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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    28801 LZX 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-2
    3(21,22)18-11-9-15(13-6-3
    -2-4-7-13)16(20)19-14-8-5
    -10-17-12-14/h2-8,10,12,1
    5,18H,9,11H2,1H3,(H,19,20
    )/t15-/m1/s1;
    FZUTWGQMCFORPQ-OAHLLOKOSA-N    		 C[S](=O)(=O)NCC[CH](C(=O)Nc1cccnc1)c2ccc
    cc2; C[S](=O)(=O)NCC[C@@H](C(=O)Nc1cccnc
    1)c2ccccc2; O=C(Nc1cccnc1)C(CCNS(C)(=O)=
    O)c1ccccc1; CS(=O)(=O)NCCC(c1ccccc1)C(=O
    )Nc2cccnc2; CS(=O)(=O)NCC[C@H](c1ccccc1)
    C(=O)Nc2cccnc2    		 (2R)-4-[(methanesulfonyl)amino]-2-phenyl-N-(pyridin-3-yl)butanamide
    28802 LZY 1 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-14
    -7-8-6-9(12)2-3-10(8)13-5
    -4-11(14)15/h2-3,6,13H,4-
    5,7H2,1H3;
    REEMTHAONJXYIX-UHFFFAOYSA-N    		 CN1Cc2cc(F)ccc2NCCC1=O; CN1Cc2cc(ccc2NCC
    C1=O)F    		 8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one
    28803 LZZ
    CHEMBL408706
    ZINC000004096634    		 4 C21 H32 O3 InChI=1S/C21H32O3/c1-13(2
    2)21(24)11-8-18-16-5-4-14
    -12-15(23)6-9-19(14,2)17(
    16)7-10-20(18,21)3/h4,15-
    18,23-24H,5-12H2,1-3H3/t1
    5-,16+,17-,18-,19-,20-,21
    -/m0/s1;
    JERGUCIJOXJXHF-TVWVXWENSA-N    		 CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C
    )C)O; CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C
    4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C; CC
    (=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2
    CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O; CC(=O)[
    C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)
    [CH]3CC[C]12C; O=C(C4(O)C3(C(C1C(C2(C(=C
    C1)CC(O)CC2)C)CC3)CC4)C)C    		 (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one;
    17-Hydroxypregnenolone
    28804 M00
    CHEMBL3092521    		 1 C15 H19 N3 O3 InChI=1S/C15H19N3O3/c1-2-
    10(9-19)16-14(20)8-7-13-1
    7-12-6-4-3-5-11(12)15(21)
    18-13/h3-6,10,19H,2,7-9H2
    ,1H3,(H,16,20)(H,17,18,21
    )/t10-/m0/s1;
    INPZIMSQNZGLHQ-JTQLQIEISA-N    		 CC[CH](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1; C
    C[C@@H](CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1;
    O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2; CC
    C(CO)NC(=O)CCC1=Nc2ccccc2C(=O)N1    		 N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
    28805 M01
    CHEMBL259356    		 1 C11 H16 N6 InChI=1S/C11H16N6/c12-5-8
    -1-3-17(4-2-8)11-9-10(14-
    6-13-9)15-7-16-11/h6-8H,1
    -5,12H2,(H,13,14,15,16);
    ZUPAKXAQBFFNRP-UHFFFAOYSA-N    		 NCC1CCN(CC1)c2ncnc3[nH]cnc23; n2cnc1c(nc
    n1)c2N3CCC(CC3)CN; c1[nH]c2c(n1)c(ncn2)N
    3CCC(CC3)CN    		 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine
    28806 M02
    CHEMBL261260
    ZINC000016052626    		 1 C10 H14 N6 InChI=1S/C10H14N6/c11-7-1
    -3-16(4-2-7)10-8-9(13-5-1
    2-8)14-6-15-10/h5-7H,1-4,
    11H2,(H,12,13,14,15);
    HPTRRFNSSSRNEL-UHFFFAOYSA-N    		 NC1CCN(CC1)c2ncnc3[nH]cnc23; c1[nH]c2c(n
    1)c(ncn2)N3CCC(CC3)N; n2cnc1c(ncn1)c2N3C
    CC(N)CC3    		 1-(9H-purin-6-yl)piperidin-4-amine
    28807 M03
    CHEMBL406863
    DB08148
    ZINC000016052627    		 2 C18 H20 Cl N5 InChI=1S/C18H20ClN5/c19-1
    4-3-1-13(2-4-14)18(11-20)
    6-9-24(10-7-18)17-15-5-8-
    21-16(15)22-12-23-17/h1-5
    ,8,12H,6-7,9-11,20H2,(H,2
    1,22,23);
    QOZMRRGNAZNWDN-UHFFFAOYSA-N    		 c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)
    Cl; Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4
    )CN; NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc
    (Cl)cc4    		 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
    28808 M04
    CHEMBL260000
    DB08149
    ZINC000016052628    		 1 C19 H22 Cl N5 InChI=1S/C19H22ClN5/c20-1
    5-3-1-14(2-4-15)11-19(12-
    21)6-9-25(10-7-19)18-16-5
    -8-22-17(16)23-13-24-18/h
    1-5,8,13H,6-7,9-12,21H2,(
    H,22,23,24);
    KCWPSUKJCKZEAO-UHFFFAOYSA-N    		 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)
    cc4; Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)C
    C4)CN; c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4
    ncn3)CN)Cl    		 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
    28809 M05
    DB08150    		 7 C18 H21 Cl N5 InChI=1S/C18H20ClN5/c19-1
    4-3-1-13(2-4-14)11-18(20)
    6-9-24(10-7-18)17-15-5-8-
    21-16(15)22-12-23-17/h1-5
    ,8,12H,6-7,9-11,20H2,(H,2
    1,22,23)/p+1;
    RZIDZIGAXXNODG-UHFFFAOYSA-O    		 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[N
    H3+]; [NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)
    Cc4ccc(Cl)cc4; c1cc(ccc1CC2(CCN(CC2)c3c4
    cc[nH]c4ncn3)[NH3+])Cl    		 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
    28810 M06
    CHEMBL1928643
    ZINC000082156379    		 1 C20 H14 Cl N5 O2 InChI=1S/C20H14ClN5O2/c1-
    12-4-6-26(11-17-16-3-2-5-
    23-19(16)25-24-17)20(27)1
    8(12)28-15-8-13(10-22)7-1
    4(21)9-15/h2-9H,11H2,1H3,
    (H,23,24,25);
    YMRUCOCNLHJFRC-UHFFFAOYSA-N    		 CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]n
    c4ncccc34)C=C1; N#Cc4cc(OC1=C(C=CN(C1=O)
    Cc2c3cccnc3nn2)C)cc(Cl)c4; CC1=C(C(=O)N(
    C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#
    N    		 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
    28811 M07
    CHEMBL593092
    ZINC000038965471    		 1 C15 H19 N O7 InChI=1S/C15H19NO7/c1-21-
    9-4-2-8(3-5-9)10-6-15(23-
    16-10)14(20)13(19)12(18)1
    1(7-17)22-15/h2-5,11-14,1
    7-20H,6-7H2,1H3/t11-,12-,
    13+,14-,15-/m1/s1;
    SCPKUJWXPVROSY-UXXRCYHCSA-N    		 COc1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O; COc1ccc(cc1)C2=
    NO[C]3(C2)O[CH](CO)[CH](O)[CH](O)[CH]3O;
    COc1ccc(cc1)C2=NO[C@@]3(C2)O[C@H](CO)[C
    @@H](O)[C@H](O)[C@H]3O; N=2OC1(OC(C(O)C(
    O)C1O)CO)CC=2c3ccc(OC)cc3; COc1ccc(cc1)C
    2=NOC3(C2)C(C(C(C(O3)CO)O)O)O    		 (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)-1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL;
    (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-1,5'-ISOXAZOLINE]
    28812 M08
    CHEMBL594972
    DB08151
    ZINC000038965474    		 1 C14 H17 N O6 InChI=1S/C14H17NO6/c16-7-
    10-11(17)12(18)13(19)14(2
    0-10)6-9(15-21-14)8-4-2-1
    -3-5-8/h1-5,10-13,16-19H,
    6-7H2/t10-,11-,12+,13-,14
    -/m1/s1;
    YLTDNVVQKRHCJP-RKQHYHRCSA-N    		 N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3; c
    1ccc(cc1)C2=NO[C@]3(C2)[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O; OC[CH]1O[C]2(CC(=N
    O2)c3ccccc3)[CH](O)[CH](O)[CH]1O; c1ccc(
    cc1)C2=NOC3(C2)C(C(C(C(O3)CO)O)O)O; OC[C
    @H]1O[C@@]2(CC(=NO2)c3ccccc3)[C@H](O)[C@
    @H](O)[C@@H]1O    		 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol;
    (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    28813 M09
    ZINC000038965472    		 1 C14 H18 N2 O8 InChI=1S/C14H18N2O8/c17-6
    -10-11(18)12(19)13(20)14(
    23-10)5-9(15-24-14)7-1-3-
    8(4-2-7)16(21)22/h1-4,9-1
    3,15,17-20H,5-6H2/t9-,10+
    ,11+,12-,13+,14+/m0/s1;
    FYUHHVCQKVTVLN-GMDXDWKASA-N    		 c1cc(ccc1C2C[C@]3([C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)ON2)[N+](=O)[O-]; [O-][N
    +](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO
    )C3; c1cc(ccc1C2CC3(C(C(C(C(O3)CO)O)O)O)
    ON2)[N+](=O)[O-]; OC[CH]1O[C]2(C[CH](NO2
    )c3ccc(cc3)[N+]([O-])=O)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@@]2(C[C@H](NO2)c3ccc(c
    c3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1
    O    		 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol;
    (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline]
    28814 M0A
    CHEMBL1271705
    ZINC000064528094    		 1 C22 H25 N5 InChI=1S/C22H25N5/c1-2-3-
    11-19-26-20-21(17-9-4-5-1
    0-18(17)25-22(20)24)27(19
    )14-16-8-6-7-15(12-16)13-
    23/h4-10,12H,2-3,11,13-14
    ,23H2,1H3,(H2,24,25);
    AKLBWCHTGHQPMA-UHFFFAOYSA-N    		 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4;
    CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N    		 1-[[3-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
    28815 M0B
    CHEMBL3589752
    ZINC000473107605    		 1 C21 H20 F3 N3 O2 InChI=1S/C21H20F3N3O2/c1-
    11(2)28-21-18(29-19-15(22
    )5-4-6-16(19)23)12(3)27(2
    6-21)20-17(24)9-14(10-25-
    20)13-7-8-13/h4-6,9-11,13
    H,7-8H2,1-3H3;
    JNAABFZPXJJMPX-UHFFFAOYSA-N    		 CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3
    F)C4CC4; Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC
    (C)C)Oc4c(cccc4F)F    		 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine
    28816 M0C 2 C27 H40 F3 N5 O6 InChI=1S/C27H40F3N5O6/c1-
    25(2,3)19(33-24(41)27(28,
    29)30)23(40)35-12-14-16(2
    6(14,4)5)17(35)21(38)32-1
    5(11-13-7-8-31-20(13)37)1
    8(36)22(39)34-9-6-10-34/h
    13-19,36H,6-12H2,1-5H3,(H
    ,31,37)(H,32,38)(H,33,41)
    /t13-,14-,15-,16-,17-,18+
    ,19+/m0/s1;
    WXWJUKLQMQAVFB-UYYZUGKPSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC(C)
    (C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C
    @@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C
    (=O)NC(CC3CCNC3=O)C(O)C(=O)N3CCC3)N(CC21
    )C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C
    )[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([
    CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O
    )N4CCC4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(
    C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O
    )C(C(=O)N4CCC4)O)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    28817 M0D 1 C16 H19 N3 O2 InChI=1S/C16H19N3O2/c17-1
    5(21)8-19-7-14(20)12-6-9(
    19)5-11-10-3-1-2-4-13(10)
    18-16(11)12/h1-4,9,12,14,
    18,20H,5-8H2,(H2,17,21)/t
    9-,12+,14-/m0/s1;
    XUAJXPXSOUOOHU-BHYNMZESSA-N    		 c1ccc2c(c1)c3c([nH]2)C4CC(C3)N(CC4O)CC(=
    O)N; NC(=O)CN1C[CH](O)[CH]2C[CH]1Cc3c2[n
    H]c4ccccc34; c1ccc2c(c1)c3c([nH]2)[C@@H]
    4C[C@H](C3)N(C[C@@H]4O)CC(=O)N; N4(C1CC(
    c3c(C1)c2c(cccc2)n3)C(C4)O)CC(N)=O; NC(=
    O)CN1C[C@H](O)[C@H]2C[C@@H]1Cc3c2[nH]c4c
    cccc34    		 2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide
    28818 M0E 15 C69 H106 N5 O34 P InChI=1S/C69H106N5O34P/c1
    -30(2)15-14-17-31(3)18-19
    -33(5)22-25-68(9,10)24-13
    -12-16-32(4)23-26-96-41(6
    1(90)91)29-98-109(94,95)1
    08-66-56(57(107-67(71)92)
    69(11,93)58(106-66)59(70)
    88)105-63-44(73-36(8)77)4
    7(82)54(40(101-63)28-97-6
    4-51(86)48(83)45(80)39(27
    -75)100-64)103-62-43(72-3
    5(7)76)46(81)53(34(6)99-6
    2)102-65-52(87)49(84)50(8
    5)55(104-65)60(89)74-42-3
    7(78)20-21-38(42)79/h13,1
    5,18,20-21,23-24,34,39-41
    ,43-58,62-66,75,80-87,93H
    ,5,12,14,16-17,19,22,25-2
    9H2,1-4,6-11H3,(H2,70,88)
    (H2,71,92)(H,72,76)(H,73,
    77)(H,90,91)(H,94,95)(H2,
    74,78,79,89)/t34-,39-,40-
    ,41-,43-,44-,45-,46-,47-,
    48+,49+,50-,51-,52-,53-,5
    4-,55+,56-,57-,58-,62+,63
    +,64-,65-,66-,69+/m1/s1;
    NXPRJQIAIORCGO-ZLPAOQQDSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C
    (C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=
    CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(
    C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=
    O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(C=CC6=O)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O
    )NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H
    ]3O[P@@](=O)(O)OC[C@H](C(=O)O)OCC=C(C)CC
    C=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N
    )(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H
    ]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@
    @H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(C=CC
    6=O)O)O)O)O; C[C@H]1O[C@@H](O[C@H]2[C@H]
    (O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H
    ]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C
    @H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@H
    ]4OC(N)=O)O[P@](O)(=O)OC[C@@H](OCC=C(C)C
    CC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(O)=
    O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]5
    O[C@@H]([C@H](O)[C@H](O)[C@H]5O)C(=O)NC6
    =C(O)C=CC6=O; O=C(NC1=C(O)C=CC1=O)C6OC(O
    C2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(=
    O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OC\C=C(/C)C
    C/C=C/C(C)(C)CCC(=C)/C\C=C(/C)CC\C=C(/C)
    C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O
    )C(O)C5O)CO)C(O)C(O)C6O; C[CH]1O[CH](O[C
    H]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]
    3O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH
    ](O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P
    ](O)(=O)OC[CH](OCC=C(C)CCC=CC(C)(C)CCC(=
    C)CC=C(C)CCC=C(C)C)C(O)=O)[CH](NC(C)=O)[
    CH](O)[CH]1O[CH]5O[CH]([CH](O)[CH](O)[CH
    ]5O)C(=O)NC6=C(O)C=CC6=O    		 MOENOMYCIN;
    MOENOMYCIN
    28819 M0F 1 C16 H12 O4 InChI=1S/C16H12O4/c17-13-
    5-6-14-12(9-20-15(14)8-13
    )7-10-1-3-11(4-2-10)16(18
    )19/h1-6,8-9,17H,7H2,(H,1
    8,19);
    AVYRIDIODQDKPX-UHFFFAOYSA-N    		 OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1; c1cc(
    ccc1Cc2coc3c2ccc(c3)O)C(=O)O    		 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid
    28820 M0G 1 C16 H17 Cl N2 O2 InChI=1S/C16H17ClN2O2/c1-
    3-16(21,12-5-4-6-13(17)9-
    12)15(20)19-14-10-18-8-7-
    11(14)2/h4-10,21H,3H2,1-2
    H3,(H,19,20)/t16-/m0/s1;
    NJXUEBRIEJJDBY-INIZCTEOSA-N    		 O=C(Nc1cnccc1C)C(O)(CC)c1cccc(Cl)c1; CC[
    C](O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2; CC[C
    @](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CCC(
    c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O; CC[C@@]
    (O)(C(=O)Nc1cnccc1C)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-2-hydroxy-N-(4-methylpyridin-3-yl)butanamide
    28821 M0H 0 C4 H9 N O3 S InChI=1S/C4H9NO3S/c5-3(4(
    7)8)1-9-2-6/h3,6H,1-2,5H2
    ,(H,7,8)/t3-/m0/s1;
    FOTRPRWMLKFGLW-VKHMYHEASA-N    		 C(C(C(=O)O)N)SCO; C([C@@H](C(=O)O)N)SCO;
    N[CH](CSCO)C(O)=O; N[C@@H](CSCO)C(O)=O;
    O=C(O)C(N)CSCO    		 S-(HYDROXYMETHYL)-L-CYSTEINE
    28822 M0I
    CHEMBL5187433    		 4 C26 H27 F N4 O4 InChI=1S/C26H27FN4O4/c1-3
    0(2)22-12-10-19(11-13-22)
    26(34)31(17-24(32)28-15-1
    8-6-4-3-5-7-18)16-21-9-8-
    20(14-23(21)27)25(33)29-3
    5/h3-14,35H,15-17H2,1-2H3
    ,(H,28,32)(H,29,33);
    GBIQEYYBFBGNOZ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)N
    O)CC(=O)NCc1ccccc1; CN(C)c1ccc(cc1)C(=O)
    N(CC(=O)NCc2ccccc2)Cc3ccc(cc3F)C(=O)NO;
    CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2F)C(=O)N
    O)CC(=O)NCc3ccccc3    		 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide
    28823 M0J
    ZINC000000395358    		 2 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-8(
    13)7-11-10(14)12-9-5-3-2-
    4-6-9/h2-6,8,13H,7H2,1H3,
    (H2,11,12,14)/t8-/m0/s1;
    XEAXHIGGZMUNSO-QMMMGPOBSA-N    		 CC(CNC(=O)Nc1ccccc1)O; C[C@@H](CNC(=O)Nc
    1ccccc1)O; C[CH](O)CNC(=O)Nc1ccccc1; C[C
    @H](O)CNC(=O)Nc1ccccc1; N(C(=O)NCC(O)C)c
    1ccccc1    		 N-[(2S)-2-hydroxypropyl]-N'-phenylurea
    28824 M0K 1 C13 H14 F N O4 InChI=1S/C13H14FNO4/c14-9
    -3-4-10(11(5-9)19-7-12(16
    )17)13(18)15-6-8-1-2-8/h3
    -5,8H,1-2,6-7H2,(H,15,18)
    (H,16,17);
    HTGQMFXFEJIGKP-UHFFFAOYSA-N    		 c1cc(c(cc1F)OCC(=O)O)C(=O)NCC2CC2; OC(=O
    )COc1cc(F)ccc1C(=O)NCC2CC2    		 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
    28825 M0L 1 C31 H30 Cl2 N4 O4 InChI=1S/C31H30Cl2N4O4/c1
    -18(2)41-26-17-24(40-4)13
    -14-25(26)29-35-27(20-5-9
    -22(32)10-6-20)28(21-7-11
    -23(33)12-8-21)37(29)31(3
    9)36-16-15-34-30(38)19(36
    )3/h5-14,17-18,27-28H,3,1
    5-16H2,1-2,4H3,(H,34,38)/
    t27-,28+/m0/s1;
    JLTUTZCZAIJXTD-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3
    CCNC(=O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)O
    C; CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(
    =O)C3=C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC; CO
    c1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O
    )N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl)cc
    5; COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C
    (=O)N3CCNC(=O)C3=C)c4ccc(Cl)cc4)c5ccc(Cl
    )cc5    		 4-[[(4~{S},5~{R})-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one;
    Nutlin-3a analogue;
    4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]-3-methylidene-piperazin-2-one
    28826 M0M 2 C13 H21 N5 O2 S2 InChI=1S/C13H21N5O2S2/c1-
    16-10-9(11(21)17(2)13(16)
    19)14-12(15-10)22-8-5-18-
    3-6-20-7-4-18/h12,14-15H,
    3-8H2,1-2H3/t12-/m0/s1;
    IDPRQIKRJXLJTP-LBPRGKRZSA-N    		 CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3;
    CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3C
    COCC3; C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C
    )=S)N3; CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN
    3CCOCC3)C1=S; CN1C(=O)N(C)C2=C(N[CH](N2)
    SCCN3CCOCC3)C1=S    		 (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
    28827 M0N
    CHEMBL319144
    DB06548
    ZINC000003803518    		 7 C9 H12 N2 O7 P2 InChI=1S/C9H12N2O7P2/c12-
    9(19(13,14)15,20(16,17)18
    )5-7-6-10-8-3-1-2-4-11(7)
    8/h1-4,6,12H,5H2,(H2,13,1
    4,15)(H2,16,17,18);
    VMMKGHQPQIEGSQ-UHFFFAOYSA-N    		 O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12;
    c1ccn2c(c1)ncc2CC(O)(P(=O)(O)O)P(=O)(O)O
    ; OC(Cc1cnc2ccccn12)([P](O)(O)=O)[P](O)(
    O)=O    		 (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID);
    MINODRONATE;
    1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID;
    (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPHOSPHONIC ACID
    28828 M0O 4 C54 H92 O24 InChI=1S/C54H92O24/c1-22(
    23-15-16-52(6)30-12-10-24
    -25(54(30,8)31(58)17-53(2
    3,52)7)11-14-32(50(24,2)3
    )76-47-43(68)39(64)35(60)
    27(19-56)73-47)9-13-33(51
    (4,5)70)77-49-45(78-48-44
    (69)40(65)36(61)28(20-57)
    74-48)41(66)37(62)29(75-4
    9)21-71-46-42(67)38(63)34
    (59)26(18-55)72-46/h10,22
    -23,25-49,55-70H,9,11-21H
    2,1-8H3/t22-,23+,25+,26-,
    27-,28-,29-,30-,31-,32-,3
    3+,34+,35+,36+,37+,38-,39
    -,40-,41-,42+,43+,44+,45+
    ,46+,47-,48-,49-,52-,53+,
    54-/m0/s1;
    XJIPREFALCDWRQ-QJBLTWLVSA-N    		 C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([
    C@H]([C@@H]([C@@H](O1)CO[C@H]2[C@@H]([C@
    H]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3
    [C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[
    C@H]4CC[C@@]5([C@@]4(C[C@@H]([C@@]6([C@H
    ]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@
    H]([C@H]([C@@H]([C@@H](O8)CO)O)O)O)C)O)C
    )C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH
    ](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)
    [CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
    )C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](C
    C[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8
    O)C7(C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H](
    CC[C@@H](O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[
    C@H](O)[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O
    )[C@H](O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5
    (C)[C@@H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[
    C@@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C
    )[C@]6(C)[C@@H](O)C[C@]45C; CC(CCC(C(C)(
    C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)
    O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(C
    C(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)C
    O)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    28829 M0P 2 C13 H19 N5 O3 S InChI=1S/C13H19N5O3S/c1-1
    6-10-9(11(19)17(2)13(16)2
    0)14-12(15-10)22-8-5-18-3
    -6-21-7-4-18/h3-8H2,1-2H3
    ,(H,14,15);
    ZLIJABXMFRYUIA-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3;
    CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O
    )C; C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)
    n3    		 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
    28830 M0Q
    ZINC000072266622    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-10-8-3
    -5-12-9-2-4-11-6-7(8)9/h2
    -6H,1H3,(H,10,12);
    LWYHQMKPGHIDIQ-UHFFFAOYSA-N    		 CNc1ccnc2ccncc12; CNc1ccnc2c1cncc2 ~{N}-methyl-1,6-naphthyridin-4-amine
    28831 M0R
    CHEMBL5206110    		 1 C21 H22 Cl N3 O5 InChI=1S/C21H22ClN3O5/c1-
    26-19-12-16-15-11-20(19)3
    0-9-7-28-5-4-27-6-8-29-18
    -3-2-14(22)10-17(18)25-21
    (15)24-13-23-16/h2-3,10-1
    3H,4-9H2,1H3,(H,23,24,25);
    OPYKRPJXSJBBEP-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOCCOCCOc4ccc(cc4Nc3ncn2)C
    l; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCC
    Oc2cc1; COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCO
    CCOc1cc23    		 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
    28832 M0S
    CHEMBL1494615
    ZINC000100132706    		 1 C13 H19 N5 O S2 InChI=1S/C13H19N5OS2/c1-1
    6-10-9(11(20)17(2)13(16)1
    9)14-12(15-10)21-8-7-18-5
    -3-4-6-18/h3-8H2,1-2H3,(H
    ,14,15);
    KLAIFKHPSDRWRR-UHFFFAOYSA-N    		 c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S;
    CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S;
    CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)
    C    		 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
    28833 M0T
    CHEMBL1825106
    ZINC000072182088    		 1 C25 H23 Cl2 N3 O InChI=1S/C25H23Cl2N3O/c1-
    3-22(18-7-5-4-6-8-18)29-2
    5(31)19-10-12-24-23(14-19
    )28-16(2)30(24)15-17-9-11
    -20(26)21(27)13-17/h4-14,
    22H,3,15H2,1-2H3,(H,29,31
    )/t22-/m1/s1;
    LDYDIGPGIRJQAU-JOCHJYFZSA-N    		 CCC(c1ccccc1)NC(=O)c2ccc3c(c2)nc(n3Cc4cc
    c(c(c4)Cl)Cl)C; CC[C@H](c1ccccc1)NC(=O)c
    2ccc3c(c2)nc(n3Cc4ccc(c(c4)Cl)Cl)C; CC[C
    @@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C
    )nc2c1)c4ccccc4; Clc1ccc(cc1Cl)Cn2c3ccc(
    cc3nc2C)C(=O)NC(c4ccccc4)CC; CC[CH](NC(=
    O)c1ccc2n(Cc3ccc(Cl)c(Cl)c3)c(C)nc2c1)c4
    ccccc4    		 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
    28834 M0U
    CHEMBL3234779
    ZINC000169311437    		 9 C28 H37 N5 O3 InChI=1S/C28H37N5O3/c1-4-
    30-28(36)26-27(33(32-31-2
    6)23-14-22(18(2)3)24(34)1
    5-25(23)35)21-12-10-20(11
    -13-21)17-29-16-19-8-6-5-
    7-9-19/h10-15,18-19,29,34
    -35H,4-9,16-17H2,1-3H3,(H
    ,30,36);
    IFJMXDFIGLLVMW-UHFFFAOYSA-N    		 CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3cc
    c(CNCC4CCCCC4)cc3; CCNC(=O)c1c(n(nn1)c2c
    c(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4    		 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide
    28835 M0V
    ZINC000019720314    		 1 C14 H21 N5 O4 InChI=1S/C14H21N5O4/c1-16
    -12-11(13(21)17(2)14(16)2
    2)19(9-15-12)8-10(20)7-18
    -3-5-23-6-4-18/h9-10,20H,
    3-8H2,1-2H3/t10-/m0/s1;
    MPDQZYFYTXUHCN-JTQLQIEISA-N    		 CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C
    1=O)C; CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CC
    OCC3)c2C1=O; CN1c2c(n(cn2)CC(CN3CCOCC3)O
    )C(=O)N(C1=O)C; O=C2N(C)C(=O)c3n(CC(O)CN
    1CCOCC1)cnc3N2C; CN1C(=O)N(C)c2ncn(C[CH]
    (O)CN3CCOCC3)c2C1=O    		 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    28836 M0W
    ZINC000001699233    		 2 C9 H9 N3 InChI=1S/C9H9N3/c1-10-9-7
    -4-2-3-5-8(7)11-6-12-9/h2
    -6H,1H3,(H,10,11,12);
    ALMFHIAFDWANJI-UHFFFAOYSA-N    		 CNc1c2ccccc2ncn1; CNc1ncnc2ccccc12 ~{N}-methylquinazolin-4-amine
    28837 M0X 1 C21 H21 N5 O S InChI=1S/C21H21N5OS/c1-24
    (2)17-7-9-18(10-8-17)25(1
    3-16-11-12-28-15-16)21(27
    )14-26-20-6-4-3-5-19(20)2
    2-23-26/h3-12,15H,13-14H2
    ,1-2H3;
    UEXLZKRRYKGPRD-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4cccc
    c4nn3; CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)Cn
    3nnc4ccccc34; O=C(Cn1nnc2ccccc21)N(Cc1cc
    sc1)c1ccc(cc1)N(C)C    		 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
    28838 M0Y
    ZINC000098209146    		 2 C15 H13 N5 O2 InChI=1S/C15H13N5O2/c16-1
    4(21)13-11(18-15(17)22)8-
    20(19-13)12-7-3-5-9-4-1-2
    -6-10(9)12/h1-8H,(H2,16,2
    1)(H3,17,18,22);
    CJQCPTLUHOGRQY-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N
    ; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3;
    NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23    		 4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
    28839 M0Z
    ZINC000098209147    		 2 C16 H15 N5 O3 InChI=1S/C16H15N5O3/c1-24
    -10-6-5-9-3-2-4-13(11(9)7
    -10)21-8-12(19-16(18)23)1
    4(20-21)15(17)22/h2-8H,1H
    3,(H2,17,22)(H3,18,19,23);
    RPIDLPZPJARENN-UHFFFAOYSA-N    		 COc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O
    )N; O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC
    )cc3; COc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N
    )=O)c2c1    		 4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
    28840 M10 1 Mo3 O13 InChI=1S/3Mo.13O/q;;;;;;;
    ;8*-1;
    HGNGIYFURFJYFJ-UHFFFAOYSA-N    		 [O-][Mo]|12([O-])([O-])O[Mo]3([O-])([O-]
    )([O-])O|1[Mo]([O-])([O-])(=O)(O2)O3; [O
    -][Mo]12(O[Mo]3(O1[Mo](=O)(O2)(O3)([O-])
    [O-])([O-])([O-])[O-])([O-])[O-]    		 (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI);
    Trimolybdate [Mo(VI)3O13]8-
    28841 M11
    ZINC000058638819    		 2 C15 H26 N2 O7 S InChI=1S/C15H26N2O7S/c1-7
    (2)12(14(21)22)24-15(23)1
    1(8(3)25)17-10(18)6-4-5-9
    (16)13(19)20/h7-9,11-12,2
    5H,4-6,16H2,1-3H3,(H,17,1
    8)(H,19,20)(H,21,22)/t8-,
    9-,11-,12+/m0/s1;
    SEWFXDOLNMAGTP-FSZOTQKASA-N    		 CC(C)C(C(=O)O)OC(=O)C(C(C)S)NC(=O)CCCC(C
    (=O)O)N; CC(C)[CH](OC(=O)[CH](NC(=O)CCC[
    CH](N)C(O)=O)[CH](C)S)C(O)=O; O=C(OC(C(=
    O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C; C
    C(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N
    )C(O)=O)[C@H](C)S)C(O)=O; CC(C)[C@H](C(=
    O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)CCC[C@@H
    ](C(=O)O)N    		 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
    28842 M12
    ZINC000001841074    		 4 C12 H24 O2 InChI=1S/C12H24O2/c1-11(2
    )9-7-5-3-4-6-8-10-12(13)1
    4/h11H,3-10H2,1-2H3,(H,13
    ,14);
    QJRRBVNPIKYRQJ-UHFFFAOYSA-N    		 CC(C)CCCCCCCCC(=O)O; CC(C)CCCCCCCCC(O)=O
    ; O=C(O)CCCCCCCCC(C)C    		 10-METHYLUNDECANOIC ACID
    28843 M14
    CHEMBL255689
    ZINC000029046166    		 1 C21 H14 Cl3 N3 O5 S InChI=1S/C21H14Cl3N3O5S/c
    22-13-3-12(10-25)4-16(6-1
    3)32-17-7-14(23)5-15(8-17
    )31-11-21(28)27-20-2-1-18
    (9-19(20)24)33(26,29)30/h
    1-9H,11H2,(H,27,28)(H2,26
    ,29,30);
    GYBNBRVJAPRVLI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3
    cc(Cl)cc(c3)C#N)c2)c(Cl)c1; c1cc(c(cc1S(
    =O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(
    cc(c3)Cl)C#N; Clc3cc(ccc3NC(=O)COc2cc(Oc
    1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N    		 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide;
    N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
    28844 M15
    CHEMBL5267913
    ZINC000096174857    		 1 C16 H12 Cl F I N O4 InChI=1S/C16H12ClFINO4/c1
    7-10-2-4-12(14(5-10)24-8-
    15(21)22)16(23)20-7-9-1-3
    -11(19)6-13(9)18/h1-6H,7-
    8H2,(H,20,23)(H,21,22);
    ATJRPHWOUZQPIU-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)
    I; OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(I)cc
    2F; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I
    )cc2F    		 {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid
    28845 M16
    CHEMBL2097929
    ZINC000084741758    		 22 C18 H19 N3 InChI=1S/C18H19N3/c1-12-1
    0-18(20)21-17-11-15(6-7-1
    6(12)17)14-4-2-13(3-5-14)
    8-9-19/h2-7,10-11H,8-9,19
    H2,1H3,(H2,20,21);
    JQIPWXPQEFGIOD-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CCN)N; Cc1cc
    (N)nc2cc(ccc12)c3ccc(CCN)cc3; NCCc1ccc(c
    c1)c2ccc3c(C)cc(N)nc3c2    		 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
    28846 M17
    ZINC000263621151    		 2 C44 H59 N5 O6 InChI=1S/C44H59N5O6/c1-9-
    15-32-18-20-33(21-19-32)2
    9-44(54,41(52)46-37(31(3)
    4)39(50)45-27-10-2)26-14-
    28-49(48-40(51)38(43(5,6)
    7)47-42(53)55-8)30-34-22-
    24-36(25-23-34)35-16-12-1
    1-13-17-35/h9-13,16-25,31
    ,37-38,54H,1-2,14-15,26-3
    0H2,3-8H3,(H,45,50)(H,46,
    52)(H,47,53)(H,48,51)/t37
    -,38+,44+/m0/s1;
    VXCLCFNUDTXLDD-NAAHQDJQSA-N    		 CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc
    1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc
    3ccc(cc3)CC=C)O; CC(C)[C@@H](C(=O)NCC=C)
    NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(
    =O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)C
    C=C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc
    1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=
    C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C; COC(=O)N
    [C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc
    1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(c
    c2)c3ccccc3)C(C)(C)C; O=C(NC/C=C)C(NC(=O
    )C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=
    O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C
    28847 M18
    DB08152
    ZINC000039188026    		 1 C20 H27 Cl N2 O5 InChI=1S/C20H27ClN2O5/c1-
    20(2,3)28-19(26)22-12-17(
    24)23-9-5-8-16(23)13-27-1
    8(25)11-14-6-4-7-15(21)10
    -14/h4,6-7,10,16H,5,8-9,1
    1-13H2,1-3H3,(H,22,26)/t1
    6-/m0/s1;
    ONXGIEJBNQLITK-INIZCTEOSA-N    		 CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)C
    c2cccc(Cl)c2; O=C(N1CCCC1COC(=O)Cc2cccc(
    Cl)c2)CNC(=O)OC(C)(C)C; CC(C)(C)OC(=O)NC
    C(=O)N1CCC[C@H]1COC(=O)Cc2cccc(c2)Cl; CC
    (C)(C)OC(=O)NCC(=O)N1CCC[CH]1COC(=O)Cc2c
    ccc(Cl)c2; CC(C)(C)OC(=O)NCC(=O)N1CCCC1C
    OC(=O)Cc2cccc(c2)Cl    		 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate;
    (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
    28848 M19
    CHEMBL5206697    		 1 C15 H11 Cl F N3 O3 InChI=1S/C15H11ClFN3O3/c1
    -23-14-5-10-7(2-13(14)22)
    15(19-6-18-10)20-11-3-8(1
    6)9(17)4-12(11)21/h2-6,21
    -22H,1H3,(H,18,19,20);
    FFOVHTBAXFHJMK-UHFFFAOYSA-N    		 COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl;
    COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O; Cl
    c1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F    		 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
    28849 M1A
    DB03164
    ZINC000012503143    		 2 C6 H8 N5 InChI=1S/C6H7N5/c1-11-3-1
    0-6-4(5(11)7)8-2-9-6/h2-3
    H,1H3,(H2,7,8,9)/p+1;
    DYGBIJOMQSXREB-UHFFFAOYSA-O    		 C[n+]1cnc2c(c1N)nc[nH]2; n1c[n+](c(c2ncn
    c12)N)C; C[n+]1cnc2[nH]cnc2c1N    		 6-AMINO-1-METHYLPURINE
    28850 M1B
    CHEMBL1234147
    ZINC000058639172    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)15-3-1-2-14(10-15)12-4
    -6-13(7-5-12)21-26-17-9-8
    -16(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    JTEAXLWMBHFLPI-UHFFFAOYSA-N    		 NC(=N)c1cccc(c1)c2ccc(cc2)c3[nH]c4ccc(cc
    4n3)C(N)=N; [H]N=C(c1cccc(c1)c2ccc(cc2)c
    3[nH]c4ccc(cc4n3)C(=N[H])N)N; [N@H]=C(N)
    c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])
    N)cc4; [H]/N=C(\c1cccc(c1)c2ccc(cc2)c3[n
    H]c4ccc(cc4n3)/C(=N\[H])/N)/N    		 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
    28851 M1C
    DB02408
    ZINC000006379527    		 1 C10 H22 N2 O2 InChI=1S/C10H22N2O2/c1-2-
    3-4-9(11)10(13,14)7-12-8-
    5-6-8/h8-9,12-14H,2-7,11H
    2,1H3/t9-/m0/s1;
    AYBDGNNJGBFOBQ-VIFPVBQESA-N    		 CCCCC(C(CNC1CC1)(O)O)N; CCCC[CH](N)C(O)(
    O)CNC1CC1; CCCC[C@H](N)C(O)(O)CNC1CC1; O
    C(O)(C(N)CCCC)CNC1CC1; CCCC[C@@H](C(CNC1
    CC1)(O)O)N    		 (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
    28852 M1D
    ZINC000003394292    		 1 C11 H14 N4 O4 InChI=1S/C11H14N4O4/c1-13
    -9-8(10(18)14(2)11(13)19)
    15(6-12-9)5-3-4-7(16)17/h
    6H,3-5H2,1-2H3,(H,16,17);
    KCQMWMWEALWVLJ-UHFFFAOYSA-N    		 O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C; CN1c
    2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C; CN1C(=
    O)N(C)c2ncn(CCCC(O)=O)c2C1=O    		 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
    28853 M1E
    ZINC000037375056    		 2 C7 H7 N3 S InChI=1S/C7H7N3S/c1-8-7-6
    -5(2-3-11-6)9-4-10-7/h2-4
    H,1H3,(H,8,9,10);
    AZPMALJVBUIZFS-UHFFFAOYSA-N    		 CNc1ncnc2ccsc12; CNc1c2c(ccs2)ncn1 ~{N}-methylthieno[3,2-d]pyrimidin-4-amine
    28854 M1F 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)6(16)8(18)11(23-3
    )25-10-4(2-14)24-12(9(19)
    7(10)17)26-27(20,21)22/h3
    -19H,1-2H2,(H2,20,21,22)/
    t3-,4-,5-,6+,7-,8-,9-,10-
    ,11-,12-/m1/s1;
    VRKQBSISJQUWFI-QUYVBRFLSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
    ; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(
    O)O)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H
    ]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O; OC[C@
    H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](
    O[C@@H]2CO)O[P](O)(O)=O)[C@H](O)[C@@H](O
    )[C@@H]1O; O=P(O)(OC2OC(C(OC1OC(CO)C(O)C
    (O)C1O)C(O)C2O)CO)O    		 alpha-maltose 1-phosphate
    28855 M1G
    ZINC000058650309    		 0 C13 H14 N5 O7 P InChI=1S/C13H14N5O7P/c19-
    7-4-9(25-8(7)5-24-26(21,2
    2)23)18-6-15-10-11(18)16-
    13-14-2-1-3-17(13)12(10)2
    0/h1-3,6-9,19H,4-5H2,(H2,
    21,22,23)/t7-,8+,9+/m0/s1;
    VHESJINRMVWRRK-DJLDLDEBSA-N    		 O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)CO
    P(=O)(O)O; c1nc2c(n1[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)O)O)N=C4N=CC=CN4C2=O; O[C@H
    ]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(
    =O)N4C=CC=NC4=Nc23; O[CH]1C[CH](O[CH]1CO
    [P](O)(O)=O)n2cnc3C(=O)N4C=CC=NC4=Nc23;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4N=C
    C=CN4C2=O    		 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE
    28856 M1H
    ZINC000221030809    		 1 C10 H14 N2 InChI=1S/C10H14N2/c1-11-9
    -6-7-12-10-5-3-2-4-8(9)10
    /h6-7H,2-5H2,1H3,(H,11,12
    );
    KZFXOHUERSGRGX-UHFFFAOYSA-N    		 CNc1ccnc2c1CCCC2; CNc1ccnc2CCCCc12 ~{N}-methyl-5,6,7,8-tetrahydroquinolin-4-amine
    28857 M1I
    CHEMBL5209881    		 1 C23 H31 N3 O2 InChI=1S/C23H31N3O2/c1-16
    -17(2)22(27)25(4)15-19(16
    )18-6-7-20(21(14-18)28-5)
    23(8-9-23)26-12-10-24(3)1
    1-13-26/h6-7,14-15H,8-13H
    2,1-5H3;
    ASRLBLHATMXGPC-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4
    CCN(CC4)C)C)C; COc1cc(ccc1C2(CC2)N3CCN(C
    )CC3)C4=CN(C)C(=O)C(=C4C)C    		 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one
    28858 M1J
    CHEMBL4453693    		 1 C18 H23 F2 N7 O2 InChI=1S/C18H23F2N7O2/c1-
    11-10-29-7-4-27(11)18-24-
    16(13-9-22-14(21)8-12(13)
    15(19)20)23-17(25-18)26-2
    -5-28-6-3-26/h8-9,11,15H,
    2-7,10H2,1H3,(H2,21,22)/t
    11-/m0/s1;
    SYKBZXMKAPICSO-NSHDSACASA-N    		 C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F
    )N4CCOCC4; C[C@H]1COCCN1c2nc(nc(n2)N3CCO
    CC3)c4cnc(cc4C(F)F)N; c1(c(cc(N)nc1)C(F)
    F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4; CC1COCC
    N1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N;
    C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)
    N4CCOCC4    		 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
    28859 M1K 4 C60 H102 O29 InChI=1S/C60H102O29/c1-23
    (9-13-35(57(4,5)79)88-55-
    50(89-54-49(78)43(72)38(6
    7)29(20-63)84-54)45(74)40
    (69)31(86-55)22-81-52-47(
    76)42(71)37(66)28(19-62)8
    3-52)24-15-16-58(6)32-12-
    10-25-26(60(32,8)33(64)17
    -59(24,58)7)11-14-34(56(2
    5,2)3)87-53-48(77)44(73)3
    9(68)30(85-53)21-80-51-46
    (75)41(70)36(65)27(18-61)
    82-51/h10,23-24,26-55,61-
    79H,9,11-22H2,1-8H3/t23-,
    24+,26+,27-,28-,29-,30+,3
    1+,32-,33+,34-,35+,36+,37
    +,38+,39+,40+,41-,42-,43-
    ,44-,45-,46+,47+,48+,49+,
    50+,51+,52+,53-,54-,55-,5
    8-,59+,60-/m0/s1;
    GHBNZZJYBXQAHG-SZMKRNPYSA-N    		 C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H
    ]([C@@H]([C@@H](O2)CO)O)O)O)O)O)O[C@H]3[
    C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)[C
    @H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5
    CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]
    ([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C
    @H]([C@@H]([C@@H](O9)CO)O)O)O)O)O)O)C)O)
    C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[C
    H](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O
    )[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3
    O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](
    CC[CH](O[CH]8O[CH](CO[CH]9O[CH](CO)[CH](
    O)[CH](O)[CH]9O)[CH](O)[CH](O)[CH]8O)C7(
    C)C)[C]6(C)[CH](O)C[C]45C; C[C@@H](CC[C@
    @H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[
    C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O
    )[C@H]1O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]
    (O)[C@H]3O)C(C)(C)O)[C@H]4CC[C@@]5(C)[C@
    @H]6CC=C7[C@@H](CC[C@H](O[C@@H]8O[C@H](C
    O[C@@H]9O[C@@H](CO)[C@@H](O)[C@H](O)[C@H
    ]9O)[C@@H](O)[C@H](O)[C@H]8O)C7(C)C)[C@]
    6(C)[C@H](O)C[C@]45C; CC(CCC(C(C)(C)O)OC
    1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)
    OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C
    5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C
    (C(C(O9)CO)O)O)O)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    28860 M1L
    ZINC000103549152    		 1 C24 H30 N4 O7 S InChI=1S/C24H30N4O7S/c1-2
    7(2)36(33,34)15-6-4-14(5-
    7-15)17-12-18-21(19-13-28
    (3)10-8-16(17)19)25-23(30
    )22(18)26-35-20(9-11-29)2
    4(31)32/h4-7,12,20,29,33-
    34H,8-11,13H2,1-3H3,(H,31
    ,32)(H,25,26,30)/t20-/m0/
    s1;
    PHWIDOUZQOKACD-FQEVSTJZSA-N    		 CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](
    CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O; CN1CC
    c2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc
    2c4ccc(cc4)[S](O)(O)N(C)C; CN1CCc2c(cc3c
    (c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)
    S(N(C)C)(O)O; O=C(O)C(O\N=C2/c1cc(c3c(c1
    NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CC
    O; CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)
    C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C    		 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYRROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDROXYBUTANOIC ACID;
    SPD 502;
    NS 1209
    28861 M1M
    ZINC000006259682    		 2 C3 H8 O4 S4 InChI=1S/C3H8O4S4/c1-10(4
    ,5)8-3-9-11(2,6)7/h3H2,1-
    2H3;
    SFSDVHMSSISWGL-UHFFFAOYSA-N    		 S(S(=O)(=O)C)CSS(=O)(=O)C; CS(=O)(=O)SCS
    S(=O)(=O)C; C[S](=O)(=O)SCS[S](C)(=O)=O    		 1,1-Methanediyl Bismethanethiosulfonate;
    S,S'-methylene dimethanesulfonothioate
    28862 M1N
    CHEMBL1234151
    DB04732
    ZINC000169748489    		 14 C23 H32 B N3 O5 InChI=1S/C23H32BN3O5/c1-1
    6(2)14-21(24(30)31)26-22(
    28)20(25-23(29)27-10-12-3
    2-13-11-27)15-18-8-5-7-17
    -6-3-4-9-19(17)18/h3-9,16
    ,20-21,30-31H,10-15H2,1-2
    H3,(H,25,29)(H,26,28)/t20
    -,21+/m1/s1;
    MQMHIOPMTAJOHV-RTWAWAEBSA-N    		 CC(C)C[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC
    (=O)N3CCOCC3)B(O)O; B(C(CC(C)C)NC(=O)C(C
    c1cccc2c1cccc2)NC(=O)N3CCOCC3)(O)O; B([C
    @H](CC(C)C)NC(=O)[C@@H](Cc1cccc2c1cccc2)
    NC(=O)N3CCOCC3)(O)O; CC(C)C[C@H](NC(=O)[
    C@@H](Cc1cccc2ccccc12)NC(=O)N3CCOCC3)B(O
    )O; O=C(NC(C(=O)NC(B(O)O)CC(C)C)Cc2c1ccc
    cc1ccc2)N3CCOCC3    		 (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID;
    N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID
    28863 M1O
    CHEMBL5180914    		 4 C21 H21 Cl F N3 O5 InChI=1S/C21H21ClFN3O5/c1
    -27-19-11-16-13-8-20(19)3
    1-7-5-29-3-2-28-4-6-30-18
    -10-15(23)14(22)9-17(18)2
    6-21(13)25-12-24-16/h8-12
    H,2-7H2,1H3,(H,24,25,26);
    HPMIGMHXZFMMPF-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2)
    Cl)F; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCC
    OCCOc2cc1F; COc1cc2ncnc3Nc4cc(Cl)c(F)cc4
    OCCOCCOCCOc1cc23    		 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
    28864 M1P
    CHEMBL291890
    DB17678
    ZINC000004095569    		 15 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6-
    /m1/s1;
    HXXFSFRBOHSIMQ-RWOPYEJCSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@
    H](O)[C@@H](O)[C@@H]1O; O=P(OC1OC(C(O)C(
    O)C1O)CO)(O)O; C([C@@H]1[C@H]([C@@H]([C@
    @H]([C@H](O1)OP(=O)(O)O)O)O)O)O; C(C1C(C
    (C(C(O1)OP(=O)(O)O)O)O)O)O    		 1-O-phosphono-alpha-D-mannopyranose;
    ALPHA-D-MANNOSE 1-PHOSPHATE;
    1-O-phosphono-alpha-D-mannose;
    1-O-phosphono-D-mannose;
    1-O-phosphono-mannose
    28865 M1Q 2 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-7-
    5-3-1-2-4-6(5)9-8(12)10-7
    /h5H,1-4H2,(H,10,11,12)/t
    5-/m0/s1;
    SGSOSBGVUZKQTR-YFKPBYRVSA-N    		 O=C1NC(=O)[C@H]2CCCCC2=N1; O=C1NC(=O)[CH
    ]2CCCCC2=N1; C1CCC2=NC(=O)NC(=O)C2C1    		 5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione
    28866 M1R 2 C30 H38 N6 O2 InChI=1S/C30H38N6O2/c1-3-
    28(37)34-16-18-35(19-17-3
    4)29-25-13-15-36(27-12-6-
    9-22-8-4-5-11-24(22)27)20
    -26(25)31-30(32-29)38-21-
    23-10-7-14-33(23)2/h4-6,8
    -9,11-12,23H,3,7,10,13-21
    H2,1-2H3/t23-/m0/s1;
    PCPBPWDPZNCVFV-QHCPKHFHSA-N    		 CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4C
    N(CCc24)c5cccc6ccccc56; c5(N2Cc3nc(nc(N1
    CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6
    c5cccc6; CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC
    C4CCCN4C)CN(CC3)c5cccc6c5cccc6; CCC(=O)N
    1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(
    CC3)c5cccc6c5cccc6; CCC(=O)N1CCN(CC1)c2n
    c(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccc
    cc56    		 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
    28867 M1S
    DB08153
    ZINC000016052190    		 1 C18 H21 Cl O5 InChI=1S/C18H21ClO5/c19-1
    7-13-10-12(20)8-6-4-2-1-3
    -5-7-9-24-18(23)16(13)14(
    21)11-15(17)22/h3,5,11,21
    -22H,1-2,4,6-10H2/b5-3+;
    VZTAZMSAAIUZJV-HWKANZROSA-N    		 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O
    )O; c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2
    =O)O; Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2
    c1Cl; O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)
    c2Cl; Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)C
    c2c1Cl    		 (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
    28868 M1T
    ZINC000058650404    		 1 C7 H14 O4 InChI=1S/C7H14O4/c1-11-5-
    6(8)3-2-4-7(9)10/h7,9-10H
    ,2-5H2,1H3;
    SIDFLZMSYWLVLY-UHFFFAOYSA-N    		 COCC(=O)CCCC(O)O; O=C(CCCC(O)O)COC 6,6-dihydroxy-1-methoxyhexan-2-one
    28869 M1U 4 C10 H17 Cl O InChI=1S/C10H17ClO/c1-7(2
    )8-4-5-10(3,12)9(11)6-8/h
    8-9,12H,1,4-6H2,2-3H3/t8-
    ,9+,10+/m1/s1;
    DOPWCACTFDDQSY-UTLUCORTSA-N    		 CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](Cl)C1; C
    C(=C)C1CCC(C(C1)Cl)(C)O; CC(=C)[CH]1CC[C
    ](C)(O)[CH](Cl)C1; CC(=C)[C@@H]1CC[C@]([
    C@H](C1)Cl)(C)O    		 (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
    28870 M1V
    ZINC000086036419    		 17 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h13-15,35H,7-12H2,1-6H
    3,(H,36,43)(H,37,42)(H,38
    ,39)(H,40,41)/b26-13-,27-
    14-,28-15-;
    CXQHEXWJGZEPFP-BBROENKCSA-N    		 CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=
    C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C
    )CCC(=O)O)/NC1=O)C; CCC1=C(C)\C(NC1=O)=C
    \C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)
    c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O; CCC1=C(
    C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)
    N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O
    )C; CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C
    =C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C
    )CCC(O)=O    		 mesobiliverdin IX(alpha)
    28871 M1W
    CHEMBL3425952
    ZINC000012391841    		 4 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c1-21
    -9-3-7-17-14(20)15-18-13(
    19-22-15)11-4-2-5-12-10(1
    1)6-8-16-12/h2,4-6,8,16H,
    3,7,9H2,1H3,(H,17,20);
    BPSPJIVDNLKGAJ-UHFFFAOYSA-N    		 COCCCNC(=O)c1nc(no1)c2cccc3c2cc[nH]3; CO
    CCCNC(=O)c1onc(n1)c2cccc3[nH]ccc23; O=C(
    c1nc(no1)c3c2ccnc2ccc3)NCCCOC    		 3-(1H-indol-4-yl)-N-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide
    28872 M1X 4 C32 H37 Cl F N7 O2 InChI=1S/C32H37ClFN7O2/c1
    -21(34)31(42)41-17-16-40(
    18-23(41)11-13-35)30-25-1
    2-15-39(28-10-4-7-22-6-3-
    9-26(33)29(22)28)19-27(25
    )36-32(37-30)43-20-24-8-5
    -14-38(24)2/h3-4,6-7,9-10
    ,21,23-24H,5,8,11-12,14-2
    0H2,1-2H3/t21-,23-,24-/m0
    /s1;
    BQFJNAAUAQEWHZ-XWGVYQGASA-N    		 CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CC
    CN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F; C[C@@H
    ](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC
    [C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)
    F; C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC
    [CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c
    56; n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN
    (Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl;
    C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC
    [C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl
    )c56    		 {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
    28873 M1Y 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    2-2-4(9(15)11-10(12)16)8-
    7(14)6(13)5(21-8)3-20-22(
    17,18)19/h2,5-8,13-14H,3H
    2,1H3,(H,11,15,16)(H2,17,
    18,19)/t5-,6+,7-,8+/m1/s1;
    VORAOZTXNOXTGQ-CWKFCGSDSA-N    		 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@H]
    (O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1=O
    )C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)
    NC1=O; CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=
    O)(O)O)O1)=C2; CN1C=C(C(=O)NC1=O)[C@H]2[
    C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O    		 (1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
    28874 M1Z 1 C8 H11 N3 O2 InChI=1S/C8H11N3O2/c12-7-
    5-6(9-8(13)10-7)11-3-1-2-
    4-11/h1-5H2,(H,10,12,13);
    VVOJYMDKNPHWLV-UHFFFAOYSA-N    		 C1CCN(C1)C2=NC(=O)NC(=O)C2; O=C1CC(=NC(=
    O)N1)N2CCCC2    		 6-pyrrolidin-1-yl-5~{H}-pyrimidine-2,4-dione
    28875 M21
    ZINC000014722276    		 1 C14 H26 O InChI=1S/C14H26O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15/h2-5,15H,6-14H2,1H3/b
    3-2-,5-4+;
    SDYZTPJTAFFSCK-AWYLAFAOSA-N    		 CC=CC=CCCCCCCCCCO; OCCCCCCCCC\C=C\C=C/C;
    C\C=C/C=C/CCCCCCCCCO    		 (10E,12Z)-tetradeca-10,12-dien-1-ol
    28876 M22
    CHEMBL402823
    DB08154
    ZINC000029044989    		 1 C21 H13 Cl2 N3 O2 InChI=1S/C21H13Cl2N3O2/c2
    2-14-7-13(11-24)8-16(9-14
    )28-21-10-15(5-6-18(21)23
    )27-12-20-17-3-1-2-4-19(1
    7)25-26-20/h1-10H,12H2,(H
    ,25,26);
    WHCLIFOVZDANCU-UHFFFAOYSA-N    		 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)c
    c(Cl)c4; c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c
    3)Oc4cc(cc(c4)Cl)C#N)Cl; Clc1cc(Oc2cc(OC
    c3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N    		 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
    28877 M23
    CHEMBL1818124
    ZINC000072142444    		 1 C17 H17 Br N4 O InChI=1S/C17H17BrN4O/c1-3
    -23-15-5-4-10(18)7-12(15)
    11-8-14-13(6-9(11)2)16(19
    )22-17(20)21-14/h4-8H,3H2
    ,1-2H3,(H4,19,20,21,22);
    YCEDXTDKSNASDG-UHFFFAOYSA-N    		 CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C; Br
    c3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3;
    CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br    		 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
    28878 M24
    ZINC000038142076    		 1 C25 H21 F N7 O9 P InChI=1S/C25H21FN7O9P/c26
    -15-7-2-1-6-14(15)23-31-2
    1(32-41-23)12-4-3-5-13(8-
    12)25(36)42-43(37,38)39-9
    -16-18(34)19(35)24(40-16)
    33-11-30-17-20(27)28-10-2
    9-22(17)33/h1-8,10-11,16,
    18-19,24,34-35H,9H2,(H,37
    ,38)(H2,27,28,29)/t16-,18
    -,19-,24-/m1/s1;
    XGTSAMZIYGBAIU-VEBYGKHWSA-N    		 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)OP(=O
    )(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)F; O
    =P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC
    (=O)c4cccc(c4)c5nc(on5)c6ccccc6F; c1ccc(
    c(c1)c2nc(no2)c3cccc(c3)C(=O)O[P@](=O)(O
    )OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5
    ncnc6N)O)O)F; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6
    ccccc6F)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[
    C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(c4
    )c5noc(n5)c6ccccc6F)[C@@H](O)[C@H]3O    		 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
    28879 M25
    DB08155
    ZINC000000188952    		 8 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c1-8
    (13)12-7-6-9-2-4-10(5-3-9
    )16(11,14)15/h2-5H,6-7H2,
    1H3,(H,12,13)(H2,11,14,15
    );
    IIMGUEXQORZTID-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CCNC(=O)C)N; CC(=O)NCC
    c1ccc(cc1)[S](N)(=O)=O; CC(=O)NCCc1ccc(c
    c1)S(=O)(=O)N    		 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
    28880 M26 1 C19 H18 Br F N2 O3 InChI=1S/C19H18BrFN2O3/c1
    -26-10-17(11-3-2-4-12(20)
    7-11)22-18(24)9-15-14-8-1
    3(21)5-6-16(14)23-19(15)2
    5/h2-8,15,17H,9-10H2,1H3,
    (H,22,24)(H,23,25)/t15-,1
    7-/m0/s1;
    HRBNXNLHEPAYDR-RDJZCZTQSA-N    		 COC[CH](NC(=O)C[CH]1C(=O)Nc2ccc(F)cc12)c
    3cccc(Br)c3; Brc1cccc(c1)C(COC)NC(=O)CC1
    c2cc(F)ccc2NC1=O; COCC(c1cccc(c1)Br)NC(=
    O)CC2c3cc(ccc3NC2=O)F; COC[C@H](NC(=O)C[
    C@@H]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3; C
    OC[C@@H](c1cccc(c1)Br)NC(=O)C[C@H]2c3cc(
    ccc3NC2=O)F    		 N-[(1R)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3S)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide
    28881 M27 6 Mo2 O10 InChI=1S/2Mo.10O/q;;;;8*-
    1;
    OMHJAEGSJTZMPB-UHFFFAOYSA-N    		 [O-][Mo]1(O[Mo](O1)([O-])([O-])([O-])[O-
    ])([O-])([O-])[O-]; [O-][Mo]1([O-])([O-]
    )([O-])O[Mo]([O-])([O-])([O-])([O-])O1    		 bis(mu2-oxo)-octaoxo-dimolybdenum (VI);
    dimolybdate [Mo(VI)2O10]8-
    28882 M28
    CHEMBL451332
    DB08156
    ZINC000004362893    		 4 C9 H11 N O4 S InChI=1S/C9H11NO4S/c10-15
    (13,14)8-4-1-7(2-5-8)3-6-
    9(11)12/h1-2,4-5H,3,6H2,(
    H,11,12)(H2,10,13,14);
    JUEONDBIBADVGD-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CCC(O)=O)cc1; c1cc(ccc
    1CCC(=O)O)S(=O)(=O)N; O=S(=O)(c1ccc(cc1)
    CCC(=O)O)N    		 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID;
    P-CARBOXYETHYLBENZENESULFONAMIDE
    28883 M29
    DB08157    		 4 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-2-
    16-11(13)8-5-9-3-6-10(7-4
    -9)17(12,14)15/h3-4,6-7H,
    2,5,8H2,1H3,(H2,12,14,15);
    OJBJALUJMRMNIR-UHFFFAOYSA-N    		 CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N; CCOC(=O)
    CCc1ccc(cc1)[S](N)(=O)=O; O=S(=O)(c1ccc(
    cc1)CCC(=O)OCC)N    		 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE;
    4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
    28884 M2A
    ZINC000106591093    		 1 C18 H22 N6 O11 P2 InChI=1S/C18H22N6O11P2/c1
    -20-10-5-3-2-4-9(10)18(26
    )34-14-13(25)11(6-32-37(3
    0,31)35-36(27,28)29)33-17
    (14)24-8-23-12-15(19)21-7
    -22-16(12)24/h2-5,7-8,11,
    13-14,17,20,25H,6H2,1H3,(
    H,30,31)(H2,19,21,22)(H2,
    27,28,29)/t11-,13+,14+,17
    +/m0/s1;
    FYQOZQIQCITNBC-ZCTGUTNYSA-N    		 CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[
    P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)n
    cnc34; CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@
    @H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(=
    O)(O)O)O; CNc1ccccc1C(=O)OC2C(C(OC2n3cnc
    4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O; CNc1cc
    ccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O
    [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34    		 [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
    28885 M2B
    CHEMBL4544218
    ZINC000000127913    		 2 C10 H10 N4 O InChI=1S/C10H10N4O/c11-9-
    8(10(12)15)6-13-14(9)7-4-
    2-1-3-5-7/h1-6H,11H2,(H2,
    12,15);
    UBKSUPKIDNXMMC-UHFFFAOYSA-N    		 NC(=O)c1cnn(c2ccccc2)c1N; c1ccc(cc1)n2c(
    c(cn2)C(=O)N)N    		 5-Amino-1-Phenylpyrazole-4-Carboxamide
    28886 M2C
    DB01882
    ZINC000005929297    		 1 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-1
    5-7-5-8(11)10(13,14)9-4-2
    -3-6-12-9/h2-4,6,8,13-14H
    ,5,7,11H2,1H3/t8-/m0/s1;
    JPZQHIBHGCCNKS-QMMMGPOBSA-N    		 CSCC[C@@H](C(c1ccccn1)(O)O)N; CSCC[C@H](
    N)C(O)(O)c1ccccn1; CSCCC(C(c1ccccn1)(O)O
    )N; OC(O)(c1ncccc1)C(N)CCSC; CSCC[CH](N)
    C(O)(O)c1ccccn1    		 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL
    28887 M2D 0 C26 H37 N3 O7 InChI=1S/C26H37N3O7/c1-15
    (2)24-17(4)8-9-22(32)27-1
    0-6-7-16(3)11-19(30)12-20
    (31)13-23-29-21(14-35-23)
    25(33)28-18(5)26(34)36-24
    /h6-9,11,14-15,17-20,24,3
    0-31H,10,12-13H2,1-5H3,(H
    ,27,32)(H,28,33)/b7-6-,9-
    8+,16-11+/t17-,18-,19-,20
    +,24-/m1/s1;
    SAQNYTQFLPVTNJ-YHZICBGDSA-N    		 CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH]
    (O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2;
    CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O
    )NC(C(=O)OC1C(C)C)C)O)O)C; C[C@@H]1/C=C/
    C(=O)NC/C=C\C(=C\[C@H](C[C@@H](Cc2nc(co2
    )C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)\
    C; CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc
    (C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/
    C=C/[C@H]1C)n2    		 Madumycin II
    28888 M2E 1 C12 H14 Cl N O2 InChI=1S/C12H14ClNO2/c13-
    10-5-3-9(4-6-10)12(16)14-
    7-1-2-11(15)8-14/h3-6,11,
    15H,1-2,7-8H2/t11-/m0/s1;
    ADLNHOSFBJIEBO-NSHDSACASA-N    		 O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2; c1cc(cc
    c1C(=O)N2CCC[C@@H](C2)O)Cl; O[C@H]1CCCN(
    C1)C(=O)c2ccc(Cl)cc2; c1cc(ccc1C(=O)N2CC
    CC(C2)O)Cl    		 (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
    28889 M2F
    DB08158    		 2 C12 H13 F N2 O9 InChI=1S/C12H13FN2O9/c13-
    9-11(18)10(17)8(4-16)24-1
    2(9)23-7-2-1-5(14(19)20)3
    -6(7)15(21)22/h1-3,8-12,1
    6-18H,4H2/t8-,9+,10-,11-,
    12-/m1/s1;
    UFSBFVZQJZMIOU-IYKVGLELSA-N    		 [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c
    ([N+]([O-])=O)c2; c1cc(c(cc1[N+](=O)[O-]
    )[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F; c1
    cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]
    2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F; O
    C[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+](
    [O-])=O)[CH](F)[CH](O)[CH]1O; OC[C@H]1O[
    C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=
    O)[C@@H](F)[C@@H](O)[C@@H]1O    		 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-mannoside
    28890 M2G 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c1-1
    6(2)12-14-9-6(10(20)15-12
    )13-4-17(9)11-8(19)7(18)5
    (25-11)3-24-26(21,22)23/h
    4-5,7-8,11,18-19H,3H2,1-2
    H3,(H,14,15,20)(H2,21,22,
    23)/t5-,7-,8-,11-/m1/s1;
    IWJFVRMOIKWYNZ-IOSLPCCCSA-N    		 O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3O)CO
    P(=O)(O)O; CN(C)C1=Nc2c(ncn2C3C(C(C(O3)C
    OP(=O)(O)O)O)O)C(=O)N1; CN(C)C1=Nc2c(ncn
    2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2C(=O)N1)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN(C)C1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(O)=O)[CH](O)[CH]3O    		 N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
    28891 M2H
    ZINC000014982747    		 1 C7 H8 N2 InChI=1S/C7H8N2/c1-5-3-6(
    2)9-7(5)4-8/h3,9H,1-2H3;
    CTILJTUXIQXEOW-UHFFFAOYSA-N    		 Cc1[nH]c(C#N)c(C)c1; Cc1cc([nH]c1C#N)C 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
    28892 M2I 1 C17 H12 F3 N5 O InChI=1S/C17H12F3N5O/c18-
    17(19,20)11-5-3-4-10(8-11
    )16(26)25-9-13(15-21-23-2
    4-22-15)12-6-1-2-7-14(12)
    25/h1-8,13H,9H2,(H,21,22,
    23,24)/t13-/m1/s1;
    ANOXZICGUBIZRA-CYBMUJFWSA-N    		 FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]n
    nn3)c4ccccc24; FC(F)(F)c1cccc(c1)C(=O)N1
    CC(c2nnn[NH]2)c2ccccc12; c1ccc2c(c1)C(CN
    2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4; FC(
    F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c
    4ccccc24; c1ccc2c(c1)[C@@H](CN2C(=O)c3cc
    cc(c3)C(F)(F)F)c4[nH]nnn4    		 [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
    28893 M2K
    CHEMBL338405
    ZINC000006529827    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-8(
    12)7-5-3-1-2-4-6(5)9-10-7
    /h1-4H2,(H,9,10)(H,11,12);
    LWXNHFZBFJMHGU-UHFFFAOYSA-N    		 OC(=O)c1[nH]nc2CCCCc12; C1CCc2c(c([nH]n2
    )C(=O)O)C1    		 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid
    28894 M2L 2 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-9(
    2)3-4-12-5-6(8)7(10)11/h6
    H,3-5,8H2,1-2H3,(H,10,11)
    /t6-/m0/s1;
    XLXDHBGRMHYTIO-LURJTMIESA-N    		 CN(C)CCSCC(C(=O)O)N; CN(C)CCSC[C@H](N)C(
    O)=O; O=C(O)C(N)CSCCN(C)C; CN(C)CCSC[C@@
    H](C(=O)O)N; CN(C)CCSC[CH](N)C(O)=O    		 (2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid
    28895 M2M
    CHEMBL1234162
    DB02935
    ZINC000001689760    		 0 C6 H14 O3 InChI=1S/C6H14O3/c1-7-3-5
    -9-6-4-8-2/h3-6H2,1-2H3;
    SBZXBUIDTXKZTM-UHFFFAOYSA-N    		 COCCOCCOC; O(C)CCOCCOC 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
    28896 M2N
    CHEMBL3318820
    ZINC000196693451    		 4 C18 H15 N5 InChI=1S/C18H15N5/c19-16-
    14-13(11-7-3-1-4-8-11)15(
    12-9-5-2-6-10-12)21-17(14
    )23-18(20)22-16/h1-10H,(H
    5,19,20,21,22,23);
    ALHDUYCWXQUVGC-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N
    ; Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)
    n1; n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4)
    N    		 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    28897 M2O 2 C19 H27 N2 O3 InChI=1S/C19H26N2O3/c1-12
    -8-15(13(2)21(5)19(12)22)
    14-9-17(23-6)16(11-20(3)4
    )18(10-14)24-7/h8-10H,11H
    2,1-7H3/p+1;
    GQTWFQWDINXZPP-UHFFFAOYSA-O    		 CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH
    +](C)C)OC; COc1cc(cc(OC)c1C[NH+](C)C)C2=
    C(C)N(C)C(=O)C(=C2)C    		 [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
    28898 M2P
    CHEMBL258208
    DB04733
    ZINC000012504484    		 20 C6 H16 O12 P2 InChI=1S/C6H16O12P2/c7-3(
    1-17-19(11,12)13)5(9)6(10
    )4(8)2-18-20(14,15)16/h3-
    10H,1-2H2,(H2,11,12,13)(H
    2,14,15,16)/t3-,4-,5-,6-/
    m1/s1;
    WOYYTQHMNDWRCW-KVTDHHQDSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C
    @H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(O
    )O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC(O)C(
    O)C(O)C(O)COP(=O)(O)O; C([C@H]([C@H]([C@
    @H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)
    O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O    		 D-MANNITOL-1,6-DIPHOSPHATE;
    1,6-DI-O-PHOSPHONO-D-MANNITOL
    28899 M2Q 2 C48 H82 O19 InChI=1S/C48H82O19/c1-21(
    9-13-31(45(4,5)61)67-43-4
    0(60)37(57)34(54)27(65-43
    )20-62-41-38(58)35(55)32(
    52)25(18-49)63-41)22-15-1
    6-46(6)28-12-10-23-24(48(
    28,8)29(51)17-47(22,46)7)
    11-14-30(44(23,2)3)66-42-
    39(59)36(56)33(53)26(19-5
    0)64-42/h10,21-22,24-43,4
    9-61H,9,11-20H2,1-8H3/t21
    -,22-,24+,25-,26-,27+,28-
    ,29-,30-,31+,32+,33+,34+,
    35-,36-,37-,38+,39+,40+,4
    1+,42-,43-,46-,47+,48-/m0
    /s1;
    KYVIPFHNYCKOMQ-YDYRNPCOSA-N    		 CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(
    C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC
    =C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C
    )O)C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2
    O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ](O)[CH]1O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5C
    C=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[C
    H](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C
    ; C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@
    H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[
    C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]3
    CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[
    C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]7
    O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C; C[C@
    @H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]
    ([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C
    @@H]([C@@H](O2)CO)O)O)O)O)O)O)[C@@H]3CC[
    C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4CC=C6[
    C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]
    ([C@@H]([C@@H](O7)CO)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    28900 M2R 1 C44 H81 N O8 P InChI=1S/C44H80NO8P/c1-6-
    8-10-12-14-16-18-20-21-22
    -23-25-27-29-31-33-35-37-
    44(47)53-42(41-52-54(48,4
    9)51-39-38-45(3,4)5)40-50
    -43(46)36-34-32-30-28-26-
    24-19-17-15-13-11-9-7-2/h
    14,16,20-21,23,25,29,31,4
    2H,6-13,15,17-19,22,24,26
    -28,30,32-41H2,1-5H3/p+1/
    b16-14-,21-20-,25-23-,31-
    29-/t42-/m1/s1;
    IIZPXYDJLKNOIY-JXPKJXOSSA-O    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    C[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C
    /C=C\CCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP(
    =O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=
    CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](C
    O[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC
    =CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[
    C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
    C\C=C/C\C=C/C/C=C\C\C=C/CCCCC; C[N+](C)(
    C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)
    OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC    		 [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
    28901 M2S
    ZINC000142824303    		 0 C7 H15 N O3 S InChI=1S/C7H15NO3S/c1-7(2
    ,4-12(3)11)5(8)6(9)10/h5H
    ,4,8H2,1-3H3,(H,9,10)/t5-
    ,12-/m1/s1;
    MOBZVMLNWJMVLB-DAZVOFDJSA-N    		 CC(C)(CS(=O)C)C(C(=O)O)N; C[S@@](=O)CC(C
    )(C)[C@H](N)C(O)=O; CC(C)(C[S@](=O)C)[C@
    @H](C(=O)O)N; C[S](=O)CC(C)(C)[CH](N)C(O
    )=O; O=S(C)CC(C)(C)C(N)C(=O)O    		 3-{[(R)-methylsulfinyl]methyl}-L-valine;
    3,3-dimethyl-methionine sulfoxide
    28902 M2T 7 C12 H19 N5 O3 S InChI=1S/C12H19N5O3S/c1-2
    1(2)3-6-8(18)9(19)12(20-6
    )17-5-16-7-10(13)14-4-15-
    11(7)17/h4-6,8-9,12,18-19
    ,21H,3H2,1-2H3,(H2,13,14,
    15)/t6-,8-,9-,12-/m1/s1;
    QTJGMLRCRBTBIN-WOUKDFQISA-N    		 C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; CS(C)C[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)O; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS(C)C)N; C[SH](C)C
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O    		 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
    28903 M2U 2 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-9
    -11(17(15,16)12-2)8-13-14
    (9)10-6-4-3-5-7-10/h3-8,1
    2H,1-2H3;
    GGFXNMABROEKLJ-UHFFFAOYSA-N    		 Cc1c(cnn1c2ccccc2)S(=O)(=O)NC; CN[S](=O)
    (=O)c1cnn(c1C)c2ccccc2    		 ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
    28904 M2V
    CHEMBL4467922    		 1 C21 H19 Cl N3 O3 P S InChI=1S/C21H19ClN3O3PS/c
    1-13-7-8-15(10-17(13)22)1
    8-11-16-20(23-12-24-21(16
    )30-18)25-19(29(26,27)28)
    9-14-5-3-2-4-6-14/h2-8,10
    -12,19H,9H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m1/
    s1;
    FHHLLOYGUMAOOP-LJQANCHMSA-N    		 Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4
    )[P](O)(O)=O)c3c2; Cc1ccc(cc1Cl)c2cc3c(n
    cnc3s2)NC(Cc4ccccc4)P(=O)(O)O; Cc1ccc(cc
    1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=
    O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4
    ccccc4)[P](O)(O)=O)c3c2; c3(c2c(sc(c1cc(
    Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc
    4    		 [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    28905 M2W
    ZINC000034114096    		 1 C14 H25 N3 O7 S InChI=1S/C14H25N3O7S/c1-7
    (24-2)11(14(22)23)17-12(1
    9)9(6-25)16-10(18)5-3-4-8
    (15)13(20)21/h7-9,11,25H,
    3-6,15H2,1-2H3,(H,16,18)(
    H,17,19)(H,20,21)(H,22,23
    )/t7-,8-,9-,11+/m0/s1;
    LVCFAJQOVSJZGP-FTYOSLGDSA-N    		 CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH
    ](N)C(O)=O)C(O)=O; CC(C(C(=O)O)NC(=O)C(C
    S)NC(=O)CCCC(C(=O)O)N)OC; C[C@@H]([C@H](
    C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(
    =O)O)N)OC; O=C(NC(C(=O)O)C(OC)C)C(NC(=O)
    CCCC(C(=O)O)N)CS; CO[C@@H](C)[C@@H](NC(=
    O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=
    O    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE
    28906 M2X 1 C15 H16 Br N3 O2 InChI=1S/C15H16BrN3O2/c1-
    9-5-6-18-8-12(9)19-15(20)
    14(17)11-7-10(16)3-4-13(1
    1)21-2/h3-8,14H,17H2,1-2H
    3,(H,19,20)/t14-/m1/s1;
    YBRJTZIFZNLYKE-CQSZACIVSA-N    		 COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C;
    Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N; O=C(N
    c1cnccc1C)C(N)c1cc(Br)ccc1OC; COc1ccc(Br
    )cc1[CH](N)C(=O)Nc2cnccc2C; Cc1ccncc1NC(
    =O)[C@@H](c2cc(ccc2OC)Br)N    		 (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
    28907 M2Y
    CHEMBL4448870    		 2 C21 H19 Cl N3 O3 P S InChI=1S/C21H19ClN3O3PS/c
    1-13-7-8-15(10-17(13)22)1
    8-11-16-20(23-12-24-21(16
    )30-18)25-19(29(26,27)28)
    9-14-5-3-2-4-6-14/h2-8,10
    -12,19H,9H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m0/
    s1;
    FHHLLOYGUMAOOP-IBGZPJMESA-N    		 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4
    )P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H
    ](Cc4ccccc4)[P](O)(O)=O)c3c2; Cc1ccc(cc1
    Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)
    (O)O; c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC
    (Cc4ccccc4)P(O)(O)=O; Cc1ccc(cc1Cl)c2sc3
    ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2    		 [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    28908 M2Z
    CHEMBL4517408    		 4 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-17
    -21(18-5-7-20(8-6-18)28-1
    1-9-26-10-12-28)15-27-16-
    22(17)19-13-23(29-2)25(31
    -4)24(14-19)30-3/h5-8,13-
    16,26H,9-12H2,1-4H3;
    RKBYYWVZFBATHQ-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N
    4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)
    c3ccc(cc3)N4CCNCC4    		 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
    28909 M30
    ZINC000001734295    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c10-8(1
    1)6-9-7-4-2-1-3-5-7/h7,9H
    ,1-6H2,(H,10,11);
    OQMYZVWIXPPDDE-UHFFFAOYSA-N    		 C1CCC(CC1)NCC(=O)O; O=C(O)CNC1CCCCC1; OC
    (=O)CNC1CCCCC1    		 N-cyclohexylglycine;
    (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
    28910 M31
    CHEMBL2152426
    ZINC000095573097    		 1 C22 H27 Cl N4 O4 S InChI=1S/C22H27ClN4O4S/c2
    3-19-9-8-17(12-24)18(11-1
    9)13-25-22(29)20-7-4-10-2
    7(20)21(28)14-26-32(30,31
    )15-16-5-2-1-3-6-16/h1-3,
    5-6,8-9,11,20,26H,4,7,10,
    12-15,24H2,(H,25,29)/t20-
    /m0/s1;
    LCIBXVIGRUMDEF-FQEVSTJZSA-N    		 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN
    [S](=O)(=O)Cc3ccccc3; c1ccc(cc1)CS(=O)(=
    O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)C
    l; c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=
    O)NCc3cc(ccc3CN)Cl; NCc1ccc(Cl)cc1CNC(=O
    )[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3;
    O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O
    )Cc2ccccc2)CCC3    		 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28911 M32
    CHEMBL2152427
    ZINC000095579950    		 1 C23 H29 Cl N4 O4 S InChI=1S/C23H29ClN4O4S/c1
    -16(27-33(31,32)15-17-6-3
    -2-4-7-17)23(30)28-11-5-8
    -21(28)22(29)26-14-19-12-
    20(24)10-9-18(19)13-25/h2
    -4,6-7,9-10,12,16,21,27H,
    5,8,11,13-15,25H2,1H3,(H,
    26,29)/t16-,21+/m1/s1;
    MAUGNQAVJWFOOZ-IERDGZPVSA-N    		 C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC
    [C@H]2C(=O)NCc3cc(Cl)ccc3CN; O=C(NCc1cc(
    Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2
    )C)CCC3; CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2
    CN)Cl)NS(=O)(=O)Cc3ccccc3; C[C@H](C(=O)N
    1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=
    O)Cc3ccccc3; C[CH](N[S](=O)(=O)Cc1ccccc1
    )C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN    		 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28912 M33
    ZINC000016052405    		 2 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c1-
    26(19,20)25-27(21,22)23-2
    -5-7(17)8(18)11(24-5)16-4
    -15-6-9(12)13-3-14-10(6)1
    6/h3-5,7-8,11,17-18H,2H2,
    1H3,(H,19,20)(H,21,22)(H2
    ,12,13,14)/t5-,7-,8-,11-/
    m1/s1;
    IPSMXNMCXMRRGZ-IOSLPCCCSA-N    		 O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)
    C(O)C3O)C; CP(=O)(O)OP(=O)(O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)O; C[P@@](O)(=O)O[P@]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; C[P@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)O; C[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine
    28913 M34
    CHEMBL2152429
    ZINC000095580483    		 1 C26 H35 Cl N4 O4 S InChI=1S/C26H35ClN4O4S/c1
    -18(2)13-23(30-36(34,35)1
    7-19-7-4-3-5-8-19)26(33)3
    1-12-6-9-24(31)25(32)29-1
    6-21-14-22(27)11-10-20(21
    )15-28/h3-5,7-8,10-11,14,
    18,23-24,30H,6,9,12-13,15
    -17,28H2,1-2H3,(H,29,32)/
    t23-,24+/m1/s1;
    ZOCNINZHZQAUIH-RPWUZVMVSA-N    		 CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)C
    l)NS(=O)(=O)Cc3ccccc3; CC(C)C[CH](N[S](=
    O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    cc(Cl)ccc3CN; CC(C)C[C@H](C(=O)N1CCC[C@H
    ]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccc
    cc3; CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)
    C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; O
    =C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O
    )Cc2ccccc2)CC(C)C)CCC3    		 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28914 M35
    CHEMBL176140
    ZINC000001490578    		 2 C25 H20 F4 N4 O3 S InChI=1S/C25H20F4N4O3S/c1
    -37(35,36)22-8-3-2-7-18(2
    2)16-9-10-20(19(26)12-16)
    31-24(34)21-13-23(25(27,2
    8)29)32-33(21)17-6-4-5-15
    (11-17)14-30/h2-13H,14,30
    H2,1H3,(H,31,34);
    ZLUOAFAJSUPHOG-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3
    c4cccc(CN)c4)C(F)(F)F)c(F)c2; CS(=O)(=O)
    c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc
    c(c4)CN)C(F)(F)F; O=S(=O)(c1ccccc1c2ccc(
    c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F
    )F)C    		 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
    28915 M36
    CHEMBL4471352    		 2 C31 H36 O8 InChI=1S/C31H36O8/c1-18(2
    )11-12-20-26-22(17-24(30(
    20)36-5)37-15-9-7-6-8-10-
    25(32)33)38-23-16-21-19(1
    3-14-31(3,4)39-21)28(34)2
    7(23)29(26)35/h11,13-14,1
    6-17,34H,6-10,12,15H2,1-5
    H3,(H,32,33);
    QHLZYKWHQKCZMD-UHFFFAOYSA-N    		 COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)
    Oc4cc3Oc2cc1OCCCCCCC(O)=O; CC(=CCc1c2c(c
    c(c1OC)OCCCCCCC(=O)O)Oc3cc4c(c(c3C2=O)O)
    C=CC(O4)(C)C)C    		 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid
    28916 M37
    CHEMBL151939    		 1 C24 H19 F4 N5 O3 S InChI=1S/C24H19F4N5O3S/c2
    5-17-11-14(16-6-2-4-8-21(
    16)37(30,35)36)9-10-18(17
    )31-23(34)20-12-22(24(26,
    27)28)32-33(20)19-7-3-1-5
    -15(19)13-29/h1-12H,13,29
    H2,(H,31,34)(H2,30,35,36);
    TYPXEIGMGZWOGB-UHFFFAOYSA-N    		 c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc
    3ccc(cc3F)c4ccccc4S(=O)(=O)N; NCc1ccccc1
    n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(
    =O)=O)C(F)(F)F; O=S(=O)(N)c1ccccc1c2ccc(
    c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F
    )F    		 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
    28917 M38
    CHEMBL343336
    DB08159    		 1 C20 H15 N O4 InChI=1S/C20H15NO4/c22-16
    (23)10-5-11-21-18-13-7-2-
    3-8-14(13)19(24)17(18)12-
    6-1-4-9-15(12)20(21)25/h1
    -4,6-9H,5,10-11H2,(H,22,2
    3);
    AHIJTWCJGCWHMT-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC
    (=O)O; OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4cc
    ccc4C3=O; O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=
    O)O)cccc3)cccc4    		 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
    28918 M39
    CHEMBL4217738
    ZINC000008830013    		 1 C19 H15 F N4 O S InChI=1S/C19H15FN4OS/c1-1
    2-5-2-3-8-16(12)24-18(25)
    15-10-21-23-17(15)22-19(2
    4)26-11-13-6-4-7-14(20)9-
    13/h2-10H,11H2,1H3,(H,21,
    23);
    SSEVBNPAVKLWFQ-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F
    )c4; O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F
    )ccc4; Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc
    4cccc(c4)F    		 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    28919 M3A 1 C16 H13 N7 O InChI=1S/C16H13N7O/c17-10
    -11-6-8-13(9-7-11)19-15-2
    1-14(18)23(22-15)16(24)20
    -12-4-2-1-3-5-12/h1-9H,(H
    ,20,24)(H3,18,19,21,22);
    CYMJSSGSRPDYFG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N
    )N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3cccc
    c3; c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccc
    cc2)n3    		 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
    28920 M3B 1 C8 H22 N4 O InChI=1S/C8H22N4O/c1-13-7
    -6-12-8(10)11-5-3-2-4-9/h
    8,11-12H,2-7,9-10H2,1H3/t
    8-/m0/s1;
    HBYRDDGQNQMGCZ-QMMMGPOBSA-N    		 COCCN[CH](N)NCCCCN; COCCNC(N)NCCCCN; COC
    CN[C@@H](N)NCCCCN    		 (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine
    28921 M3C
    DB08160
    ZINC000015894748    		 1 C8 H14 N2 O2 S2 InChI=1S/C8H14N2O2S2/c1-1
    3-4-2-6(9)8(11,12)7-10-3-
    5-14-7/h3,5-6,11-12H,2,4,
    9H2,1H3/t6-/m0/s1;
    NPPGNJAWTLSRQG-LURJTMIESA-N    		 CSCC[CH](N)C(O)(O)c1sccn1; CSCC[C@@H](C(
    c1nccs1)(O)O)N; CSCCC(C(c1nccs1)(O)O)N;
    CSCC[C@H](N)C(O)(O)c1sccn1; OC(O)(c1nccs
    1)C(N)CCSC    		 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL
    28922 M3D 16 C28 H25 N3 O4 InChI=1S/C28H25N3O4/c29-1
    8-22-15-19(6-8-25(22)32)2
    0-5-7-23-24(28(33)30-9-10
    -31-11-13-34-14-12-31)16-
    21-3-1-2-4-26(21)35-27(23
    )17-20/h1-8,15-17,32H,9-1
    4H2,(H,30,33);
    WKDYAACRENBHRU-UHFFFAOYSA-N    		 c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#
    N)O)C(=O)NCCN5CCOCC5; C2=C(C(=O)NCCN1CCO
    CC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
    ; Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=
    O)NCCN5CCOCC5)c2    		 7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
    28923 M3E
    CHEMBL3288032
    ZINC000000083106    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-9-
    6-8(11-10(14)12-9)7-4-2-1
    -3-5-7/h1-6H,(H2,11,12,13
    ,14);
    NCSMAVULYUCSMB-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)NC(=O)N2; O=C1NC(=O)C
    =C(N1)c2ccccc2    		 6-phenyl-1~{H}-pyrimidine-2,4-dione
    28924 M3F
    ZINC000012610356    		 2 C14 H9 F3 N2 O InChI=1S/C14H9F3N2O/c1-7-
    6-10(14(15,16)17)18-12-11
    (7)8-4-2-3-5-9(8)13(20)19
    -12/h2-6H,1H3,(H,18,19,20
    );
    DRKNNRNHSWAINH-UHFFFAOYSA-N    		 FC(F)(F)c3nc1c(c2c(C(=O)N1)cccc2)c(c3)C;
    Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F; C
    c1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F    		 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one
    28925 M3H
    CHEMBL274548
    ZINC000000154435    		 1 C9 H10 N2 InChI=1S/C9H10N2/c1-2-4-8
    (5-3-1)9-10-6-7-11-9/h1-5
    H,6-7H2,(H,10,11);
    BKCCAYLNRIRKDJ-UHFFFAOYSA-N    		 c1ccc(cc1)C2=NCCN2; C1CN=C(N1)c2ccccc2 2-phenyl-4,5-dihydro-1~{H}-imidazole
    28926 M3I
    CHEMBL3183354
    ZINC000016981047    		 5 C4 H6 N2 O InChI=1S/C4H6N2O/c1-3-2-4
    (5)6-7-3/h2H,1H3,(H2,5,6);
    FKPXGNGUVSHWQQ-UHFFFAOYSA-N    		 Cc1cc(no1)N; Cc1onc(N)c1; n1oc(cc1N)C 5-methyl-1,2-oxazol-3-amine
    28927 M3J
    CHEMBL4869271    		 1 C14 H11 Br N4 InChI=1S/C14H11BrN4/c15-9
    -6-7-12-11(8-9)13(16)19-1
    4(18-12)17-10-4-2-1-3-5-1
    0/h1-8H,(H3,16,17,18,19);
    MPGNABXYXOGUGH-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br; Nc1nc(
    Nc2ccccc2)nc3ccc(Br)cc13; c3cc(Nc2nc1ccc
    (Br)cc1c(N)n2)ccc3    		 6-bromo-N~2~-phenylquinazoline-2,4-diamine
    28928 M3K
    CHEMBL2376668
    ZINC000095920681    		 1 C17 H17 F2 I N2 O4 InChI=1S/C17H17F2IN2O4/c1
    8-9-5-14(22-13-2-1-10(20)
    7-12(13)19)16(17(21)25)15
    (6-9)26-4-3-11(24)8-23/h1
    -2,5-7,11,22-24H,3-4,8H2,
    (H2,21,25)/t11-/m1/s1;
    HNTGGMMWHHPHAE-LLVKDONJSA-N    		 c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)
    O)F; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC
    [CH](O)CO; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)
    cc1OCC[C@@H](O)CO; Ic1ccc(c(F)c1)Nc2cc(F
    )cc(OCCC(O)CO)c2C(=O)N; c1cc(c(cc1I)F)Nc
    2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F    		 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
    28929 M3L
    CHEMBL1234168
    DB03977
    ZINC000001529747    		 7 C9 H21 N2 O2 InChI=1S/C9H20N2O2/c1-11(
    2,3)7-5-4-6-8(10)9(12)13/
    h8H,4-7,10H2,1-3H3/p+1/t8
    -/m0/s1;
    MXNRLFUSFKVQSK-QMMMGPOBSA-O    		 C[N+](C)(C)CCCC[C@H](N)C(O)=O; C[N+](C)(
    C)CCCC[C@@H](C(=O)O)N; C[N+](C)(C)CCCCC(
    C(=O)O)N; C[N+](C)(C)CCCC[CH](N)C(O)=O;
    O=C(O)C(N)CCCC[N+](C)(C)C    		 N-TRIMETHYLLYSINE
    28930 M3M 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)7(17)8(18)12(22-3)
    23-10-6(16)4(2-14)21-11(2
    0)9(10)19/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8+,9+,10+,1
    1+,12-/m1/s1;
    QIGJYVCQYDKYDW-LBGGPIGOSA-N    		 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)
    O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@
    H]1O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O
    [CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O
    1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)O)O; O(C1C(O)C(O)OC(CO)C1O)C2
    OC(C(O)C(O)C2O)CO    		 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
    28931 M3N
    ZINC000034618848    		 2 C9 H15 N3 O6 InChI=1S/C9H15N3O6/c13-2-
    4-1-12(11-10-4)9-8(17)7(1
    6)6(15)5(3-14)18-9/h1,5-9
    ,13-17H,2-3H2/t5-,6-,7+,8
    +,9+/m1/s1;
    BHGZOVXPACYZLI-DFTQBPQZSA-N    		 c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)CO; OC[CH]1O[CH]([CH](O)[CH]
    (O)[CH]1O)n2cc(CO)nn2; n1nn(cc1CO)C2OC(C
    (O)C(O)C2O)CO; OC[C@H]1O[C@@H]([C@@H](O)
    [C@@H](O)[C@@H]1O)n2cc(CO)nn2; c1c(nnn1C
    2C(C(C(C(O2)CO)O)O)O)CO    		 4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole
    28932 M3O
    ZINC000263620818    		 0 C16 H23 N6 O9 P S InChI=1S/C16H23N6O9PS/c1-
    33-3-2-8(21-7-23)16(25)31
    -12-9(4-29-32(26,27)28)30
    -15(11(12)24)22-6-20-10-1
    3(17)18-5-19-14(10)22/h5-
    9,11-12,15,24H,2-4H2,1H3,
    (H,21,23)(H2,17,18,19)(H2
    ,26,27,28)/t8-,9+,11+,12+
    ,15+/m0/s1;
    NXOGAYJSSKEKJM-OPYVMVOTSA-N    		 CSCC[C@H](NC=O)C(=O)O[C@H]1[C@@H](O)[C@@
    H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc2
    3; P(OCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)OC(
    =O)C(CCSC)NC=O)(O)(=O)O; CSCCC(C(=O)OC1C
    (OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O;
    CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C
    @@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O;
    CSCC[CH](NC=O)C(=O)O[CH]1[CH](O)[CH](O[C
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23    		 3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)
    28933 M3P 3 C7 H8 O4 InChI=1S/C7H8O4/c1-5(8)3-
    2-4-6(9)7(10)11/h2-4,9H,1
    H3,(H,10,11)/b3-2+,6-4+;
    HVZGWILTESYJSP-WJPDYIDTSA-N    		 CC(=O)C=CC=C(O)C(O)=O; CC(=O)\C=C\C=C(O)
    /C(O)=O; CC(=O)C=CC=C(C(=O)O)O; O=C(\C=C
    \C=C(\O)C(=O)O)C; CC(=O)\C=C\C=C(/C(=O)O
    )\O    		 (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
    28934 M3Q
    CHEMBL4472640
    ZINC000039256456    		 5 C10 H10 N O3 P InChI=1S/C10H10NO3P/c12-1
    5(13,14)7-9-4-1-3-8-5-2-6
    -11-10(8)9/h1-6H,7H2,(H2,
    12,13,14);
    JEAIVEQRSHHAIR-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1cccc2cccnc12; c1cc2cccnc2c
    (c1)CP(=O)(O)O; C(c1cccc2cccnc12)P(O)(=O
    )O    		 [(quinolin-8-yl)methyl]phosphonic acid
    28935 M3R
    ZINC000058639145    		 1 C7 H17 N4 O4 P InChI=1S/C7H17N4O4P/c1-16
    (14,15)11-5(6(12)13)3-2-4
    -10-7(8)9/h5H,2-4H2,1H3,(
    H,12,13)(H4,8,9,10)(H2,11
    ,14,15)/t5-/m0/s1;
    BJBJPERGZRNAQZ-YFKPBYRVSA-N    		 [H]N=C(N)NCCCC(C(=O)O)NP(=O)(C)O; C[P@](
    O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O; C[P](O)
    (=O)N[CH](CCCNC(N)=N)C(O)=O; O=P(O)(NC(C
    (=O)O)CCCNC(=[N@H])N)C; [H]/N=C(\N)/NCCC
    [C@@H](C(=O)O)N[P@@](=O)(C)O    		 Methyl phosphonated L-Arginine;
    (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid
    28936 M3S
    CHEMBL1234172
    ZINC000000001221    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-6-4-
    3-5-8(10(12)13)9(6)14-7(2
    )11/h3-5H,1-2H3,(H,12,13);
    XRBMKGUDDJPAMH-UHFFFAOYSA-N    		 CC(=O)Oc1c(C)cccc1C(O)=O; Cc1cccc(c1OC(=
    O)C)C(=O)O; O=C(Oc1c(cccc1C)C(=O)O)C    		 2-(acetyloxy)-3-methylbenzoic acid
    28937 M3T
    ZINC000001574314    		 1 C7 H8 S InChI=1S/C7H8S/c1-6-3-2-4
    -7(8)5-6/h2-5,8H,1H3;
    WRXOZRLZDJAYDR-UHFFFAOYSA-N    		 Cc1cccc(c1)S; Sc1cc(ccc1)C; Cc1cccc(S)c1 3-methylbenzenethiol
    28938 M3U 2 C14 H15 F2 N5 O3 InChI=1S/C14H15F2N5O3/c1-
    17-12(22)11-3-8(24-14(15)
    16)6-21(11)13(23)7-2-9-10
    (18-4-7)5-19-20-9/h2,4-5,
    8,11,14H,3,6H2,1H3,(H,17,
    22)(H,19,20)/t8-,11+/m0/s
    1;
    IIQVNHRKCWVSPV-GZMMTYOYSA-N    		 CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cc3c(c[nH
    ]n3)nc2)OC(F)F; CNC(=O)[C@H]1C[C@@H](CN1
    C(=O)c2cnc3c[nH]nc3c2)OC(F)F; CNC(=O)C1C
    C(CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F; CNC
    (=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)
    OC(F)F    		 (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
    28939 M3V 0 C16 H16 N4 O4 InChI=1S/C16H16N4O4/c1-9(
    21)14(18)15-19-12(16(24)2
    0(15)8-13(22)23)6-10-2-4-
    11(7-17)5-3-10/h2-6,9,14,
    21H,8,18H2,1H3,(H,22,23)/
    b12-6-/t9-,14+/m1/s1;
    IPIWCCQKJIIXPN-XPXYSCHSSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=
    O)N1CC(O)=O; NC(C2=NC(=[C@H]c1ccc(cc1)C#
    N)C(N2CC(O)=O)=O)C(O)C; CC(C(C1=NC(=Cc2c
    cc(cc2)C#N)C(=O)N1CC(=O)O)N)O; C[C@H]([C
    @@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(
    =O)O)N)O; C[C@@H](O)[C@H](N)C1=NC(=C\c2c
    cc(cc2)C#N)/C(=O)N1CC(O)=O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    28940 M3W
    CHEMBL3098940
    ZINC000103235561    		 2 C16 H14 N2 O InChI=1S/C16H14N2O/c1-10-
    6-8-12(9-7-10)15-17-14-11
    (2)4-3-5-13(14)16(19)18-1
    5/h3-9H,1-2H3,(H,17,18,19
    );
    VKQCBCMAFAIWOE-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C; Cc1cc
    c(cc1)C2=Nc3c(C)cccc3C(=O)N2    		 8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
    28941 M3X 0 C15 H27 N5 O9 P InChI=1S/C15H26N5O9P/c16-
    8(14(23)24)3-1-2-5-18-15-
    19-10(17)4-6-20(15)13-12(
    22)11(21)9(29-13)7-28-30(
    25,26)27/h4,6,8-9,11-13,2
    1-22H,1-3,5,7,16H2,(H5,17
    ,18,19,23,24,25,26,27)/p+
    1/t8-,9+,11+,12+,13+/m0/s
    1;
    HXUVGGWPASIJQK-IINAIABHSA-O    		 c1c[n+](c(nc1N)NCCCCC(C(=O)O)N)C2C(C(C(O
    2)COP(=O)(O)O)O)O; N[CH](CCCCNc1nc(N)cc[
    n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    2O)C(O)=O; N[C@@H](CCCCNc1nc(N)cc[n+]1[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O)C(O)=O; c1c[n+](c(nc1N)NCCCC[C@@H](C(
    =O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)O)O    		 (2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid;
    lysidine 5'-monophosphate
    28942 M3Y
    CHEMBL4475907    		 1 C15 H15 N7 O3 S InChI=1S/C15H15N7O3S/c16-
    13-20-14(18-11-6-8-12(9-7
    -11)26(17,24)25)21-22(13)
    15(23)19-10-4-2-1-3-5-10/
    h1-9H,(H,19,23)(H2,17,24,
    25)(H3,16,18,20,21);
    ZQFUBCAVNORBSG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=
    O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O
    )nn1C(=O)Nc3ccccc3; c3c(ccc(Nc2nc(N)n(C(
    Nc1ccccc1)=O)n2)c3)S(N)(=O)=O    		 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
    28943 M3Z 1 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c1-16
    (8-10-5-3-2-4-6-10)9-11-7
    -12(17)15-13(18)14-11/h2-
    6H,7-9H2,1H3,(H,15,17,18);
    RNBXCVLIBKJIGQ-UHFFFAOYSA-N    		 CN(Cc1ccccc1)CC2=NC(=O)NC(=O)C2; CN(CC1=
    NC(=O)NC(=O)C1)Cc2ccccc2    		 6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28944 M40 3 C24 H35 N3 O8 S InChI=1S/C24H35N3O8S/c28-
    21-18(11-12-25-21)14-20(2
    3(30)36(32,33)34)26-22(29
    )19(13-16-7-3-1-4-8-16)27
    -24(31)35-15-17-9-5-2-6-1
    0-17/h2,5-6,9-10,16,18-20
    ,23,30H,1,3-4,7-8,11-15H2
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,32,33,34)/t18-,19?,
    20?,23?/m0/s1;
    JRFNCWJMGHZHFL-VJWVULDSSA-N    		 OC([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCC
    C2)NC(=O)OCc3ccccc3)[S](O)(=O)=O; OC([C@
    H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2
    )NC(=O)OCc3ccccc3)[S](O)(=O)=O; c1ccc(cc
    1)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O
    )C(O)S(=O)(=O)O; c1ccc(cc1)COC(=O)NC(CC2
    CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)
    S(=O)(=O)O; O=C(OCc1ccccc1)NC(C(=O)NC(CC
    2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3    		 (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    28945 M41
    CHEMBL2152428
    ZINC000095579462    		 1 C25 H33 Cl N4 O4 S InChI=1S/C25H33ClN4O4S/c1
    -17(2)23(29-35(33,34)16-1
    8-7-4-3-5-8-18)25(32)30-1
    2-6-9-22(30)24(31)28-15-2
    0-13-21(26)11-10-19(20)14
    -27/h3-5,7-8,10-11,13,17,
    22-23,29H,6,9,12,14-16,27
    H2,1-2H3,(H,28,31)/t22-,2
    3+/m0/s1;
    PWCVAVZHMMVMMM-XZOQPEGZSA-N    		 CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CN)Cl)NS(=O)(=O)Cc3ccccc3; O=C(NCc1cc
    (Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc
    2)C(C)C)CCC3; CC(C)[CH](N[S](=O)(=O)Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3
    CN; CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(
    =O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; CC(
    C)C(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS
    (=O)(=O)Cc3ccccc3    		 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28946 M42
    CHEMBL482693
    ZINC000045483732    		 3 C11 H9 N O3 InChI=1S/C11H9NO3/c1-6-4-
    9(13)12-10-7(6)2-3-8-11(1
    0)15-5-14-8/h2-4H,5H2,1H3
    ,(H,12,13);
    XCKXJOHJSMHNFE-UHFFFAOYSA-N    		 O=C1C=C(c3c(N1)c2OCOc2cc3)C; CC1=CC(=O)N
    c2c1ccc3c2OCO3; CC1=CC(=O)Nc2c3OCOc3ccc1
    2    		 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    28947 M43 11 C43 H53 N6 Ni O13 S InChI=1S/C43H54N6O13S.Ni/
    c1-41(16-30(44)50)22(5-8-
    33(54)55)27-15-43-42(2,17
    -31(51)49-43)23(6-9-34(56
    )57)26(48-43)13-24-19(11-
    35(58)59)18(4-7-32(52)53)
    38(46-24)37-39-21(10-28(6
    3-3)40(37)62)20(12-36(60)
    61)25(47-39)14-29(41)45-2
    7;/h13,18-23,25,27-28H,4-
    12,14-17H2,1-3H3,(H9,44,4
    6,47,48,49,50,51,52,53,54
    ,55,56,57,58,59,60,61,62)
    ;/q;+2/p-1/t18-,19-,20-,2
    1-,22+,23+,25+,27-,28-,41
    -,42-,43-;/m0./s1;
    UOYNURPVGLQPFO-AEEVBHTRSA-M    		 CS[C@H]1C[C@H]2[C@H](CC(O)=O)[C@H]3CC4=N
    5|[Ni+]|67|N3=C2C(=C8[C@@H](CCC(O)=O)[C@
    H](CC(O)=O)C(=CC9=N|6[C@@]%10(C[C@H]5[C@
    @H](CCC(O)=O)[C@]4(C)CC(N)=O)NC(=O)C[C@@
    ]%10(C)[C@@H]9CCC(O)=O)[N@]78)C1=O; C[C@
    @]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[
    N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(
    =C9C1=[N]7[C@H](C5)[C@H]([C@@H]1C[C@@H](
    C9=O)SC)CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC
    (=O)O)(C)CC(=O)N)CCC(=O)O; CS[CH]1C[CH]2
    [CH](CC(O)=O)[CH]3CC4=N5|[Ni+]|67|N3=C2C
    (=C8[CH](CCC(O)=O)[CH](CC(O)=O)C(=CC9=N|
    6[C]%10(C[CH]5[CH](CCC(O)=O)[C]4(C)CC(N)
    =O)NC(=O)C[C]%10(C)[CH]9CCC(O)=O)[N]78)C
    1=O; CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67
    [N]3=C(C2CCC(=O)O)C=C8N6C(=C9C1=[N]7C(C5
    )C(C1CC(C9=O)SC)CC(=O)O)C(C8CC(=O)O)CCC(
    =O)O)(C)CC(=O)N)CCC(=O)O; O=C(O)CC%10c1n
    6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC
    (=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC
    (=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O)
    O    		 (17[2]S)-17[2]-methylthio-coenzyme F43
    28948 M44
    ZINC000058639146    		 5 C6 H17 N2 O2 P InChI=1S/C6H17N2O2P/c1-5(
    2)7-11(9,10)8-6(3)4/h5-6H
    ,1-4H3,(H3,7,8,9,10);
    CAMCMEOOLQEXTO-UHFFFAOYSA-N    		 CC(C)NP(=O)(NC(C)C)O; CC(C)N[P](O)(=O)NC
    (C)C    		 N,N'-bis(1-methylethyl)phosphorodiamidic acid
    28949 M45 1 C6 H11 N5 InChI=1S/C6H11N5/c1-2-5(7
    -3-1)10-6-8-4-9-11-6/h4-5
    ,7H,1-3H2,(H2,8,9,10,11)/
    t5-/m0/s1;
    WNMXGGSUOUEZIK-YFKPBYRVSA-N    		 c1nc([nH]n1)N[C@H]2CCCN2; C1CN[CH](C1)Nc
    2[nH]ncn2; C1CN[C@H](C1)Nc2[nH]ncn2; c1n
    c([nH]n1)NC2CCCN2    		 ~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine
    28950 M46
    CHEMBL3139616
    ZINC000098209148    		 3 C20 H22 F N3 InChI=1S/C20H22FN3/c21-18
    -5-1-3-15(13-18)4-2-11-23
    -12-10-16-6-7-17-8-9-20(2
    2)24-19(17)14-16/h1,3,5-9
    ,13-14,23H,2,4,10-12H2,(H
    2,22,24);
    ZCQVAHWJMSLTRU-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1; c1cc
    (cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N; Fc1ccc
    c(c1)CCCNCCc2cc3nc(ccc3cc2)N    		 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
    28951 M48
    CHEMBL3139679
    ZINC000098209149    		 8 C19 H20 F N3 InChI=1S/C19H20FN3/c20-17
    -3-1-2-14(12-17)8-10-22-1
    1-9-15-4-5-16-6-7-19(21)2
    3-18(16)13-15/h1-7,12-13,
    22H,8-11H2,(H2,21,23);
    UAVGQDSBRIPETE-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1; c1cc(
    cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N; Fc1cccc(
    c1)CCNCCc2cc3nc(ccc3cc2)N    		 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
    28952 M49
    ZINC000101597988    		 4 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-8(
    18)15-6-5-11-12-7-10(16-9
    (2)19)3-4-13(12)17-14(11)
    20/h3-4,7,11H,5-6H2,1-2H3
    ,(H,15,18)(H,16,19)(H,17,
    20)/t11-/m1/s1;
    AFKNIIZCTCAFIO-LLVKDONJSA-N    		 O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C; CC(
    =O)NCCC1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)NC
    C[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12; CC(=O)N
    CC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)N
    CC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12    		 N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide
    28953 M4A
    CHEMBL595536
    ZINC000000157475    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    9(11)8-4-2-3-5-10(8)12-7/
    h2-6H,1H3,(H2,11,12);
    COCFIBRMFPWUDW-UHFFFAOYSA-N    		 Cc1cc(c2ccccc2n1)N; Cc1cc(N)c2ccccc2n1;
    n1c(cc(c2ccccc12)N)C    		 2-methylquinolin-4-amine
    28954 M4B 2 C11 H9 N3 O3 InChI=1S/C11H9N3O3/c1-7-1
    0(14(16)17)9(13-11(15)12-
    7)8-5-3-2-4-6-8/h2-6H,1H3
    ,(H,12,13,15);
    BMHIIRNFKJMVNM-UHFFFAOYSA-N    		 CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-];
    CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O    		 6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
    28955 M4C 0 C11 H18 N3 O8 P InChI=1S/C11H18N3O8P/c1-1
    2-7-3-4-14(11(16)13-7)10-
    9(20-2)8(15)6(22-10)5-21-
    23(17,18)19/h3-4,6,8-10,1
    5H,5H2,1-2H3,(H,12,13,16)
    (H2,17,18,19)/t6-,8-,9-,1
    0-/m1/s1;
    GPJNLASIBKTFTM-PEBGCTIMSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)N=C(NC)C=C1)C(OC)
    C2O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2OC; CNC1=NC(=O
    )N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]2OC; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO
    P(=O)(O)O)O)OC; CNC1=NC(=O)N(C=C1)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC    		 N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
    28956 M4D
    CHEMBL3622853
    ZINC000473113366    		 8 C18 H27 N3 InChI=1S/C18H27N3/c1-2-3-
    4-9-15-13-16-14(8-5-6-12-
    19)10-7-11-17(16)21-18(15
    )20/h7,10-11,13H,2-6,8-9,
    12,19H2,1H3,(H2,20,21);
    GHXJTPWIBLPAON-UHFFFAOYSA-N    		 CCCCCc1cc2c(CCCCN)cccc2nc1N; CCCCCc1cc2c
    (cccc2nc1N)CCCCN    		 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
    28957 M4E
    ZINC000012235230    		 2 C9 H9 N3 O InChI=1S/C9H9N3O/c1-10-9(
    13)8-6-4-2-3-5-7(6)11-12-
    8/h2-5H,1H3,(H,10,13)(H,1
    1,12);
    WZVBKCJHULLMHK-UHFFFAOYSA-N    		 CNC(=O)c1n[nH]c2ccccc12; CNC(=O)c1c2cccc
    c2[nH]n1    		 ~{N}-methyl-2~{H}-indazole-3-carboxamide
    28958 M4F
    CHEMBL316498
    ZINC000000120453    		 1 C8 H5 F3 O3 InChI=1S/C8H5F3O3/c9-8(10
    ,11)14-6-3-1-5(2-4-6)7(12
    )13/h1-4H,(H,12,13);
    RATSANVPHHXDCT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)OC(F)(F)F; OC(=O)c1ccc(O
    C(F)(F)F)cc1; FC(F)(F)Oc1ccc(cc1)C(=O)O    		 4-(trifluoromethoxy)benzoic acid
    28959 M4G
    CHEMBL4476380    		 1 C17 H17 N7 O6 S InChI=1S/C17H17N7O6S/c18-
    15-22-16(20-10-3-7-13(8-4
    -10)31(19,28)29)23-24(15)
    17(27)21-11-1-5-12(6-2-11
    )30-9-14(25)26/h1-8H,9H2,
    (H,21,27)(H,25,26)(H2,19,
    28,29)(H3,18,20,22,23);
    QQXWNIAQCDPFCH-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O
    )(=O)N)N)OCC(=O)O; O(c3ccc(NC(n1nc(nc1N)
    Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O; Nc
    1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3c
    cc(OCC(O)=O)cc3    		 [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
    28960 M4H
    CHEMBL3944613    		 4 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c23-1
    5-11-21(10-14(16(15)24)18
    (25)26)12-19(6-1-2-7-19)2
    2-9-5-13-4-3-8-20-17(13)2
    2/h3-5,8-11,23H,1-2,6-7,1
    2H2,(H,25,26);
    OTPKNUJKFUZRDR-UHFFFAOYSA-N    		 c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C
    4)O)C(=O)O; OC(=O)C1=CN(CC2(CCCC2)n3ccc4
    cccnc34)C=C(O)C1=O    		 5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
    28961 M4I
    CHEMBL5209143    		 1 C11 H14 N4 O InChI=1S/C11H14N4O/c1-6(2
    )10-9-7(11(16)12-3)4-13-5
    -8(9)14-15-10/h4-6H,1-3H3
    ,(H,12,16)(H,14,15);
    GEGYOOMXCGLHBJ-UHFFFAOYSA-N    		 CC(C)c1c2c(cncc2[nH]n1)C(=O)NC; CNC(=O)c
    1cncc2[nH]nc(C(C)C)c12    		 ~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
    28962 M4J
    CHEMBL1650595
    ZINC000003960083    		 1 C26 H19 F3 N4 O InChI=1S/C26H19F3N4O/c27-
    26(28,29)24-14-23(33(32-2
    4)20-10-8-19(9-11-20)31-2
    5(34)15-30)18-7-12-22-17(
    13-18)6-5-16-3-1-2-4-21(1
    6)22/h1-14H,15,30H2,(H,31
    ,34);
    YULUCECVQOCQFQ-UHFFFAOYSA-N    		 NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5cc
    ccc45)c3)C(F)(F)F; c5cc4c3c(cc(c2n(c1ccc
    (NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
    ; c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(
    cc5)NC(=O)CN)C(F)(F)F    		 N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
    28963 M4K 2 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c19-1
    4-8-12(16-15(20)17-14)10-
    18(13-6-7-13)9-11-4-2-1-3
    -5-11/h1-5,13H,6-10H2,(H,
    17,19,20);
    DKPZCWNOVJTLGU-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CC2=NC(=O)NC(=O)C2)C3CC3; O
    =C1CC(=NC(=O)N1)CN(Cc2ccccc2)C3CC3    		 6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28964 M4L 1 C14 H13 Br N2 O3 InChI=1S/C14H13BrN2O3/c1-
    20-12-5-6-16-8-11(12)17-1
    4(19)13(18)9-3-2-4-10(15)
    7-9/h2-8,13,18H,1H3,(H,17
    ,19)/t13-/m0/s1;
    SXIRQVINYJTTGB-ZDUSSCGKSA-N    		 COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2; C
    Oc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O; COc
    1ccncc1NC(=O)C(c2cccc(c2)Br)O; O=C(Nc1cn
    ccc1OC)C(O)c1cccc(Br)c1; COc1ccncc1NC(=O
    )[CH](O)c2cccc(Br)c2    		 (2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide
    28965 M4M
    CHEMBL2163818
    ZINC000020530820    		 2 C20 H15 N3 O7 S2 InChI=1S/C20H15N3O7S2/c21
    -18-15(32(28,29)30)9-14(2
    3-10-5-7-11(8-6-10)31(22,
    26)27)16-17(18)20(25)13-4
    -2-1-3-12(13)19(16)24/h1-
    9,23H,21H2,(H2,22,26,27)(
    H,28,29,30);
    RRARWTAYDLOASH-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(
    =O)O)Nc4ccc(cc4)S(=O)(=O)N; O=S(=O)(N)c1
    ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)
    S(=O)(=O)O)N; Nc1c2C(=O)c3ccccc3C(=O)c2c
    (Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O    		 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid;
    1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid
    28966 M4N
    CHEMBL1995916
    ZINC000016957908    		 2 C11 H11 N3 O InChI=1S/C11H11N3O/c1-12-
    11(15)10-7-9(13-14-10)8-5
    -3-2-4-6-8/h2-7H,1H3,(H,1
    2,15)(H,13,14);
    JNPCKQOIIRKYRO-UHFFFAOYSA-N    		 CNC(=O)c1cc(n[nH]1)c2ccccc2; CNC(=O)c1[n
    H]nc(c1)c2ccccc2    		 ~{N}-methyl-3-phenyl-1~{H}-pyrazole-5-carboxamide
    28967 M4O 1 C49 H80 N5 O32 P InChI=1S/C49H80N5O32P/c1-
    16(2)9-8-10-17(3)11-12-74
    -23(42(68)69)15-76-87(72,
    73)86-47-37(38(85-48(52)7
    0)49(7,71)39(84-47)41(51)
    67)83-44-25(54-20(6)57)28
    (60)35(22(79-44)14-75-45-
    32(64)29(61)26(58)21(13-5
    5)78-45)81-43-24(53-19(5)
    56)27(59)34(18(4)77-43)80
    -46-33(65)30(62)31(63)36(
    82-46)40(50)66/h9,11,18,2
    1-39,43-47,55,58-65,71H,8
    ,10,12-15H2,1-7H3,(H2,50,
    66)(H2,51,67)(H2,52,70)(H
    ,53,56)(H,54,57)(H,68,69)
    (H,72,73)/b17-11-/t18-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29+,30+,31-,32-,33-,
    34-,35-,36+,37-,38-,39-,4
    3+,44+,45-,46-,47-,49+/m1
    /s1;
    RAPYBPXXZJZLIC-LMVGRRJQSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C
    @@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C
    )O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3O[P@@]
    (=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CCC=C(C
    )C)C(=O)N)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O
    [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)N
    )O)O)O; O=C(O)C(OC/C=C(/C)CC\C=C(/C)C)CO
    P(=O)(O)OC5OC(C(=O)N)C(O)(C)C(OC(=O)N)C5
    OC4OC(COC1OC(C(O)C(O)C1O)CO)C(OC3OC(C)C(
    OC2OC(C(=O)N)C(O)C(O)C2O)C(O)C3NC(=O)C)C
    (O)C4NC(=O)C; C[C@H]1O[C@@H](O[C@H]2[C@H
    ](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@
    H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[
    C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@
    H]4OC(N)=O)O[P](O)(=O)OC[C@@H](OC\C=C(C)
    /CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O
    )[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)
    [C@H]5O)C(N)=O; CC1C(C(C(C(O1)OC2C(OC(C(
    C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=
    O)O)OCC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)
    N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C
    (C(C(C(O5)C(=O)N)O)O)O; C[CH]1O[CH](O[CH
    ]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]3
    O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH]
    (O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P]
    (O)(=O)OC[CH](OCC=C(C)CCC=C(C)C)C(O)=O)[
    CH](NC(C)=O)[CH](O)[CH]1O[CH]5O[CH]([CH]
    (O)[CH](O)[CH]5O)C(N)=O    		 (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid;
    Neryl Moenomycin A
    28968 M4P
    CHEMBL4539227    		 1 C18 H15 N7 O4 InChI=1S/C18H15N7O4/c19-9
    -11-1-3-12(4-2-11)21-17-2
    3-16(20)25(24-17)18(28)22
    -13-5-7-14(8-6-13)29-10-1
    5(26)27/h1-8H,10H2,(H,22,
    28)(H,26,27)(H3,20,21,23,
    24);
    TWAPQXNNCFSTFQ-UHFFFAOYSA-N    		 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)
    OCC(=O)O)N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O
    )Nc3ccc(OCC(O)=O)cc3; OC(COc1ccc(cc1)NC(
    n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O    		 [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
    28969 M4Q 2 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-1
    4(5-8-2-3-17-7-8)6-9-4-10
    (15)13-11(16)12-9/h2-3,7H
    ,4-6H2,1H3,(H,13,15,16);
    MSXKBXFEBNYDJX-UHFFFAOYSA-N    		 CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2; CN(CC1=N
    C(=O)NC(=O)C1)Cc2cscc2    		 6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28970 M4R
    CHEMBL4084387    		 20 C22 H24 N4 O InChI=1S/C22H24N4O/c1-14-
    6-22(24)26-21-11-16(4-5-2
    0(14)21)13-27-19-9-17(7-1
    5(2)25-3)8-18(10-19)12-23
    /h4-6,8-11,15,25H,7,13H2,
    1-3H3,(H2,24,26)/t15-/m1/
    s1;
    PUGNZMCPLRURSU-OAHLLOKOSA-N    		 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)
    NC)N; CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)n
    c3c2)cc(c1)C#N; Cc1cc(nc2c1ccc(c2)COc3cc
    (cc(c3)C#N)C[C@@H](C)NC)N; CN[CH](C)Cc1c
    c(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N; N#Cc
    1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3
    )C    		 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
    28971 M4S
    CHEMBL176402
    ZINC000000270975    		 3 C7 H9 N O3 S InChI=1S/C7H9NO3S/c1-11-6
    -2-4-7(5-3-6)12(8,9)10/h2
    -5H,1H3,(H2,8,9,10);
    MSFQEZBRFPAFEX-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N; COc1ccc(cc1)[S](
    N)(=O)=O    		 4-methoxybenzenesulfonamide
    28972 M4T
    CHEMBL12056
    ZINC000000152540    		 2 C7 H8 N2 O InChI=1S/C7H8N2O/c1-6(10)
    9-7-3-2-4-8-5-7/h2-5H,1H3
    ,(H,9,10);
    JVYIBLHBCPSTKF-UHFFFAOYSA-N    		 CC(=O)Nc1cccnc1 ~{N}-pyridin-3-ylethanamide
    28973 M4U
    CHEMBL5202831    		 1 C28 H28 F3 N5 O3 InChI=1S/C28H28F3N5O3/c1-
    17-32-6-8-35(17)14-19-11-
    23(25-16-34(2)33-26(25)28
    (29,30)31)22-5-7-36(27(37
    )24(22)12-19)15-18-9-20(3
    8-3)13-21(10-18)39-4/h6,8
    -13,16H,5,7,14-15H2,1-4H3;
    IJUGJEQXAKUEAB-UHFFFAOYSA-N    		 COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)n
    c5C(F)(F)F)C2=O)cc(OC)c1; FC(F)(F)c1nn(C
    )cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc
    (OC)c3)CCc12; Cc1nccn1Cc2cc(c3c(c2)C(=O)
    N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F
    )C    		 (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
    28974 M4V
    CHEMBL3318815
    ZINC000222801304    		 4 C18 H13 Br N4 O InChI=1S/C18H13BrN4O/c19-
    12-8-6-11(7-9-12)15-13(10
    -4-2-1-3-5-10)14-16(21-15
    )22-18(20)23-17(14)24/h1-
    9H,(H4,20,21,22,23,24);
    QRTLRDCVNXIKGA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(N
    C3=O)N; Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c
    3ccccc3)cc4; NC1=Nc2[nH]c(c3ccc(Br)cc3)c
    (c4ccccc4)c2C(=O)N1    		 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
    28975 M4X
    CHEMBL5169536    		 1 C10 H8 N4 O InChI=1S/C10H8N4O/c1-12-1
    0(15)8-6-13-14-3-2-7(5-11
    )4-9(8)14/h2-4,6H,1H3,(H,
    12,15);
    RRLLSCMBISBGGI-UHFFFAOYSA-N    		 CNC(=O)c1cnn2c1cc(cc2)C#N; CNC(=O)c1cnn2
    ccc(cc12)C#N    		 5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    28976 M4Y
    CHEMBL388727
    ZINC000004492886    		 2 C15 H20 O3 InChI=1S/C15H20O3/c1-9-5-
    4-8-15(3)13(18-15)12-11(7
    -6-9)10(2)14(16)17-12/h5,
    11-13H,2,4,6-8H2,1,3H3/b9
    -5+/t11-,12-,13+,15+/m0/s
    1;
    KTEXNACQROZXEV-PVLRGYAZSA-N    		 CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C; C
    /C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](C
    C1)C(=C)C(=O)O3)C; C1(=C)\C(=O)OC2C3C(C)
    (CCC=C(C)CCC12)O3; CC1=CCC[C]2(C)O[CH]2[
    CH]3OC(=O)C(=C)[CH]3CC1; C\C1=C/CC[C@@]2
    (C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1    		 parthenolide;
    (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one
    28977 M4Z
    ZINC000095921247    		 1 C24 H36 N6 O3 InChI=1S/C24H36N6O3/c1-2-
    27-20(31)15-28-21(17-6-4-
    3-5-7-17)24(33)30-13-12-1
    9(30)23(32)29-14-16-8-10-
    18(11-9-16)22(25)26/h8-11
    ,17,19,21,28H,2-7,12-15H2
    ,1H3,(H3,25,26)(H,27,31)(
    H,29,32)/t19-,21+/m0/s1;
    HLAUGXKHYADQDF-PZJWPPBQSA-N    		 CCNC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(
    =O)NCc3ccc(cc3)C(N)=N; CCNC(=O)CNC(C1CCC
    CC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N;
    [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=
    O)[C@@H](C3CCCCC3)NCC(=O)NCC)\N; CCNC(=O
    )CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NC
    c3ccc(cc3)C(N)=N; O=C(NCc1ccc(C(=[N@H])N
    )cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    28978 M50 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c1-9
    -7-15-16-8-12(9)17-13(18)
    6-10-3-2-4-11(14)5-10/h2-
    5,7-8H,6H2,1H3,(H,15,17,1
    8);
    VUGOQWLHGHMVIW-UHFFFAOYSA-N    		 Cc1cnncc1NC(=O)Cc2cccc(c2)Cl; Cc1cnncc1N
    C(=O)Cc2cccc(Cl)c2; Cc1cnncc1NC(=O)Cc1cc
    cc(Cl)c1    		 2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)acetamide
    28979 M51
    CHEMBL2147777
    DB11950
    ZINC000036520254    		 2 C22 H30 N6 O S InChI=1S/C22H30N6OS/c1-17
    -13-21(28(24-17)18-5-3-2-
    4-6-18)26-9-7-25(8-10-26)
    19-14-20(23-15-19)22(29)2
    7-11-12-30-16-27/h2-6,13,
    19-20,23H,7-12,14-16H2,1H
    3/t19-,20-/m0/s1;
    WGRQANOPCQRCME-PMACEKPBSA-N    		 O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2
    )C)CC4)C5; Cc1cc(n(n1)c2ccccc2)N3CCN(CC3
    )C4CC(NC4)C(=O)N5CCSC5; Cc1cc(n(n1)c2ccc
    cc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CC
    SC5; Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O
    )N4CCSC4)n(n1)c5ccccc5; Cc1cc(N2CCN(CC2)
    [C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5c
    cccc5    		 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone;
    Teneligliptin
    28980 M52
    CHEMBL3978318
    ZINC000020484256    		 8 C15 H17 Br N4 O4 S InChI=1S/C15H17BrN4O4S/c1
    -20(25(22,23)13-7-10(16)8
    -18-15(13)17)9-14(21)19-1
    1-3-5-12(24-2)6-4-11/h3-8
    H,9H2,1-2H3,(H2,17,18)(H,
    19,21);
    HMNYMNWOUAJOIH-UHFFFAOYSA-N    		 CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc
    2N)Br; C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(
    =O)c2cc(cnc2N)Br; COc1ccc(NC(=O)CN(C)[S]
    (=O)(=O)c2cc(Br)cnc2N)cc1; O=S(=O)(c1cc(
    Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C    		 N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide
    28981 M53 1 C23 H22 F3 N7 O4 InChI=1S/C23H22F3N7O4/c1-
    21(2,3)37-20(36)28-22(18(
    35)27-19-29-31-32-30-19)1
    2-33(16-10-5-4-9-15(16)22
    )17(34)13-7-6-8-14(11-13)
    23(24,25)26/h4-11H,12H2,1
    -3H3,(H,28,36)(H2,27,29,3
    0,31,32,35)/t22-/m0/s1;
    RFHIEPXMXRQDKW-QFIPXVFZSA-N    		 CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C(
    F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4; CC(C)
    (C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F
    )F)c3ccccc13)C(=O)Nc4[nH]nnn4; O=C(Nc1nn
    n[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc
    (c2)C(F)(F)F)c2ccccc21; CC(C)(C)OC(=O)N[
    C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)
    F)C(=O)Nc4[nH]nnn4; CC(C)(C)OC(=O)NC1(CN
    (c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)
    Nc4[nH]nnn4    		 tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
    28982 M54
    CHEMBL249441
    ZINC000016052489    		 1 C25 H22 N4 O2 InChI=1S/C25H22N4O2/c26-8
    -2-4-17-11-22-23(16-3-1-5
    -19(30)9-16)14-27-25(31)2
    4(22)21-10-15(6-7-20(17)2
    1)18-12-28-29-13-18/h1,3,
    5-7,9-14,30H,2,4,8,26H2,(
    H,27,31)(H,28,29);
    BUSJQQYKXHYDNN-UHFFFAOYSA-N    		 O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O
    )c4)=CN5)CCCN; c1cc(cc(c1)O)C2=CNC(=O)c3
    c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN; NCCCc1c
    c2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cc
    cc(O)c5    		 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
    28983 M55
    ZINC000095921558    		 1 C13 H16 O7 InChI=1S/C13H16O7/c14-8-9
    (15)11(20-12(17)10(8)16)1
    3(18)19-6-7-4-2-1-3-5-7/h
    1-5,8-12,14-17H,6H2/t8-,9
    -,10+,11-,12-/m0/s1;
    MYEUFSLWFIOAGY-SVNGYHJRSA-N    		 c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@
    H]([C@H](O2)O)O)O)O; c1ccc(cc1)COC(=O)C2
    C(C(C(C(O2)O)O)O)O; O[C@H]1O[C@@H]([C@@H
    ](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2c
    cccc2    		 benzyl alpha-D-glucopyranuronate;
    Benzyl D-glucuronoate
    28984 M56
    CHEMBL5179886
    ZINC000033026339    		 1 C9 H8 N2 O S InChI=1S/C9H8N2OS/c1-10-9
    (12)6-2-3-7-8(4-6)13-5-11
    -7/h2-5H,1H3,(H,10,12);
    KSBMLBBPMOTYRO-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)scn2; CNC(=O)c1ccc2ncs
    c2c1    		 ~{N}-methyl-1,3-benzothiazole-6-carboxamide
    28985 M57
    CHEMBL4449644    		 1 C19 H16 N8 O6 S InChI=1S/C19H16N8O6S/c20-
    17-25-18(22-11-5-7-13(8-6
    -11)34(21,31)32)26-27(17)
    19(30)23-12-3-1-10(2-4-12
    )15-24-14(9-33-15)16(28)2
    9/h1-9H,(H,23,30)(H,28,29
    )(H2,21,31,32)(H3,20,22,2
    5,26);
    SCZCTYREODBPFV-UHFFFAOYSA-N    		 OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc
    4ccc(cc4)S(N)(=O)=O)=O; c1cc(ccc1c2nc(co
    2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O
    )(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)
    nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O    		 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
    28986 M58 2 C6 H8 N2 S InChI=1S/C6H8N2S/c7-6(9)5
    -2-1-3-8-4-5/h1-4,6,9H,7H
    2/t6-/m1/s1;
    FNWRZJSHJIXOOI-ZCFIWIBFSA-N    		 N[C@H](S)c1cccnc1; c1cc(cnc1)C(N)S; c1cc
    (cnc1)[C@H](N)S; N[CH](S)c1cccnc1    		 (~{R})-azanyl(pyridin-3-yl)methanethiol
    28987 M59
    ZINC000263620602    		 1 C13 H17 N5 O InChI=1S/C13H17N5O/c14-11
    -10-12(16-6-15-11)18(7-17
    -10)9-4-13(5-19)2-1-8(9)3
    -13/h6-9,19H,1-5H2,(H2,14
    ,15,16)/t8-,9-,13-/m0/s1;
    JHMDCTCOXQJTFX-RVBZMBCESA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3
    C4; c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]
    3C4)CO)N; n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C
    3)N; Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH
    ]3C4    		 [(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
    28988 M5A
    CHEMBL253766
    ZINC000000057503    		 2 C14 H12 O3 S InChI=1S/C14H12O3S/c1-9(1
    4(16)17)10-4-6-11(7-5-10)
    13(15)12-3-2-8-18-12/h2-9
    H,1H3,(H,16,17)/t9-/m0/s1;
    MDKGKXOCJGEUJW-VIFPVBQESA-N    		 C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2; CC
    (c1ccc(cc1)C(=O)c2cccs2)C(=O)O; O=C(c1cc
    c(cc1)C(C)C(O)=O)c2cccs2; C[C@@H](c1ccc(
    cc1)C(=O)c2cccs2)C(=O)O; C[CH](C(O)=O)c1
    ccc(cc1)C(=O)c2sccc2    		 (2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid;
    (S)-Suprofen
    28989 M5B 2 C7 H7 N3 O2 S2 InChI=1S/C7H7N3O2S2/c11-1
    4(12,6-2-1-5-13-6)10-7-8-
    3-4-9-7/h1-5H,(H2,8,9,10);
    ATSVZZXTTMVGSI-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2; O=[S](=O)
    (Nc1[nH]ccn1)c2sccc2    		 ~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide
    28990 M5C 0 C12 H21 N O6 InChI=1S/C12H21NO6/c1-17-
    11(15)7-5-9(14)10(19-4-3-
    13)6-8(7)12(16)18-2/h7-10
    ,14H,3-6,13H2,1-2H3/t7-,8
    -,9-,10-/m0/s1;
    WYAPMBKZVWWHIJ-XKNYDFJKSA-N    		 COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O; COC(=O)
    [CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN; CO
    C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC
    )OCCN)O; O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
    ; COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(
    =O)OC)OCCN    		 DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE
    28991 M5D
    CHEMBL4634634    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-12-
    6-15(12)19(27)26-5-4-25(1
    0-13(26)2)17-9-21-16(7-20
    )18(23-17)14-8-22-24(3)11
    -14/h8-9,11-13,15H,4-6,10
    H2,1-3H3/t12-,13-,15-/m1/
    s1;
    GXEXIUKEWXZCEF-UMVBOHGHSA-N    		 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N
    )c(n3)c4cnn(C)c4; C[C@@H]1C[C@H]1C(=O)N2
    CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N;
    C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc
    (C#N)c(n3)c4cnn(C)c4; c1(nc(cnc1C#N)N2CC
    (N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4; CC1CC
    1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C
    #N    		 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
    28992 M5E
    ZINC000032007013    		 3 C11 H15 N O InChI=1S/C11H15NO/c13-11(
    10-7-4-8-12-10)9-5-2-1-3-
    6-9/h1-3,5-6,10-13H,4,7-8
    H2/t10-,11-/m0/s1;
    YPMHBZQROFTOSU-QWRGUYRKSA-N    		 c1ccc(cc1)C(C2CCCN2)O; O[CH]([CH]1CCCN1)
    c2ccccc2; c1ccc(cc1)[C@@H]([C@@H]2CCCN2)
    O; O[C@H]([C@@H]1CCCN1)c2ccccc2    		 (~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol
    28993 M5F
    ZINC000263621327    		 2 C7 H11 F N4 O2 InChI=1S/C7H11FN4O2/c8-5-
    3-12(2-4(10)1-9)7(14)11-6
    (5)13/h3-4H,1-2,9-10H2,(H
    ,11,13,14)/t4-/m0/s1;
    ZBKWVMMCABYTAU-BYPYZUCNSA-N    		 FC1=CN(C(=O)NC1=O)CC(N)CN; NC[CH](N)CN1C
    =C(F)C(=O)NC1=O; NC[C@H](N)CN1C=C(F)C(=O
    )NC1=O; C1=C(C(=O)NC(=O)N1CC(CN)N)F; C1=
    C(C(=O)NC(=O)N1C[C@H](CN)N)F    		 1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
    28994 M5H 1 C10 H12 N4 InChI=1S/C10H12N4/c1-2-4-
    8-7(3-1)9(14-13-8)10-11-5
    -6-12-10/h1-4,10-12H,5-6H
    2,(H,13,14);
    UPWGIYRWPULZDG-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]n2)C3NCCN3; C1CNC(N1)c2
    [nH]nc3ccccc23    		 3-imidazolidin-2-yl-2~{H}-indazole
    28995 M5I 1 C14 H13 Cl N2 O InChI=1S/C14H13ClN2O/c1-1
    0-5-6-16-9-11(10)7-14(18)
    17-13-4-2-3-12(15)8-13/h2
    -6,8-9H,7H2,1H3,(H,17,18);
    VKQLRXLEZSWDDW-UHFFFAOYSA-N    		 Cc1ccncc1CC(=O)Nc2cccc(c2)Cl; O=C(Cc1cnc
    cc1C)Nc1cccc(Cl)c1; Cc1ccncc1CC(=O)Nc2cc
    cc(Cl)c2    		 N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
    28996 M5J
    ZINC000015671040    		 2 C15 H20 F N O InChI=1S/C15H20FNO/c1-15(
    2,3)14(18)17-9-5-8-13(17)
    11-6-4-7-12(16)10-11/h4,6
    -7,10,13H,5,8-9H2,1-3H3/t
    13-/m0/s1;
    KAKAXRVKJWUSTC-ZDUSSCGKSA-N    		 CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F; CC(
    C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2; c2cc(c
    c(C1N(CCC1)C(C(C)(C)C)=O)c2)F; CC(C)(C)C
    (=O)N1CCCC1c2cccc(c2)F; CC(C)(C)C(=O)N1C
    CC[CH]1c2cccc(F)c2    		 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
    28997 M5K
    CHEMBL2011275
    ZINC000001646696    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    10(11)12-9-5-3-2-4-8(7)9/
    h2-6H,1H3,(H2,11,12);
    LAKQBTPNPXHTNB-UHFFFAOYSA-N    		 Cc1cc(N)nc2ccccc12; Cc1cc(nc2c1cccc2)N 4-METHYLQUINOLIN-2-AMINE
    28998 M5L
    CHEMBL5182377    		 9 C14 H21 F2 N3 InChI=1S/C14H21F2N3/c1-11
    -9-12(18-13(17)10-11)3-2-
    6-19-7-4-14(15,16)5-8-19/
    h9-10H,2-8H2,1H3,(H2,17,1
    8);
    QUDAAAGCJFIIKZ-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1; Cc1cc(C
    CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(nc(c1)N)
    CCCN2CCC(CC2)(F)F    		 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
    28999 M5M
    ZINC000058631865    		 0 C11 H17 N4 O8 P InChI=1S/C11H17N4O8P/c1-5
    (16)13-8-9(17)6(4-22-24(1
    9,20)21)23-10(8)15-3-2-7(
    12)14-11(15)18/h2-3,6,8-1
    0,17H,4H2,1H3,(H,13,16)(H
    2,12,14,18)(H2,19,20,21)/
    t6-,8-,9-,10-/m1/s1;
    WPJHNTZXIXFENS-PEBGCTIMSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC
    (=NC2=O)N)COP(=O)(O)O)O; CC(=O)N[C@@H]1[
    C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C
    C(=NC2=O)N; CC(=O)NC1C(C(OC1N2C=CC(=NC2=
    O)N)COP(=O)(O)O)O; O=C1N=C(N)C=CN1C2OC(C
    (O)C2NC(=O)C)COP(=O)(O)O; CC(=O)N[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC
    2=O)N    		 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
    29000 M5N 1 C11 H16 N2 O InChI=1S/C11H16N2O/c1-7(2
    )10-8-5-3-4-6-9(8)12-11(1
    4)13-10/h7-8H,3-6H2,1-2H3
    /t8-/m0/s1;
    HEXVASBLYUHGSF-QMMMGPOBSA-N    		 CC(C)C1=NC(=O)N=C2C1CCCC2; CC(C)C1=NC(=O
    )N=C2CCCC[C@H]12; CC(C)C1=NC(=O)N=C2CCCC
    [CH]12    		 4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
    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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