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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 hide 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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