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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
    42601
    X5K    		 12 C48 H69 N13 O5 S InChI=1S/C48H69N13O5S/c1-
    29-37(31(3)59(9)56-29)27-
    58(8)46-53-45(57(7)21-20-
    40(64)51-35-15-16-35)54-4
    7(55-46)60-22-18-32(19-23
    -60)12-17-39(63)52-42(48(
    4,5)6)44(66)61-26-36(62)2
    4-38(61)43(65)49-25-33-10
    -13-34(14-11-33)41-30(2)5
    0-28-67-41/h10-11,13-14,2
    8,32,35-36,38,42,62H,12,1
    5-27H2,1-9H3,(H,49,65)(H,
    51,64)(H,52,63)/t36-,38+,
    42-/m1/s1;
    NCTRMGWBUJFIPQ-ZJMRITFWSA-N    		 Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC(
    =O)NC3CC3)N4CCC(CC4)CCC(=O)N[C@H](C(=O)N
    5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)c7c(ncs
    7)C)O)C(C)(C)C; Cc1c(c(n(n1)C)C)CN(C)c2n
    c(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC(
    =O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(
    ncs7)C)O)C(C)(C)C; CN(CCC(=O)NC1CC1)c2nc
    (nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[
    C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)
    C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; CN(CCC(=O)
    NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[CH]
    (C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c
    6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; Cc
    1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)N
    C1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC
    1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C    		 N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    42602
    X5L    		 1 C13 H25 N3 O7 S2 InChI=1S/C13H25N3O7S2/c1-
    7(2)12(25(21,22)23)16-11(
    18)9(6-24)15-10(17)5-3-4-
    8(14)13(19)20/h7-9,12,24H
    ,3-6,14H2,1-2H3,(H,15,17)
    (H,16,18)(H,19,20)(H,21,2
    2,23)/t8-,9-,12-/m0/s1;
    SLYPAEUXHCDCFQ-AUTRQRHGSA-N    		 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@
    H](C(=O)O)N)S(=O)(=O)O; CC(C)C(NC(=O)C(C
    S)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O; CC(C)[
    CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O
    )[S](O)(=O)=O; CC(C)[C@@H](NC(=O)[C@H](C
    S)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O    		 (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
    42603
    X5M    		 10 C15 H21 N4 O3 InChI=1S/C15H21N4O3/c1-4-
    18(5-2)12-7-6-11(9-13(12)
    19(21)22)15-10(3)8-14(20)
    16-17-15/h6-7,9-10H,4-5,8
    H2,1-3H3,(H,16,20)(H,21,2
    2)/t10-/m1/s1;
    OQEBJJKKKZAUSG-SNVBAGLBSA-N    		 CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H
    ]2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)
    CC2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O
    )C[C@H]2C; CCN(CC)c1ccc(cc1[N](O)=O)C2=N
    NC(=O)C[CH]2C    		 (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
    42604
    X5N    		 2 C19 H19 N5 O2 InChI=1S/C19H19N5O2/c25-1
    8-12-26-16-5-4-14(15-11-2
    1-17-3-1-2-10-23(15)17)22
    -19(16)24(18)13-6-8-20-9-
    7-13/h1-5,10-11,13,20H,6-
    9,12H2;
    SQOLXUGRJNPDOA-UHFFFAOYSA-N    		 c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C5C
    CNCC5; O=C1COc2ccc(nc2N1C3CCNCC3)c4cnc5c
    cccn45; O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2
    ccccn21    		 (6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    42605
    X5O
    CHEMBL3661754
    DB17576
    ZINC000150188638    		 4 C27 H29 N5 O InChI=1S/C27H29N5O/c1-17-
    14-24(22-4-3-5-22)25(26-2
    9-18(2)30-31-26)15-23(17)
    27(33)32-12-10-21(11-13-3
    2)20-8-6-19(16-28)7-9-20/
    h6-9,14-15,21-22H,3-5,10-
    13H2,1-2H3,(H,29,30,31);
    BBGOSBDSLYHMRA-UHFFFAOYSA-N    		 Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4C
    CC(CC4)c5ccc(cc5)C#N; O=C(c1cc(c2nnc(C)[
    NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)c
    c1; Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)
    C#N)c4[nH]c(nn4)C)C5CCC5    		 denifanstat;
    4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
    42606
    X5P
    CHEMBL77056
    ZINC000003175543    		 0 C7 H11 N O5 InChI=1S/C7H11NO5/c1-4(7(
    12)13)8-5(9)2-3-6(10)11/h
    4H,2-3H2,1H3,(H,8,9)(H,10
    ,11)(H,12,13)/t4-/m0/s1;
    KAOMVEQNJVSESC-BYPYZUCNSA-N    		 C[C@@H](C(=O)O)NC(=O)CCC(=O)O; C[C@H](NC
    (=O)CCC(O)=O)C(O)=O; C[CH](NC(=O)CCC(O)=
    O)C(O)=O; CC(C(=O)O)NC(=O)CCC(=O)O    		 4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
    42607
    X5R    		 0 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    19-12(3-4-13(20)23-2)18-1
    1(15(19)22)7-8-5-9(16)14(
    21)10(17)6-8/h3-7,21H,1-2
    H3/b4-3+,11-7-;
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N
    =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(=
    C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C=
    CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1
    C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O
    C    		 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
    42608
    X5S    		 0 C25 H42 O17 S4 InChI=1S/C25H42O17S4/c26-
    6-1-39-22(17(33)11(6)27)4
    4-8-3-41-24(19(35)13(8)29
    )46-10-5-42-25(20(36)15(1
    0)31)45-9-4-40-23(18(34)1
    4(9)30)43-7-2-38-21(37)16
    (32)12(7)28/h6-37H,1-5H2/
    t6-,7-,8-,9-,10-,11+,12+,
    13+,14+,15+,16-,17-,18-,1
    9-,20-,21-,22+,23+,24+,25
    +/m1/s1;
    AFEUKIGCSANJHD-KUFDKHFESA-N    		 O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H
    ]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C
    @@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[
    C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[
    C@H]1O; C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3C
    OC(C(C3O)O)SC4COC(C(C4O)O)SC5COC(C(C5O)O
    )O)O)O)O; C1[C@H]([C@@H]([C@H]([C@@H](O1
    )S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H
    ]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@
    H]([C@@H]([C@H]4O)O)S[C@@H]5CO[C@H]([C@@
    H]([C@H]5O)O)O)O)O)O; S(C2COC(SC1C(O)C(O
    )C(O)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C
    (O)C3O)C(O)C4O)C(O)C5O; O[CH]1CO[CH](S[C
    H]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](S[CH
    ]5CO[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[
    CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose;
    thio-linked xylopentaose
    42609
    X5T    		 1 C37 H49 N9 O16 P2 InChI=1S/C37H49N9O16P2/c1
    -44-25-8-3-19(11-23(25)24
    (12-28(44)47)43-21-4-6-22
    (7-5-21)57-10-9-56-2)20-1
    3-42-46(14-20)37-33(51)31
    (49)27(61-37)16-59-64(54,
    55)62-63(52,53)58-15-26-3
    0(48)32(50)36(60-26)45-18
    -41-29-34(38)39-17-40-35(
    29)45/h3,8,11-14,17-18,21
    -22,26-27,30-33,36-37,43,
    48-51H,4-7,9-10,15-16H2,1
    -2H3,(H,52,53)(H,54,55)(H
    2,38,39,40)/t21-,22-,26-,
    27-,30-,31-,32-,33-,36-,3
    7-/m1/s1;
    WTFSRMVUMGMJHZ-YDMLZLAJSA-N    		 COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3
    ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C
    @@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O
    ; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)
    c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O
    CC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O; CN1c
    2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(
    c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(
    O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O
    6)n7cnc8c7ncnc8N)O)O)O)O; COCCO[CH]1CC[C
    H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4
    )[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[
    CH](O)[CH]5O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    42610
    X5U    		 0 C10 H12 I N O2 InChI=1S/C10H12INO2/c1-10
    (12,9(13)14)6-7-2-4-8(11)
    5-3-7/h2-5H,6,12H2,1H3,(H
    ,13,14)/t10-/m0/s1;
    YNCJAZPOXKKAMD-JTQLQIEISA-N    		 C[C@](Cc1ccc(cc1)I)(C(=O)O)N; C[C@](N)(C
    c1ccc(I)cc1)C(O)=O; CC(Cc1ccc(cc1)I)(C(=
    O)O)N; C[C](N)(Cc1ccc(I)cc1)C(O)=O    		 (S)-alpha-methyl-4-Iodophenylalanine;
    (2S)-2-azanyl-3-(4-iodophenyl)-2-methyl-propanoic acid;
    4-Iodo-alpha-methyl-L-phenylalanine
    42611
    X5V    		 7 C17 H16 N2 O8 InChI=1S/C17H16N2O8/c20-1
    2-3-1-2-11(15(12)22)16(23
    )18-14(17(24)25)13(21)8-9
    -4-6-10(7-5-9)19(26)27/h1
    -7,13-14,20-22H,8H2,(H,18
    ,23)(H,24,25)/t13-,14+/m1
    /s1;
    IKEPVTXZQSIGBO-KGLIPLIRSA-N    		 Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc
    1)N(=O)=O; c1cc(c(c(c1)O)O)C(=O)N[C@@H](
    [C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[C@
    H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cc
    cc(O)c2O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC
    (C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[CH](Cc
    1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c
    2O)C(O)=O    		 N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
    42612
    X5W    		 2 C27 H25 B N3 O6 InChI=1S/C27H25BN3O6/c1-3
    1(16-17-7-5-4-6-8-17)27(3
    3)18-11-19(28(34)35)13-20
    (12-18)29-26(32)24-15-25(
    37-3)22-10-9-21(36-2)14-2
    3(22)30-24/h4-15,34H,16H2
    ,1-3H3,(H,29,32);
    ZSCFNVNMTWBBBO-UHFFFAOYSA-N    		 COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C
    (=O)N(C)Cc4ccccc4)[B](O)=O; B(=O)(c1cc(c
    c(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N
    (C)Cc4ccccc4)O    		 [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
    42613
    X5X    		 4 C24 H34 N4 O7 S InChI=1S/C24H34N4O7S/c1-1
    4(29)26-16(22(32)33)11-7-
    8-12-25-20(31)18(21-28-19
    (23(34)35)24(2,3)36-21)27
    -17(30)13-15-9-5-4-6-10-1
    5/h4-6,9-10,16,18-19,21,2
    8H,7-8,11-13H2,1-3H3,(H,2
    5,31)(H,26,29)(H,27,30)(H
    ,32,33)(H,34,35)/t16-,18+
    ,19-,21+/m0/s1;
    JXFMICAVKFQPRG-GZMOKQHVSA-N    		 CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C
    @H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=
    O)O; CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc
    1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)
    =O; CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C)
    C(=O)O)NC(=O)Cc2ccccc2)C(=O)O; CC(=O)N[C
    @@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C
    @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O    		 (2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    PenG-Lys
    42614
    X5Y    		 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m0/s1;
    BOLACONGUVQQHM-WUFINQPMSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS
    [C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3; CC(C)
    (C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)N
    CCCc2cccnc2)Cc3ccccc3; C(SC(C(NCCCc1cncc
    c1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C
    )=O    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    42615
    X5Z    		 20 C15 H23 Co N8 O4 InChI=1S/C7H7N.2C4H8N2O2.
    Co.N3/c1-2-7-3-5-8-6-4-7;
    2*1-3(5-7)4(2)6-8;;1-3-2/
    h2-6H,1H2;2*7-8H,1-2H3;;/
    q;2*-2;+6;-1/b;2*4-3-;;;
    KKXSWROVWVQWSY-GLPMUSQESA-N    		 C=Cc1cc[n+](cc1)[Co]12(\N=[N+]=[N-])(N(O
    )C(C)=C(C)N1O)N(O)C(C)=C(C)N2O; CC1=C(C)
    N(O)[Co]2(N=[N+]=[N-])(N1O)(N(O)C(=C(C)N
    2O)C)[n+]3ccc(C=C)cc3; CC1=C(N([Co]2(N1O
    )(N(C(=C(N2O)C)C)O)(N=[N+]=[N-])[n+]3ccc
    (cc3)C=C)O)C    		 AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT
    42616
    X60
    ZINC000006381097    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m0/s1;
    LBGMPMJSIJSELV-ZETCQYMHSA-N    		 CCC[C](N)(CC)C(O)=O; CCCC(CC)(C(=O)O)N;
    CCC[C@@](N)(CC)C(O)=O; CCC[C@@](CC)(C(=O
    )O)N; CCCC(N)(CC)C(=O)O    		 2-ethyl-L-norvaline
    42617
    X62
    ZINC000095920635    		 1 C12 H9 Cl2 N5 O3 InChI=1S/C12H9Cl2N5O3/c13
    -8-2-9(7(11(15)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    4)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,15,20);
    FZWJCGAXJODLPL-UHFFFAOYSA-N    		 Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc
    2)[N+]([O-])=O; c1c(c(cc(c1[N+](=O)[O-])
    Cl)NCc2cnc(nc2)Cl)C(=O)N    		 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    42618
    X63
    ZINC000095920641    		 1 C14 H17 N7 O4 InChI=1S/C14H17N7O4/c15-1
    3(23)9-3-12(21(24)25)11(1
    7-1-2-22)4-10(9)18-5-8-6-
    19-14(16)20-7-8/h3-4,6-7,
    17-18,22H,1-2,5H2,(H2,15,
    23)(H2,16,19,20);
    STRAQIMXXYJKPS-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+](
    [O-])=O; [O-][N+](=O)c2c(NCCO)cc(NCc1cnc
    (nc1)N)c(C(=O)N)c2; c1c(c(cc(c1[N+](=O)[
    O-])NCCO)NCc2cnc(nc2)N)C(=O)N    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide
    42619
    X64
    CHEMBL2377825
    ZINC000095920805    		 2 C16 H13 N5 O5 S2 InChI=1S/C16H13N5O5S2/c17
    -15-14(13(22)11-3-1-2-4-1
    2(11)21(23)24)27-16(20-15
    )19-9-5-7-10(8-6-9)28(18,
    25)26/h1-8H,17H2,(H,19,20
    )(H2,18,25,26);
    JXJHPQHLHQTQQI-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=
    O)(=O)N)N)[N+](=O)[O-]; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])
    =O; [O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)N
    c3ccc(cc3)S(=O)(=O)N    		 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    42620
    X65
    ZINC000095920767    		 1 C14 H14 N4 O5 S InChI=1S/C14H14N4O5S/c15-
    14(19)12-7-10(18(20)21)3-
    6-13(12)17-8-9-1-4-11(5-2
    -9)24(16,22)23/h1-7,17H,8
    H2,(H2,15,19)(H2,16,22,23
    );
    CWGIVRBYIAXEMP-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)
    [N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O)N
    )[N+](=O)[O-])S(=O)(=O)N; O=S(=O)(N)c1cc
    c(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N    		 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
    42621
    X66
    CHEMBL1551934    		 1 C9 H9 N5 O2 InChI=1S/C9H9N5O2/c10-8-1
    2-7(13-9(11)14-8)5-3-4(15
    )1-2-6(5)16/h1-3,15-16H,(
    H4,10,11,12,13,14);
    FFMXQJGTUTXUCC-UHFFFAOYSA-N    		 c1cc(c(cc1O)c2nc(nc(n2)N)N)O; n1c(nc(nc1
    c2c(O)ccc(O)c2)N)N; Nc1nc(N)nc(n1)c2cc(O
    )ccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
    42622
    X67
    CHEMBL1315002    		 1 C9 H8 F N5 O InChI=1S/C9H8FN5O/c10-4-1
    -2-6(16)5(3-4)7-13-8(11)1
    5-9(12)14-7/h1-3,16H,(H4,
    11,12,13,14,15);
    LESNOWHOOHPPHR-UHFFFAOYSA-N    		 c1cc(c(cc1F)c2nc(nc(n2)N)N)O; Nc1nc(N)nc
    (n1)c2cc(F)ccc2O; Fc1cc(c(O)cc1)c2nc(nc(
    n2)N)N    		 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
    42623
    X68    		 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-6-4-10(5-7-11)15(16(
    23)21-24)20-14(22)9-19-13
    -3-1-2-12(18)8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    CJYHJSOVGCDGDR-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)N
    O; ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2cc
    c(Br)cc2; ONC(=O)[CH](NC(=O)CNc1cccc(F)c
    1)c2ccc(Br)cc2; c1cc(cc(c1)F)NCC(=O)NC(c
    2ccc(cc2)Br)C(=O)NO; c1cc(cc(c1)F)NCC(=O
    )N[C@H](c2ccc(cc2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
    42624
    X69
    ZINC000095921308    		 1 C14 H14 N4 O4 InChI=1S/C14H14N4O4/c1-22
    -13-6-11(17-8-9-3-2-4-16-
    7-9)10(14(15)19)5-12(13)1
    8(20)21/h2-7,17H,8H2,1H3,
    (H2,15,19);
    FWSRAPWAIHFJQW-UHFFFAOYSA-N    		 COc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccn
    c2; COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)
    C(N)=O; [O-][N+](=O)c2c(OC)cc(NCc1cccnc1
    )c(C(=O)N)c2    		 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42625
    X6A
    ZINC000095920636    		 1 C12 H11 Cl N6 O3 InChI=1S/C12H11ClN6O3/c13
    -8-2-9(7(11(14)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    5)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,14,20)(H2,15,17,18);
    JNHRQRICVGMRKT-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O
    -])=O; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cn
    c(nc2)N)C(=O)N; [O-][N+](=O)c2c(Cl)cc(NC
    c1cnc(nc1)N)c(C(=O)N)c2    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
    42626
    X6B
    ZINC000095920714    		 1 C16 H14 F N5 O3 S2 InChI=1S/C16H14FN5O3S2/c1
    7-9-2-1-3-11(8-9)20-15(23
    )13-14(18)22-16(26-13)21-
    10-4-6-12(7-5-10)27(19,24
    )25/h1-8H,18H2,(H,20,23)(
    H,21,22)(H2,19,24,25);
    UERTXDNWFMBKLO-UHFFFAOYSA-N    		 Fc1cccc(c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(
    =O)(=O)N; c1cc(cc(c1)F)NC(=O)c2c(nc(s2)N
    c3ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3    		 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
    42627
    X6C
    CHEMBL3108878
    ZINC000095920951    		 4 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-11
    (21)20-9-14(22)6-15(20)17
    (23)19-7-12-2-4-13(5-3-12
    )16-8-18-10-24-16/h2-5,8,
    10,14-15,22H,6-7,9H2,1H3,
    (H,19,23)/t14-,15+/m1/s1;
    KFYARNZFJDIZMC-CABCVRRESA-N    		 CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2
    )c3ocnc3; CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2
    )c3cnco3)O; CC(=O)N1C[C@@H](C[C@H]1C(=O)
    NCc2ccc(cc2)c3cnco3)O; O=C(N1CC(O)CC1C(=
    O)NCc3ccc(c2ocnc2)cc3)C; CC(=O)N1C[CH](O
    )C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3    		 (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    42628
    X6D
    CHEMBL1083772    		 1 C28 H30 Br Cl N6 O InChI=1S/C28H30BrClN6O/c2
    9-24-17-31-28-25(26(24)36
    -11-9-34(10-12-36)18-21-3
    -7-23(30)8-4-21)32-27(33-
    28)22-5-1-20(2-6-22)19-35
    -13-15-37-16-14-35/h1-8,1
    7H,9-16,18-19H2,(H,31,32,
    33);
    IZRXRZKKTJHSGV-UHFFFAOYSA-N    		 Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34
    )c5ccc(CN6CCOCC6)cc5)cc1; Clc1ccc(cc1)CN
    6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCO
    CC5)CC6; c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3
    )c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl    		 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE;
    CTT137444
    42629
    X6E
    ZINC000001674864    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m1/s1;
    LBGMPMJSIJSELV-SSDOTTSWSA-N    		 CCC[C@](N)(CC)C(O)=O; CCC[C](N)(CC)C(O)=
    O; CCCC(CC)(C(=O)O)N; CCC[C@](CC)(C(=O)O
    )N; CCCC(N)(CC)C(=O)O    		 2-ethyl-D-norvaline
    42630
    X6G
    CHEMBL3622929
    ZINC000263620854    		 1 C20 H24 N6 O InChI=1S/C20H24N6O/c1-13-
    6-14(2)8-17(7-13)22-20-21
    -5-4-19(23-20)26-10-16(15
    (3)24-26)9-25-11-18(27)12
    -25/h4-8,10,18,27H,9,11-1
    2H2,1-3H3,(H,21,22,23);
    OQBGPKGYCQBCOV-UHFFFAOYSA-N    		 Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(
    C)n3)c1; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3
    )C)Nc4cc(cc(c4)C)C; Cc1cc(cc(c1)Nc2nccc(
    n2)n3cc(c(n3)C)CN4CC(C4)O)C    		 1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    42631
    X6H    		 0 C13 H14 N5 O8 P InChI=1S/C13H14N5O8P/c19-
    6-3-9(26-7(6)4-25-27(22,2
    3)24)18-5-14-10-11(18)16-
    13-15-8(20)1-2-17(13)12(1
    0)21/h1-2,5-7,9,19H,3-4H2
    ,(H,15,16,20)(H2,22,23,24
    )/t6-,7+,9+/m0/s1;
    NJGWJRXLEBYAKE-LKEWCRSYSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3C(=O)N4C=CC(=O)NC4=Nc23; c1nc2c(n1C3C
    C(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O
    ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3
    C(=O)N4C=CC(=O)NC4=Nc23; O=P(O)(O)OCC1OC
    (CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N=C4NC(=O)C=CN4C2=O    		 (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione
    42632
    X6I    		 1 C13 H20 N3 O7 P S InChI=1S/C13H20N3O7PS/c1-
    8-12(17)10(9(4-16-8)6-23-
    24(20,21)22)5-15-2-3-25-7
    -11(14)13(18)19/h4-5,11,1
    7H,2-3,6-7,14H2,1H3,(H,18
    ,19)(H2,20,21,22)/b15-5+/
    t11-/m0/s1;
    BWEPWNLQXWSAOF-QZSDQICDSA-N    		 Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)
    (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC
    [C@@H](C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=NCCSC[C@H](N)C(O)=O)c1O; Cc1ncc(CO[P
    ](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O; Cc
    1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N
    )O    		 S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
    42633
    X6J    		 1 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m1/s1;
    XDOKSTKEPWQDPB-BHYZAODMSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc
    3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; C(C(Cc1cccc2ccccc12)NC(OC(C)(C)
    C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    42634
    X6K
    CHEMBL573339
    DB17046
    ZINC000003963016    		 5 C19 H16 N4 O3 InChI=1S/C19H16N4O3/c24-1
    3-4-1-3-12(11-13)17-21-15
    -14-5-2-6-20-19(14)26-16(
    15)18(22-17)23-7-9-25-10-
    8-23/h1-6,11,24H,7-10H2;
    TUVCWJQQGGETHL-UHFFFAOYSA-N    		 n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
    ; c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CC
    OCC5; Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5nccc
    c5c4n2    		 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL;
    PI-103
    42635
    X6L
    CHEMBL3359158
    ZINC000223061276    		 1 C19 H15 N5 O2 S InChI=1S/C19H15N5O2S/c20-
    18-22-16-15(17(26)24-18)2
    1-19(23-16)27-10-14(25)13
    -8-6-12(7-9-13)11-4-2-1-3
    -5-11/h1-9H,10H2,(H4,20,2
    1,22,23,24,26);
    JPQMPGXXKRYOGX-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)n
    c2C(=O)N1; c1ccc(cc1)c2ccc(cc2)C(=O)CSc3
    [nH]c4c(n3)C(=O)NC(=N4)N; O=C(c2ccc(c1cc
    ccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4    		 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
    42636
    X6M    		 2 C52 H59 F4 N9 O7 S InChI=1S/C52H59F4N9O7S/c1
    -27-23-64(24-28(2)63(27)8
    )41-16-14-33(18-40(41)61-
    48(70)37-21-57-43(67)20-3
    8(37)52(54,55)56)36-17-34
    (13-15-39(36)53)47(69)58-
    22-44(68)62-46(51(5,6)7)5
    0(72)65-25-35(66)19-42(65
    )49(71)60-29(3)31-9-11-32
    (12-10-31)45-30(4)59-26-7
    3-45/h9-18,20-21,26-29,35
    ,42,46,66H,19,22-25H2,1-8
    H3,(H,57,67)(H,58,69)(H,6
    0,71)(H,61,70)(H,62,68)/t
    27-,28+,29-,35+,42-,46+/m
    0/s1;
    HBHSDSLZXDASLT-FLKKWHKHSA-N    		 C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C
    NC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=
    O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](
    C)c6ccc(cc6)c7scnc7C)C(C)(C)C; N1(C(C)CN
    (CC1C)c2ccc(cc2NC(C3=CNC(=O)C=C3C(F)(F)F
    )=O)c4c(ccc(c4)C(NCC(NC(C(=O)N7C(C(NC(C)
    c5ccc(cc5)c6scnc6C)=O)CC(O)C7)C(C)(C)C)=
    O)=O)F)C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC
    (=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C
    )NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(=
    O)C6=CNC(=O)C=C6C(F)(F)F)N7C[C@H](N([C@H
    ](C7)C)C)C)F)O; C[C@@H]1CN(C[C@H](C)N1C)
    c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4
    cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H
    ](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7sc
    nc7C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)C(C)N
    C(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=
    O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O)
    C=C6C(F)(F)F)N7CC(N(C(C7)C)C)C)F)O    		 N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide;
    Protac MS67
    42637
    X6N    		 0 C7 H15 O9 P InChI=1S/C7H15O9P/c1-14-6
    -4(9)5(16-17(11,12)13)3(2
    -8)15-7(6)10/h3-10H,2H2,1
    H3,(H2,11,12,13)/t3-,4+,5
    -,6+,7?/m1/s1;
    NLMCYSYQBJOKBW-MSPRSRQBSA-N    		 CO[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P](
    O)(O)=O)[C@@H]1O; COC1C(C(C(OC1O)CO)OP(=
    O)(O)O)O; CO[CH]1[CH](O)O[CH](CO)[CH](O[
    P](O)(O)=O)[CH]1O; CO[C@H]1[C@H]([C@@H](
    [C@H](OC1O)CO)OP(=O)(O)O)O    		 [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-yl] dihydrogen phosphate
    42638
    X6O    		 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)20(34-25(42)28(29,
    30)31)24(41)36-13-15-17(2
    7(15,4)5)18(36)22(39)33-1
    6(12-14-8-6-9-32-21(14)38
    )19(37)23(40)35-10-7-11-3
    5/h14-20,37H,6-13H2,1-5H3
    ,(H,32,38)(H,33,39)(H,34,
    42)/t14-,15-,16-,17-,18-,
    19+,20+/m0/s1;
    IAIXUKUDGNIVRC-ZYRLFZHTSA-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]3CCCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(
    C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)
    F)C(=O)NC(CC3CCCNC3=O)C(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]3CC
    CNC3=O)[C@@H](O)C(=O)N4CCC4)C2(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]3CCCNC3=O)[CH](O)
    C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O)NC(CC
    3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(
    NC(=O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42639
    X6P
    CHEMBL4162292    		 4 C12 H11 N O2 InChI=1S/C12H11NO2/c1-13-
    7-3-6-11(13)9-4-2-5-10(8-
    9)12(14)15/h2-8H,1H3,(H,1
    4,15);
    UIRGFNLTEWMULM-UHFFFAOYSA-N    		 Cn1cccc1c2cccc(c2)C(=O)O; Cn1cccc1c2cccc
    (c2)C(O)=O    		 3-(1-methylpyrrol-2-yl)benzoic acid
    42640
    X6Q    		 2 C24 H21 N O7 InChI=1S/C24H21NO7/c1-25-
    22(26)14-31-19-10-17(9-18
    (11-19)23(27)28)16-7-8-20
    (24(29)30)21(12-16)32-13-
    15-5-3-2-4-6-15/h2-12H,13
    -14H2,1H3,(H,25,26)(H,27,
    28)(H,29,30);
    MQPAJUHCROZLSV-UHFFFAOYSA-N    		 O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2cccc
    c2)c(cc1)C(=O)O; CNC(=O)COc1cc(cc(c1)C(=
    O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O; CNC(=O
    )COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)
    c2)C(O)=O    		 (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
    42641
    X6R    		 4 C16 H11 F N4 InChI=1S/C16H11FN4/c17-13
    -2-1-11-8-20-15(7-12(11)1
    6(13)18)21-6-4-10-3-5-19-
    9-14(10)21/h1-9H,18H2;
    KAXAUWZJVWGFDO-UHFFFAOYSA-N    		 Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34; Nc1c2
    cc(ncc2ccc1F)n1ccc2ccncc21; c1cc(c(c2c1c
    nc(c2)n3ccc4c3cncc4)N)F    		 6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-amine
    42642
    X6S    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m0/s1;
    XDOKSTKEPWQDPB-XDFJSJKPSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; C(C(=O)NCCCc1cnccc1)(C
    c2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)(
    C)C)=O; CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1
    cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc
    4; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc
    1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    42643
    X6T    		 1 C30 H46 F3 N5 O6 InChI=1S/C30H46F3N5O6/c1-
    27(2,3)21(36-26(44)30(31,
    32)33)25(43)38-12-16-18(2
    9(16,6)7)19(38)23(41)35-1
    7(11-15-9-8-10-34-22(15)4
    0)20(39)24(42)37-13-28(4,
    5)14-37/h15-21,39H,8-14H2
    ,1-7H3,(H,34,40)(H,35,41)
    (H,36,44)/t15-,16-,17-,18
    -,19-,20+,21+/m0/s1;
    KOJLJTKYOSKMNV-YTNBPZCUSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]
    2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH
    ](O)C(=O)N4CC(C)(C)C4)C2(C)C; CC1(CN(C1)
    C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C)
    CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C; C
    C1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC
    2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN
    3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)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]3CC
    CNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C
    ; CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O
    )N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F
    )F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42644
    X6U    		 1 C21 H20 N2 O4 S InChI=1S/C21H20N2O4S/c1-1
    2(2)16-5-4-6-17-18(20(21(
    24)25)23-19(16)17)13-7-8-
    14(11-28(3,26)27)15(9-13)
    10-22/h4-9,12,23H,11H2,1-
    3H3,(H,24,25);
    HXAVAVWRQUMWIV-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(
    =O)(=O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O
    )=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N    		 3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42645
    X6V    		 2 C33 H40 N4 O3 S InChI=1S/C33H40N4O3S/c1-3
    3(2,3)40-32(39)37-27(20-2
    6-22-36-29-16-8-7-15-28(2
    6)29)23-41-30(19-24-11-5-
    4-6-12-24)31(38)35-18-10-
    14-25-13-9-17-34-21-25/h4
    -9,11-13,15-17,21-22,27,3
    0,36H,10,14,18-20,23H2,1-
    3H3,(H,35,38)(H,37,39)/t2
    7-,30+/m0/s1;
    UPIUQMILMIDZJI-BHBYDHKZSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H
    ](Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)O
    C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc
    2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(C)OC(=O
    )NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O
    )NCCCc4cccnc4; C(SCC(Cc2c1c(cccc1)nc2)NC
    (OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4cccc
    c4    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    42646
    X6W
    ZINC000012370327    		 1 C12 H15 N3 InChI=1S/C12H15N3/c1-13-9
    -11-8-12(14-15(11)2)10-6-
    4-3-5-7-10/h3-8,13H,9H2,1
    -2H3;
    QFUHILGXHQHXHY-UHFFFAOYSA-N    		 CNCc1cc(nn1C)c2ccccc2; n2c(c1ccccc1)cc(n
    2C)CNC    		 methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine
    42647
    X6X
    ZINC000003861074    		 9 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-DVKNGEFBSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H]([
    C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C(OC(
    C(C1O)N)O)CO; N[C@H]1[C@@H](O)O[C@H](CO)
    [C@H](O)[C@@H]1O    		 2-amino-2-deoxy-alpha-D-galactopyranose;
    alpha-D-galactosamine;
    2-amino-2-deoxy-alpha-D-galactose;
    2-amino-2-deoxy-D-galactose;
    2-amino-2-deoxy-galactose
    42648
    X6Y    		 19 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-3(
    7)4(8)5(6(9)13-2)14-15(10
    ,11)12/h2-9H,1H3,(H,10,11
    ,12)/t2-,3+,4+,5-,6+/m0/s
    1;
    CRKVWMQHXZHLCV-SXUWKVJYSA-N    		 CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O; C[C@@H]
    1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)
    [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@
    H](O1)O)OS(=O)(=O)O)O)O; C1(C)C(O)C(C(C(
    O1)O)OS(=O)(O)=O)O; C[CH]1O[CH](O)[CH](O
    [S](O)(=O)=O)[CH](O)[CH]1O    		 2-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-2-O-sulfo-alpha-L-galactopyranose
    42649
    X6Z    		 0 C7 H15 O9 P InChI=1S/C7H15O9P/c1-14-6
    -5(9)4(8)3(16-7(6)10)2-15
    -17(11,12)13/h3-10H,2H2,1
    H3,(H2,11,12,13)/t3-,4-,5
    +,6+,7+/m1/s1;
    KJZYYYMWKHTJAM-VEIUFWFVSA-N    		 CO[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O
    )[CH]1O; CO[C@H]1[C@H]([C@@H]([C@H](OC1O
    )COP(=O)(O)O)O)O; COC1C(C(C(OC1O)COP(=O)
    (O)O)O)O; CO[C@@H]1[C@@H](O)O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@@H]1O    		 [(2~{R},3~{S},4~{S},5~{S})-5-methoxy-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate
    42650
    X70    		 1 C28 H40 F5 N5 O6 InChI=1S/C28H40F5N5O6/c1-
    25(2,3)19(36-24(44)28(31,
    32)33)23(43)38-10-14-16(2
    6(14,4)5)17(38)21(41)35-1
    5(9-13-7-6-8-34-20(13)40)
    18(39)22(42)37-11-27(29,3
    0)12-37/h13-19,39H,6-12H2
    ,1-5H3,(H,34,40)(H,35,41)
    (H,36,44)/t13-,14-,15-,16
    -,17-,18+,19+/m0/s1;
    GUMSXYQAJLBYRA-UYYZUGKPSA-N    		 CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N
    3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F
    )C(C)(C)C; 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]3CCCNC3=O)[C@H](C(=O)N4CC(
    C4)(F)F)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]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F)
    (F)C4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)
    (C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC3=O)
    C(C(=O)N4CC(C4)(F)F)O)C; CC(C)(C)[CH](NC
    (=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O
    )N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(F
    )(F)C4)C2(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42651
    X71    		 1 C32 H41 N3 O3 S InChI=1S/C32H41N3O3S/c1-3
    2(2,3)38-31(37)35-29(21-2
    6-14-8-5-9-15-26)24-39-23
    -28(20-25-12-6-4-7-13-25)
    30(36)34-19-11-17-27-16-1
    0-18-33-22-27/h4-10,12-16
    ,18,22,28-29H,11,17,19-21
    ,23-24H2,1-3H3,(H,34,36)(
    H,35,37)/t28-,29-/m0/s1;
    BNWPKAULGXNAGV-VMPREFPWSA-N    		 C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(O
    C(C)(C)C)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C
    @@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)N
    CCCc3cccnc3; CC(C)(C)OC(=O)N[CH](CSC[CH]
    (Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3;
    CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc
    2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=O)N[C@H
    ](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)C
    c3ccccc3    		 tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    42652
    X72
    ZINC000095920637    		 1 C12 H10 Cl N5 O3 InChI=1S/C12H10ClN5O3/c13
    -9-2-10(17-5-7-3-15-6-16-
    4-7)8(12(14)19)1-11(9)18(
    20)21/h1-4,6,17H,5H2,(H2,
    14,19);
    LHAHDJVJZXCZNC-UHFFFAOYSA-N    		 [O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)
    N)c2; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc
    nc2)C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cncnc
    2)[N+]([O-])=O    		 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
    42653
    X73
    ZINC000095920674    		 1 C13 H11 Cl N4 O3 InChI=1S/C13H11ClN4O3/c14
    -12-4-1-8(7-17-12)6-16-11
    -3-2-9(18(20)21)5-10(11)1
    3(15)19/h1-5,7,16H,6H2,(H
    2,15,19);
    RLTGDIGMSOHYGA-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc
    2)Cl; NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]
    ([O-])=O; Clc1ncc(cc1)CNc2ccc([N+]([O-])
    =O)cc2C(=O)N    		 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    42654
    X74    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m1/s1;
    XDOKSTKEPWQDPB-XLJNKUFUSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@H](Cc1ccc
    c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4c
    ccnc4; CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc
    2ccccc2)Cc3cccc4c3cccc4)=O)(C)C    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    42655
    X75
    ZINC000095920788    		 1 C13 H10 Cl2 N4 O3 InChI=1S/C13H10Cl2N4O3/c1
    4-9-4-10(8(13(16)20)3-11(
    9)19(21)22)17-5-7-1-2-12(
    15)18-6-7/h1-4,6,17H,5H2,
    (H2,16,20);
    JGCFEPVKTSZCHG-UHFFFAOYSA-N    		 Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc
    2)[N+]([O-])=O; c1cc(ncc1CNc2cc(c(cc2C(=
    O)N)[N+](=O)[O-])Cl)Cl    		 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    42656
    X76    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c14-13
    (17)11-5-1-2-6-12(11)16-9
    -10-4-3-7-15-8-10/h1-8,16
    H,9H2,(H2,14,17);
    DWAAUQSYDGHPKE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)NCc2cccnc2; NC(=O)c1cc
    ccc1NCc2cccnc2; O=C(N)c2c(NCc1cccnc1)ccc
    c2    		 2-[(pyridin-3-ylmethyl)amino]benzamide
    42657
    X77    		 25 C27 H33 N5 O2 InChI=1S/C27H33N5O2/c1-27
    (2,3)20-11-13-22(14-12-20
    )32(26(34)23-17-29-18-30-
    23)24(19-8-7-15-28-16-19)
    25(33)31-21-9-5-4-6-10-21
    /h7-8,11-18,21,24H,4-6,9-
    10H2,1-3H3,(H,29,30)(H,31
    ,33)/t24-/m1/s1;
    MUNFBYOTGGMQOS-XMMPIXPASA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O
    )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc
    nc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4; C(=O
    )(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)
    (C)C)cc3)c4cncn4; CC(C)(C)c1ccc(cc1)N([C
    @@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH
    ]cn4    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
    42658
    X78    		 1 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c1-1
    0(2)12-6-4-7-13-16(18(20(
    26)27)24-17(12)13)14-8-5-
    9-15-19(14)28-21(23-15)22
    -11(3)25/h4-10,24H,1-3H3,
    (H,26,27)(H,22,23,25);
    HEFVFNSNKMPULT-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC(
    =O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3cccc4nc(NC(C)=O)sc34    		 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42659
    X79    		 2 C5 H6 O2 S InChI=1S/C5H6O2S/c1-2-3-8
    -4-5(6)7/h1H,3-4H2,(H,6,7
    );
    WXNYAIXZMBIHNB-UHFFFAOYSA-N    		 OC(=O)CSCC#C; C#CCSCC(=O)O; O=C(O)CSCC#C (Prop-2-ynylthio)acetic acid
    42660
    X7A
    ZINC000206367211    		 10 C13 H28 B N2 O5 InChI=1S/C13H28BN2O5/c15-
    13(12(17)18,6-2-3-8-14(19
    ,20)21)7-11-16-9-4-1-5-10
    -16/h19-21H,1-11,15H2,(H,
    17,18)/q-1/t13-/m1/s1;
    SCRPJEVETAWLOZ-CYBMUJFWSA-N    		 [B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O;
    [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)
    (O)O; N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)
    C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1
    )C(O)=O; O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](
    O)(O)O    		 [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    42661
    X7B
    CHEMBL5266997    		 4 C28 H36 B N2 O11 S InChI=1S/C28H36BN2O11S/c1
    -17(2)14-31(43(37,38)19-8
    -9-22-21(13-19)26(33)42-2
    9(22,35)36)15-24(32)23(12
    -18-6-4-3-5-7-18)30-28(34
    )41-25-16-40-27-20(25)10-
    11-39-27/h3-9,13,17,20,23
    -25,27,32,35-36H,10-12,14
    -16H2,1-2H3,(H,30,34)/q-1
    /t20-,23-,24+,25-,27+/m0/
    s1;
    YAKWEBDNMFOPCT-AYENOPNPSA-N    		 [B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(C[C@H]
    ([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[
    C@H]4CCO5)O)CC(C)C)(O)O; CC(C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C
    H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O
    )O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=
    O)c4ccc5c(c4)C(=O)O[B-]5(O)O; [B-]1(c2cc
    c(cc2C(=O)O1)S(=O)(=O)N(CC(C)C)CC(C(Cc3c
    cccc3)NC(=O)OC4COC5C4CCO5)O)(O)O    		 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
    42662
    X7C    		 2 C12 H5 Cl F2 N2 S InChI=1S/C12H5ClF2N2S/c13
    -6-4-9-12(16-5-18-9)17-11
    (6)10-7(14)2-1-3-8(10)15/
    h1-5H;
    GXXFOBBMWYBHKQ-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)c2c(cc3c(n2)ncs3)Cl)F; Fc1
    cccc(F)c1c2nc3ncsc3cc2Cl    		 5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine
    42663
    X7D    		 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m0/s1;
    XDOKSTKEPWQDPB-CDZUIXILSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](
    Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)
    NCCCc4cccnc4; CC(C)(C)OC(=O)N[C@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC
    (C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    42664
    X7E
    ZINC000103560887    		 2 C19 H18 F2 N2 O2 S InChI=1S/C19H18F2N2O2S/c1
    -10-16(18(25)12-6-7-14(20
    )15(21)9-12)17(22-19(26)2
    3(10)2)11-4-3-5-13(24)8-1
    1/h3-9,17-18,24-25H,1-2H3
    ,(H,22,26)/t17-,18+/m1/s1;
    WGZRWWKQRQTPSR-MSOLQXFVSA-N    		 CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S
    )c3cccc(O)c3)C; CN1C(=C([C@@H](O)c2ccc(F
    )c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C; S=C2N
    C(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F
    )c3; CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3c
    cc(c(c3)F)F)O; CC1=C([C@H](NC(=S)N1C)c2c
    ccc(c2)O)[C@H](c3ccc(c(c3)F)F)O    		 (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE;
    (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
    42665
    X7F    		 1 C10 H6 O4 InChI=1S/C10H6O4/c11-5-1-
    2-6(12)10-8(14)4-3-7(13)9
    (5)10/h1-4,11-12H;
    RQNVIKXOOKXAJQ-UHFFFAOYSA-N    		 c1cc(c2c(c1O)C(=O)C=CC2=O)O; Oc1ccc(O)c2
    C(=O)C=CC(=O)c12    		 5,8-bis(oxidanyl)naphthalene-1,4-dione
    42666
    X7G
    CHEMBL3622959
    ZINC000169709013    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-13-
    15(9-27-11-17(29)12-27)10
    -28(25-13)19-5-6-21-20(24
    -19)23-16-3-4-18-14(7-16)
    8-22-26(18)2/h3-8,10,17,2
    9H,9,11-12H2,1-2H3,(H,21,
    23,24);
    FFTGDASJRVPWKO-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)C
    N5CC(C5)O; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)
    C3)C)Nc5cc4cnn(c4cc5)C; Cn1ncc2cc(Nc3ncc
    c(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12    		 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    42667
    X7H
    CHEMBL5287201    		 2 C29 H38 Cl N3 O8 S InChI=1S/C29H38ClN3O8S/c1
    -19(2)16-33(42(37,38)22-1
    0-8-21(9-11-22)31-27(35)1
    5-30)17-25(34)24(14-20-6-
    4-3-5-7-20)32-29(36)41-26
    -18-40-28-23(26)12-13-39-
    28/h3-11,19,23-26,28,34H,
    12-18H2,1-2H3,(H,31,35)(H
    ,32,36)/t23-,24-,25+,26-,
    28+/m0/s1;
    WHBOWVZTONSXMQ-NLMMERCGSA-N    		 ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(
    O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC(C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    NC(=O)CCl; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(NC(=O)CCl)cc4; CC(C)CN(C[
    CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3
    OCC[CH]23)[S](=O)(=O)c4ccc(NC(=O)CCl)cc4
    ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2
    CCO3)O)S(=O)(=O)c4ccc(cc4)NC(=O)CCl    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    42668
    X7I    		 1 C23 H23 N7 O5 InChI=1S/C23H23N7O5/c31-1
    8-16(10-34-23(33)25-6-5-1
    3-9-26-15-4-2-1-3-14(13)1
    5)35-22(19(18)32)30-12-27
    -17-20-24-7-8-29(20)11-28
    -21(17)30/h1-4,7-9,11-12,
    16,18-19,22,26,31-32H,5-6
    ,10H2,(H,25,33)/t16-,18-,
    19-,22-/m1/s1;
    PDQVMZAZVYVBOK-WGQQHEPDSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4ncn6c5ncc6)O)O; c1ccc2c(c1)c(c[
    nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H]
    (O3)n4cnc5c4ncn6c5ncc6)O)O; O[CH]1[CH](O
    )[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n
    4cnc5c6nccn6cnc45; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4c
    nc5c6nccn6cnc45    		 [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    42669
    X7J    		 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m1/s1;
    BOLACONGUVQQHM-VSGBNLITSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc
    1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3; C(C(C
    c1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cncc
    c2)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C@H](Cc
    1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccc
    nc3    		 tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    42670
    X7K    		 2 C4 H5 N O2 S InChI=1S/C4H5NO2S/c5-1-2-
    8-3-4(6)7/h2-3H2,(H,6,7);
    JRRFRAHROZUYJH-UHFFFAOYSA-N    		 O=C(O)CSCC#N; OC(=O)CSCC#N; C(C#N)SCC(=O
    )O    		 2-(Cyanomethylthio)acetic acid
    42671
    X7L    		 1 C27 H35 F N4 O3 S2 InChI=1S/C27H35FN4O3S2/c1
    -32(2)24-10-6-5-9-22(24)2
    9-19-11-14-26(21(28)15-19
    )37(33,34)31-27-30-23-13-
    12-20(16-25(23)36-27)35-1
    7-18-7-3-4-8-18/h11-16,18
    ,22,24,29H,3-10,17H2,1-2H
    3,(H,30,31)/t22-,24-/m0/s
    1;
    DYROPBGPVFEZHO-UPVQGACJSA-N    		 CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O
    )(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5; CN(C)[CH
    ]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3s
    c4cc(OCC5CCCC5)ccc4n3; CN(C)C1CCCCC1Nc1c
    cc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1C
    CCC1; CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c
    2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3;
    CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3n
    c4ccc(cc4s3)OCC5CCCC5    		 N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
    42672
    X7M    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m0/s1;
    BOLACONGUVQQHM-NSOVKSMOSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; C(C(C(=O)NCCCc
    1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3
    ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(C
    c2ccccc2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=
    O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2c
    ccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](C
    c1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3c
    ccnc3    		 tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    42673
    X7N
    CHEMBL2133556
    ZINC000020224140    		 4 C26 H28 F3 N3 O2 InChI=1S/C26H28F3N3O2/c1-
    19-23(25(33)30-22-10-5-9-
    21(17-22)26(27,28)29)18-2
    4(20-7-3-2-4-8-20)32(19)1
    2-6-11-31-13-15-34-16-14-
    31/h2-5,7-10,17-18H,6,11-
    16H2,1H3,(H,30,33);
    NCZYSQOTAYFTNM-UHFFFAOYSA-N    		 Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(
    F)(F)F)c4ccccc4; FC(F)(F)c1cc(ccc1)NC(=O
    )c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C; Cc1c(c
    c(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4
    )C(F)(F)F    		 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
    42674
    X7O
    DB03184
    ZINC000033821558    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-3-2
    -4(7)8-5(3)6(9)10/h3-5,8H
    ,2,7H2,1H3,(H,9,10)/t3-,4
    -,5-/m1/s1;
    ZELPFFKOULVLMW-UOWFLXDJSA-N    		 C[CH]1C[CH](N)N[CH]1C(O)=O; C[C@@H]1C[C@
    @H](N[C@H]1C(=O)O)N; CC1CC(NC1C(=O)O)N;
    C[C@@H]1C[C@H](N)N[C@H]1C(O)=O; O=C(O)C1
    NC(N)CC1C    		 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
    42675
    X7P    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m1/s1;
    BOLACONGUVQQHM-IZLXSDGUSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1
    ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; CC(C
    )(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2c
    cccc2)C(=O)NCCCc3cccnc3; C(SC(C(NCCCc1cn
    ccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C
    )C)=O    		 tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    42676
    X7Q    		 2 C5 H8 O2 S InChI=1S/C5H8O2S/c1-2-3-8
    -4-5(6)7/h2H,1,3-4H2,(H,6
    ,7);
    BLSMRHBHPHGMSV-UHFFFAOYSA-N    		 C=CCSCC(=O)O; OC(=O)CSCC=C; O=C(O)CSCC=C (Allylthio)acetic acid
    42677
    X7R
    CHEMBL5094715    		 1 C25 H29 Cl2 F N2 O4 S InChI=1S/C25H29Cl2FN2O4S/
    c1-15(18-9-19(26)11-20(27
    )10-18)30-7-5-16(6-8-30)1
    4-34-24-13-23(28)22(12-21
    (24)17-3-4-17)25(31)29-35
    (2,32)33/h9-13,15-17H,3-8
    ,14H2,1-2H3,(H,29,31)/t15
    -/m0/s1;
    SXOAHIZWCZOILH-HNNXBMFYSA-N    		 CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2
    C2CC2)C(=O)NS(C)(=O)=O)CC1; C[C@@H](c1cc
    (cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4
    )C(=O)NS(=O)(=O)C)F; CC(c1cc(cc(c1)Cl)Cl
    )N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)
    (=O)C)F; C[CH](N1CCC(CC1)COc2cc(F)c(cc2C
    3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
    ; C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C
    (=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4    		 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
    42678
    X7T    		 1 C24 H29 F2 N5 O3 InChI=1S/C24H29F2N5O3/c1-
    15(32)31-10-6-20-21(13-31
    )28-23(27-17-7-11-33-14-1
    7)24(29-20)30-8-4-18(5-9-
    30)34-22-3-2-16(25)12-19(
    22)26/h2-3,12,17-18H,4-11
    ,13-14H2,1H3,(H,27,28)/t1
    7-/m1/s1;
    HSWVJQBEXRKOBZ-QGZVFWFLSA-N    		 CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(c
    c4F)F)N[C@@H]5CCOC5)C1; Fc1ccc(OC2CCN(CC
    2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1;
    CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)
    c(N[C@@H]5CCOC5)nc2C1; CC(=O)N1CCc2c(nc(
    c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)NC5CCOC5)C1
    ; CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F
    )c(N[CH]5CCOC5)nc2C1    		 1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
    42679
    X7V
    CHEMBL5206501    		 1 C32 H27 N3 O3 InChI=1S/C32H27N3O3/c1-23
    (24-10-4-2-5-11-24)34-31(
    36)30(27-14-8-20-33-22-27
    )35(32(37)29-15-9-21-38-2
    9)28-18-16-26(17-19-28)25
    -12-6-3-7-13-25/h2-23,30H
    ,1H3,(H,34,36)/t23-,30+/m
    0/s1;
    RYGJIKURQDMMQZ-YUDQIZAISA-N    		 C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N
    (c3ccc(cc3)c4ccccc4)C(=O)c5ccco5; CC(c1c
    cccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccc
    cc4)C(=O)c5ccco5; c5(C(N(C(=O)c1ccco1)c3
    ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cncc
    c5; C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2
    ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5; C[CH
    ](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3
    ccccc3)c4cccnc4)c5ccccc5    		 N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
    42680
    X7W    		 1 C25 H26 Cl F4 N5 O2 S InChI=1S/C25H26ClF4N5O2S/
    c1-35(2)22-11-16(15-4-3-5
    -17(10-15)25(28,29)30)6-7
    -20(22)33-21-13-19(27)23(
    12-18(21)26)38(36,37)34-2
    4-8-9-31-14-32-24/h3-5,8-
    10,12-14,16,20,22,33H,6-7
    ,11H2,1-2H3,(H,31,32,34)/
    t16-,20-,22-/m0/s1;
    SIZNYQOMIBVCNQ-BUKVSMQUSA-N    		 O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(
    C)C)c2cccc(c2)C(F)(F)F)cc1F; CN(C)C1CC(C
    CC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4
    cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC[C
    @@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)
    c4cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC
    [C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F; CN(C)[CH]1C[CH](
    CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F    		 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide
    42681
    X7X    		 1 C28 H32 N6 O4 InChI=1S/C28H32N6O4/c35-2
    7(19-3-4-23-25(9-19)31-32
    -30-23)33-12-21-14-34(15-
    22(21)13-33)28(36)20-10-2
    4(18-1-2-18)29-26(11-20)3
    8-16-17-5-7-37-8-6-17/h3-
    4,9-11,17-18,21-22H,1-2,5
    -8,12-16H2,(H,30,31,32);
    YMCWUEVNKWTDOD-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(n
    c(c5)OCC6CCOCC6)C7CC7)nn[nH]2; O=C(N1C[C
    H]2CN(C[CH]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c
    3)C5CC5)c6ccc7[nH]nnc7c6; O=C(N1C[C@H]2C
    N(C[C@@H]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)
    C5CC5)c6ccc7[nH]nnc7c6; O=C(c1ccc2[NH]nn
    c2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)
    nc(c1)C1CC1; c1cc2c(cc1C(=O)N3C[C@H]4CN(
    C[C@@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7
    CC7)nn[nH]2    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
    42682
    X7Y
    CHEMBL1673039
    ZINC000066066276    		 2 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-29
    -11-13-32(14-12-29)17-9-1
    0-19(22(15-17)34-4)27-25-
    26-16-21-23(28-25)30(2)20
    -8-6-5-7-18(20)24(33)31(2
    1)3/h5-10,15-16H,11-14H2,
    1-4H3,(H,26,27,28);
    DDTPGANIPBKTNU-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c
    3n2)N5CCN(C)CC5; n3c(Nc2c(cc(N1CCN(C)CC1
    )cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5; CN
    1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5c
    cccc5C(=O)N4C)C    		 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42683
    X80    		 1 C27 H34 Cl F2 N3 O4 S InChI=1S/C27H34ClF2N3O4S/
    c1-33(2)24-10-6-5-9-23(24
    )31-18-11-12-26(22(30)13-
    18)38(35,36)32-27(34)19-1
    4-20(28)25(15-21(19)29)37
    -16-17-7-3-4-8-17/h11-15,
    17,23-24,31H,3-10,16H2,1-
    2H3,(H,32,34)/t23-,24-/m0
    /s1;
    ONUSAXHNRAIZSE-ZEQRLZLVSA-N    		 CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(=
    O)c1cc(Cl)c(OCC2CCCC2)cc1F; CN(C)[C@H]1C
    CCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c
    3cc(c(cc3F)OCC4CCCC4)Cl; CN(C)C1CCCCC1Nc
    2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)O
    CC4CCCC4)Cl; CN(C)[C@H]1CCCC[C@@H]1Nc2cc
    c(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4
    CCCC4)cc3F; CN(C)[CH]1CCCC[CH]1Nc2ccc(c(
    F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC
    4)cc3F    		 5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
    42684
    X81    		 0 C39 H74 O8 P InChI=1S/C39H75O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h18,20,37H,3-17,19,2
    1-36H2,1-2H3,(H2,42,43,44
    )/p-1/t37-/m1/s1;
    HHMKVXGZZUOMHM-DIPNUNPCSA-M    		 O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCC
    CC)COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=
    O)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCC=
    CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCC=CCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]
    (O)([O-])=O)OC(=O)CCCCCCCC=CCCCCCCCC    		 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
    42685
    X82    		 1 C25 H28 F3 N5 O3 InChI=1S/C25H28F3N5O3/c26
    -25(27,28)36-20-5-1-16(2-
    6-20)3-8-23(34)32-11-9-18
    -14-33(15-19(18)10-12-32)
    24(35)17-4-7-21-22(13-17)
    30-31-29-21/h1-3,5-6,8,17
    -19H,4,7,9-15H2,(H,29,30,
    31);
    VTBKQXLQPRMVAZ-UHFFFAOYSA-N    		 c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)C4
    CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1c
    cc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)[C
    H]4CCc5[nH]nnc5C4)cc1; FC(F)(F)Oc1ccc(/C
    =C/C(=O)N2CC[C@H]3CN(C[C@H]3CC2)C(=O)[C@
    @H]4CCc5[nH]nnc5C4)cc1; c1cc(ccc1/C=C/C(
    =O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)[C@@H]
    4CCc5c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1
    ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)C
    1CCc2[NH]nnc2C1    		 (2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    42686
    X83    		 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14+,15+,16+,17+,18-
    ,19-/m1/s1;
    RMJXELKXXMTVDO-JXBLTTDBSA-N    		 C[C@H](CC[C@@H]([C@H](C(=O)NC)O)NC(=O)[C
    @@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C
    )C)NC(=O)OC)F; CNC(=O)[CH](O)[CH](CC[CH]
    (C)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH
    ](NC(=O)OC)C(C)(C)C; CC(CCC(C(C(=O)NC)O)
    NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O)
    OC)F; CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCC
    C2CN1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[C
    @H](O)[C@H](CC[C@@H](C)F)NC(=O)[C@@H]1[C
    @H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    42687
    X84
    ZINC000095920786    		 1 C16 H19 N5 O4 InChI=1S/C16H19N5O4/c17-1
    6(23)12-7-15(21(24)25)14(
    19-5-2-6-22)8-13(12)20-10
    -11-3-1-4-18-9-11/h1,3-4,
    7-9,19-20,22H,2,5-6,10H2,
    (H2,17,23);
    IFKSVNMHRIABRM-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O
    -])=O; [O-][N+](=O)c2c(NCCCO)cc(NCc1cccn
    c1)c(C(=O)N)c2; c1cc(cnc1)CNc2cc(c(cc2C(
    =O)N)[N+](=O)[O-])NCCCO    		 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42688
    X85
    ZINC000095920785    		 1 C20 H26 N6 O4 InChI=1S/C20H26N6O4/c21-2
    0(27)16-11-19(26(28)29)18
    (23-5-2-6-25-7-9-30-10-8-
    25)12-17(16)24-14-15-3-1-
    4-22-13-15/h1,3-4,11-13,2
    3-24H,2,5-10,14H2,(H2,21,
    27);
    CJWWRAGBHVIPTP-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-
    ])NCCCN3CCOCC3; NC(=O)c1cc(c(NCCCN2CCOCC
    2)cc1NCc3cccnc3)[N+]([O-])=O; [O-][N+](=
    O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOC
    C3    		 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42689
    X86
    ZINC000095921343    		 1 C17 H21 N5 O4 InChI=1S/C17H21N5O4/c1-26
    -7-3-6-20-15-9-14(21-11-1
    2-4-2-5-19-10-12)13(17(18
    )23)8-16(15)22(24)25/h2,4
    -5,8-10,20-21H,3,6-7,11H2
    ,1H3,(H2,18,23);
    IRKLIGPGIXNXTP-UHFFFAOYSA-N    		 COCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2
    cccnc2; [O-][N+](=O)c2c(NCCCOC)cc(NCc1cc
    cnc1)c(C(=O)N)c2; COCCCNc1cc(NCc2cccnc2)
    c(cc1[N+]([O-])=O)C(N)=O    		 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42690
    X87
    ZINC000095920784    		 1 C16 H20 N6 O3 InChI=1S/C16H20N6O3/c17-4
    -2-6-20-14-8-13(21-10-11-
    3-1-5-19-9-11)12(16(18)23
    )7-15(14)22(24)25/h1,3,5,
    7-9,20-21H,2,4,6,10,17H2,
    (H2,18,23);
    RAPSXQPDFJOVLN-UHFFFAOYSA-N    		 NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C
    (N)=O; c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+]
    (=O)[O-])NCCCN; [O-][N+](=O)c2c(NCCCN)cc
    (NCc1cccnc1)c(C(=O)N)c2    		 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42691
    X88
    CHEMBL2137768    		 1 C12 H11 N5 O3 InChI=1S/C12H11N5O3/c13-1
    2(18)10-5-9(17(19)20)1-2-
    11(10)16-7-8-6-14-3-4-15-
    8/h1-6,16H,7H2,(H2,13,18);
    PNGOOMNEARANOE-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
    ; [O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)
    c2; NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])
    =O    		 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
    42692
    X89
    CHEMBL368348
    ZINC000000896740    		 1 C18 H14 Cl4 N2 O InChI=1S/C18H14Cl4N2O/c19
    -13-2-1-12(16(21)7-13)10-
    25-18(9-24-6-5-23-11-24)1
    5-4-3-14(20)8-17(15)22/h1
    -8,11,18H,9-10H2/t18-/m0/
    s1;
    BYBLEWFAAKGYCD-SFHVURJKSA-N    		 Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
    )c(Cl)c1; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(
    Cl)cc3Cl)c(Cl)c1; c1cc(c(cc1Cl)Cl)COC(Cn
    2ccnc2)c3ccc(cc3Cl)Cl; c1cc(c(cc1Cl)Cl)C
    O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl; Clc1ccc
    (c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3    		 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    42693
    X8A
    ZINC000206367263    		 5 C14 H30 B N2 O5 InChI=1S/C14H30BN2O5/c1-1
    6-14(13(18)19,7-3-4-9-15(
    20,21)22)8-12-17-10-5-2-6
    -11-17/h16,20-22H,2-12H2,
    1H3,(H,18,19)/q-1/t14-/m1
    /s1;
    XUSDRKPOXSYXRQ-CQSZACIVSA-N    		 CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=
    O; O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)
    O; CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O
    )=O; [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N
    C)(O)(O)O; [B-](CCCCC(CCN1CCCCC1)(C(=O)O
    )NC)(O)(O)O    		 [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    42694
    X8B    		 2 C14 H15 N2 O7 P InChI=1S/C14H15N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h3-5,15,17H
    ,2,6H2,1H3,(H,18,19)(H2,2
    0,21,22)/b8-3+,15-12+;
    NSAJRPMHFRLIPA-LEGHTLSWSA-N    		 [H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=
    O)(O)O)C(=O)O; Cc1ncc(CO[P](O)(O)=O)c(C=
    C2CC(=CC2=N)C(O)=O)c1O; Oc1c(\C=C2/CC(=C
    C2=N)C(=O)O)c(cnc1C)COP(=O)(O)O; Cc1c(c(
    c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O
    ; Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=
    N)C(O)=O)c1O    		 (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid;
    3-Amino-4-fluorocyclopentenecarboxylic Acid
    42695
    X8C    		 6 C23 H19 Cl4 N5 O3 InChI=1S/C23H19Cl4N5O3/c2
    4-13-3-1-4-14(25)18(13)21
    (33)30-17-11-32(23(35)19-
    15(26)5-2-6-16(19)27)31-2
    0(17)22(34)29-12-7-9-28-1
    0-8-12/h1-6,11-12,28H,7-1
    0H2,(H,29,34)(H,30,33);
    NFMDNCVFXJZSGE-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3CCNC
    C3)C(=O)c4c(Cl)cccc4Cl; c1cc(c(c(c1)Cl)C
    (=O)Nc2cn(nc2C(=O)NC3CCNCC3)C(=O)c4c(ccc
    c4Cl)Cl)Cl    		 1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]-N-piperidin-4-yl-pyrazole-3-carboxamide;
    4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide
    42696
    X8D
    CHEMBL487274
    ZINC000045498142    		 1 C11 H9 N3 O InChI=1S/C11H9N3O/c1-7-6-
    10-12-13-11(15)14(10)9-5-
    3-2-4-8(7)9/h2-6H,1H3,(H,
    13,15);
    VPUMZLVLKCMKFQ-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cccc3; CC1=CC2=NNC(
    =O)N2c3ccccc13; O=C1N2c3c(C(=CC2=NN1)C)c
    ccc3    		 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    42697
    X8E
    CHEMBL1223458
    ZINC000038527076    		 1 C16 H12 N4 O InChI=1S/C16H12N4O/c1-10-
    8-15-18-19-16(21)20(15)14
    -9-12(2-3-13(10)14)11-4-6
    -17-7-5-11/h2-9H,1H3,(H,1
    9,21);
    PKZCGWBROCHAKF-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4; O=
    C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4; CC
    1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4    		 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    42698
    X8F    		 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14-,15-,16-,17-,18+
    ,19+/m0/s1;
    RMJXELKXXMTVDO-UYYZUGKPSA-N    		 CNC(=O)[CH](O)[CH](CC[CH](C)F)NC(=O)[CH]
    1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C)
    (C)C; CNC(=O)[C@H](O)[C@H](CC[C@H](C)F)N
    C(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H
    ](NC(=O)OC)C(C)(C)C; C[C@@H](CC[C@@H]([C
    @H](C(=O)NC)O)NC(=O)[C@@H]1[C@H]2CCC[C@H
    ]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC)F; CC(
    CCC(C(C(=O)NC)O)NC(=O)C1C2CCCC2CN1C(=O)C
    (C(C)(C)C)NC(=O)OC)F; CNC(=O)C(O)C(CCC(C
    )F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    42699
    X8G
    CHEMBL3622961
    ZINC000169709014    		 2 C20 H21 Cl N8 O InChI=1S/C20H21ClN8O/c1-1
    2-13(8-28-10-15(30)11-28)
    9-29(25-12)18-5-6-22-20(2
    4-18)23-14-3-4-17-16(7-14
    )19(21)26-27(17)2/h3-7,9,
    15,30H,8,10-11H2,1-2H3,(H
    ,22,23,24);
    UCXIKENKSBLXSM-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)
    Cl)CN5CC(C5)O; Cn1nc(Cl)c2cc(Nc3nccc(n3)
    n4cc(CN5CC(O)C5)c(C)n4)ccc12; Clc5nn(c1c
    5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)
    C)C    		 1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    42700
    X8H    		 1 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h5,8-9,15,1
    7H,2-4,6H2,1H3,(H,18,19)(
    H2,20,21,22)/b15-12-/t8-,
    9+/m0/s1;
    CTOWFYUCLIAQOJ-XPIHRMQRSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N
    )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C[C@
    @H]2C[C@H](CC2=N)C(O)=O)c1O; Cc1c(c(c(cn
    1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)
    O)O; Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP
    (=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC
    (CC2=N)C(=O)O)O    		 (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
    42701
    X8I
    ZINC000058651001    		 1 C17 H13 N3 O2 InChI=1S/C17H13N3O2/c1-10
    -7-16-18-19-17(22)20(16)1
    5-6-5-12(9-14(10)15)11-3-
    2-4-13(21)8-11/h2-9,21H,1
    H3,(H,19,22);
    UWWPFTOELGGCIL-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O;
    O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)c
    c4; CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O
    )c4    		 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
    42702
    X8J
    CHEMBL4634326    		 2 C26 H31 N7 O2 InChI=1S/C26H31N7O2/c1-5-
    33-22-17-27-26(29-24(22)3
    1(3)21-9-7-6-8-19(21)25(3
    3)34)28-20-11-10-18(16-23
    (20)35-4)32-14-12-30(2)13
    -15-32/h6-11,16-17H,5,12-
    15H2,1-4H3,(H,27,28,29);
    REPCEIPSIPNRSG-UHFFFAOYSA-N    		 CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4
    OC)N5CCN(CC5)C; n3c(Nc2c(cc(N1CCN(C)CC1)
    cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5; CC
    N1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5C
    CN(C)CC5)ncc13    		 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42703
    X8K    		 1 C25 H20 N4 O2 InChI=1S/C25H20N4O2/c26-1
    5-18-1-3-20(4-2-18)23-16-
    27-24-10-9-22(17-29(23)24
    )19-5-7-21(8-6-19)25(30)2
    8-11-13-31-14-12-28/h1-10
    ,16-17H,11-14H2;
    FWRFPHJSGLYXTD-UHFFFAOYSA-N    		 c1cc(ccc1C#N)c2cnc3n2cc(cc3)c4ccc(cc4)C(
    =O)N5CCOCC5; O=C(N1CCOCC1)c2ccc(cc2)c3cc
    c4ncc(n4c3)c5ccc(cc5)C#N    		 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
    42704
    X8L    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3+,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-SKNVOMKLSA-N    		 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C
    @H]1O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-gulono-1,4-lactone;
    (3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    L-gulonolactone
    42705
    X8M
    ZINC000253476026    		 3 C20 H30 N O3 InChI=1S/C20H30NO3/c1-14(
    2)21(3)16-9-10-17(21)12-1
    8(11-16)24-20(23)19(13-22
    )15-7-5-4-6-8-15/h4-8,14,
    16-19,22H,9-13H2,1-3H3/q+
    1/t16-,17+,18+,19-,21-/m0
    /s1;
    OEXHQOGQTVQTAT-KKKDIUQISA-N    		 CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3cccc
    c3)C; CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC
    (=O)[C@@H](CO)c3ccccc3)C; CC(C)[N+]1(C)[
    CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc
    c3; CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H
    ](C2)OC(=O)[C@@H](CO)c3ccccc3; O=C(OC2CC
    1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO    		 IPRATROPIUM;
    (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
    42706
    X8N    		 2 C19 H18 Cl N5 O4 InChI=1S/C19H18ClN5O4/c1-
    11(18(27)28)29-16(17(26)2
    1-19-22-24-25-23-19)9-12-
    5-7-13(8-6-12)14-3-2-4-15
    (20)10-14/h2-8,10-11,16H,
    9H2,1H3,(H,27,28)(H2,21,2
    2,23,24,25,26)/t11-,16-/m
    0/s1;
    YSQNVTHQOQFUOS-ZBEGNZNMSA-N    		 CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; O=C(Nc1nnn[NH]1)C(Cc1ccc(
    cc1)c1cccc(Cl)c1)OC(C)C(=O)O; C[C@@H](C(
    =O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; C[C@H](O[C@@H](Cc1ccc(cc1
    )c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O; C
    [CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)
    Nc3[nH]nnn3)C(O)=O    		 (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
    42707
    X8O    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-25
    -11-14(13-8-9-22-18(13)20
    (25)27)12-6-7-17(23-10-12
    )19(26)24-16-5-3-2-4-15(1
    6)21/h2-11,22H,21H2,1H3,(
    H,24,26);
    AGOAHNRRDZMCMM-UHFFFAOYSA-N    		 CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    42708
    X8P    		 1 C58 H62 N8 O3 Ru S InChI=1S/C31H39N3O3S.C15H
    11N3.C12H12N2.Ru/c1-31(2,
    3)37-30(36)34-27(20-24-12
    -6-4-7-13-24)23-38-28(21-
    25-14-8-5-9-15-25)29(35)3
    3-19-11-17-26-16-10-18-32
    -22-26;1-3-10-16-12(6-1)1
    4-8-5-9-15(18-14)13-7-2-4
    -11-17-13;1-9-5-3-7-11(13
    -9)12-8-4-6-10(2)14-12;/h
    4-10,12-16,18,22,27-28H,1
    1,17,19-21,23H2,1-3H3,(H,
    33,35)(H,34,36);1-11H;3-8
    H,1-2H3;/t27-,28+;;;/m0..
    ./s1;
    FVGJXMAFINABIT-VKKDUPNPSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6=
    [N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC
    =C8C)[N]9=CC=CC(=C9)CCCNC(=O)C(Cc1ccccc1
    )SCC(Cc1ccccc1)NC(=O)OC(C)(C)C; [Ru].Cc1
    cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H]
    (CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5
    ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8; [Ru
    ].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N
    [CH](CS[CH](Cc3ccccc3)C(=O)NCCCc4cccnc4)
    Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8;
    C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2cccc
    c2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5
    n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%
    10%11)C)=O; CC1=CC=CC2=[N]1[Ru]34([N]5=C
    (C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)
    ([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O
    )[C@@H](Cc1ccccc1)SC[C@H](Cc1ccccc1)NC(=
    O)OC(C)(C)C    		 (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    42709
    X8Q    		 1 C12 H17 N2 O4 P InChI=1S/C12H17N2O4P/c1-1
    4(2)7-6-9-8-13-10-4-3-5-1
    1(12(9)10)18-19(15,16)17/
    h3-5,8,13H,6-7H2,1-2H3,(H
    2,15,16,17);
    QVDSEJDULKLHCG-UHFFFAOYSA-N    		 CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12; C
    N(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 Psilocybin;
    [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    42710
    X8R    		 0 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c1-6(
    13)11-7-2-9-4-8(11)5-10(3
    -7)12(9)14/h7-10,14H,2-5H
    2,1H3/t7-,8+,9-,10+;
    IZZBRXSOGCMQBC-YNFQOJQRSA-N    		 CC(=O)N1C2CC3CC1CC(C2)N3O 1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
    42711
    X8S    		 1 C50 H54 N8 O3 Ru S InChI=1S/C23H31N3O3S.C15H
    11N3.C12H12N2.Ru/c1-23(2,
    3)29-22(28)26-20(14-18-8-
    5-4-6-9-18)17-30-13-11-21
    (27)25-16-19-10-7-12-24-1
    5-19;1-3-10-16-12(6-1)14-
    8-5-9-15(18-14)13-7-2-4-1
    1-17-13;1-9-5-3-7-11(13-9
    )12-8-4-6-10(2)14-12;/h4-
    10,12,15,20H,11,13-14,16-
    17H2,1-3H3,(H,25,27)(H,26
    ,28);1-11H;3-8H,1-2H3;/t2
    0-;;;/m1.../s1;
    VDKTVIRKVDYNFG-BOPOOPDGSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N
    ]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C
    8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1
    )NC(=O)OC(C)(C)C; [Ru].Cc1cccc(n1)c2cccc
    (C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc
    3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7
    ccccn7; C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(
    cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cc
    cc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C
    )C; [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)
    OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc
    4.c5ccc(nc5)c6cccc(n6)c7ccccn7; CC1=CC=C
    C2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=
    C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=
    CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC
    (=O)OC(C)(C)C    		 (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    42712
    X8T    		 3 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c1-25
    -12-16(15-10-11-23-19(15)
    21(25)27)13-6-8-14(9-7-13
    )20(26)24-18-5-3-2-4-17(1
    8)22/h2-12,23H,22H2,1H3,(
    H,24,26);
    JFWMIWHTKGVVSC-UHFFFAOYSA-N    		 CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    42713
    X8U
    CHEMBL3400497
    ZINC000098209605    		 1 C31 H28 N4 O2 S2 InChI=1S/C31H28N4O2S2/c36
    -30(37)28-27(16-6-4-11-20
    -9-2-1-3-10-20)38-29(33-2
    8)22-18-17-21-12-8-14-24(
    23(21)19-22)34-35-31-32-2
    5-13-5-7-15-26(25)39-31/h
    1-3,5,7,9-10,13,15,17-19H
    ,4,6,8,11-12,14,16H2,(H,3
    2,35)(H,36,37)/b34-24+;
    KJRCRYVHSPWAIC-JGRMKTMXSA-N    		 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=
    N/Nc5sc6ccccc6n5)c4c3; c1ccc(cc1)CCCCc2c
    (nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC
    4)C(=O)O; OC(=O)c1nc(sc1CCCCc2ccccc2)c3c
    cc4CCCC(=NNc5sc6ccccc6n5)c4c3; O=C(O)c1n
    c(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc
    5ccccc5s4)CCC6; c1ccc(cc1)CCCCc2c(nc(s2)
    c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(
    =O)O    		 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
    42714
    X8V
    CHEMBL4853880    		 0 C20 H17 N5 S InChI=1S/C20H17N5S/c21-19
    (22)12-3-1-11(2-4-12)17-7
    -8-18(26-17)16-9-13-5-6-1
    4(20(23)24)10-15(13)25-16
    /h1-10,25H,(H3,21,22)(H3,
    23,24);
    SLHMDSOFLPLMCD-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4
    c3)C(N)=N; [N@H]=C(c1ccc(cc1)c2sc(cc2)c3
    nc4c(c3)ccc(/C(N)=N)c4)N; c1cc(ccc1c2ccc
    (s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N; [H]
    /N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH
    ]3)/C(=N/[H])/N)/N    		 2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
    42715
    X8W    		 2 C15 H12 O5 InChI=1S/C15H12O5/c16-10-
    4-1-9(2-5-10)3-6-12(18)15
    -13(19)7-11(17)8-14(15)20
    /h1-8,16-17,19-20H;
    YQHMWTPYORBCMF-UHFFFAOYSA-N    		 Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O; O=
    C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2; c1cc
    (ccc1C=CC(=O)c2c(cc(cc2O)O)O)O; Oc1ccc(c
    c1)C=CC(=O)c2c(O)cc(O)cc2O; c1cc(ccc1/C=
    C/C(=O)c2c(cc(cc2O)O)O)O    		 (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one;
    NARINGENIN CHALCONE
    42716
    X8X    		 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3-,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-NEEWWZBLSA-N    		 OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O;
    C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-galactono-1,4-lactone;
    (3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    gamma-L-galactonolactone
    42717
    X8Y
    CHEMBL5179221    		 2 C19 H30 N6 O7 InChI=1S/C19H30N6O7/c20-2
    4-23-12-5-6-13(15(9-12)25
    (31)32)21-7-3-1-2-4-8-22-
    14-10-19(30,11-26)18(29)1
    7(28)16(14)27/h5-6,9,14,1
    6-18,21-22,26-30H,1-4,7-8
    ,10-11H2/t14-,16-,17+,18-
    ,19-/m0/s1;
    LQGVNQLERZVIBK-UJCHZGTJSA-N    		 OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-
    ])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; c
    1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCC
    CNC2CC(C(C(C2O)O)O)(CO)O; c1cc(c(cc1N=[N
    +]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@
    ]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; OC[C@@
    ]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=
    O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O;
    N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+
    ](=O)[O-])cc(cc2)N=[N+]=[N-]    		 (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    42718
    X8Z
    CHEMBL1560
    DB01197
    ZINC000000057001    		 21 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-6(5
    -14)8(11)10-4-2-3-7(10)9(
    12)13/h6-7,14H,2-5H2,1H3,
    (H,12,13)/t6-,7+/m1/s1;
    FAKRSMQSSFJEIM-RQJHMYQMSA-N    		 O=C(O)C1N(C(=O)C(C)CS)CCC1; C[C@H](CS)C(
    =O)N1CCC[C@H]1C(=O)O; C[CH](CS)C(=O)N1CC
    C[CH]1C(O)=O; CC(CS)C(=O)N1CCCC1C(=O)O;
    C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O    		 L-CAPTOPRIL
    42719
    X90
    CHEMBL1172910
    ZINC000024805047    		 5 C17 H34 O2 InChI=1S/C17H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17(18)19/h2-16H2,
    1H3,(H,18,19);
    KEMQGTRYUADPNZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCC(O)=O    		 heptadecanoic acid
    42720
    X92    		 1 C21 H28 N2 O5 InChI=1S/C21H28N2O5/c1-13
    (22-16(20(25)26)11-10-14-
    6-3-2-4-7-14)19(24)23-17-
    9-5-8-15(17)12-18(23)21(2
    7)28/h2-4,6-7,13,15-18,22
    H,5,8-12H2,1H3,(H,25,26)(
    H,27,28)/t13-,15-,16+,17-
    ,18-/m0/s1;
    KEDYTOTWMPBSLG-JFMONLCZSA-N    		 C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[
    C@H]3CCC[C@H]3C[C@H]2C(O)=O; CC(C(=O)N1C
    2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O; C[
    C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)
    O)N[C@H](CCc3ccccc3)C(=O)O; O=C(O)C(NC(C
    (=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3; C
    [CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]
    3CCC[CH]3C[CH]2C(O)=O    		 RAMIPRILAT
    42721
    X93
    CHEMBL1201387
    DB14209
    ZINC000003784432    		 1 C22 H30 N2 O5 InChI=1S/C22H30N2O5/c1-14
    (23-17(21(26)27)12-11-15-
    7-3-2-4-8-15)20(25)24-18-
    10-6-5-9-16(18)13-19(24)2
    2(28)29/h2-4,7-8,14,16-19
    ,23H,5-6,9-13H2,1H3,(H,26
    ,27)(H,28,29)/t14-,16+,17
    -,18-,19-/m0/s1;
    AHYHTSYNOHNUSH-HXFGRODQSA-N    		 CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc
    3)C(=O)O; C[CH](N[CH](CCc1ccccc1)C(O)=O)
    C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O; C[C@H
    ](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]
    3CCCC[C@@H]3C[C@H]2C(O)=O; O=C(O)C(NC(C(
    =O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3; C
    [C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(
    =O)O)N[C@@H](CCc3ccccc3)C(=O)O    		 TRANDOLAPRILAT
    42722
    X94
    CHEMBL1201368
    DB14213
    ZINC000004217270    		 1 C17 H28 N2 O5 InChI=1S/C17H28N2O5/c1-3-
    6-12(16(21)22)18-10(2)15(
    20)19-13-8-5-4-7-11(13)9-
    14(19)17(23)24/h10-14,18H
    ,3-9H2,1-2H3,(H,21,22)(H,
    23,24)/t10-,11-,12-,13-,1
    4-/m0/s1;
    ODAIHABQVKJNIY-PEDHHIEDSA-N    		 CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)
    O; CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@
    H]2CCCC[C@H]2C[C@H]1C(=O)O; CCC[CH](N[CH
    ](C)C(=O)N1[CH]2CCCC[CH]2C[CH]1C(O)=O)C(
    O)=O; CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CC
    CC[C@H]2C[C@H]1C(O)=O)C(O)=O; O=C(O)C(NC
    (C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC    		 PERINDOPRILAT
    42723
    X95
    CHEMBL1236770
    ZINC000058655533    		 1 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c28-1
    5-7-6-12-22(30-23(26(33)3
    4)14-13-18-8-2-1-3-9-18)2
    5(32)31-24(27(35)36)16-19
    -17-29-21-11-5-4-10-20(19
    )21/h1-5,8-11,17,22-24,29
    -30H,6-7,12-16,28H2,(H,31
    ,32)(H,33,34)(H,35,36)/t2
    2-,23-,24+/m0/s1;
    JXNGDSIPMBNTNL-KMDXXIMOSA-N    		 O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
    )CCCCN)CCc3ccccc3; NCCCC[CH](N[CH](CCc1c
    cccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc2
    3)C(O)=O; c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)
    C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O; c1ccc(
    cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N
    [C@H](Cc2c[nH]c3c2cccc3)C(=O)O; NCCCC[C@
    H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H]
    (Cc2c[nH]c3ccccc23)C(O)=O    		 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
    42724
    X96
    ZINC000095920762    		 1 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c16-8
    -10-1-3-11(4-2-10)9-18-14
    -6-5-12(19(21)22)7-13(14)
    15(17)20/h1-7,18H,8-9,16H
    2,(H2,17,20);
    HSKWJUIRLWHLHC-UHFFFAOYSA-N    		 NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)c
    c1; [O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c
    2)C(=O)N; c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)
    [N+](=O)[O-]    		 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
    42725
    X97
    CHEMBL516159
    ZINC000040861032    		 1 C28 H32 N4 O4 InChI=1S/C28H32N4O4/c33-2
    4(31-19-9-15-23(31)25(34)
    30-17-7-8-18-30)16-10-20-
    32-26(35)28(29-27(32)36,2
    1-11-3-1-4-12-21)22-13-5-
    2-6-14-22/h1-6,11-14,23H,
    7-10,15-20H2,(H,29,36)/t2
    3-/m0/s1;
    PHYVMRFCTLZIHY-QHCPKHFHSA-N    		 c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CC
    C[C@H]3C(=O)N4CCCC4)c5ccccc5; O=C(N1CCCC
    1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc
    3)NC4=O)CCC5; O=C(CCCN1C(=O)NC(C1=O)(c2c
    cccc2)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5; O
    =C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)
    N4CCC[C@H]4C(=O)N5CCCC5; c1ccc(cc1)C2(C(
    =O)N(C(=O)N2)CCCC(=O)N3CCCC3C(=O)N4CCCC4
    )c5ccccc5    		 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
    42726
    X98
    CHEMBL459149
    DB08738
    ZINC000040863006    		 1 C26 H28 N4 O3 InChI=1S/C26H28N4O3/c31-2
    3(29-17-8-13-22(29)25(32)
    28-15-6-7-16-28)14-18-30-
    21-12-5-4-11-20(21)27-24(
    26(30)33)19-9-2-1-3-10-19
    /h1-5,9-12,22H,6-8,13-18H
    2/t22-/m0/s1;
    KWCKZIJGKMCYCI-QFIPXVFZSA-N    		 O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CC
    C[CH]4C(=O)N5CCCC5; O=C(N1CCCC1)C5N(C(=O
    )CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5; c1c
    cc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCCC4
    C(=O)N5CCCC5; c1ccc(cc1)C2=Nc3ccccc3N(C2
    =O)CCC(=O)N4CCC[C@H]4C(=O)N5CCCC5; O=C(C
    CN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H
    ]4C(=O)N5CCCC5    		 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
    42727
    X99
    CHEMBL458975
    DB08739
    ZINC000039197308    		 1 C20 H21 F2 N3 O4 InChI=1S/C20H21F2N3O4/c21
    -20(22)11-15(19(29)23-8-3
    -4-9-23)25(12-20)16(26)7-
    10-24-17(27)13-5-1-2-6-14
    (13)18(24)28/h1-2,5-6,15H
    ,3-4,7-12H2/t15-/m0/s1;
    ZSXNPAWXICXNGZ-HNNXBMFYSA-N    		 FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3
    C2=O)C(=O)N4CCCC4; FC4(F)CC(C(=O)N1CCCC1
    )N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4; c1ccc2
    c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4C
    CCC4)(F)F; c1ccc2c(c1)C(=O)N(C2=O)CCC(=O
    )N3CC(C[C@H]3C(=O)N4CCCC4)(F)F; FC1(F)C[
    CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O
    )N4CCCC4    		 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
    42728
    X9B    		 1 C24 H27 Cl N4 O4 InChI=1S/C24H27ClN4O4/c1-
    24(2,32-4)13-33-18-12-26-
    10-8-14(18)20-21(19-16(28
    -20)9-11-27-23(19)30)29-1
    7-7-5-6-15(25)22(17)31-3/
    h5-8,10,12,28-29H,9,11,13
    H2,1-4H3,(H,27,30);
    LYHHSOLAJMTQKZ-UHFFFAOYSA-N    		 CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc
    4cccc(c4OC)Cl)OC; COc1c(Cl)cccc1Nc2c([nH
    ]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC; CC(C
    )(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cc
    cc(Cl)c1OC    		 (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    42729
    X9C    		 1 C24 H19 N5 O2 InChI=1S/C24H19N5O2/c1-29
    -13-17(16-10-11-26-22(16)
    24(29)31)20-9-6-14-12-15(
    7-8-19(14)27-20)23(30)28-
    21-5-3-2-4-18(21)25/h2-13
    ,26H,25H2,1H3,(H,28,30);
    UCOSUQQQUKNVPM-UHFFFAOYSA-N    		 CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c
    5cc[nH]c5C1=O; CN1C=C(c2cc[nH]c2C1=O)c3c
    cc4cc(ccc4n3)C(=O)Nc5ccccc5N    		 ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide
    42730
    X9D    		 1 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,21,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b21-8+/t19-/m1/s1;
    KVWUPOTUZSGNFK-JWWNMXMMSA-N    		 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C
    [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C(
    c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc
    ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c
    (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc
    (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(
    =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[
    nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]    		 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
    42731
    X9E    		 1 C29 H43 N O5 InChI=1S/C29H43NO5/c1-7-2
    2(14-13-17-29(9-3)21(6)35
    -29)18-19(4)25(31)24(8-2)
    27(32)30-20(5)26(34-28(30
    )33)23-15-11-10-12-16-23/
    h10-12,14-16,19-21,24-26,
    31H,7-9,13,17-18H2,1-6H3/
    b22-14-/t19?,20?,21-,24?,
    25?,26?,29-/m1/s1;
    MAKHZPRKABYPIS-LKCQFNNRSA-N    		 CCC(C(C(C)C/C(=C\CC[C@@]1([C@H](O1)C)CC)
    /CC)O)C(=O)N2C(C(OC2=O)c3ccccc3)C; CCC(C
    (O)C(C)C\C(CC)=C/CC[C@@]1(CC)O[C@@H]1C)C
    (=O)N2C(C)C(OC2=O)c3ccccc3; CCC(C(C(C)CC
    (=CCCC1(C(O1)C)CC)CC)O)C(=O)N2C(C(OC2=O)
    c3ccccc3)C; CCC(C(O)C(C)CC(CC)=CCC[C]1(C
    C)O[CH]1C)C(=O)N2C(C)C(OC2=O)c3ccccc3    		 (4R,5S)-3-((2R,3S,4S,E)-2,6-diethyl-9-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)-3-hydroxy-4-methylnon-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
    42732
    X9F
    CHEMBL1236772
    ZINC000034840816    		 1 C18 H16 N6 O2 S InChI=1S/C18H16N6O2S/c1-2
    7(25,26)13-5-2-4-12(10-13
    )21-18-19-9-8-17(23-18)22
    -15-6-3-7-16-14(15)11-20-
    24-16/h2-11H,1H3,(H,20,24
    )(H2,19,21,22,23);
    FIWCLCRWDUELGO-UHFFFAOYSA-N    		 C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]n
    cc34)n2)c1; O=S(=O)(c1cccc(c1)Nc2nccc(n2
    )Nc3cccc4c3cnn4)C; CS(=O)(=O)c1cccc(c1)N
    c2nccc(n2)Nc3cccc4c3cn[nH]4    		 N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
    42733
    X9G
    CHEMBL3622956
    ZINC000169709010    		 2 C22 H24 Cl N7 O InChI=1S/C22H24ClN7O/c1-1
    3-15(9-29-11-17(31)12-29)
    10-30(27-13)20-6-7-24-22(
    26-20)25-16-4-5-19-18(8-1
    6)21(23)14(2)28(19)3/h4-8
    ,10,17,31H,9,11-12H2,1-3H
    3,(H,24,25,26);
    XHZDAKAAKUZJHY-UHFFFAOYSA-N    		 Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O
    )C5)c(C)n4)ccc12; Clc2c1cc(ccc1n(c2C)C)N
    c3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C; Cc1c(c
    n(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)
    CN5CC(C5)O    		 1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    42734
    X9H
    CHEMBL4650281    		 1 C23 H20 N6 O InChI=1S/C23H20N6O/c1-3-1
    8(30)28-16-8-13(2)21-19(1
    5-9-14-6-4-5-7-17(14)25-1
    0-15)20-22(24)26-12-27-23
    (20)29(21)11-16/h3-10,12,
    16H,1,11H2,2H3,(H,28,30)(
    H2,24,26,27)/t16-/m0/s1;
    MKCYPWYURWOKST-INIZCTEOSA-N    		 C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1c
    c2ccccc2nc1; CC1=C[C@@H](Cn2c1c(c3c2ncnc
    3N)c4cc5ccccc5nc4)NC(=O)C=C; CC1=C[CH](C
    n2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)
    C=C; CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc
    5nc4)NC(=O)C=C; CC1=C[C@@H](Cn2c3ncnc(N)
    c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C    		 N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
    42735
    X9I
    CHEMBL1416877    		 1 C15 H13 N3 O5 InChI=1S/C15H13N3O5/c16-1
    4(19)12-7-11(18(22)23)5-6
    -13(12)17-8-9-1-3-10(4-2-
    9)15(20)21/h1-7,17H,8H2,(
    H2,16,19)(H,20,21);
    CASBTGCUPQIBNJ-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([
    O-])=O; O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)
    N)[N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O
    )N)[N+](=O)[O-])C(=O)O    		 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid
    42736
    X9J
    CHEMBL4850235    		 1 C24 H23 F N8 O2 InChI=1S/C24H23FN8O2/c1-2
    4(2,3)23-31-22(35-32-23)2
    1(34)27-10-14-6-5-13(9-17
    (14)25)16-7-8-26-20-18(16
    )29-19(30-20)15-11-28-33(
    4)12-15/h5-9,11-12H,10H2,
    1-4H3,(H,27,34)(H,26,29,3
    0);
    KHIWVHWOVLFXIZ-UHFFFAOYSA-N    		 c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccn
    c5c3nc(c4cn(C)nc4)n5)F; Cn1cc(cn1)c2[nH]
    c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)
    c(F)c4)n2; CC(C)(C)c1nc(on1)C(=O)NCc2ccc
    (cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C    		 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
    42737
    X9K    		 1 C22 H19 N5 O2 InChI=1S/C22H19N5O2/c1-13
    -12-19(16-10-11-24-20(16)
    21(13)28)27-26-15-8-6-14(
    7-9-15)22(29)25-18-5-3-2-
    4-17(18)23/h2-12,24,28H,2
    3H2,1H3,(H,25,29)/b27-26+;
    AVQOPWVXLVSAIX-CYYJNZCTSA-N    		 Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O)
    Nc4ccccc4N; Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc
    (cc3)C(=O)Nc4ccccc4N; Cc1cc(N=Nc2ccc(cc2
    )C(=O)Nc3ccccc3N)c4cc[nH]c4c1O    		 ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide
    42738
    X9M
    CHEMBL4872106    		 1 C35 H35 N5 O3 InChI=1S/C35H35N5O3/c1-22
    -27(6-5-7-29(22)37-33(41)
    24-12-14-26(15-13-24)35(2
    ,3)4)28-16-17-36-32-30(28
    )38-31(39-32)23-8-10-25(1
    1-9-23)34(42)40-18-20-43-
    21-19-40/h5-17H,18-21H2,1
    -4H3,(H,37,41)(H,36,38,39
    );
    CMNOPGSZOYYDCD-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccn
    c4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6; Cc
    1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4
    nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6; c1(c
    cnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(
    C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6    		 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
    42739
    X9N
    ZINC000004168691    		 4 C16 H23 F N2 O InChI=1S/C16H23FN2O/c1-3-
    5-16(20)13-6-7-15(14(17)1
    2-13)19-10-8-18(4-2)9-11-
    19/h6-7,12H,3-5,8-11H2,1-
    2H3;
    IYDDEPAMENQFDL-UHFFFAOYSA-N    		 CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC; CCCC(=O
    )c1ccc(c(c1)F)N2CCN(CC2)CC; CCCC(=O)c1cc
    c(N2CCN(CC)CC2)c(F)c1    		 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
    42740
    X9O    		 1 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-12
    -10-18(16(22)11-19(12)26)
    25-24-14-8-6-13(7-9-14)20
    (27)23-17-5-3-2-4-15(17)2
    1/h2-11,24-26H,21-22H2,1H
    3,(H,23,27);
    DDVSAMWBZOAVGX-UHFFFAOYSA-N    		 Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc
    3N; Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(
    N)cc1O    		 ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide
    42741
    X9P
    CHEMBL4857459    		 1 C30 H34 N8 O2 InChI=1S/C30H34N8O2/c1-16
    (2)38-17(3)22(15-32-38)25
    -34-24-21(12-13-31-26(24)
    35-25)19-10-11-20-18(14-1
    9)8-7-9-23(20)33-27(39)28
    -36-29(37-40-28)30(4,5)6/
    h10-16,23H,7-9H2,1-6H3,(H
    ,33,39)(H,31,34,35)/t23-/
    m0/s1;
    YHVGIUIWPVYQHA-QHCPKHFHSA-N    		 CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H
    ](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2; C(
    c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3cc
    nc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6; CC(C)n1
    ncc(c1C)c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c
    4)NC(=O)c6onc(n6)C(C)(C)C)n2; Cc1c(cnn1C
    (C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCC[C@
    @H]5NC(=O)c6nc(no6)C(C)(C)C; Cc1c(cnn1C(
    C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCCC5NC
    (=O)c6nc(no6)C(C)(C)C    		 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    42742
    X9Q
    ZINC000103560997    		 0 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-9(
    15)13-16-11(7-10-5-3-2-4-
    6-10)14(20)17(13)8-12(18)
    19/h2-6,9,13H,7-8,15H2,1H
    3,(H,18,19)/t9-,13-/m0/s1;
    IGZCWBWPHPOBFS-ZANVPECISA-N    		 CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C[C
    @@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C
    [C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)
    =O; C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC
    (O)=O; O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2cccc
    c2    		 {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
    CHROMOPHORE (ALA, PHE, GLY)
    42743
    X9S
    CHEMBL4876326    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-34-40(18)21-11-14-
    42-15-12-21)27-36-26-23(1
    0-13-33-28(26)37-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )35-29(41)30-38-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,35,41)(H,33,36
    ,37)/t25-/m1/s1;
    IWJJKWNPIYKQNB-RUZDIDTESA-N    		 Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5
    ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)
    C; c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C
    )=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7;
    Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c
    5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4
    )NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5
    c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7    		 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    42744
    X9T    		 4 C22 H20 Cl N5 O3 InChI=1S/C22H20ClN5O3/c1-
    11-14(28-19-13(27-21(28)2
    9)8-24-12(2)26-19)9-25-20
    (18(11)23)31-16-7-5-6-15-
    17(16)22(3,4)10-30-15/h5-
    9H,10H2,1-4H3,(H,27,29);
    MLPMJBILCUWBJI-UHFFFAOYSA-N    		 Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)
    (C)c32)c(Cl)c1C; Cc1c(cnc(c1Cl)Oc2cccc3c
    2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O; Cc1ncc
    2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl
    )c3C)c2n1    		 (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
    42745
    X9U    		 1 C27 H22 N4 O2 InChI=1S/C27H22N4O2/c1-31
    -16-22(21-13-14-29-25(21)
    27(31)33)18-7-9-19(10-8-1
    8)26(32)30-24-15-20(11-12
    -23(24)28)17-5-3-2-4-6-17
    /h2-16,29H,28H2,1H3,(H,30
    ,32);
    NLKGGBIIVLDZQX-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(cc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    42746
    X9V
    CHEMBL4872092    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-40(38-18)21-11-14-
    42-15-12-21)27-35-26-23(1
    0-13-33-28(26)36-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )34-29(41)30-37-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,34,41)(H,33,35
    ,36)/t25-/m0/s1;
    ZJVGDVFZOUURTK-VWLOTQADSA-N    		 Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5
    ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C
    )C; Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n
    3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)
    C; Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CC
    Cc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC
    7; C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(
    nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C;
    Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCC
    c5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7    		 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    42747
    X9W    		 24 C4 H9 O4 P InChI=1S/C4H9O4P/c1-9(2,8
    )4(7)3(5)6/h4,7H,1-2H3,(H
    ,5,6)/t4-/m1/s1;
    UTDPHALOLFEIHB-SCSAIBSYSA-N    		 CP(=O)(C)C(C(=O)O)O; C[P](C)(=O)[C@@H](O
    )C(O)=O; CP(=O)(C)[C@H](C(=O)O)O; O=C(O)
    C(O)P(C)(C)=O; C[P](C)(=O)[CH](O)C(O)=O    		 (2R)-(dimethylphosphoryl)(hydroxy)acetic acid
    42748
    X9X
    ZINC000017836367    		 2 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4+,5-,6+;
    FBPFZTCFMRRESA-FBXFSONDSA-N    		 OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC[C@@
    H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O
    ; C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O    		 D-allitol
    42749
    X9Y
    CHEMBL4877846    		 1 C32 H38 N8 O2 InChI=1S/C32H38N8O2/c1-17
    (2)40-19(4)25(18(3)38-40)
    27-35-26-23(14-15-33-28(2
    6)36-27)21-12-13-22-20(16
    -21)10-8-9-11-24(22)34-29
    (41)30-37-31(39-42-30)32(
    5,6)7/h12-17,24H,8-11H2,1
    -7H3,(H,34,41)(H,33,35,36
    )/t24-/m1/s1;
    XHKFYFCKCXKVPO-XMMPIXPASA-N    		 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)
    c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
    ; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[
    CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n
    2; c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)
    C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
    ; Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn
    3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(
    C)(C)C; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c
    4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)
    (C)C)c3n2    		 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
    42750
    X9Z    		 1 C27 H40 F3 N5 O6 InChI=1S/C27H40F3N5O6/c1-
    25(2,3)20(32-24(41)27(28,
    29)30)23(40)35-12-14-17(2
    6(14,4)5)18(35)21(38)31-1
    5(13-34-9-6-8-16(34)36)19
    (37)22(39)33-10-7-11-33/h
    14-15,17-20,37H,6-13H2,1-
    5H3,(H,31,38)(H,32,41)/t1
    4-,15-,17-,18-,19+,20+/m0
    /s1;
    XDHKGBBFOISQMJ-AMQFHODYSA-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](CN3C
    CCC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(C)C2C(
    C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC2
    1)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](CN3CCCC3=O)[CH](O)C(=O)N
    4CCC4)C2(C)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](CN3CCCC3=O)[C@@H](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(CN3CCCC3=O)C(C(=O)N4CCC
    4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42751
    XA0
    ZINC000095920646    		 1 C14 H9 Cl F3 N3 O3 InChI=1S/C14H9ClF3N3O3/c1
    5-8-4-11(7(14(19)22)3-12(
    8)21(23)24)20-5-6-1-9(16)
    13(18)10(17)2-6/h1-4,20H,
    5H2,(H2,19,22);
    NORJUSOCNUXTJH-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[
    N+]([O-])=O; O=[N+]([O-])c1cc(c(cc1Cl)NC
    c2cc(F)c(F)c(F)c2)C(=O)N; c1c(cc(c(c1F)F
    )F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl    		 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
    42752
    XA1
    ZINC000205772097    		 3 C18 H29 B Cl N2 O5 InChI=1S/C18H29BClN2O5/c2
    0-16-5-3-14(4-6-16)13-22-
    11-7-15(8-12-22)18(21,17(
    23)24)9-1-2-10-19(25,26)2
    7/h3-6,15,25-27H,1-2,7-13
    ,21H2,(H,23,24)/q-1/t18-/
    m1/s1;
    ZRLSZURFUKVIRB-GOSISDBHSA-N    		 [B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O
    )O)N)(O)(O)O; [B-](CCCC[C@@](C1CCN(CC1)C
    c2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O; N[C@](CC
    CC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C
    (O)=O; N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)C
    c2ccc(Cl)cc2)C(O)=O; O=C(O)C(N)(C2CCN(Cc
    1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O    		 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
    42753
    XA2
    ZINC000207869614    		 5 C18 H28 B Cl2 N2 O5 InChI=1S/C18H28BCl2N2O5/c
    20-15-4-3-13(11-16(15)21)
    12-23-9-5-14(6-10-23)18(2
    2,17(24)25)7-1-2-8-19(26,
    27)28/h3-4,11,14,26-28H,1
    -2,5-10,12,22H2,(H,24,25)
    /q-1/t18-/m1/s1;
    LYUGMNLZENMUTE-GOSISDBHSA-N    		 N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(C
    l)c(Cl)c2)C(O)=O; [B-](CCCC[C@@](C1CCN(C
    C1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O;
    O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)C
    CCC[B-](O)(O)O; [B-](CCCCC(C1CCN(CC1)Cc2
    ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O; N[C@](
    CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(C
    l)c2)C(O)=O    		 (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
    42754
    XA3    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c1-31
    -15-20(19-11-12-28-24(19)
    26(31)33)18-8-10-22(29-14
    -18)25(32)30-23-13-17(7-9
    -21(23)27)16-5-3-2-4-6-16
    /h2-15,28H,27H2,1H3,(H,30
    ,32);
    PIMIVMVEIPRLIZ-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(nc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    42755
    XA4
    CHEMBL4537790    		 5 C30 H38 N8 O2 InChI=1S/C30H38N8O2/c1-20
    -6-5-13-40-29-24(17-31-36
    (29)4)26-16-23(14-21(2)32
    -26)28(39)34-30-33-25-8-7
    -22(15-27(25)38(30)18-20)
    19-37-11-9-35(3)10-12-37/
    h7-8,14-17,20H,5-6,9-13,1
    8-19H2,1-4H3,(H,33,34,39)
    /t20-/m1/s1;
    AIQBYZOTCIQTGW-HXUWFJFHSA-N    		 c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2
    )c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C; Cc1cc2
    cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2
    =O)CN6CCN(CC6)C)C)C; Cc1cc2cc(n1)-c3cnn(
    c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6
    CCN(CC6)C)C)C; C[CH]1CCCOc2n(C)ncc2c3cc(
    cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5
    N4C1; C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3
    )C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1    		 (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
    42756
    XA5    		 0 C30 H26 N4 InChI=1S/C30H26N4/c1-5-15
    -25-21(11-1)29(22-12-2-6-
    16-26(22)33-25)31-19-9-10
    -20-32-30-23-13-3-7-17-27
    (23)34-28-18-8-4-14-24(28
    )30/h1-8,11-18H,9-10,19-2
    0H2,(H,31,33)(H,32,34);
    MKFRLGCMWOIRSO-UHFFFAOYSA-N    		 C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc
    6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCCN
    c4c5ccccc5nc6c4cccc6    		 N,N'-di(acridin-9-yl)butane-1,4-diamine
    42757
    XA6
    ZINC000002575618    		 0 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H2,12,13)(H,14,15)/t8-/m0
    /s1;
    OZVAXCWACWDNIQ-QMMMGPOBSA-N    		 N[C@@H](Cc1ccc(cc1)C(N)=O)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)C(=O)N; N[CH](Cc1ccc(cc1)
    C(N)=O)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N
    )C(=O)N    		 (2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
    42758
    XA7
    CHEMBL2074837
    ZINC000003880972    		 1 C24 H52 N InChI=1S/C24H52N/c1-5-9-1
    3-17-21-25(22-18-14-10-6-
    2,23-19-15-11-7-3)24-20-1
    6-12-8-4/h5-24H2,1-4H3/q+
    1;
    DTIFFPXSSXFQCJ-UHFFFAOYSA-N    		 CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC; C(C[N+
    ](CCCCCC)(CCCCCC)CCCCCC)CCCC    		 TETRAHEXYL AMMONNIUM
    42759
    XA8    		 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)21(33-25(42)28(29,
    30)31)24(41)36-13-15-18(2
    7(15,4)5)19(36)22(39)32-1
    6(14-35-10-7-6-9-17(35)37
    )20(38)23(40)34-11-8-12-3
    4/h15-16,18-21,38H,6-14H2
    ,1-5H3,(H,32,39)(H,33,42)
    /t15-,16-,18-,19-,20+,21+
    /m0/s1;
    CEVFDXICNWCNKE-NLNBCDFGSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(CN3CCCCC3=O)C(C(=O)N4CCC4)
    O)C; CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1
    C[CH]2[CH]([CH]1C(=O)N[CH](CN3CCCCC3=O)[
    CH](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O
    )NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C
    (=O)C(NC(=O)C(F)(F)F)C(C)(C)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](CN3CCCCC3=O)[C@@H](O
    )C(=O)N4CCC4)C2(C)C; 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](CN3CCCCC3=O)[C@H](C(=O)
    N4CCC4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42760
    XA9    		 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c1-4-
    24-18-14(9-6-10-20-18)15-
    13-8-5-7-12(11(2)3)16(13)
    21-17(15)19(22)23/h5-11,2
    1H,4H2,1-3H3,(H,22,23);
    FQMUHSXCUGVIDM-UHFFFAOYSA-N    		 CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)
    =O; CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O
    )C(C)C    		 3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42761
    XAA
    DB03724
    ZINC000031976670    		 0 C6 H10 N2 O S InChI=1S/C6H10N2OS/c1-4(9
    )5(7)6-8-2-3-10-6/h2-5,9H
    ,7H2,1H3/t4-,5+/m1/s1;
    QWDNYLFSFTUIKH-UHNVWZDZSA-N    		 OC(C(N)c1nccs1)C; CC(C(c1nccs1)N)O; C[C@
    H]([C@@H](c1nccs1)N)O; C[CH](O)[CH](N)c1
    sccn1; C[C@@H](O)[C@H](N)c1sccn1    		 (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
    42762
    XAC
    CHEMBL273094
    ZINC000009210767    		 1 C21 H28 N6 O4 InChI=1S/C21H28N6O4/c1-3-
    11-26-19-17(20(29)27(12-4
    -2)21(26)30)24-18(25-19)1
    4-5-7-15(8-6-14)31-13-16(
    28)23-10-9-22/h5-8H,3-4,9
    -13,22H2,1-2H3,(H,23,28)(
    H,24,25);
    FIQGIOAELHTLHM-UHFFFAOYSA-N    		 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OC
    C(=O)NCCN)cc3; CCCN1c2c([nH]c(n2)c3ccc(c
    c3)OCC(=O)NCCN)C(=O)N(C1=O)CCC; O=C(NCCN
    )COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2
    )cc3    		 N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
    42763
    XAD
    ZINC000058650765    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c12-
    10-9-11(14-4-13-10)16(5-1
    5-9)8-2-1-6(17)7(22-8)3-2
    1-23(18,19)20/h4-8,17H,1-
    3H2,(H2,12,13,14)(H2,18,1
    9,20)/t6-,7+,8+/m0/s1;
    NNMDAQXJNWKVBU-XLPZGREQSA-N    		 Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](C
    O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CCC
    (C(O3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2
    )[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3CC[CH](O)[CH](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n1cnc2c(n
    cnc12)N)CCC3O    		 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
    42764
    XAE
    ZINC000058638818    		 0 C14 H16 N5 O6 P InChI=1S/C14H16N5O6P/c15-
    14-7-1-9-10(2-8(7)16-5-17
    -14)19(6-18-9)13-3-11(20)
    12(25-13)4-24-26(21,22)23
    /h1-2,5-6,11-13,20H,3-4H2
    ,(H2,15,16,17)(H2,21,22,2
    3)/t11-,12+,13+/m0/s1;
    UFFSWZZTZZDDDX-YNEHKIRRSA-N    		 Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4; c1c2c(cc3c1ncn3C4CC(C(
    O4)COP(=O)(O)O)O)ncnc2N; Nc1ncnc2cc3n(cn
    c3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O4; O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1c
    c23)N)CC4O; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)ncnc2N    		 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
    42765
    XAF    		 1 C23 H20 F N3 O3 S InChI=1S/C23H20FN3O3S/c1-
    15-3-2-4-22(26-15)23-20(1
    4-25-27-23)17-7-10-21(24)
    19(13-17)16-5-8-18(9-6-16
    )31(29,30)12-11-28/h2-10,
    13-14,28H,11-12H2,1H3,(H,
    25,27);
    IFQCNLVDAWIXAR-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(
    cc4)S(=O)(=O)CCO)F; Cc1cccc(n1)c2n[nH]cc
    2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO    		 2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
    42766
    XAG    		 0 C13 H28 N3 O7 P S InChI=1S/C13H28N3O7PS/c1-
    13(2,9-23-24(20,21)22)11(
    18)12(19)16-5-3-10(17)15-
    6-8-25-7-4-14/h11,18H,3-9
    ,14H2,1-2H3,(H,15,17)(H,1
    6,19)(H2,20,21,22)/t11-/m
    0/s1;
    CPTLMEGLDSUUPJ-NSHDSACASA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    SCCN)O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCN)O; CC(C)(CO[P](O)(O)=O)[C@@H](O
    )C(=O)NCCC(=O)NCCSCCN; CC(C)(CO[P](O)(O)
    =O)[CH](O)C(=O)NCCC(=O)NCCSCCN; CC(COP(O
    )(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O    		 N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    42767
    XAH
    ZINC000058650767    		 4 C16 H27 N8 O8 P InChI=1S/C16H27N8O8P/c17-
    4-2-1-3-8(18)15(27)23-32-
    33(28,29)30-5-9-11(25)12(
    26)16(31-9)24-7-22-10-13(
    19)20-6-21-14(10)24/h6-9,
    11-12,16,25-26H,1-5,17-18
    H2,(H,23,27)(H,28,29)(H2,
    19,20,21)/t8-,9+,11+,12+,
    16+/m0/s1;
    UZJSLDPAROCUBS-LEJQEAHTSA-N    		 O=P(O)(ONC(=O)C(N)CCCCN)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)ON
    C(=O)[C@H](CCCCN)N)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CCCCN)
    N)O)O)N; NCCCC[CH](N)C(=O)NO[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine
    42768
    XAI    		 10 C5 H10 O4 InChI=1S/C5H10O4/c1-5(2,9
    )3(6)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-/m0/s1;
    JTEYKUFKXGDTEU-VKHMYHEASA-N    		 CC(C)(O)[CH](O)C(O)=O; CC(C)(C(C(=O)O)O)
    O; CC(C)(O)[C@@H](O)C(O)=O; CC(C)([C@H](
    C(=O)O)O)O; O=C(O)C(O)C(C)(C)O    		 (2R)-2,3-dihydroxy-3-methylbutanoic acid
    42769
    XAJ
    CHEMBL4877462    		 4 C17 H15 F3 N2 O3 InChI=1S/C17H15F3N2O3/c1-
    3-24-16(23)13-9(2)11(7-21
    -13)6-10-4-5-12(17(18,19)
    20)14-15(10)25-8-22-14/h4
    -5,7-8,21H,3,6H2,1-2H3;
    ZZBNHKLWSWWKKF-UHFFFAOYSA-N    		 CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F
    )(F)F)C; CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc2
    3)C(F)(F)F)c1C; c1nc(c(C)c1Cc2c3c(c(cc2)
    C(F)(F)F)nco3)C(=O)OCC    		 ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
    42770
    XAL
    ZINC000058650772    		 0 C12 H16 N5 O5 P InChI=1S/C12H16N5O5P/c13-
    11-10-12(15-5-14-11)17(6-
    16-10)8-2-1-7(9(18)3-8)4-
    22-23(19,20)21/h1-2,5-9,1
    8H,3-4H2,(H2,13,14,15)(H2
    ,19,20,21)/t7-,8-,9+/m0/s
    1;
    CZNHTUYPRVHNIW-XHNCKOQMSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](C
    =C3)COP(=O)(O)O)O)N; O=P(O)(O)OCC3C=CC(n
    1c2ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)
    C3CC(C(C=C3)COP(=O)(O)O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=
    O)C=C3; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)C=C3    		 [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    42771
    XAM
    ZINC000263620947    		 7 C44 H60 Cl2 N4 O14 InChI=1S/C44H60Cl2N4O14/c
    1-16(2)33-35(53)29(41(56)
    50(33)42-38(59-10)37(62-2
    3(9)51)36(20(6)61-42)64-4
    3(47)57)34(52)28-18(4)11-
    13-24-25(14-12-17(3)27(24
    )28)63-26-15-44(58,39(54)
    21(7)60-26)22(8)49-40(55)
    32-31(46)30(45)19(5)48-32
    /h11,13,16,18,20-22,24-28
    ,33,36-39,42,48,53-54,58H
    ,3,12,14-15H2,1-2,4-10H3,
    (H2,47,57)(H,49,55)/t18-,
    20-,21+,22-,24-,25+,26-,2
    7-,28-,33-,36+,37+,38+,39
    +,42+,44+/m0/s1;
    QOFXLOGWNULKEG-FHIRBROQSA-N    		 Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)
    OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)
    C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)
    O)C)O)Cl)Cl; O=C(OC1C(OC)C(OC(C)C1OC(=O)
    N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(
    OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(
    n4)C)C)C)CC/C(=C)C56)C)C; CO[C@@H]1[C@H]
    (OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2
    [C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=
    C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@
    @](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)
    [C@H](O)[C@@H](C)O5)C2=O)O; Cc1c(c(c([nH
    ]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]
    ([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=
    C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[
    C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC
    (=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl; CO[C
    H]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH
    ]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C
    [CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([C
    H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[C
    H](C)O5)C2=O)O    		 (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside;
    Amycolamicin
    42772
    XAN
    CHEMBL1424
    DB02134
    ZINC000013517187    		 47 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    LRFVTYWOQMYALW-UHFFFAOYSA-N    		 O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(=
    O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2    		 XANTHINE
    42773
    XAO
    CHEMBL35107
    DB08740
    ZINC000013532084    		 0 C14 H29 N O2 InChI=1S/C14H29NO2/c1-10(
    2)8-13(16)14(17)12(15)9-1
    1-6-4-3-5-7-11/h10-14,16-
    17H,3-9,15H2,1-2H3/t12-,1
    3-,14+/m0/s1;
    KGYZGGUJJIVOQX-MELADBBJSA-N    		 CC(C)CC(C(C(CC1CCCCC1)N)O)O; CC(C)C[CH](
    O)[CH](O)[CH](N)CC1CCCCC1; CC(C)C[C@H](O
    )[C@H](O)[C@@H](N)CC1CCCCC1; OC(CC(C)C)C
    (O)C(N)CC1CCCCC1; CC(C)C[C@@H]([C@@H]([C
    @H](CC1CCCCC1)N)O)O    		 CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
    42774
    XAP
    CHEMBL281021    		 6 C3 H10 N2 O InChI=1S/C3H10N2O/c4-2-1-
    3-6-5/h1-5H2;
    VSZFWDPIWSPZON-UHFFFAOYSA-N    		 NCCCON; O(N)CCCN; C(CN)CON 3-AMINOOXY-1-AMINOPROPANE
    42775
    XAQ    		 1 C24 H28 F N3 O4 S InChI=1S/C24H28FN3O4S/c1-
    14(2)18-4-3-5-19-21(23(24
    (29)30)28-22(18)19)15-6-7
    -16(20(25)12-15)13-27-33(
    31,32)17-8-10-26-11-9-17/
    h3-7,12,14,17,26-28H,8-11
    ,13H2,1-2H3,(H,29,30);
    IRQVQJIZYPQYMS-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNS(=
    O)(=O)C4CCNCC4)C(=O)O; CC(C)c1cccc2c1[nH
    ]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4)
    c(F)c3    		 3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42776
    XAR
    ZINC000058650779    		 0 C12 H16 N5 O5 P InChI=1S/C12H16N5O5P/c13-
    11-10-12(15-5-14-11)17(6-
    16-10)8-2-1-7(9(18)3-8)4-
    22-23(19,20)21/h1-2,5-9,1
    8H,3-4H2,(H2,13,14,15)(H2
    ,19,20,21)/t7-,8-,9+/m1/s
    1;
    CZNHTUYPRVHNIW-HLTSFMKQSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P](O)(O)=O)C=C3; O=P(O)(O)OCC3C=CC(n1c2
    ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)C3C
    C(C(C=C3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](C=C3)COP(=O)(O)O
    )O)N; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)C=C3    		 [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    42777
    XAT
    DB03460
    ZINC000008221270    		 3 C40 H56 O4 InChI=1S/C40H56O4/c1-29(1
    7-13-19-31(3)21-23-39-35(
    5,6)25-33(41)27-37(39,9)4
    3-39)15-11-12-16-30(2)18-
    14-20-32(4)22-24-40-36(7,
    8)26-34(42)28-38(40,10)44
    -40/h11-24,33-34,41-42H,2
    5-28H2,1-10H3/b12-11+,17-
    13+,18-14+,23-21+,24-22+,
    29-15+,30-16+,31-19+,32-2
    0+/t33-,34-,37+,38+,39-,4
    0-/m0/s1;
    SZCBXWMUOPQSOX-WVJDLNGLSA-N    		 CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O
    [C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=
    C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C; CC(
    =CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)
    O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C
    )C; C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12
    O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=
    C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C
    )\C; CC(=CC=CC=C(C)C=CC=C(C)C=C[C]12O[C]
    1(C)C[CH](O)CC2(C)C)C=CC=C(C)C=C[C]34O[C
    ]3(C)C[CH](O)CC4(C)C; OC1CC(C)(C)C2(OC2(
    C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C
    (/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C    		 (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL;
    VIOLAXANTHIN
    42778
    XAV
    CHEMBL1086580
    ZINC000013467799    		 6 C14 H11 F3 N2 O S InChI=1S/C14H11F3N2OS/c15
    -14(16,17)9-3-1-8(2-4-9)1
    2-18-11-5-6-21-7-10(11)13
    (20)19-12/h1-4H,5-7H2,(H,
    18,19,20);
    KLGQSVMIPOVQAX-UHFFFAOYSA-N    		 c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F; O
    c1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F    		 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
    42779
    XAW    		 2 C21 H28 Cl N3 O InChI=1S/C21H28ClN3O/c22-
    17-1-2-18(23)19(10-17)24-
    3-5-25(6-4-24)20(26)21-11
    -14-7-15(12-21)9-16(8-14)
    13-21/h1-2,10,14-16H,3-9,
    11-13,23H2/t14-,15+,16-,2
    1-;
    SNWNZTLWPJKTEO-OFIQSVQDSA-N    		 Nc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(
    C5)C3)C4; c1cc(c(cc1Cl)N2CCN(CC2)C(=O)C3
    4CC5CC(C3)CC(C5)C4)N; O=C(N1CCN(CC1)c1cc
    (Cl)ccc1N)C12CC3CC(C1)CC(C3)C2    		 [(3s,5s,7s)-adamantan-1-yl][4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
    42780
    XAX    		 16 C10 H13 Mo N5 O8 P S3 InChI=1S/C10H14N5O6PS2.Mo
    .H2O.O.S/c11-10-14-7-4(8(
    16)15-10)12-3-6(24)5(23)2
    (21-9(3)13-7)1-20-22(17,1
    8)19;;;;/h2-3,9,12,23-24H
    ,1H2,(H2,17,18,19)(H4,11,
    13,14,15,16);;1H2;;/q;+3;
    ;;/p-3/t2-,3+,9-;;;;/m1..
    ../s1;
    OIQYCPXIZLGKQT-BKZHXLINSA-K    		 NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](
    O)(O)=O)C4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1;
    C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)
    S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; C([C@@H]1
    C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N
    4)N)S[Mo](=O)(=S)(S2)O)OP(=O)(O)O; NC1=N
    C2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C
    4=C3S[Mo](O)(=O)(=S)S4)C(=O)N1; O=P(O)(O
    )OCC2OC3NC=4N=C(NC(=O)C=4NC3C=1S[Mo](=O)
    (=S)(O)SC=12)N    		 {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)molybdenum
    42781
    XAY    		 1 C25 H21 N3 O4 InChI=1S/C25H21N3O4/c1-16
    -9-11-18(12-10-16)23(29)2
    7-20-6-4-5-17(14-20)13-19
    (15-26)24(30)28-22-8-3-2-
    7-21(22)25(31)32/h2-12,14
    ,19H,13H2,1H3,(H,27,29)(H
    ,28,30)(H,31,32)/t19-/m0/
    s1;
    HDTWPJOTTCXUOT-IBGZPJMESA-N    		 Cc1ccc(cc1)C(=O)Nc2cccc(C[CH](C#N)C(=O)N
    c3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2cc
    cc(c2)C[C@@H](C#N)C(=O)Nc3ccccc3C(=O)O;
    Cc1ccc(cc1)C(=O)Nc2cccc(C[C@@H](C#N)C(=O
    )Nc3ccccc3C(O)=O)c2; Cc1ccc(cc1)C(=O)Nc2
    cccc(c2)CC(C#N)C(=O)Nc3ccccc3C(=O)O; OC(
    =O)c1ccccc1NC(=O)C(C#N)Cc2cc(ccc2)NC(c3c
    cc(cc3)C)=O    		 2-{[(2S)-2-cyano-3-{3-[(4-methylbenzene-1-carbonyl)amino]phenyl}propanoyl]amino}benzoic acid
    42782
    XAZ
    CHEMBL1916048
    ZINC000019089919    		 1 C8 H10 N4 InChI=1S/C8H10N4/c1-5-3-6
    (2)12-8(10-5)4-7(9)11-12/
    h3-4H,1-2H3,(H2,9,11);
    JTTOBYJUZIFSFJ-UHFFFAOYSA-N    		 Cc1cc(C)n2nc(N)cc2n1; Cc1cc(n2c(n1)cc(n2
    )N)C; n1c(cc(n2nc(cc12)N)C)C    		 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
    42783
    XB0    		 1 C20 H21 N O3 InChI=1S/C20H21NO3/c1-12(
    2)15-10-7-11-16-17(15)21-
    18(20(22)23)19(16)24-13(3
    )14-8-5-4-6-9-14/h4-13,21
    H,1-3H3,(H,22,23)/t13-/m0
    /s1;
    RUGCETAGWUDNRQ-ZDUSSCGKSA-N    		 C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)
    O)C(C)C; CC(C)c1cccc2c1[nH]c(c2OC(C)c3cc
    ccc3)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2O[C@@H](C)c3ccccc3; CC(C)c1cccc2c1[nH]
    c(C(O)=O)c2O[CH](C)c3ccccc3    		 3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42784
    XB1    		 1 C17 H27 N7 O3 S2 InChI=1S/C17H27N7O3S2/c1-
    22-13-12(14(25)23(2)17(22
    )26)20-16(21-13)29-11-3-4
    -18-15(28)19-5-6-24-7-9-2
    7-10-8-24/h3-11H2,1-2H3,(
    H,20,21)(H2,18,19,28);
    DFOUYIHNRZAXAX-UHFFFAOYSA-N    		 CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(
    =O)N(C1=O)C; CN1C(=O)N(C)c2[nH]c(SCCCNC(
    =S)NCCN3CCOCC3)nc2C1=O; C(CCSc2nc1C(=O)N
    (C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S    		 N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
    42785
    XB2
    CHEMBL4297517
    DB14921    		 3 C15 H19 N3 O2 InChI=1S/C15H19N3O2/c1-10
    (2)18-14(19)9-13(17-15(18
    )20)16-11(3)12-7-5-4-6-8-
    12/h4-11,16H,1-3H3,(H,17,
    20)/t11-/m0/s1;
    RLCLASQCAPXVLM-NSHDSACASA-N    		 CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2;
    CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2; C[C
    @@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C;
    CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc
    2    		 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
    42786
    XB3    		 1 C42 H47 N9 O16 P2 InChI=1S/C42H47N9O16P2/c1
    -20-12-26-27(13-21(20)2)5
    1-31(54)14-25(24-10-8-23(
    9-11-24)22-6-4-3-5-7-22)4
    2(51)39(47-41(59)48-40(42
    )58)49(26)15-28(52)33(55)
    29(53)16-64-68(60,61)67-6
    9(62,63)65-17-30-34(56)35
    (57)38(66-30)50-19-46-32-
    36(43)44-18-45-37(32)50/h
    3-13,18-19,25,28-31,33-35
    ,38,52-57H,14-17H2,1-2H3,
    (H,60,61)(H,62,63)(H2,43,
    44,45)(H,48,58,59)/t25-,2
    8-,29+,30+,31+,33-,34+,35
    +,38+,42-/m0/s1;
    GILKOAUHLVTXHU-DRZNBKSLSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)
    n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH
    ](C[CH](O)N7c2cc1C)c8ccc(cc8)c9ccccc9; C
    c1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)N
    C(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)
    (O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](
    O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9
    ccccc9)O; Cc1cc2N(C[C@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]
    ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC
    (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1
    C)c8ccc(cc8)c9ccccc9; Cc1cc2c(cc1C)N1C(O
    )CC(c3ccc(cc3)c3ccccc3)C11C(=O)NC(=O)N=C
    1N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC1O
    C(n2cnc3c(N)ncnc32)C(O)C1O; Cc1cc2c(cc1C
    )N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=
    O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7
    N)O)O)O)O)O)c8ccc(cc8)c9ccccc9)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,13R)-3-([1,1'-biphenyl]-4-yl)-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    42787
    XB4    		 1 C19 H19 F N2 O3 InChI=1S/C19H19FN2O3/c1-4
    -25-18-14(8-11(20)9-21-18
    )15-13-7-5-6-12(10(2)3)16
    (13)22-17(15)19(23)24/h5-
    10,22H,4H2,1-3H3,(H,23,24
    );
    JXCQXSXBRUCDNT-UHFFFAOYSA-N    		 CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)
    C(C)C; CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)
    C(C)C)C(O)=O    		 3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42788
    XB5    		 1 C29 H36 N6 O2 InChI=1S/C29H36N6O2/c1-7-
    35-11-10-28(32-35)24-15-2
    2(14-23(16-24)25-18-30-34
    (6)19-25)21(3)31-29(36)27
    -17-26(9-8-20(27)2)37-13-
    12-33(4)5/h8-11,14-19,21H
    ,7,12-13H2,1-6H3,(H,31,36
    );
    ZOMNORZQANASQP-UHFFFAOYSA-N    		 CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc
    3C)OCCN(C)C)c4cnn(c4)C; CCn1ccc(n1)c1cc(
    cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C
    )ccc1C; CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)N
    C(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C; CCn
    1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(
    =O)c4cc(OCCN(C)C)ccc4C; CCn1ccc(n1)c2cc(
    cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCC
    N(C)C)ccc4C    		 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
    42789
    XB6    		 2 C42 H47 N9 O16 P2 InChI=1S/C42H47N9O16P2/c1
    -21-14-26-27(15-22(21)2)5
    1(31(54)13-10-23-8-11-25(
    12-9-23)24-6-4-3-5-7-24)3
    3-39(47-42(59)48-40(33)58
    )49(26)16-28(52)34(55)29(
    53)17-64-68(60,61)67-69(6
    2,63)65-18-30-35(56)36(57
    )41(66-30)50-20-46-32-37(
    43)44-19-45-38(32)50/h3-9
    ,11-12,14-15,19-20,28-30,
    34-36,41,52-53,55-57H,10,
    13,16-18H2,1-2H3,(H,60,61
    )(H,62,63)(H2,43,44,45)(H
    2,47,48,58,59)/t28-,29+,3
    0+,34-,35+,36+,41+/m0/s1;
    FIJOLFZARJMJRA-OPYFKSRPSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@
    @H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)N
    C(=O)NC3=O)C(=O)CCc7ccc(cc7)c8ccccc8; Cc
    1cc2c(cc1C)N(CC(O)C(O)C(O)COP(=O)(O)OP(=
    O)(O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)C=1
    NC(=O)NC(=O)C=1N2C(=O)CCc1ccc(cc1)c1cccc
    c1; Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)
    (O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)
    O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c
    8ccccc8; Cc1cc2N(C[CH](O)[CH](O)[CH](O)C
    O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](
    O)[CH]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC
    c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6;
    Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)
    [C@@H]3O)n4cnc5c(N)ncnc45)C6=C(N(C(=O)CC
    c7ccc(cc7)c8ccccc8)c2cc1C)C(=O)NC(=O)N6    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-{5-[3-([1,1'-biphenyl]-4-yl)propanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    42790
    XB7
    CHEMBL296419
    DB00637
    ZINC000000601274    		 7 C28 H31 F N4 O InChI=1S/C28H31FN4O/c1-34
    -25-12-8-21(9-13-25)14-17
    -32-18-15-24(16-19-32)30-
    28-31-26-4-2-3-5-27(26)33
    (28)20-22-6-10-23(29)11-7
    -22/h2-13,24H,14-20H2,1H3
    ,(H,30,31);
    GXDALQBWZGODGZ-UHFFFAOYSA-N    		 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc
    (F)cc5)cc1; COc1ccc(cc1)CCN2CCC(CC2)Nc3n
    c4ccccc4n3Cc5ccc(cc5)F; COc1ccc(cc1)CCN2
    CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F    		 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
    42791
    XB8    		 1 C28 H32 F N O2 InChI=1S/C28H32FNO2/c1-31
    -27-18-7-13-24(28(27)32-2
    1-22-10-3-2-4-11-22)20-30
    (25-15-8-16-25)19-9-14-23
    -12-5-6-17-26(23)29/h2-7,
    10-13,17-18,25H,8-9,14-16
    ,19-21H2,1H3;
    KZOIYQAEEQKJSB-UHFFFAOYSA-N    		 COc1cccc(c1OCc2ccccc2)CN(CCCc3ccccc3F)C4
    CCC4; COc1cccc(CN(CCCc2ccccc2F)C3CCC3)c1
    OCc4ccccc4    		 ~{N}-[3-(2-fluorophenyl)propyl]-~{N}-[(3-methoxy-2-phenylmethoxy-phenyl)methyl]cyclobutanamine
    42792
    XB9    		 0 C6 H13 N2 O7 P InChI=1S/C6H13N2O7P/c7-6(
    10)8-5-1-3(9)4(15-5)2-14-
    16(11,12)13/h3-5,9H,1-2H2
    ,(H3,7,8,10)(H2,11,12,13)
    /t3-,4+,5+/m0/s1;
    HSXUVWHNWPQKRN-VPENINKCSA-N    		 C1C(C(OC1NC(=O)N)COP(=O)(O)O)O; C1[C@@H]
    ([C@H](O[C@H]1NC(=O)N)COP(=O)(O)O)O; NC(
    =O)N[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1;
    NC(=O)N[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1; OC1CC(NC(=O)N)OC1COP(=O)(O)O    		 N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    42793
    XBA
    CHEMBL5179405    		 2 C19 H23 F N2 O3 S InChI=1S/C19H23FN2O3S/c20
    -15-7-13(25-9-11-1-2-11)8
    -16-18(15)19(24)22-17(21-
    16)10-26-14-5-3-12(23)4-6
    -14/h7-8,11-12,14,23H,1-6
    ,9-10H2,(H,21,22,24)/t12-
    ,14-;
    NKZDEFKPZSLQRF-MQMHXKEQSA-N    		 c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)OCC
    4CC4; C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F
    )OCC4CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc(
    OCC4CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H](
    CC1)SCC2=Nc3cc(OCC4CC4)cc(F)c3C(=O)N2    		 7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
    42794
    XBB
    DB04504
    ZINC000022039222    		 0 C5 H10 N2 InChI=1S/C5H10N2/c6-5-2-1
    -3-7-4-5/h3,5H,1-2,4,6H2/
    t5-/m1/s1;
    SEECZTVWJNGUEJ-RXMQYKEDSA-N    		 N1=CCCC(N)C1; C1C[C@H](CN=C1)N; C1CC(CN=
    C1)N; N[CH]1CCC=NC1; N[C@@H]1CCC=NC1    		 (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE
    42795
    XBC
    CHEMBL5284570
    ZINC000060003953    		 4 C33 H51 N O8 InChI=1S/C33H51NO8/c1-7-1
    2-26(35)22(4)32(39)34-16-
    11-10-14-21(3)31(38)23(5)
    29-15-9-8-13-20(2)27(36)1
    8-24-17-25(41-6)19-28(37)
    30(24)33(40)42-29/h8-11,1
    7,19-23,26-27,29,31,35-38
    H,7,12-16,18H2,1-6H3,(H,3
    4,39)/b9-8-,11-10-/t20-,2
    1+,22+,23+,26-,27+,29-,31
    +/m0/s1;
    UXPPKIOUXFFKDI-QGMVIAOPSA-N    		 CCCC(C(C)C(=O)NCC=CCC(C)C(C(C)C1CC=CCC(C
    (Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O; CCC[CH
    ](O)[CH](C)C(=O)NCC=CC[CH](C)[CH](O)[CH]
    (C)[CH]1CC=CC[CH](C)[CH](O)Cc2cc(OC)cc(O
    )c2C(=O)O1; CCC[C@H](O)[C@@H](C)C(=O)NC\
    C=C/C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C\
    C=C/C[C@H](C)[C@H](O)Cc2cc(OC)cc(O)c2C(=
    O)O1; CCC[C@@H]([C@@H](C)C(=O)NC/C=C\C[C
    @@H](C)[C@H]([C@H](C)[C@@H]1C/C=C\C[C@@H
    ]([C@@H](Cc2cc(cc(c2C(=O)O1)O)OC)O)C)O)O
    ; CCCC(O)C(C)C(=O)NC\C=C/CC(C)C(O)C(C)C1
    CC=CCC(C)C(O)Cc2cc(OC)cc(O)c2C(=O)O1    		 Cruentaren A;
    (2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
    42796
    XBD
    CHEMBL4639395    		 2 C26 H28 F3 N7 O2 InChI=1S/C26H28F3N7O2/c1-
    33-10-12-35(13-11-33)17-8
    -9-19(22(14-17)38-3)31-25
    -30-15-21-23(32-25)34(2)2
    0-7-5-4-6-18(20)24(37)36(
    21)16-26(27,28)29/h4-9,14
    -15H,10-13,16H2,1-3H3,(H,
    30,31,32);
    OQFCHSFVWSLDAO-UHFFFAOYSA-N    		 n3c(Nc2ccc(N1CCN(C)CC1)cc2OC)ncc4c3N(C)c
    5ccccc5C(N4CC(F)(F)F)=O; COc1cc(ccc1Nc2n
    cc3N(CC(F)(F)F)C(=O)c4ccccc4N(C)c3n2)N5C
    CN(C)CC5; CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc
    c4c(n3)N(c5ccccc5C(=O)N4CC(F)(F)F)C    		 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42797
    XBE    		 2 C10 H8 O9 S3 InChI=1S/C10H8O9S3/c11-20
    (12,13)7-2-1-6-3-8(21(14,
    15)16)5-10(9(6)4-7)22(17,
    18)19/h1-5H,(H,11,12,13)(
    H,14,15,16)(H,17,18,19);
    FEWNRIKJXAQRJJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=
    O)[S](O)(=O)=O; c1cc(cc2c1cc(cc2S(=O)(=O
    )O)S(=O)(=O)O)S(=O)(=O)O    		 naphthalene-1,3,7-trisulfonic acid
    42798
    XBF    		 1 C16 H25 N O4 InChI=1S/C16H25NO4/c1-3-4
    -5-6-7-8-9-17(2)16(21)12-
    10-13(18)15(20)14(19)11-1
    2/h10-11,18-20H,3-9H2,1-2
    H3;
    HUVVKGRTMBOPNF-UHFFFAOYSA-N    		 CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1; CCCC
    CCCCN(C)C(=O)c1cc(c(c(c1)O)O)O    		 ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide
    42799
    XBG
    ZINC000002540010    		 0 C8 H13 N O2 InChI=1S/C8H13NO2/c10-8(1
    1)7-4-5-2-1-3-6(5)9-7/h5-
    7,9H,1-4H2,(H,10,11)/t5-,
    6-,7-/m0/s1;
    OQHKEWIEKYQINX-ACZMJKKPSA-N    		 OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1; C1C[C
    @H]2C[C@H](N[C@H]2C1)C(=O)O; O=C(O)C1NC2
    CCCC2C1; C1CC2CC(NC2C1)C(=O)O; OC(=O)[CH
    ]1C[CH]2CCC[CH]2N1    		 (2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID
    42800
    XBH    		 2 C19 H16 F3 N3 S InChI=1S/C19H16F3N3S/c20-
    19(21,22)17-9-15(7-8-23-1
    7)24-10-16-11-25-18(26-16
    )14-5-3-13(4-6-14)12-1-2-
    12/h3-9,11-12H,1-2,10H2,(
    H,23,24);
    MNFFCZFIFAZOEV-UHFFFAOYSA-N    		 c1cc(ccc1c2ncc(s2)CNc3ccnc(c3)C(F)(F)F)C
    4CC4; FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)
    C4CC4)ccn1    		 ~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    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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