O)[C@H]7O; C[C@@H]1CO[C@]2(C[C@@H
    ]1OC(=O)/C=C/c3ccccc3)[C@]4(CO4)[C@@H]5C
    C[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C
    @H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[
    C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)
    O; C[CH]1CO[C]2(C[CH]1OC(=O)C=Cc3ccccc3)
    O[CH]4C[CH](CC[CH]4[C]25CO5)C(=O)O[CH]6O
    [CH](C)[CH](O)[CH](OC(C)=O)[CH]6O[CH]7O[
    CH](C)[CH](O)[CH](OC(C)=O)[CH]7O; CC1COC
    2(CC1OC(=O)C=Cc3ccccc3)C4(CO4)C5CCC(CC5O
    2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(
    C(C(O7)C)O)OC(=O)C)O; O=C(OC1C(O)C(OC(C)
    C1O)OC7C(OC(=O)C)C(O)C(OC7OC(=O)C6CCC5C(
    OC3(OCC(C(OC(=O)\C=C\c2ccccc2)C3)C)C54OC
    4)C6)C)C    		 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose;
    Phyllanthoside
    4313 3K6
    CHEMBL3355071
    ZINC000221478513    		 2 C22 H24 N6 O2 S InChI=1S/C22H24N6O2S/c1-1
    5-13-28-21(14-27(15)20-9-
    11-24-22-18(20)8-10-23-22
    )19(12-25-28)16-4-6-17(7-
    5-16)31(29,30)26(2)3/h4-1
    2,15H,13-14H2,1-3H3,(H,23
    ,24)/t15-/m1/s1;
    UGAYOLUDSWRLMK-OAHLLOKOSA-N    		 C[CH]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc
    (cc5)[S](=O)(=O)N(C)C; C[C@@H]1Cn2ncc(c2
    CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O
    )N(C)C; CC1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O
    )N(C)C)CN1c4ccnc5c4cc[nH]5; C[C@@H]1Cn2c
    (c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccn
    c5c4cc[nH]5; O=S(=O)(N(C)C)c5ccc(c1c4n(n
    c1)CC(N(c3ccnc2nccc23)C4)C)cc5    		 N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
    4314 3K7
    CHEMBL3426603
    ZINC000230498831    		 1 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c1-
    8-14(9-4-5-11(21-2)12(6-9
    )22-3)20-15(18-8)10(17)7-
    13(16)19-20/h4-7H,17H2,1-
    3H3;
    QKMGMIGTYUUELE-UHFFFAOYSA-N    		 Cc1c(n2c(n1)c(cc(n2)Cl)N)c3ccc(c(c3)OC)O
    C; Clc1nn2c(c(nc2c(c1)N)C)c3ccc(OC)c(OC)
    c3; COc1ccc(cc1OC)c2n3nc(Cl)cc(N)c3nc2C    		 6-chloro-3-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
    4315 3K8
    CHEMBL198075
    ZINC000004098776    		 0 C24 H27 N O3 InChI=1S/C24H27NO3/c1-26-
    16-7-8-17-19(11-16)21-13-
    24(28-3)23(27-2)12-20(21)
    18-10-15-6-4-5-9-25(15)14
    -22(17)18/h7-8,11-13,15H,
    4-6,9-10,14H2,1-3H3/t15-/
    m1/s1;
    RSHYSOGXGSUUIJ-OAHLLOKOSA-N    		 COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCCC5C4)O
    C)OC; COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCC
    [C@@H]5C4)OC)OC; COc1ccc2c3CN4CCCC[C@@H]
    4Cc3c5cc(OC)c(OC)cc5c2c1; COc1ccc2c3CN4C
    CCC[CH]4Cc3c5cc(OC)c(OC)cc5c2c1; O(c2ccc
    1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C
    5)C    		 (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline;
    Cryptopleurine
    4316 3K9
    CHEMBL3989972
    DB14774
    ZINC000114005494    		 2 C23 H17 F N6 O2 InChI=1S/C23H17FN6O2/c1-3
    2-21-15-29(19-9-8-17(14-1
    8(19)24)28-13-5-11-25-28)
    27-22(23(21)31)20-10-12-2
    6-30(20)16-6-3-2-4-7-16/h
    2-15H,1H3;
    KVHRYLNQDWXAGI-UHFFFAOYSA-N    		 Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)
    C(=O)C(OC)=C5; COC1=CN(N=C(C1=O)c2ccnn2c
    3ccccc3)c4ccc(cc4F)n5cccn5    		 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
    4317 3KA
    ZINC000001532629    		 0 C9 H13 N2 O8 P InChI=1S/C9H13N2O8P/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8,12H,3-4H2,(H
    ,10,13,14)(H2,15,16,17)/t
    5-,6+,8+/m1/s1;
    JSRLJPSBLDHEIO-CHKWXVPMSA-N    		 C1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)NC2=O)C
    OP(=O)(O)O)O; O=P(O)(O)OCC2OC(N1C(=O)NC(
    =O)C=C1)CC2O; O[CH]1C[CH](O[CH]1CO[P](O)
    (O)=O)N2C=CC(=O)NC2=O; O[C@@H]1C[C@H](O[
    C@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O; C1C(
    C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O    		 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione;
    L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    4318 3KB
    ZINC000114005866    		 2 C21 H15 F3 N4 O2 InChI=1S/C21H15F3N4O2/c1-
    30-18-13-27(16-9-5-6-14(1
    2-16)21(22,23)24)26-19(20
    (18)29)17-10-11-25-28(17)
    15-7-3-2-4-8-15/h2-13H,1H
    3;
    GZYJHHIEGNWBCR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)
    C(=O)C(OC)=C4; COC1=CN(N=C(C1=O)c2ccnn2c
    3ccccc3)c4cccc(c4)C(F)(F)F    		 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
    4319 3KC
    ZINC000044460339    		 1 C20 H12 Cl N3 O InChI=1S/C20H12ClN3O/c21-
    16-9-11(25)5-6-14(16)19-1
    5-10-23-20-18(15)13(7-8-2
    2-20)12-3-1-2-4-17(12)24-
    19/h1-10,25H,(H,22,23);
    JBHMPWHPXOOFNL-UHFFFAOYSA-N    		 Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc
    2c45; Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc
    2)cccc4; c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C
    (=N2)c5ccc(cc5Cl)O    		 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
    4320 3KD
    CHEMBL400092
    ZINC000003881372    		 0 C16 H17 N O4 InChI=1S/C16H17NO4/c18-11
    -3-8-1-2-17-6-9-4-12-13(2
    1-7-20-12)5-10(9)14(15(8)
    17)16(11)19/h3-5,11,14-16
    ,18-19H,1-2,6-7H2/t11-,14
    -,15+,16+/m0/s1;
    XGVJWXAYKUHDOO-DANNLKNASA-N    		 c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5
    [C@H]4N(C2)CC5)O)O; O1c2c(OC1)cc3c(c2)C5
    C(O)C(O)C=C4C5N(C3)CC4; O[CH]1C=C2CCN3Cc
    4cc5OCOc5cc4[CH]([CH]1O)[CH]23; O[C@H]1C
    =C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@
    H]23; c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)C
    C5)O)O    		 (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
    4321 3KE
    CHEMBL603623
    ZINC000045386357    		 2 C24 H21 N5 O4 InChI=1S/C24H21N5O4/c1-33
    -21-11-7-17(8-12-21)15-29
    -27-22(26-28-29)19-3-2-4-
    20(13-19)23(30)25-14-16-5
    -9-18(10-6-16)24(31)32/h2
    -13H,14-15H2,1H3,(H,25,30
    )(H,31,32);
    VUTBCSIBPMXNCZ-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)C
    c3ccc(OC)cc3)c4; COc1ccc(Cn2nnc(n2)c3ccc
    c(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1; COc1cc
    c(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(c
    c4)C(=O)O    		 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid;
    4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid
    4322 3KF
    CHEMBL98745
    ZINC000004097652    		 0 C14 H13 N O7 InChI=1S/C14H13NO7/c16-6-
    1-5-4-2-7-13(22-3-21-7)11
    (18)8(4)14(20)15-9(5)12(1
    9)10(6)17/h1-2,6,9-10,12,
    16-19H,3H2,(H,15,20)/t6-,
    9+,10+,12-/m0/s1;
    LZAZURSABQIKGB-AEKGRLRDSA-N    		 c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O
    )O; O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc
    23)[CH](O)[CH]1O; O=C1NC4C(c3c1c(O)c2OCO
    c2c3)=CC(O)C(O)C4O; c1c2c(c(c3c1OCO3)O)C
    (=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O
    ; O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4c
    c23)[C@H](O)[C@@H]1O    		 (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
    4323 3KG
    ZINC000114006401    		 2 C20 H13 F3 N4 O InChI=1S/C20H13F3N4O/c21-
    20(22,23)14-5-4-8-16(13-1
    4)26-12-10-18(28)19(25-26
    )17-9-11-24-27(17)15-6-2-
    1-3-7-15/h1-13H;
    YGKPLXQSJLTMCO-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn
    3c4ccccc4; c1ccc(cc1)n2c(ccn2)C3=NN(C=CC
    3=O)c4cccc(c4)C(F)(F)F; FC(F)(F)c1cc(ccc
    1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4    		 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
    4324 3KH
    CHEMBL1650282
    ZINC000066101018    		 3 C8 H6 N6 S InChI=1S/C8H6N6S/c9-8-13-
    12-7(15-8)4-1-2-5-6(3-4)1
    1-14-10-5/h1-3H,(H2,9,13)
    (H,10,11,14);
    QEDRDOHUKCLXOP-UHFFFAOYSA-N    		 c1cc2c(cc1c3nnc(s3)N)[nH]nn2; n1nc(sc1c3
    cc2c(nnn2)cc3)N; Nc1sc(nn1)c2ccc3nn[nH]c
    3c2    		 5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
    4325 3KI 4 C16 H20 O4 InChI=1S/C16H20O4/c1-2-3-
    4-5-6-7-8-11-14(17)15(18)
    12-9-10-13-16(19)20/h2,7-
    8,14-15,17-18H,1,9-13H2,(
    H,19,20)/b8-7+/t14-,15-/m
    1/s1;
    JBBDMFIFQBMXHD-FHFZEBMASA-N    		 C=CC#CC#C/C=C/C[C@H]([C@@H](CCCCC(=O)O)O
    )O; C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O; O[C
    H](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C; O[C@
    H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC=C    		 (6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
    4326 3KJ
    ZINC000013513561    		 2 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c1-11(
    14)7(9)10-4-2-3-5(8)6(12)
    13/h5,14H,2-4,8H2,1H3,(H2
    ,9,10)(H,12,13)/t5-/m0/s1;
    BNNZGZKJTQTHNK-YFKPBYRVSA-N    		 CN(O)C(=N)NCCC[C@H](N)C(O)=O; O=C(O)C(N)
    CCCNC(=[N@H])N(O)C; CN(C(=N)NCCCC(C(=O)O
    )N)O; [H]/N=C(/NCCC[C@@H](C(=O)O)N)\N(C)
    O; CN(O)C(=N)NCCC[CH](N)C(O)=O    		 N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
    4327 3KK
    ZINC000216125318    		 12 C25 H42 N7 O18 P3 S InChI=1S/C25H42N7O18P3S/c
    1-24(2,18(35)21(36)28-6-5
    -14(33)27-7-8-54-23(37)25
    (3,4)38)10-47-53(44,45)50
    -52(42,43)46-9-13-17(49-5
    1(39,40)41)16(34)22(48-13
    )32-12-31-15-19(26)29-11-
    30-20(15)32/h11-13,16-18,
    22,34-35,38H,5-10H2,1-4H3
    ,(H,27,33)(H,28,36)(H,42,
    43)(H,44,45)(H2,26,29,30)
    (H2,39,40,41)/t13-,16-,17
    -,18+,22-/m1/s1;
    FFVUICCDNWZCRC-ZSJPKINUSA-N    		 CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C
    )(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2
    3; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3OP(=O)(O)O)C(O)(C)C; 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)C(C)(
    C)O)O; CC(C)(COP(=O)(O)OP(=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)(C)O)O; CC(C)(O)C(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23    		 S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-hydroxy-2-methylpropanethioate;
    2-Hydroxyisobutyryl-Coenzyme A
    4328 3KL
    CHEMBL410893
    ZINC000006036225    		 1 C24 H38 O3 InChI=1S/C24H38O3/c1-15(4
    -9-22(26)27)19-7-8-20-18-
    6-5-16-14-17(25)10-12-23(
    16,2)21(18)11-13-24(19,20
    )3/h15-16,18-21H,4-14H2,1
    -3H3,(H,26,27)/t15-,16-,1
    8+,19-,20+,21+,23+,24-/m1
    /s1;
    KIQFUORWRVZTHT-OPTMKGCMSA-N    		 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    C(=O)CC[C]4(C)[CH]3CC[C]12C; C[C@H](CCC(
    =O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]
    2CC[C@H]4[C@@]3(CCC(=O)C4)C)C; O=C(O)CCC
    (C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C; C[
    C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@
    @H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C; CC(
    CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4
    )C)C    		 (5beta,9beta)-3-oxocholan-24-oic acid;
    3-keto-lithocholic acid
    4329 3KM
    ZINC000215992001    		 1 C27 H33 N5 O4 S InChI=1S/C27H33N5O4S/c28-
    13-10-19-11-14-32(15-12-1
    9)27(33)25(18-36-23-7-3-6
    -22(16-23)26(29)30)31-37(
    34,35)24-9-8-20-4-1-2-5-2
    1(20)17-24/h1-9,16-17,19,
    25,31H,10-15,18,28H2,(H3,
    29,30)/t25-/m0/s1;
    LNOODAVJDWKXFO-VWLOTQADSA-N    		 c1ccc2cc(ccc2c1)S(=O)(=O)NC(COc3cccc(c3)
    C(=N)N)C(=O)N4CCC(CC4)CCN; O=C(N1CCC(CCN
    )CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)COc4cc(C
    (=[N@H])N)ccc4; [H]/N=C(\c1cccc(c1)OC[C@
    @H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3ccc4c
    cccc4c3)/N; NCC[CH]1CCN(CC1)C(=O)[CH](CO
    c2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc
    4c3; NCC[C@H]1CCN(CC1)C(=O)[C@H](COc2ccc
    c(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3    		 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
    4330 3KN
    CHEMBL1650277    		 4 C7 H7 N5 S InChI=1S/C7H7N5S/c8-5-1-2
    -10-3-4(5)6-11-12-7(9)13-
    6/h1-3H,(H2,8,10)(H2,9,12
    );
    MNHIQWZHQXNGMA-UHFFFAOYSA-N    		 n2cc(c1nnc(s1)N)c(N)cc2; c1cncc(c1N)c2nn
    c(s2)N; Nc1sc(nn1)c2cnccc2N    		 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
    4331 3KO
    CHEMBL3354247
    ZINC000137577170    		 2 C24 H40 N4 O2 InChI=1S/C24H40N4O2/c1-27
    -22(30)24(26-23(27)25,13-
    11-18-7-3-2-4-8-18)16-20-
    12-14-28(17-20)21(29)15-1
    9-9-5-6-10-19/h18-20H,2-1
    7H2,1H3,(H2,25,26)/t20-,2
    4-/m1/s1;
    ZROUWOKUKKGJPH-HYBUGGRVSA-N    		 CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)
    C(=O)CC4CCCC4)C1=O; CN1C(=N)N[C](CCC2CCC
    CC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O; O=
    C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCC
    CC2)C3)CC4CCCC4; CN1C(=O)C(NC1=N)(CCC2CC
    CCC2)CC3CCN(C3)C(=O)CC4CCCC4; [H]/N=C/1\
    N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3
    )C(=O)CC4CCCC4    		 (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one
    4332 3KP
    CHEMBL346933
    ZINC000001667602    		 1 C3 H5 Cl3 InChI=1S/C3H5Cl3/c4-1-3(6
    )2-5/h3H,1-2H2;
    CFXQEHVMCRXUSD-UHFFFAOYSA-N    		 C(C(CCl)Cl)Cl; ClCC(Cl)CCl 1,2,3-trichloropropane
    4333 3KQ
    CHEMBL3315083
    ZINC000114779208    		 4 C24 H22 Cl2 N2 O5 InChI=1S/C24H22Cl2N2O5/c1
    -31-21-9-8-16(20(29)10-17
    -18(25)12-27-13-19(17)26)
    23(24(21)32-2)33-14-22(30
    )28-11-15-6-4-3-5-7-15/h3
    -9,12-13H,10-11,14H2,1-2H
    3,(H,28,30);
    QAWMQQLOQHCIJW-UHFFFAOYSA-N    		 COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NC
    c3ccccc3)c1OC; COc1ccc(c(c1OC)OCC(=O)NCc
    2ccccc2)C(=O)Cc3c(cncc3Cl)Cl; Clc1c(c(Cl
    )cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2c
    cccc2    		 N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide
    4334 3KR
    ZINC000058655562    		 4 C22 H23 F3 N2 O7 S InChI=1S/C22H23F3N2O7S/c1
    -32-15-14-27-12-10-21(11-
    13-27,20(28)26-29)35(30,3
    1)19-8-6-17(7-9-19)33-16-
    2-4-18(5-3-16)34-22(23,24
    )25/h2-9H,10-15H2,1H3;
    JMZMOQBVAXNXIQ-UHFFFAOYSA-N    		 COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(c
    c2)Oc3ccc(cc3)OC(F)(F)F; COCCN1CCC(CC1)(
    C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F
    )F)cc3)cc2    		 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide
    4335 3KS
    ZINC000223776046    		 1 C17 H28 N4 O9 InChI=1S/C17H28N4O9/c1-8(
    19-9(2)22)14(24)21-12(17(
    29)30)6-7-13(23)20-11(16(
    27)28)5-3-4-10(18)15(25)2
    6/h8,10-12H,3-7,18H2,1-2H
    3,(H,19,22)(H,20,23)(H,21
    ,24)(H,25,26)(H,27,28)(H,
    29,30)/t8-,10+,11-,12+/m0
    /s1;
    TWGWYWBHDIWICS-ZDDJMSTPSA-N    		 O=C(NC(C(=O)O)CCCC(C(=O)O)N)CCC(C(=O)O)N
    C(=O)C(NC(=O)C)C; C[C@@H](C(=O)N[C@H](CC
    C(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(
    =O)O)NC(=O)C; C[C@H](NC(C)=O)C(=O)N[C@H]
    (CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=
    O)C(O)=O; CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O
    )O)N)C(=O)O)C(=O)O)NC(=O)C; C[CH](NC(C)=
    O)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)
    =O)C(O)=O)C(O)=O    		 N-acetyl-L-alanyl-N-[(1S,5R)-5-amino-1,5-dicarboxypentyl]-D-glutamine
    4336 3KT
    CHEMBL3354250
    ZINC000138147399    		 2 C24 H42 N4 O InChI=1S/C24H42N4O/c1-28-
    22(29)24(27-23(28)25,15-1
    4-18-8-3-2-4-9-18)17-19-1
    0-7-13-21(16-19)26-20-11-
    5-6-12-20/h18-21,26H,2-17
    H2,1H3,(H2,25,27)/t19-,21
    +,24+/m0/s1;
    NOZCXTAZEGFFAQ-XZDHIHRUSA-N    		 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)N
    C4CCCC4; [H]/N=C/1\N[C@](C(=O)N1C)(CCC2C
    CCCC2)C[C@H]3CCC[C@H](C3)NC4CCCC4; CN1C(
    =N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H](C3)
    NC4CCCC4)C1=O; O=C1N(C(=[N@H])NC1(CC3CCC
    C(NC2CCCC2)C3)CCC4CCCCC4)C; CN1C(=N)N[C]
    (CCC2CCCCC2)(C[CH]3CCC[CH](C3)NC4CCCC4)C
    1=O    		 (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
    4337 3KU
    CHEMBL3354253
    ZINC000035861690    		 2 C25 H37 N5 O2 InChI=1S/C25H37N5O2/c1-30
    -23(32)25(29-24(30)26,13-
    10-18-6-3-2-4-7-18)17-19-
    8-5-9-21(16-19)28-22(31)2
    0-11-14-27-15-12-20/h11-1
    2,14-15,18-19,21H,2-10,13
    ,16-17H2,1H3,(H2,26,29)(H
    ,28,31)/t19-,21+,25+/m0/s
    1;
    NAGJGYNUXJYJOV-PIBDYAPNSA-N    		 CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCC[CH](C
    3)NC(=O)c4ccncc4)C1=O; CN1C(=N)N[C@](CCC
    2CCCCC2)(C[C@H]3CCC[C@H](C3)NC(=O)c4ccnc
    c4)C1=O; [H]/N=C/1\N[C@](C(=O)N1C)(CCC2C
    CCCC2)C[C@H]3CCC[C@H](C3)NC(=O)c4ccncc4;
    O=C1N(C(=[N@H])NC1(CC3CCCC(NC(=O)c2ccnc
    c2)C3)CCC4CCCCC4)C; CN1C(=O)C(NC1=N)(CCC
    2CCCCC2)CC3CCCC(C3)NC(=O)c4ccncc4    		 N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide
    4338 3KV 0 C20 H28 O2 InChI=1S/C20H28O2/c1-15(8
    -6-9-16(2)14-19(21)22)11-
    12-18-17(3)10-7-13-20(18,
    4)5/h6,8-9,11-12,14H,7,10
    ,13H2,1-5H3,(H,21,22)/b9-
    6+,12-11+,15-8+,16-14+;
    SHGAZHPCJJPHSC-YCNIQYBTSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C
    )C; CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(O)=O)
    C(C)(C)CCC1; CC1=C(C=CC(C)=CC=CC(C)=CC(O
    )=O)C(C)(C)CCC1; C1C(=C(C(C)(CC1)C)[C@H]
    =[C@H]C(=[C@H]\C=C\C(=C\C(O)=O)C)C)C; CC
    1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)
    O)/C)/C    		 retinoic acid;
    trans Retinoic acid
    4339 3KW
    ZINC000035833657    		 2 C28 H39 N5 O InChI=1S/C28H39N5O/c1-33-
    26(34)28(32-27(33)29,17-1
    6-20-8-3-2-4-9-20)19-21-1
    0-7-12-23(18-21)30-25-15-
    14-22-11-5-6-13-24(22)31-
    25/h5-6,11,13-15,20-21,23
    H,2-4,7-10,12,16-19H2,1H3
    ,(H2,29,32)(H,30,31)/t21-
    ,23+,28+/m0/s1;
    XBQKWFZOPAEITA-TWLCBMPQSA-N    		 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCC(C3)N
    c4ccc5ccccc5n4; CN1C(=N)N[C](CCC2CCCCC2)
    (C[CH]3CCC[CH](C3)Nc4ccc5ccccc5n4)C1=O;
    CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCC[C@H
    ](C3)Nc4ccc5ccccc5n4)C1=O; O=C1N(C(=[N@H
    ])NC1(CC4CCCC(Nc2nc3c(cc2)cccc3)C4)CCC5C
    CCCC5)C; [H]/N=C/1\N[C@](C(=O)N1C)(CCC2C
    CCCC2)C[C@H]3CCC[C@H](C3)Nc4ccc5ccccc5n4    		 (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one
    4340 3KX
    CHEMBL3742313
    ZINC000209498775    		 4 C18 H21 N O2 InChI=1S/C18H21NO2/c20-16
    -12-15(11-13-7-3-1-4-8-13
    )19-18(21)17(16)14-9-5-2-
    6-10-14/h2,5-6,9-10,12-13
    H,1,3-4,7-8,11H2,(H2,19,2
    0,21);
    UVVRYOIOMHFQGU-UHFFFAOYSA-N    		 c1ccc(cc1)C2=C(C=C(NC2=O)CC3CCCCC3)O; OC
    1=C(C(=O)NC(=C1)CC2CCCCC2)c3ccccc3; O=C2
    C(c1ccccc1)=C(O)C=C(N2)CC3CCCCC3    		 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
    4341 3KY
    CHEMBL3597020
    ZINC000222802300    		 8 C20 H25 N O2 InChI=1S/C20H25NO2/c1-20(
    2)10-8-14(9-11-20)12-16-1
    3-17(22)18(19(23)21-16)15
    -6-4-3-5-7-15/h3-7,13-14H
    ,8-12H2,1-2H3,(H2,21,22,2
    3);
    WKDRRKVUJLNFSR-UHFFFAOYSA-N    		 O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)C
    C3; CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3cccc
    c3)O)C; CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)
    c3ccccc3)O    		 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one
    4342 3KZ
    CHEMBL3355124
    ZINC000217491852    		 1 C24 H27 F N4 O2 InChI=1S/C24H27FN4O2/c1-1
    4-12-28(3)9-8-16(14)18-10
    -21-22(11-19(18)17-6-4-5-
    7-20(17)25)31-13-23-26-27
    -24(30)15(2)29(21)23/h4-7
    ,10-11,14-16H,8-9,12-13H2
    ,1-3H3,(H,27,30)/t14-,15-
    ,16+/m1/s1;
    BLWOBXIQFDYTRF-OAGGEKHMSA-N    		 C[C@@H]1CN(C)CC[C@@H]1c2cc3N4[C@H](C)C(=
    O)NN=C4COc3cc2c5ccccc5F; Fc1ccccc1c4cc3O
    CC2=NNC(=O)C(N2c3cc4C5CCN(C)CC5C)C; C[C@
    @H]1CN(CC[C@@H]1c2cc3c(cc2c4ccccc4F)OCC5
    =NNC(=O)[C@H](N35)C)C; CC1CN(CCC1c2cc3c(
    cc2c4ccccc4F)OCC5=NNC(=O)C(N35)C)C; C[CH
    ]1CN(C)CC[CH]1c2cc3N4[CH](C)C(=O)NN=C4CO
    c3cc2c5ccccc5F    		 (1R)-9-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
    4343 3L0
    CHEMBL3355117
    ZINC000209588199    		 2 C23 H27 N5 O2 InChI=1S/C23H27N5O2/c1-15
    -22(29)25-24-21-12-30-20-
    10-17(16-8-6-5-7-9-16)18(
    11-19(20)28(15)21)27(4)23
    (2)13-26(3)14-23/h5-11,15
    H,12-14H2,1-4H3,(H,25,29)
    /t15-/m1/s1;
    RGCJJZQGWXZHJQ-OAHLLOKOSA-N    		 C[CH]1N2C(=NNC1=O)COc3cc(c4ccccc4)c(cc23
    )N(C)C5(C)CN(C)C5; C[C@H]1N2C(=NNC1=O)CO
    c3cc(c4ccccc4)c(cc23)N(C)C5(C)CN(C)C5; O
    =C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)C
    N(C)C3)C)c4)C5C; CC1C(=O)NN=C2N1c3cc(c(c
    c3OC2)c4ccccc4)N(C)C5(CN(C5)C)C; C[C@@H]
    1C(=O)NN=C2N1c3cc(c(cc3OC2)c4ccccc4)N(C)
    C5(CN(C5)C)C    		 (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one;
    (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)
    4344 3L1
    ZINC000000039105    		 5 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c11-9
    -8-10(13-3-12-9)15(4-14-8
    )7-1-5(17)6(2-16)18-7/h3-
    7,16-17H,1-2H2,(H2,11,12,
    13)/t5-,6+,7+/m1/s1;
    OLXZPDWKRNYJJZ-VQVTYTSYSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N; c1nc
    (c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](O3)CO
    )O)N; n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N;
    Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3;
    Nc1ncnc2n(cnc12)[C@@H]3C[C@@H](O)[C@H](
    CO)O3    		 (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol;
    L-2'-deoxyadenosine
    4345 3L2
    CHEMBL136985
    ZINC000004213913    		 0 C27 H34 O9 InChI=1S/C27H34O9/c1-16-8
    -10-26-14-33-24(31)23(30)
    17(2)9-11-32-21(28)6-4-5-
    7-22(29)36-18-13-20(35-19
    (26)12-16)27(15-34-27)25(
    18,26)3/h4-7,12,17-20,23,
    30H,8-11,13-15H2,1-3H3/b6
    -4+,7-5-/t17-,18-,19-,20-
    ,23+,25-,26-,27+/m1/s1;
    NLUGUZJQJYVUHS-IDXDZYHTSA-N    		 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[
    C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C
    )COC(=O)[C@H]1O)C)CO4; CC1CCOC(=O)C=CC=C
    C(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)
    C1O)C)CO4; C[CH]1CCOC(=O)C=CC=CC(=O)O[CH
    ]2C[CH]3O[CH]4C=C(C)CC[C]4(COC(=O)[CH]1O
    )[C]2(C)[C]35CO5; C[C@@H]1CCOC(=O)\C=C\C
    =C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[
    C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5; O
    =C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CC
    OC(=O)C=CC=C1)C5(C)C34OC3    		 (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione;
    Verrucarin A
    4346 3L3
    ZINC000263620911    		 4 C13 H19 Br N6 O8 P2 InChI=1S/C13H19BrN6O8P2/c
    14-12-16-9-10(17-13(15)18
    -11(9)21)20(12)2-1-19(4-7
    -29(22,23)24)3-5-28-6-8-3
    0(25,26)27/h4,6-8H,1-3,5H
    2,(H2,22,23,24)(H2,25,26,
    27)(H3,15,17,18,21)/b7-4+
    ,8-6+;
    PVMQSKKLLHWGSB-IJYBVRAASA-N    		 C(CN(CCO/C=C/P(=O)(O)O)/C=C/P(=O)(O)O)n1
    c2c(nc1Br)C(=O)NC(=N2)N; O=P(O)(O)/C=C/N
    (CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1
    Br)N; NC1=Nc2n(CCN(CCO/C=C/[P](O)(O)=O)\
    C=C\[P](O)(O)=O)c(Br)nc2C(=O)N1; NC1=Nc2
    n(CCN(CCOC=C[P](O)(O)=O)C=C[P](O)(O)=O)c
    (Br)nc2C(=O)N1; C(CN(CCOC=CP(=O)(O)O)C=C
    P(=O)(O)O)n1c2c(nc1Br)C(=O)NC(=N2)N    		 [(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
    4347 3L4
    ZINC000263620508    		 14 C12 H20 N6 O8 P2 InChI=1S/C12H20N6O8P2/c13
    -12-15-10-9(11(19)16-12)1
    4-7-18(10)2-1-17(4-6-27(2
    0,21)22)3-5-26-8-28(23,24
    )25/h4,6-7H,1-3,5,8H2,(H2
    ,20,21,22)(H2,23,24,25)(H
    3,13,15,16,19)/b6-4+;
    HGNAMUIMUCHWJL-GQCTYLIASA-N    		 NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O
    )=O)cnc2C(=O)N1; NC1=Nc2n(CCN(CCOC[P](O)
    (O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1; O=P(
    O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=
    O)c2nc1)N; c1nc2c(n1CCN(CCOCP(=O)(O)O)/C
    =C/P(=O)(O)O)N=C(NC2=O)N; c1nc2c(n1CCN(C
    COCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N    		 [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
    4348 3L5
    CHEMBL3394316
    ZINC000221703148    		 10 C13 H24 N6 O8 P2 InChI=1S/C13H24N6O8P2/c14
    -13-16-11-10(12(20)17-13)
    15-9-19(11)2-1-18(4-7-28(
    21,22)23)3-5-27-6-8-29(24
    ,25)26/h9H,1-8H2,(H2,21,2
    2,23)(H2,24,25,26)(H3,14,
    16,17,20);
    ONMAFLJUDYCSLA-UHFFFAOYSA-N    		 c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)
    NC(=NC2=O)N; NC1=NC(=O)c2ncn(CCN(CCOCC[P
    ](O)(O)=O)CC[P](O)(O)=O)c2N1; O=P(O)(O)C
    COCCN(CCP(=O)(O)O)CCn1c2NC(=NC(=O)c2nc1)
    N    		 (2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
    4349 3L6
    ZINC000221703225    		 6 C12 H22 N7 O4 P InChI=1S/C12H22N7O4P/c13-
    2-1-3-18(6-7-24(21,22)23)
    4-5-19-8-15-9-10(19)16-12
    (14)17-11(9)20/h8H,1-7,13
    H2,(H2,21,22,23)(H3,14,16
    ,17,20);
    JXSWXCFQTAYPAJ-UHFFFAOYSA-N    		 c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)
    N; NCCCN(CCn1cnc2C(=O)NC(=Nc12)N)CC[P](O
    )(O)=O; O=P(O)(O)CCN(CCCN)CCn1c2N=C(NC(=
    O)c2nc1)N    		 (2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](3-aminopropyl)amino}ethyl)phosphonic acid
    4350 3L7
    ZINC000263621037    		 6 C13 H21 N5 O8 P2 InChI=1S/C13H21N5O8P2/c19
    -13-11-12(14-9-15-13)18(1
    0-16-11)2-1-17(4-7-27(20,
    21)22)3-5-26-6-8-28(23,24
    )25/h6,8-10H,1-5,7H2,(H,1
    4,15,19)(H2,20,21,22)(H2,
    23,24,25)/b8-6+;
    SGNFOZIWXPTVIN-SOFGYWHQSA-N    		 O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc
    2C(=O)NC=Nc12; O[P](O)(=O)CCN(CCO\C=C\[P
    ](O)(O)=O)CCn1cnc2C(=O)NC=Nc12; O=P(O)(O
    )/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2
    nc1; c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O
    )(O)O)N=CNC2=O; c1nc2c(n1CCN(CCO/C=C/P(=
    O)(O)O)CCP(=O)(O)O)N=CNC2=O    		 (2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
    4351 3L8
    ZINC000221703371    		 4 C12 H21 N5 O8 P2 InChI=1S/C12H21N5O8P2/c18
    -12-10-11(13-7-14-12)17(8
    -15-10)2-1-16(4-6-26(19,2
    0)21)3-5-25-9-27(22,23)24
    /h7-8H,1-6,9H2,(H,13,14,1
    8)(H2,19,20,21)(H2,22,23,
    24);
    DOQZRNUAQKXUPD-UHFFFAOYSA-N    		 O=P(O)(O)COCCN(CCP(=O)(O)O)CCn1c2N=CNC(=
    O)c2nc1; c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(
    =O)(O)O)N=CNC2=O; O[P](O)(=O)CCN(CCOC[P]
    (O)(O)=O)CCn1cnc2C(=O)NC=Nc12    		 [(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
    4352 3L9 1 C53 H64 O33 InChI=1S/C53H64O33/c1-15-
    31(62)37(68)42(73)50(77-1
    5)81-28-14-76-49(41(72)35
    (28)66)83-45-23(59)8-18(9
    -24(45)60)44-46(36(67)30-
    22(58)10-19(55)11-25(30)7
    9-44)84-52-47(39(70)32(63
    )16(2)78-52)86-53-48(85-5
    1-43(74)38(69)33(64)26(12
    -54)80-51)40(71)34(65)27(
    82-53)13-75-29(61)6-4-17-
    3-5-20(56)21(57)7-17/h3-1
    1,15-16,26-28,31-35,37-43
    ,47-60,62-66,68-74H,12-14
    H2,1-2H3/b6-4+/t15-,16-,2
    6+,27+,28+,31-,32-,33+,34
    +,35-,37+,38-,39+,40-,41+
    ,42+,43+,47+,48+,49-,50-,
    51-,52-,53-/m0/s1;
    FHVDXUPJFGRQLV-OWPXYNISSA-N    		 C[CH]1O[CH](O[CH]2CO[CH](Oc3c(O)cc(cc3O)
    C4=C(O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O[
    CH]6O[CH](COC(=O)C=Cc7ccc(O)c(O)c7)[CH](
    O)[CH](O)[CH]6O[CH]8O[CH](CO)[CH](O)[CH]
    (O)[CH]8O)C(=O)c9c(O)cc(O)cc9O4)[CH](O)[
    CH]2O)[CH](O)[CH](O)[CH]1O; O=C(OCC8OC(O
    C6C(O)C(O)C(OC6OC=1C(=O)c5c(O)cc(O)cc5OC
    =1c4cc(O)c(OC3OCC(OC2OC(C)C(O)C(O)C2O)C(
    O)C3O)c(O)c4)C)C(OC7OC(CO)C(O)C(O)C7O)C(
    O)C8O)\C=C\c9ccc(O)c(O)c9; C[C@@H]1O[C@@
    H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C4=C(
    O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]
    5O[C@@H]6O[C@H](COC(=O)\C=C\c7ccc(O)c(O)
    c7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]8O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)c9c(O)
    cc(O)cc9O4)[C@H](O)[C@H]2O)[C@H](O)[C@H]
    (O)[C@H]1O; CC1C(C(C(C(O1)OC2COC(C(C2O)O
    )Oc3c(cc(cc3O)C4=C(C(=O)c5c(cc(cc5O4)O)O
    )OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)COC(=
    O)C=Cc8ccc(c(c8)O)O)O)O)OC9C(C(C(C(O9)CO
    )O)O)O)O)O)O)O; C[C@H]1[C@@H]([C@H]([C@H
    ]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]
    2O)O)Oc3c(cc(cc3O)C4=C(C(=O)c5c(cc(cc5O4
    )O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O
    6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H]
    (O7)COC(=O)/C=C/c8ccc(c(c8)O)O)O)O)O[C@H
    ]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)
    O)O)O)O    		 Montbretin A;
    2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside
    4353 3LA
    ZINC000001529423    		 2 C12 H22 O3 InChI=1S/C12H22O3/c1-2-3-
    4-5-6-7-8-9-11(13)10-12(1
    4)15/h2-10H2,1H3,(H,14,15
    );
    DZHSPYMHDVROSM-UHFFFAOYSA-N    		 CCCCCCCCCC(=O)CC(=O)O; CCCCCCCCCC(=O)CC(
    O)=O; O=C(CCCCCCCCC)CC(=O)O    		 3-OXODODECANOIC ACID;
    3-OXO-LAURIC ACID
    4354 3LB 1 C27 H34 N10 O13 S3 InChI=1S/C27H34N10O13S3/c
    1-5-7-14(16(12-38)30-22(4
    1)20(17-13-51-24(28)31-17
    )34-50-27(2,3)23(42)43)32
    -25(44)35-53(48,49)37-26(
    45)36(8-6-9-52(4,46)47)21
    (33-37)15-10-18(39)19(40)
    11-29-15/h5,10-14,16,19,4
    0H,1,6-9H2,2-4H3,(H2,28,3
    1)(H,30,41)(H,42,43)(H2,3
    2,35,44)/b34-20-/t14-,16-
    ,19-/m1/s1;
    OUKPZOUCAJUMPQ-GDFFEWBWSA-N    		 CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CC=C)NC(=
    O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1
    =O)C2=CC(=O)[CH](O)C=N2)c3csc(N)n3)C(O)=
    O; CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](C
    C=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(
    =O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N
    )n3)C(O)=O; O=S(=O)(C)CCCN2C(=O)N(N=C2C=
    1N=CC(O)C(=O)C=1)S(=O)(=O)NC(=O)NC(C\C=C
    )C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(s
    c3)N; CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)
    N[C@H](C=O)[C@@H](CC=C)NC(=O)NS(=O)(=O)N
    2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)
    (=O)C; CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O
    )NC(C=O)C(CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(
    C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C    		 (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
    4355 3LC
    ZINC000263620234    		 1 C26 H32 N10 O13 S3 InChI=1S/C26H32N10O13S3/c
    1-5-13(15(11-37)29-21(40)
    19(16-12-50-23(27)30-16)3
    3-49-26(2,3)22(41)42)31-2
    4(43)34-52(47,48)36-25(44
    )35(7-6-8-51(4,45)46)20(3
    2-36)14-9-17(38)18(39)10-
    28-14/h5,10-13,15,39H,1,6
    -9H2,2-4H3,(H2,27,30)(H,2
    9,40)(H,41,42)(H2,31,34,4
    3)/b33-19-/t13-,15+/m0/s1;
    AHKKXUZADGDRIH-JNUWSLPISA-N    		 CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](NC(=
    O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1
    =O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)
    =O; O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)
    C(=O)C1)S(=O)(=O)NC(=O)NC(\C=C)C(C=O)NC(
    =O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N; CC(C
    )(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](
    C=O)[C@H](C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C
    (=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C; CC
    (C)(ON=C(C(=O)N[CH](C=O)[CH](NC(=O)N[S](
    =O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=N
    C=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O; CC(
    C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(
    C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC
    =C(C(=O)C3)O)CCCS(=O)(=O)C    		 (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
    4356 3LD
    CHEMBL2338786
    ZINC000095590337    		 4 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c15-1
    1-8-10(13-14-12(11)16)7-6
    -9-4-2-1-3-5-9/h1-5,8H,6-
    7H2,(H,13,15)(H,14,16);
    LQVOQKJUHJKVFE-UHFFFAOYSA-N    		 c1ccc(cc1)CCC2=CC(=O)C(=NN2)O; O=C1C=C(N
    N=C1O)CCc2ccccc2; OC1=NNC(=CC1=O)CCc2ccc
    cc2    		 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
    4357 3LE
    ZINC000263620663    		 1 C25 H32 N10 O13 S3 InChI=1S/C25H32N10O13S3/c
    1-12(14(10-36)29-20(39)18
    (15-11-49-22(26)30-15)32-
    48-25(2,3)21(40)41)28-23(
    42)33-51(46,47)35-24(43)3
    4(6-5-7-50(4,44)45)19(31-
    35)13-8-16(37)17(38)9-27-
    13/h9-12,14,38H,5-8H2,1-4
    H3,(H2,26,30)(H,29,39)(H,
    40,41)(H2,28,33,42)/b32-1
    8-/t12-,14+/m0/s1;
    KOZNTWBICKFGGR-BECCELLYSA-N    		 C[C@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](
    C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[C@H](NC
    (=O)C(=N\OC(C)(C)C(O)=O)/c3csc(N)n3)C=O;
    O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=
    O)C1)S(=O)(=O)NC(=O)NC(C)C(C=O)NC(=O)C(=
    N\OC(C(=O)O)(C)C)/c3nc(sc3)N; C[CH](NC(=
    O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1
    =O)C2=NC=C(O)C(=O)C2)[CH](NC(=O)C(=NOC(C
    )(C)C(O)=O)c3csc(N)n3)C=O; CC(C(C=O)NC(=
    O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NC(=O)NS
    (=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O
    )CCCS(=O)(=O)C; C[C@@H]([C@@H](C=O)NC(=O
    )/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NC(=O)
    NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3
    )O)CCCS(=O)(=O)C
    4358 3LF
    CHEMBL484645
    ZINC000000073032    		 2 C12 H16 O5 InChI=1S/C12H16O5/c1-15-9
    -6-8(4-5-11(13)14)7-10(16
    -2)12(9)17-3/h6-7H,4-5H2,
    1-3H3,(H,13,14);
    ZCYXGVJUZBKJAI-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)CCC(=O)O; O=C(O)CCc1cc
    (OC)c(OC)c(OC)c1; COc1cc(CCC(O)=O)cc(OC)
    c1OC    		 3-(3,4,5-trimethoxyphenyl)propanoic acid
    4359 3LG
    ZINC000024801407    		 1 C32 H35 N3 O7 InChI=1S/C32H35N3O7/c1-39
    -30-6-3-2-5-24(30)21-40-1
    5-4-16-41-27-9-7-25(8-10-
    27)35-26(18-33-19-31(35)3
    6)22-42-28-11-12-29-23(17
    -28)13-14-34(29)20-32(37)
    38/h2-3,5-14,17,26,33H,4,
    15-16,18-22H2,1H3,(H,37,3
    8)/t26-/m1/s1;
    VWRBPASGKKTVFT-AREMUKBSSA-N    		 O=C(O)Cn5ccc4cc(OCC1N(C(=O)CNC1)c3ccc(OC
    CCOCc2ccccc2OC)cc3)ccc45; COc1ccccc1COCC
    COc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)ccn
    5CC(=O)O; COc1ccccc1COCCCOc2ccc(cc2)N3[C
    H](CNCC3=O)COc4ccc5n(CC(O)=O)ccc5c4; COc
    1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)C
    Oc4ccc5n(CC(O)=O)ccc5c4; COc1ccccc1COCCC
    Oc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5c(c4)
    ccn5CC(=O)O    		 (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
    4360 3LH
    ZINC000584904636    		 1 C25 H21 N5 O2 InChI=1S/C25H21N5O2/c1-3-
    23(31)29-22-11-19(7-4-15(
    22)2)30-24(32)9-6-17-12-2
    6-21-8-5-16(10-20(21)25(1
    7)30)18-13-27-28-14-18/h4
    -14H,3H2,1-2H3,(H,27,28)(
    H,29,31);
    FGMGIQHLZVOAHB-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1C)N2c3c4cc(ccc4ncc3C=CC
    2=O)c5c[nH]nc5; O=C(Nc1c(ccc(c1)N3c2c5c(
    ncc2C=CC3=O)ccc(c4cnnc4)c5)C)CC; CCC(=O)
    Nc1cc(ccc1C)N2C(=O)C=Cc3cnc4ccc(cc4c23)c
    5c[nH]nc5    		 N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide
    4361 3LI
    ZINC000096142388    		 1 C28 H33 Cl N10 O4 S InChI=1S/C28H33ClN10O4S/c
    1-17-6-5-7-18(24(41)30-2)
    23(17)32-26-33-27(38-12-1
    0-37(11-13-38)20-9-4-3-8-
    19(20)29)35-28(34-26)39-1
    6-44-15-21(39)25(42)31-14
    -22(40)36-43/h3-9,21,43H,
    10-16H2,1-2H3,(H,30,41)(H
    ,31,42)(H,36,40)(H,32,33,
    34,35)/t21-/m0/s1;
    VJGKWQWGYXBKEJ-NRFANRHFSA-N    		 Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NCC(=O
    )NO)N4CCN(CC4)c5ccccc5Cl)C(=O)NC; CNC(=O
    )c1cccc(C)c1Nc2nc(nc(n2)N3CSC[CH]3C(=O)N
    CC(=O)NO)N4CCN(CC4)c5ccccc5Cl; CNC(=O)c1
    cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC
    (=O)NO)N4CCN(CC4)c5ccccc5Cl; Cc1cccc(c1N
    c2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CS
    C[C@H]5C(=O)NCC(=O)NO)C(=O)NC; Clc1ccccc
    1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC
    3)Nc4c(cccc4C(=O)NC)C)CC5    		 (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
    4362 3LJ
    ZINC000013543969    		 3 C6 H13 N O8 S InChI=1S/C6H13NO8S/c7-3-5
    (9)4(8)2(15-6(3)10)1-14-1
    6(11,12)13/h2-6,8-10H,1,7
    H2,(H,11,12,13)/t2-,3-,4-
    ,5-,6+/m1/s1;
    MTDHILKWIRSIHB-UKFBFLRUSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N
    )O)O)OS(=O)(=O)O; N[CH]1[CH](O)O[CH](CO[
    S](O)(=O)=O)[CH](O)[CH]1O; C(C1C(C(C(C(O
    1)O)N)O)O)OS(=O)(=O)O; N[C@H]1[C@@H](O)O
    [C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O;
    O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O    		 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
    N-acetyl-6-O-sulfo-alpha-D-glucosamine;
    2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose;
    2-amino-2-deoxy-6-O-sulfo-D-glucose;
    2-amino-2-deoxy-6-O-sulfo-glucose
    4363 3LK
    ZINC000263620371    		 0 C32 H54 N2 O5 S InChI=1S/C32H54N2O5S/c1-8
    -30(6)16-24(31(7)20(4)11-
    13-32(21(5)28(30)37)14-12
    -23(35)27(31)32)39-25(36)
    18-40-22-10-9-15-34(17-22
    )29(38)26(33)19(2)3/h19-2
    2,24,26-28,37H,8-18,33H2,
    1-7H3/t20-,21+,22+,24-,26
    +,27+,28+,30-,31+,32+/m1/
    s1;
    DQQBLGJALGOFPM-JCNPUBELSA-N    		 CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C
    )OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C; CC[
    C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=
    O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4
    (CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O; O=C(
    N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC
    (=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C; CC[C@@]
    1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(
    =O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H
    ]4CCCN(C4)C(=O)[C@H](C(C)C)N)C; CC[C]1(C
    )C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N)
    C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34
    )[CH](C)[CH]1O    		 BC-3205
    4364 3LL
    CHEMBL3359763
    ZINC000117741467    		 1 C25 H19 F N4 O3 InChI=1S/C25H19FN4O3/c1-2
    4(12-31-13-24)7-6-15-9-19
    -22(29-11-15)33-20-5-4-16
    (17-3-2-8-28-21(17)26)10-
    18(20)25(19)14-32-23(27)3
    0-25/h2-5,8-11H,12-14H2,1
    H3,(H2,27,30)/t25-/m0/s1;
    GKKFBOARESVMBW-VWLOTQADSA-N    		 CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5
    )N)c3c2)c6cccnc6F; CC1(COC1)C#Cc2cc3c(nc
    2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F; CC1(
    COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(
    =N5)N)c6cccnc6F; Fc1ncccc1c6cc5c(Oc3ncc(
    C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6; CC1(CO
    C1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c
    3c2)c6cccnc6F    		 (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine
    4365 3LM
    ZINC000103526166    		 26 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    8-12(16)10(6-15-11(13(17)
    18)3-4-24-2)9(5-14-8)7-22
    -23(19,20)21/h3,5,15-16H,
    4,6-7H2,1-2H3,(H,17,18)(H
    2,19,20,21)/b11-3+;
    LPFNPHQQDYAHKU-QDEBKDIKSA-N    		 CSCC=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O
    )=O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCSC)
    C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(
    =C/CSC)/C(=O)O)O; CSC\C=C(NCc1c(O)c(C)nc
    c1CO[P](O)(O)=O)/C(O)=O; O=P(O)(O)OCc1cn
    c(c(O)c1CNC(=C/CSC)/C(=O)O)C    		 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
    4366 3LN
    CHEMBL3354688
    ZINC000117777532    		 1 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-23
    (2,3)12-29-17-5-7-21-19(9
    -17)24(13-30-22(25)28-24)
    18-8-15(4-6-20(18)31-21)1
    6-10-26-14-27-11-16/h4-11
    ,14H,12-13H2,1-3H3,(H2,25
    ,28)/t24-/m0/s1;
    CHZHWZAKWGFQNL-DEOSSOPVSA-N    		 CC(C)(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4c
    c(ccc4O2)c5cncnc5; CC(C)(C)COc1ccc2Oc3cc
    c(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5; O4c
    2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OC
    C(C)(C)C)c5; CC(C)(C)COc1ccc2c(c1)C3(COC
    (=N3)N)c4cc(ccc4O2)c5cncnc5; CC(C)(C)COc
    1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cnc
    nc5    		 (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
    4367 3LO
    CHEMBL3354718
    ZINC000117733754    		 1 C25 H19 F2 N3 O3 InChI=1S/C25H19F2N3O3/c26
    -20-12-16(14-5-8-31-9-6-1
    4)11-19-22(20)33-21-4-3-1
    5(17-2-1-7-29-23(17)27)10
    -18(21)25(19)13-32-24(28)
    30-25/h1-5,7,10-12H,6,8-9
    ,13H2,(H2,28,30)/t25-/m0/
    s1;
    UBJVRJGPVXTXQB-VWLOTQADSA-N    		 NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)cc(cc24)
    C5=CCOCC5)c6cccnc6F; Fc1ncccc1c6cc5c(Oc3
    c(F)cc(C2=CCOCC2)cc3C54N=C(OC4)N)cc6; c1
    cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c
    5cc(cc(c5O3)F)C6=CCOCC6; c1cc(c(nc1)F)c2
    ccc3c(c2)C4(COC(=N4)N)c5cc(cc(c5O3)F)C6=
    CCOCC6; NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)cc
    (cc24)C5=CCOCC5)c6cccnc6F    		 (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
    4368 3LP
    CHEMBL1230144
    DB07061
    ZINC000013635187    		 2 C22 H32 N2 O InChI=1S/C22H32N2O/c1-16-
    11-12-22-20(13-16)19-9-5-
    6-10-21(19)24(22)15-18(25
    )14-23-17-7-3-2-4-8-17/h1
    1-13,17-18,23,25H,2-10,14
    -15H2,1H3/t18-/m0/s1;
    AXYFCRIRLKSCRR-SFHVURJKSA-N    		 Cc1ccc2n(C[CH](O)CNC3CCCCC3)c4CCCCc4c2c1
    ; OC(CNC1CCCCC1)Cn2c4c(c3c2CCCC3)cc(cc4)
    C; Cc1ccc2c(c1)c3c(n2C[C@H](CNC4CCCCC4)O
    )CCCC3; Cc1ccc2c(c1)c3c(n2CC(CNC4CCCCC4)
    O)CCCC3; Cc1ccc2n(C[C@@H](O)CNC3CCCCC3)c
    4CCCCc4c2c1    		 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
    4369 3LQ
    CHEMBL3342984
    ZINC000219223500    		 4 C23 H17 N3 O4 InChI=1S/C23H17N3O4/c24-1
    5-16-8-9-18-17(14-16)4-3-
    7-19(18)30-21-6-2-1-5-20(
    21)29-13-12-26-11-10-22(2
    7)25-23(26)28/h1-11,14H,1
    2-13H2,(H,25,27,28);
    OGMGBCQZVDVHAE-UHFFFAOYSA-N    		 N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O
    )NC2=O; c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc
    3cccc4c3ccc(c4)C#N; O=C1NC(=O)N(CCOc2ccc
    cc2Oc3cccc4cc(ccc34)C#N)C=C1    		 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
    4370 3LR 1 C6 H12 O5 InChI=1S/C6H12O5/c1-3(7)4
    (8)2-5(9)6(10)11/h3-5,7-9
    H,2H2,1H3,(H,10,11)/t3-,4
    +,5+/m0/s1;
    RJZYGPZBSUBNEJ-VPENINKCSA-N    		 C[C@@H]([C@@H](C[C@H](C(=O)O)O)O)O; O=C(
    O)C(O)CC(O)C(O)C; C[C@H](O)[C@H](O)C[C@@
    H](O)C(O)=O; C[CH](O)[CH](O)C[CH](O)C(O)
    =O; CC(C(CC(C(=O)O)O)O)O    		 3,6-dideoxy-L-arabino-hexonic acid;
    3-deoxy-L-rhamnonic acid
    4371 3LS
    ZINC000163156308    		 12 C26 H16 O8 S5 InChI=1S/C26H16O8S5/c27-2
    1(28)9-11-7-19(13-1-5-17(
    35-13)25(31)32)38-23(11)1
    5-3-4-16(37-15)24-12(10-2
    2(29)30)8-20(39-24)14-2-6
    -18(36-14)26(33)34/h1-8H,
    9-10H2,(H,27,28)(H,29,30)
    (H,31,32)(H,33,34);
    SZFMXSCJFCPHEZ-UHFFFAOYSA-N    		 O=C(O)c1sc(cc1)c5sc(c4sc(c2sc(cc2CC(=O)O
    )c3sc(C(=O)O)cc3)cc4)c(c5)CC(=O)O; c1cc(
    sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c
    (cc(s4)c5ccc(s5)C(=O)O)CC(=O)O; OC(=O)Cc
    1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4
    )C(O)=O)c5sc(cc5)C(O)=O    		 3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid
    4372 3LT
    CHEMBL369794
    ZINC000025982261    		 1 C19 H32 N4 O11 InChI=1S/C19H32N4O11/c1-7
    (17(30)23-10(16(20)29)4-5
    -12(26)27)21-18(31)8(2)33
    -15-13(22-9(3)25)19(32)34
    -11(6-24)14(15)28/h7-8,10
    -11,13-15,19,24,28,32H,4-
    6H2,1-3H3,(H2,20,29)(H,21
    ,31)(H,22,25)(H,23,30)(H,
    26,27)/t7-,8+,10+,11+,13+
    ,14+,15+,19+/m0/s1;
    BSOQXXWZTUDTEL-ZUYCGGNHSA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=
    O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H](
    [C@H]1O)CO)O)NC(=O)C; C1(OC(C(C(C1NC(=O)
    C)OC(C(NC(C)C(=O)NC(C(=O)N)CCC(=O)O)=O)C
    )O)CO)O; C[C@H](NC(=O)[C@@H](C)O[C@H]1[C
    @H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O
    )C(=O)N[C@H](CCC(O)=O)C(N)=O; CC(C(=O)NC
    (CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O
    )CO)O)NC(=O)C; C[CH](NC(=O)[CH](C)O[CH]1
    [CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O
    )N[CH](CCC(O)=O)C(N)=O    		 (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid
    4373 3LU
    ZINC000263621112    		 1 C21 H22 N3 O8 S2 InChI=1S/C21H21N3O8S2/c25
    -18(17(34(30,31)32)13-7-3
    -1-4-8-13)22-16(21(28)29)
    19-23-15(20(26)27)14(12-3
    3-19)11-24-9-5-2-6-10-24/
    h1-10,16-17,19,23H,11-12H
    2,(H3-,22,25,26,27,28,29,
    30,31,32)/p+1/t16-,17+,19
    +/m0/s1;
    UZIDEBFKNVWIPU-YQVWRLOYSA-O    		 c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=
    C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=
    O)O; O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O
    )C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3; c1ccc(
    cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C
    (=O)O)C(=O)O)S(=O)(=O)O; OC(=O)[CH](NC(=
    O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(
    CS2)C[n+]3ccccc3)C(O)=O; OC(=O)[C@@H](NC
    (=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2
    NC(=C(CS2)C[n+]3ccccc3)C(O)=O    		 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium;
    Cefsulodin, bound form
    4374 3LV
    ZINC000095921229    		 1 C20 H30 N2 O5 InChI=1S/C20H30N2O5/c1-3-
    9-21(10-4-2)12-16-11-15(1
    9(26)27)5-6-17(16)22-18(2
    5)7-8-20(22,13-23)14-24/h
    5-6,11,23-24H,3-4,7-10,12
    -14H2,1-2H3,(H,26,27);
    IYODICUSAICAQL-UHFFFAOYSA-N    		 CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)CO)C(=
    O)O; CCCN(CCC)Cc1cc(ccc1N2C(=O)CCC2(CO)C
    O)C(O)=O    		 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dipropylamino)methyl]benzoic acid
    4375 3LW 1 C15 H21 Br N S InChI=1S/C15H20BrNS/c16-1
    4-2-1-13(18-14)9-17-15-6-
    10-3-11(7-15)5-12(4-10)8-
    15/h1-2,10-12,17H,3-9H2/p
    +1/t10-,11+,12-,15-;
    IEDXEJPASCHMKZ-WUQLGEGHSA-O    		 Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4;
    c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br;
    Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1    		 (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
    4376 3LX
    ZINC000113266014    		 4 C13 H26 S InChI=1S/C13H26S/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    /h13H,2-12H2,1H3;
    OPHBCQJSGYOCBI-UHFFFAOYSA-N    		 CCCCCCCCCCCCC=S; S=CCCCCCCCCCCCC tridecanethial
    4377 3LY 1 C39 H80 N2 O6 P InChI=1S/C39H79N2O6P/c1-6
    -8-10-12-14-16-18-20-22-2
    4-26-28-30-32-38(42)37(36
    -47-48(44,45)46-35-34-41(
    3,4)5)40-39(43)33-31-29-2
    7-25-23-21-19-17-15-13-11
    -9-7-2/h30,32,37-38,42H,6
    -29,31,33-36H2,1-5H3,(H-,
    40,43,44,45)/p+1/b32-30-/
    t37-,38+/m1/s1;
    RWKUXQNLWDTSLO-OPXWDTKOSA-O    		 CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC
    [N+](C)(C)C)[C@H](/C=C\CCCCCCCCCCCCC)O;
    C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCC
    CCCCCCC)C(O)/C=C\CCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)
    C(C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCCCC(=
    O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](
    O)C=CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    N[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@@H]
    (O)\C=C/CCCCCCCCCCCCC    		 [(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
    4378 3LZ
    CHEMBL3338060
    ZINC000213030251    		 1 C19 H19 N5 O2 S InChI=1S/C19H19N5O2S/c1-3
    -14-15(7-6-10-21-14)26-16
    -11-13(27-17-8-4-5-9-22-1
    7)12-23-18(16)24-19(25)20
    -2/h4-12H,3H2,1-2H3,(H2,2
    0,23,24,25);
    PIGWQTQWPKNWHF-UHFFFAOYSA-N    		 O=C(NC)Nc3ncc(Sc1ncccc1)cc3Oc2cccnc2CC;
    CCc1c(cccn1)Oc2cc(cnc2NC(=O)NC)Sc3ccccn3
    ; CCc1ncccc1Oc2cc(Sc3ccccn3)cnc2NC(=O)NC    		 1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl)pyridin-2-yl}-3-methylurea
    4379 3M0
    ZINC000000404287    		 3 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5-3-2
    -4-6(7(5)9)8(10)11/h2-4H,
    9H2,1H3,(H,10,11);
    WNAJXPYVTFYEST-UHFFFAOYSA-N    		 Cc1cccc(C(O)=O)c1N; O=C(O)c1cccc(c1N)C;
    Cc1cccc(c1N)C(=O)O    		 2-azanyl-3-methyl-benzoic acid;
    3-methylanthranilate
    4380 3M1
    CHEMBL1256291
    ZINC000036384898    		 2 C13 H8 F N O5 InChI=1S/C13H8FNO5/c14-9-
    4-2-1-3-8(9)12(17)7-5-10(
    15(19)20)13(18)11(16)6-7/
    h1-6,16,18H;
    RQPAUNZYTYHKHA-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)
    [O-])F; Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c
    2ccccc2F; Fc2ccccc2C(=O)c1cc([N+]([O-])=
    O)c(O)c(O)c1    		 (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
    4381 3M2
    CHEMBL3695463
    ZINC000005022575    		 4 C11 H9 Br2 N3 O2 InChI=1S/C11H9Br2N3O2/c1-
    16-8(10(18)15-11(16)14)4-
    5-2-6(12)9(17)7(13)3-5/h2
    -4,17H,1H3,(H2,14,15,18)/
    b8-4-;
    XBSUMZSVMPLGBU-YWEYNIOJSA-N    		 O=C\2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
    ; CN1C(=Cc2cc(c(c(c2)Br)O)Br)C(=O)N=C1N;
    CN1C(=NC(=O)/C1=C/c2cc(Br)c(O)c(Br)c2)N
    ; CN1/C(=C\c2cc(c(c(c2)Br)O)Br)/C(=O)N=C
    1N; CN1C(=NC(=O)C1=Cc2cc(Br)c(O)c(Br)c2)
    N    		 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
    4382 3M3
    CHEMBL3695460
    ZINC000002494502    		 2 C14 H17 F N2 O InChI=1S/C14H17FN2O/c1-10
    -12(11(2)17-16-10)6-5-9-1
    8-14-8-4-3-7-13(14)15/h3-
    4,7-8H,5-6,9H2,1-2H3,(H,1
    6,17);
    SIXWAFDHGGAHMK-UHFFFAOYSA-N    		 Fc2ccccc2OCCCc1c(nnc1C)C; Cc1c(c(n[nH]1)
    C)CCCOc2ccccc2F; Cc1[nH]nc(C)c1CCCOc2ccc
    cc2F    		 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
    4383 3M4
    CHEMBL1581319
    ZINC000000466974    		 2 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c1-2-
    19-13-6-4-3-5-12(13)15-17
    -14(18-20-15)11-7-9-16-10
    -8-11/h3-10H,2H2,1H3;
    KGGKTXHZJKALQU-UHFFFAOYSA-N    		 CCOc1ccccc1c2onc(n2)c3ccncc3; CCOc1ccccc
    1c2nc(no2)c3ccncc3; n3ccc(c1nc(on1)c2ccc
    cc2OCC)cc3    		 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
    4384 3M5
    CHEMBL8450
    ZINC000042764477    		 4 C14 H23 N O4 InChI=1S/C14H23NO4/c1-2-3
    -4-5-6-7-11(16)10-13(17)1
    5-12-8-9-19-14(12)18/h12H
    ,2-10H2,1H3,(H,15,17)/t12
    -/m0/s1;
    KYGIKEQVUKTKRR-LBPRGKRZSA-N    		 CCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O; CCCCCCC
    C(=O)CC(=O)NC1CCOC1=O; CCCCCCCC(=O)CC(=O
    )N[C@H]1CCOC1=O; O=C1OCCC1NC(=O)CC(=O)CC
    CCCCC    		 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide;
    N-(3-Oxodecanoyl)-L-homoserine lactone
    4385 3M6
    CHEMBL3358892
    ZINC000219059669    		 1 C30 H30 F4 N4 O7 S InChI=1S/C30H30F4N4O7S/c1
    -17-15-38(18(2)28(40)41)2
    7(39)23-5-4-6-24(36-46(43
    ,44)22-13-9-20(31)10-14-2
    2)26(23)45-25(17)16-37(3)
    29(42)35-21-11-7-19(8-12-
    21)30(32,33)34/h4-14,17-1
    8,25,36H,15-16H2,1-3H3,(H
    ,35,42)(H,40,41)/t17-,18+
    ,25-/m1/s1;
    XAEPMFMCFFIZDH-FUMQJTLXSA-N    		 C[C@@H]1CN(C(=O)c2cccc(c2O[C@@H]1CN(C)C(
    =O)Nc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(c
    c4)F)[C@@H](C)C(=O)O; C[CH]1CN([CH](C)C(
    O)=O)C(=O)c2cccc(N[S](=O)(=O)c3ccc(F)cc3
    )c2O[CH]1CN(C)C(=O)Nc4ccc(cc4)C(F)(F)F;
    C[C@@H]1CN([C@@H](C)C(O)=O)C(=O)c2cccc(N
    [S](=O)(=O)c3ccc(F)cc3)c2O[C@@H]1CN(C)C(
    =O)Nc4ccc(cc4)C(F)(F)F; FC(F)(F)c1ccc(cc
    1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc
    2)cccc3C(=O)N(CC4C)C(C(=O)O)C; CC1CN(C(=
    O)c2cccc(c2OC1CN(C)C(=O)Nc3ccc(cc3)C(F)(
    F)F)NS(=O)(=O)c4ccc(cc4)F)C(C)C(=O)O    		 (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
    4386 3M7
    CHEMBL4789745
    ZINC000150531151    		 2 C36 H46 Cl N5 O9 S InChI=1S/C36H46ClN5O9S/c1
    -35(2,3)51-34(46)39-27-11
    -9-7-5-6-8-10-21-18-36(21
    ,33(45)41-52(47,48)24-13-
    14-24)40-30(43)28-17-23(2
    0-42(28)32(27)44)50-31-26
    -16-22(37)12-15-25(26)29(
    49-4)19-38-31/h8,10,12,15
    -16,19,21,23-24,27-28H,5-
    7,9,11,13-14,17-18,20H2,1
    -4H3,(H,39,46)(H,40,43)(H
    ,41,45)/b10-8-/t21-,23-,2
    7+,28+,36-/m1/s1;
    ZFAXEHOMXOFIQU-HGSGLVRESA-N    		 COc1cnc(O[C@@H]2C[C@@H]3N(C2)C(=O)[C@H](
    CCCCC\C=C/[C@@H]4C[C@]4(NC3=O)C(=O)N[S](
    =O)(=O)C5CC5)NC(=O)OC(C)(C)C)c6cc(Cl)ccc
    16; O=S(=O)(NC(=O)C12NC(=O)C3CC(Oc4ncc(O
    C)c5ccc(Cl)cc54)CN3C(=O)C(NC(=O)OC(C)(C)
    C)CCCCCC=CC2C1)C1CC1; COc1cnc(O[CH]2C[CH
    ]3N(C2)C(=O)[CH](CCCCCC=C[CH]4C[C]4(NC3=
    O)C(=O)N[S](=O)(=O)C5CC5)NC(=O)OC(C)(C)C
    )c6cc(Cl)ccc16; CC(C)(C)OC(=O)N[C@H]1CCC
    CC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H]
    (CN3C1=O)Oc4c5cc(ccc5c(cn4)OC)Cl)C(=O)NS
    (=O)(=O)C6CC6; CC(C)(C)OC(=O)NC1CCCCCC=C
    C2CC2(NC(=O)C3CC(CN3C1=O)Oc4c5cc(ccc5c(c
    n4)OC)Cl)C(=O)NS(=O)(=O)C6CC6    		 tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
    4387 3M8
    CHEMBL5315930
    ZINC000219659353    		 1 C9 H8 F N O4 S2 InChI=1S/C9H8FNO4S2/c10-8
    -3-6(12)4-9(7(8)5-11)16-1
    -2-17(13,14)15/h3-4,12H,1
    -2H2,(H,13,14,15);
    ZFJOGPQOJAOGAK-UHFFFAOYSA-N    		 Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1; c1c(
    cc(c(c1F)C#N)SCCS(=O)(=O)O)O; O=S(=O)(O)
    CCSc1cc(O)cc(F)c1C#N    		 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
    4388 3M9
    ZINC000263620972    		 2 C24 H22 F N5 O3 InChI=1S/C24H22FN5O3/c25-
    20-9-7-18(8-10-20)24(32)2
    6-14-22-15-27-29-30(22)21
    (13-23(31)28-33)12-16-5-6
    -17-3-1-2-4-19(17)11-16/h
    1-11,15,21,33H,12-14H2,(H
    ,26,32)(H,28,31)/t21-/m1/
    s1;
    RJVYTCJRTAVEBT-OAQYLSRUSA-N    		 c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3
    )CNC(=O)c4ccc(cc4)F; ONC(=O)C[CH](Cc1ccc
    2ccccc2c1)n3nncc3CNC(=O)c4ccc(F)cc4; ONC
    (=O)C[C@@H](Cc1ccc2ccccc2c1)n3nncc3CNC(=
    O)c4ccc(F)cc4; O=C(NO)CC(n1nncc1CNC(=O)c
    2ccc(F)cc2)Cc4cc3ccccc3cc4; c1ccc2cc(ccc
    2c1)CC(CC(=O)NO)n3c(cnn3)CNC(=O)c4ccc(cc
    4)F    		 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide
    4389 3MA 3 C6 H8 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-5(7)4-6(11)9-2-8-4/h2-3
    H,1H3,(H2,7,8,9)/p+1;
    YLIQVEPMZVVUEK-UHFFFAOYSA-O    		 n2c[n+](c1c(ncn1)c2N)C; C[n+]1cnc(N)c2nc
    [nH]c12; C[n+]1cnc(c2c1[nH]cn2)N    		 6-AMINO-3-METHYLPURINE
    4390 3MB
    CHEMBL123978
    DB03073
    ZINC000004521662    		 1 C8 H9 N O2 InChI=1S/C8H9NO2/c1-11-7-
    4-2-3-6(5-7)8(9)10/h2-5H,
    1H3,(H2,9,10);
    VKPLPDIMEREJJF-UHFFFAOYSA-N    		 O=C(c1cc(OC)ccc1)N; COc1cccc(c1)C(N)=O;
    COc1cccc(c1)C(=O)N    		 3-METHOXYBENZAMIDE
    4391 3MC
    DB04103
    ZINC000100033918    		 1 C5 H8 N3 O InChI=1S/C5H7N3O/c1-8-4(6
    )2-3-7-5(8)9/h2-3H,1H3,(H
    2,6,7,9)/p+1;
    UPHQQDZIRIHPHU-UHFFFAOYSA-O    		 C[N+]1=C(C=CNC1=O)N; O=C1[N+](=C(N)C=CN1
    )C; C[N+]1=C(N)C=CNC1=O    		 3-METHYLCYTOSINE
    4392 3MD 0 C5 H9 N O4 InChI=1/C5H9NO4/c1-2(4(7)
    8)3(6)5(9)10/h2-3H,6H2,1H
    3,(H,7,8)(H,9,10)/t2-,3-/
    m0/s1/f/h7,9H;
    LXRUAYBIUSUULX-VWLPWOFADQ    		 C[C@@H]([C@H](N)C(O)=O)C(O)=O; CC(C(C(=O
    )O)N)C(=O)O; C[CH]([CH](N)C(O)=O)C(O)=O;
    O=C(O)C(C)C(N)C(=O)O; C[C@@H]([C@@H](C(
    =O)O)N)C(=O)O    		 2S,3S-3-METHYLASPARTIC ACID
    4393 3ME
    ZINC000098208457    		 0 C16 H28 N3 O10 P InChI=1S/C16H28N3O10P/c1-
    10-8-19(16(22)17-14(10)21
    )15-13(27-7-6-26-5-4-18(2
    )3)12(20)11(29-15)9-28-30
    (23,24)25/h8,11-13,15,20H
    ,4-7,9H2,1-3H3,(H,17,21,2
    2)(H2,23,24,25)/t11-,12-,
    13-,15-/m1/s1;
    ZEPAZACIEWQAFL-RGCMKSIDSA-N    		 CN(C)CCOCCO[CH]1[CH](O)[CH](CO[P](O)(O)=
    O)O[CH]1N2C=C(C)C(=O)NC2=O; CN(C)CCOCCO[
    C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H
    ]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(O)O)O)OCCOCCN(C)C; CC
    1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)OCCOCCN(C)C; O=P(O)(O
    )OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOCCN(C
    )C)C2O    		 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate)
    4394 3MF
    DB02438    		 2 C7 H14 O6 InChI=1S/C7H14O6/c1-13-7(
    5(11)3-9)6(12)4(10)2-8/h4
    ,6-10,12H,2-3H2,1H3/t4-,6
    -,7-/m1/s1;
    OFSVCCCZZQKHKQ-QPPQHZFASA-N    		 CO[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO; C
    O[C@@H]([C@H](O)[C@H](O)CO)C(=O)CO; O=C(
    C(OC)C(O)C(O)CO)CO; CO[CH]([CH](O)[CH](O
    )CO)C(=O)CO; COC(C(C(CO)O)O)C(=O)CO    		 3-O-METHYLFRUCTOSE IN LINEAR FORM
    4395 3MG
    ZINC000003861773    		 24 C7 H14 O6 InChI=1S/C7H14O6/c1-12-6-
    4(9)3(2-8)13-7(11)5(6)10/
    h3-11H,2H2,1H3/t3-,4-,5-,
    6+,7-/m1/s1;
    SCBBSJMAPKXHAH-BNWJMWRWSA-N    		 COC1C(C(OC(C1O)O)CO)O; CO[CH]1[CH](O)[CH
    ](O)O[CH](CO)[CH]1O; O(C1C(O)C(OC(O)C1O)
    CO)C; CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]
    1O)O)CO)O; CO[C@@H]1[C@@H](O)[C@H](O)O[C
    @H](CO)[C@H]1O    		 3-O-methyl-beta-D-glucopyranose;
    3-O-methyl-beta-D-glucose;
    3-O-methyl-D-glucose;
    3-O-methyl-glucose
    4396 3MH
    CHEMBL3326429    		 1 C6 H7 N O S InChI=1S/C6H7NOS/c1-5-3-2
    -4-7(8)6(5)9/h2-4,8H,1H3;
    YFGDWYKLGMSVNE-UHFFFAOYSA-N    		 CC1=CC=CN(C1=S)O; S=C1C(=CC=CN1O)C; CC1=
    CC=CN(O)C1=S    		 1-hydroxy-3-methylpyridine-2(1H)-thione
    4397 3MI
    CHEMBL2103837
    DB11644
    ZINC000043206271    		 13 C14 H7 Cl2 N O3 InChI=1S/C14H7Cl2NO3/c15-
    9-3-8(4-10(16)6-9)13-17-1
    1-2-1-7(14(18)19)5-12(11)
    20-13/h1-6H,(H,18,19);
    TXEIIPDJKFWEEC-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl;
    OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3;
    O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3    		 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid;
    Tafamidis
    4398 3MJ
    CHEMBL464854
    ZINC000044404427    		 1 C18 H28 O4 InChI=1S/C18H28O4/c1-2-3-
    4-5-6-7-8-9-10-11-15(19)1
    4-12-16(20)18(22)17(21)13
    -14/h12-13,20-22H,2-11H2,
    1H3;
    TXMSPHFHTXABMF-UHFFFAOYSA-N    		 CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1; O=C(c
    1cc(O)c(O)c(O)c1)CCCCCCCCCCC; CCCCCCCCCC
    CC(=O)c1cc(c(c(c1)O)O)O    		 1-(3,4,5-trihydroxyphenyl)dodecan-1-one
    4399 3MK
    ZINC000000896165    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5+,6-/m
    0/s1;
    WQZGKKKJIJFFOK-XKTQNOIPSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; C([C@H]1[C@@H]([C
    @@H]([C@H]([C@H](O1)O)O)O)O)O; OC1C(O)C(
    OC(O)C1O)CO; OC[C@@H]1O[C@H](O)[C@H](O)[
    C@@H](O)[C@H]1O    		 beta-L-altropyranose;
    beta-L-altrose;
    L-altrose;
    altrose
    4400 3ML
    ZINC000000902084    		 4 C7 H8 O4 InChI=1S/C7H8O4/c1-4-2-7(
    10)11-5(4)3-6(8)9/h2,5H,3
    H2,1H3,(H,8,9)/t5-/m0/s1;
    GXEVIPDDAUJTCF-YFKPBYRVSA-N    		 CC1=CC(=O)O[C@H]1CC(=O)O; CC1=CC(=O)OC1C
    C(=O)O; CC1=CC(=O)O[CH]1CC(O)=O; CC1=CC(
    =O)O[C@H]1CC(O)=O; O=C1OC(C(=C1)C)CC(=O)
    O    		 [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
    3-methylmuconolactone
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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