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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
    25201
    J2N    		 2 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c14-1
    1(15)8-3-5-9(6-4-8)17-13(
    19)10-2-1-7-16-12(10)18/h
    3-6,10H,1-2,7H2,(H3,14,15
    )(H,16,18)(H,17,19)/t10-/
    m0/s1;
    IZWNURHHAQZXMJ-JTQLQIEISA-N    		 NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; [H]
    /N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N;
    c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O; NC(=N
    )c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1    		 (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
    25202
    J2O    		 2 C9 H10 Au N3 O S InChI=1S/C9H12N3OS.Au/c1-
    6-2-3-8(13)7(4-6)5-11-12-
    9(10)14;/h2-4,13H,5H2,1H3
    ,(H3,10,12,14);/q-1;+3/p-
    2;
    MCPPSWFCAHTLOQ-UHFFFAOYSA-L    		 Cc1ccc2c(c1)CN3N=C(S[Au]3O2)N; Cc1ccc2O[
    Au]3SC(=NN3Cc2c1)N    		 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine
    25203
    J2P    		 1 C15 H17 Cl N InChI=1S/C15H16ClN/c1-2-1
    7-11-12-8-9-14(15(16)10-1
    2)13-6-4-3-5-7-13/h3-10,1
    7H,2,11H2,1H3/p+1;
    CUAIXKURSOOKBM-UHFFFAOYSA-O    		 CC[NH2+]Cc1ccc(c(c1)Cl)c2ccccc2; CC[NH2+
    ]Cc1ccc(c(Cl)c1)c2ccccc2    		 (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
    25204
    J2Q
    CHEMBL4596596    		 2 C16 H17 N3 O3 InChI=1S/C16H17N3O3/c1-2-
    22-13-5-3-4-12(14(13)20)1
    6(21)19-11-8-6-10(7-9-11)
    15(17)18/h3-9,20H,2H2,1H3
    ,(H3,17,18)(H,19,21);
    OOGOBANMDCDQFM-UHFFFAOYSA-N    		 CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N; [H
    ]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N
    ; CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N    		 ~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide
    25205
    J2T
    ZINC000008723457    		 4 C13 H12 N6 InChI=1S/C13H12N6/c1-2-9-
    4-5-11(8-10(9)3-1)14-12-6
    -7-13-15-17-18-19(13)16-1
    2/h4-8H,1-3H2,(H,14,16);
    XUXHXRTXDKMOCI-UHFFFAOYSA-N    		 n1c(ccc2nnnn12)Nc3cc4c(cc3)CCC4; C1Cc2cc
    c(Nc3ccc4nnnn4n3)cc2C1; c1cc2c(cc1Nc3ccc
    4nnnn4n3)CCC2    		 N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
    25206
    J2U    		 16 C29 H24 O3 InChI=1S/C29H24O3/c30-25-
    10-6-20(7-11-25)15-24-18-
    27-23(14-19-4-2-1-3-5-19)
    16-22(17-28(27)29(24)32)2
    1-8-12-26(31)13-9-21/h1-1
    3,16-17,24,30-31H,14-15,1
    8H2/t24-/m0/s1;
    BBBVODRPSLPZKR-DEOSSOPVSA-N    		 Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c
    5ccc(O)cc5)cc1; c1ccc(cc1)Cc2cc(cc3c2CC(
    C3=O)Cc4ccc(cc4)O)c5ccc(cc5)O; c1ccc(cc1
    )Cc2cc(cc3c2C[C@@H](C3=O)Cc4ccc(cc4)O)c5
    ccc(cc5)O; Oc1ccc(C[C@H]2Cc3c(Cc4ccccc4)
    cc(cc3C2=O)c5ccc(O)cc5)cc1    		 (2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
    25207
    J2V
    CHEMBL4279160    		 2 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-12
    (26)24-16-10-13(7-9-21-16
    )19-18(14-5-6-17(27-2)23-
    11-14)20-15(25-19)4-3-8-2
    2-20/h3-11,25H,1-2H3,(H,2
    1,24,26);
    XODSKPZUYKGNMW-UHFFFAOYSA-N    		 c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc
    (n4)OC; COc1ccc(cn1)c2c([nH]c3cccnc23)c4
    ccnc(NC(C)=O)c4; CC(=O)Nc1cc(ccn1)c2c(c3
    c([nH]2)cccn3)c4ccc(nc4)OC    		 N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
    25208
    J2W
    CHEMBL4476246    		 2 C15 H15 N3 O3 InChI=1S/C15H15N3O3/c1-21
    -12-4-2-3-11(13(12)19)15(
    20)18-10-7-5-9(6-8-10)14(
    16)17/h2-8,19H,1H3,(H3,16
    ,17)(H,18,20);
    FRAFAKWXNNKJCF-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OC)\
    N; COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N;
    COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N    		 ~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
    25209
    J2X    		 16 C30 H26 O4 InChI=1S/C30H26O4/c31-19-
    30(17-21-6-10-25(32)11-7-
    21)18-28-24(14-20-4-2-1-3
    -5-20)15-23(16-27(28)29(3
    0)34)22-8-12-26(33)13-9-2
    2/h1-13,15-16,31-33H,14,1
    7-19H2/t30-/m0/s1;
    OCWYWPXFECTDDD-PMERELPUSA-N    		 OC[C@]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(c
    c3C1=O)c5ccc(O)cc5; c1ccc(cc1)Cc2cc(cc3c
    2CC(C3=O)(Cc4ccc(cc4)O)CO)c5ccc(cc5)O; c
    1ccc(cc1)Cc2cc(cc3c2C[C@@](C3=O)(Cc4ccc(
    cc4)O)CO)c5ccc(cc5)O; OC[C]1(Cc2ccc(O)cc
    2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5    		 (2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one
    25210
    J2Y
    CHEMBL4288634    		 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-12
    (26)24-17-10-13(7-9-21-17
    )19-18(15-6-5-14(27-2)11-
    23-15)20-16(25-19)4-3-8-2
    2-20/h3-11,25H,1-2H3,(H,2
    1,24,26);
    VRPRBQAJAQCSCW-UHFFFAOYSA-N    		 c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)cc
    c4OC; CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)ccc
    n3)c4ccc(cn4)OC; COc1ccc(nc1)c2c([nH]c3c
    ccnc23)c4ccnc(NC(C)=O)c4    		 N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
    25211
    J2Z
    CHEMBL1233720
    ZINC000000026301    		 2 C18 H22 O3 InChI=1S/C18H22O3/c1-18-7
    -6-13-12-5-3-11(19)8-10(1
    2)2-4-14(13)15(18)9-16(20
    )17(18)21/h3,5,8,13-16,19
    -20H,2,4,6-7,9H2,1H3/t13-
    ,14-,15+,16-,18+/m1/s1;
    WPOCIZJTELRQMF-QFXBJFAPSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[
    CH](O)C2=O; C[C@]12CC[C@H]3[C@@H](CCc4cc
    (O)ccc34)[C@@H]1C[C@@H](O)C2=O; C[C@]12C
    C[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C
    2=O)O)O; CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)
    O)O    		 (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one
    25212
    J30
    ZINC000064746685    		 1 C19 H24 N2 O S InChI=1S/C19H24N2OS/c22-1
    9(9-4-14-23)21-12-10-20(1
    1-13-21)15-17-7-3-6-16-5-
    1-2-8-18(16)17/h1-3,5-8,2
    3H,4,9-15H2;
    KGVPRVVVECAVEV-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CN3CCN(CC3)C(=O)CCCS; SC
    CCC(=O)N1CCN(CC1)Cc2cccc3ccccc23; O=C(N3
    CCN(Cc1cccc2c1cccc2)CC3)CCCS    		 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane-1-thiol
    25213
    J31
    CHEMBL3309673    		 1 C58 H97 N7 O24 S InChI=1S/C58H97N7O24S/c66
    -50(11-4-3-10-49-53-47(43
    -90-49)64-58(76)65-53)59-
    16-19-78-22-24-80-26-28-8
    2-30-32-84-34-36-86-38-40
    -88-42-41-87-39-37-85-35-
    33-83-31-29-81-27-25-79-2
    3-21-77-18-14-51(67)60-17
    -20-89-48-9-2-1-7-44(48)5
    4(70)61-15-6-5-8-45(55(71
    )72)62-57(75)63-46(56(73)
    74)12-13-52(68)69/h1-2,7,
    9,45-47,49,53H,3-6,8,10-4
    3H2,(H,59,66)(H,60,67)(H,
    61,70)(H,68,69)(H,71,72)(
    H,73,74)(H2,62,63,75)(H2,
    64,65,76)/t45-,46-,47-,49
    -,53-/m0/s1;
    ULKCTSJOJRHWDD-HJXABITDSA-N    		 c1ccc(c(c1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C
    CC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS
    2)NC(=O)N3; OC(=O)CC[C@H](NC(=O)N[C@@H](
    CCCCNC(=O)c1ccccc1OCCNC(=O)CCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H
    ]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O;
    c1ccc(c(c1)C(=O)NCCCC[C@@H](C(=O)O)NC(=
    O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C
    CCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; OC(=
    O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccccc1O
    CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]2
    3)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O
    )CCCCNC(=O)c3ccccc3OCCNC(=O)CCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SC
    C2NC(=O)NC12)CCC(=O)O
    25214
    J32    		 0 C28 H23 O6 P InChI=1S/C28H23O6P/c29-16
    -25(34-35(30,31)32)18-33-
    17-20-6-4-19(5-7-20)8-9-2
    1-10-11-24-13-12-22-2-1-3
    -23-14-15-26(21)28(24)27(
    22)23/h1-7,10-15,25,29H,1
    6-18H2,(H2,30,31,32)/t25-
    /m0/s1;
    DRAAGOQDTFFLRI-VWLOTQADSA-N    		 OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5
    ccc2c3c45)O[P](O)(O)=O; c1cc2ccc3ccc(c4c
    3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(
    =O)(O)O; c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#C
    c5ccc(cc5)COCC(CO)OP(=O)(O)O; OC[CH](COC
    c1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[
    P](O)(O)=O    		 [(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
    25215
    J33
    CHEMBL760
    DB00261
    ZINC000003871541    		 2 C10 H7 Cl2 N3 O InChI=1S/C10H7Cl2N3O/c11-
    6-1-2-7-5(9(6)12)3-15-4-8
    (16)14-10(15)13-7/h1-2H,3
    -4H2,(H,13,14,16);
    OTBXOEAOVRKTNQ-UHFFFAOYSA-N    		 Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl; c1cc(c(c2c
    1N=C3NC(=O)CN3C2)Cl)Cl    		 6,7-bis(chloranyl)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
    25216
    J34
    CHEMBL3309669    		 1 C58 H98 N8 O24 S InChI=1S/C58H98N8O24S/c67
    -50(11-4-3-10-49-53-47(43
    -91-49)65-58(77)66-53)59-
    16-19-79-22-24-81-26-28-8
    3-30-32-85-34-36-87-38-40
    -89-42-41-88-39-37-86-35-
    33-84-31-29-82-27-25-80-2
    3-21-78-18-14-51(68)60-17
    -20-90-48-9-2-1-7-44(48)6
    2-56(75)61-15-6-5-8-45(54
    (71)72)63-57(76)64-46(55(
    73)74)12-13-52(69)70/h1-2
    ,7,9,45-47,49,53H,3-6,8,1
    0-43H2,(H,59,67)(H,60,68)
    (H,69,70)(H,71,72)(H,73,7
    4)(H2,61,62,75)(H2,63,64,
    76)(H2,65,66,77)/t45-,46-
    ,47-,49-,53-/m0/s1;
    XRZNULQNCHFEIW-HJXABITDSA-N    		 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc
    1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3
    NC(=O)N[C@H]23)C(O)=O)C(O)=O; c1ccc(c(c1
    )NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C
    (=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N
    3; c1ccc(c(c1)NC(=O)NCCCC[C@@H](C(=O)O)N
    C(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=
    O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; O
    C(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Nc1ccc
    cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[
    CH]23)C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(
    =O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC
    CC1SCC2NC(=O)NC12)CCC(=O)O
    25217
    J35
    ZINC000028652302    		 1 C22 H24 F3 N O4 InChI=1S/C22H24F3NO4/c1-3
    -4-16(21(28)29)11-14-5-10
    -19(30-2)17(12-14)13-26-2
    0(27)15-6-8-18(9-7-15)22(
    23,24)25/h5-10,12,16H,3-4
    ,11,13H2,1-2H3,(H,26,27)(
    H,28,29)/t16-/m0/s1;
    BEXZWJKLLDXOCX-INIZCTEOSA-N    		 CCCC(Cc1ccc(c(c1)CNC(=O)c2ccc(cc2)C(F)(F
    )F)OC)C(=O)O; CCC[CH](Cc1ccc(OC)c(CNC(=O
    )c2ccc(cc2)C(F)(F)F)c1)C(O)=O; CCC[C@@H]
    (Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)c
    1)C(O)=O; FC(F)(F)c1ccc(cc1)C(=O)NCc2cc(
    ccc2OC)CC(C(=O)O)CCC; CCC[C@@H](Cc1ccc(c
    (c1)CNC(=O)c2ccc(cc2)C(F)(F)F)OC)C(=O)O    		 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
    25218
    J36    		 2 C18 H13 N3 O InChI=1S/C18H13N3O/c22-18
    -14-10-19-7-5-11(14)9-16-
    17-13(6-8-21(16)18)12-3-1
    -2-4-15(12)20-17/h1-5,7,9
    -10,20H,6,8H2;
    BGFQUYBVDVRJSP-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c([nH]2)C4=Cc5ccncc5C(=O)N4
    CC3; O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccn
    cc15    		 Parvine
    25219
    J37    		 1 C57 H95 Br N6 O22 S InChI=1S/C57H95BrN6O22S/c
    58-45-11-9-44(10-12-45)42
    -64(17-5-4-6-46(54(69)70)
    60-56(73)61-47(55(71)72)1
    3-14-52(67)68)51(66)15-18
    -75-20-22-77-24-26-79-28-
    30-81-32-34-83-36-38-85-4
    0-41-86-39-37-84-35-33-82
    -31-29-80-27-25-78-23-21-
    76-19-16-59-50(65)8-3-1-2
    -7-49-53-48(43-87-49)62-5
    7(74)63-53/h9-12,46-49,53
    H,1-8,13-43H2,(H,59,65)(H
    ,67,68)(H,69,70)(H,71,72)
    (H2,60,61,73)(H2,62,63,74
    )/t46-,47-,48-,49-,53-/m0
    /s1;
    BWJXSXULCISGDF-CRIRDAMVSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br
    )cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCNC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[C
    H]23)C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)
    N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC
    CC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)
    C(O)=O; c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)N
    C(CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC2C3C(CS
    2)NC(=O)N3)Br; O=C1NC2C(SCC2N1)CCCCCC(=O
    )NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    C(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)
    NC(C(=O)O)CCC(=O)O; c1cc(ccc1CN(CCCC[C@@
    H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)
    C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCNC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC(
    =O)N3)Br
    25220
    J38    		 4 C10 H10 N2 O3 S InChI=1S/C10H8N2O3S/c1-5-
    9(13)11-7-4-6(10(14)12-15
    )2-3-8(7)16-5/h2-5H,1H3,(
    H,11,13)/t5-/m1/s1;
    YALBEYHVOFQECJ-RXMQYKEDSA-N    		 C[C@@H]1C(=O)Nc2cc(ccc2S1)C(=O)NO; CC1C(
    =O)Nc2cc(ccc2S1)C(=O)NO; C[CH]1Sc2ccc(cc
    2NC1=O)C(=O)NO; C[C@H]1Sc2ccc(cc2NC1=O)C
    (=O)NO; O=NC(=O)c2ccc1SC(C(=O)Nc1c2)C    		 (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxamic acid
    25221
    J3A
    CHEMBL482968
    DB16891
    ZINC000034885047    		 1 C21 H25 N7 InChI=1S/C21H25N7/c1-16-1
    4-20(26-25-16)23-19-15-21
    (28-12-10-27(2)11-13-28)2
    4-18(22-19)9-8-17-6-4-3-5
    -7-17/h3-9,14-15H,10-13H2
    ,1-2H3,(H2,22,23,24,25,26
    )/b9-8+;
    BLQYVHBZHAISJM-CMDGGOBGSA-N    		 c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(
    C)CC3)cccc4; Cc1cc(n[nH]1)Nc2cc(nc(n2)/C
    =C/c3ccccc3)N4CCN(CC4)C; CN1CCN(CC1)c2cc
    (Nc3cc(C)[nH]n3)nc(C=Cc4ccccc4)n2; Cc1cc
    (n[nH]1)Nc2cc(nc(n2)C=Cc3ccccc3)N4CCN(CC
    4)C; CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(/
    C=C/c4ccccc4)n2    		 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
    25222
    J3B    		 2 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c14-1
    1(15)8-3-5-9(6-4-8)17-13(
    19)10-2-1-7-16-12(10)18/h
    3-6,10H,1-2,7H2,(H3,14,15
    )(H,16,18)(H,17,19)/t10-/
    m1/s1;
    IZWNURHHAQZXMJ-SNVBAGLBSA-N    		 NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1; N
    C(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1; c1cc
    (ccc1C(=N)N)NC(=O)C2CCCNC2=O; [H]/N=C(/c
    1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N    		 (3~{R})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide
    25223
    J3C    		 3 C18 H19 N3 O2 InChI=1S/C18H19N3O2/c1-10
    -11(2)21-9-8-13-15(18(21)
    19-10)20-14(17(23)16(13)2
    2)12-6-4-3-5-7-12/h3-9,14
    ,16-17,20,22-23H,1-2H3/t1
    4-,16+,17+/m0/s1;
    FHHGNULEXOWEKU-USXIJHARSA-N    		 Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23
    )c4ccccc4)c1C; Cc1c(n2ccc3c(c2n1)NC(C(C3
    O)O)c4ccccc4)C; Cc1nc2n(ccc3[CH](O)[CH](
    O)[CH](Nc23)c4ccccc4)c1C; Cc1c(n2ccc3c(c
    2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C    		 (7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
    25224
    J3D    		 1 C4 H7 N O4 S InChI=1S/C4H7NO4S/c6-3(7)
    2(1-10)5-4(8)9/h2,5,10H,1
    H2,(H,6,7)(H,8,9)/t2-/m0/
    s1;
    ZJMMJMHTXLTBFW-REOHCLBHSA-N    		 OC(=O)N[CH](CS)C(O)=O; C(S)C(C(O)=O)NC(=
    O)O; OC(=O)N[C@@H](CS)C(O)=O; C(C(C(=O)O
    )NC(=O)O)S; C([C@@H](C(=O)O)NC(=O)O)S    		 N-carboxy-L-cysteine
    25225
    J3E
    CHEMBL4521431    		 2 C27 H25 N3 O3 InChI=1S/C27H25N3O3/c1-16
    -24(17(2)30-29-16)22-12-6
    -11-20-21(26(27(31)32)28-
    25(20)22)13-7-15-33-23-14
    -5-9-18-8-3-4-10-19(18)23
    /h3-6,8-12,14,28H,7,13,15
    H2,1-2H3,(H,29,30)(H,31,3
    2);
    MXUJPYKOCHOAAY-UHFFFAOYSA-N    		 Cc1[nH]nc(C)c1c2cccc3c(CCCOc4cccc5ccccc4
    5)c([nH]c23)C(O)=O; Cc1c(c(n[nH]1)C)c2cc
    cc3c2[nH]c(c3CCCOc4cccc5c4cccc5)C(=O)O    		 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid
    25226
    J3F    		 1 C26 H29 N3 O5 S InChI=1S/C26H29N3O5S/c1-4
    -29(5-2)18-8-11-20-21(16-
    24(30)34-22(20)15-18)28(3
    )12-13-33-19-9-6-17(7-10-
    19)14-23-25(31)27-26(32)3
    5-23/h6-11,15-16,23H,4-5,
    12-14H2,1-3H3,(H,27,31,32
    )/t23-/m0/s1;
    LTRSSWCLZRFXEC-QHCPKHFHSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc
    (cc3)CC4C(=O)NC(=O)S4; CCN(CC)c1ccc2c(c1
    )OC(=O)C=C2N(C)CCOc3ccc(cc3)C[C@H]4C(=O)
    NC(=O)S4; CCN(CC)c1ccc2c(OC(=O)C=C2N(C)C
    COc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1; CCN(CC
    )c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4
    SC(=O)NC4=O)cc3)c1    		 (5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
    25227
    J3G
    ZINC000005819616    		 1 C11 H20 O5 InChI=1S/C11H20O5/c1-3-5-
    10(13)15-7-9(12)8-16-11(1
    4)6-4-2/h9,12H,3-8H2,1-2H
    3;
    KBWFWZJNPVZRRG-UHFFFAOYSA-N    		 CCCC(=O)OCC(COC(=O)CCC)O; CCCC(=O)OCC(O)
    COC(=O)CCC; CCCC(OCC(COC(=O)CCC)O)=O    		 2-hydroxypropane-1,3-diyl dibutanoate
    25228
    J3H    		 1 C13 H18 N6 O InChI=1S/C13H18N6O/c1-2-1
    1(20)18-5-3-4-9(7-18)19-1
    3-10(6-17-19)12(14)15-8-1
    6-13/h6,8-9H,2-5,7H2,1H3,
    (H2,14,15,16)/t9-/m1/s1;
    VODQVZMDWITJDU-SECBINFHSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N; CCC
    (=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23; CCC(=
    O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23; CCC(=O
    )N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N    		 1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
    25229
    J3I
    CHEMBL4741823    		 2 C21 H32 N6 O2 InChI=1S/C21H32N6O2/c22-1
    7(13-15-5-2-1-3-6-15)20(2
    9)27-10-4-7-18(27)19(28)2
    5-14-16-8-11-26(12-9-16)2
    1(23)24/h1-3,5-6,16-18H,4
    ,7-14,22H2,(H3,23,24)(H,2
    5,28)/t17-,18+/m1/s1;
    MQLNFLUDIXFKTN-MSOLQXFVSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    C3CCN(CC3)C(N)=N; c1ccc(cc1)CC(C(=O)N2CC
    CC2C(=O)NCC3CCN(CC3)C(=N)N)N; N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(
    N)=N; [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H
    ]2CCCN2C(=O)[C@@H](Cc3ccccc3)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
    25230
    J3J
    ZINC000079894169    		 1 C7 H14 O4 InChI=1S/C7H14O4/c1-2-3-7
    (10)11-6(4-8)5-9/h6,8-9H,
    2-5H2,1H3;
    PVPWPCLNZDBNFK-UHFFFAOYSA-N    		 OCC(CO)OC(CCC)=O; CCCC(=O)OC(CO)CO 1,3-dihydroxypropan-2-yl butanoate
    25231
    J3K
    ZINC000004658588    		 1 C3 H9 N O InChI=1S/C3H9NO/c1-3(5)2-
    4/h3,5H,2,4H2,1H3/t3-/m1/
    s1;
    HXKKHQJGJAFBHI-GSVOUGTGSA-N    		 C[CH](O)CN; C[C@@H](O)CN; C[C@H](CN)O; C
    C(CN)O    		 (2~{R})-1-azanylpropan-2-ol
    25232
    J3L    		 2 C19 H27 N O6 InChI=1S/C19H27NO6/c1-5-6
    -7-8-9-10-14(21)15-16(22)
    13(20(4)17(15)23)11-19(26
    ,12(2)3)18(24)25/h7-10,12
    -13,15,26H,5-6,11H2,1-4H3
    ,(H,24,25)/b8-7+,10-9+/t1
    3-,15+,19-/m0/s1;
    QTGRXFMVJJTPSQ-IGSUIHLESA-N    		 CCC/C=C/C=C/C(=O)[C@@H]1C(=O)[C@@H](N(C1
    =O)C)C[C@](C(C)C)(C(=O)O)O; CCCC=CC=CC(=
    O)C1C(=O)C(N(C1=O)C)CC(C(C)C)(C(=O)O)O;
    CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C
    )C)C(O)=O)N(C)C1=O; CCC/C=C/C=C/C(=O)[C@
    @H]1C(=O)[C@H](C[C@](O)(C(C)C)C(O)=O)N(C
    )C1=O    		 (2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
    25233
    J3M    		 1 C30 H29 N O4 InChI=1S/C30H29NO4/c1-30(
    2,3)35-28(29(32)33)25-22-
    13-7-8-14-23(22)26(19-10-
    5-4-6-11-19)31-27(25)21-1
    5-16-24-20(18-21)12-9-17-
    34-24/h4-8,10-11,13-16,18
    ,28H,9,12,17H2,1-3H3,(H,3
    2,33)/t28-/m0/s1;
    GRBTZWPTEUUFTN-NDEPHWFRSA-N    		 CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC
    O4)c5ccccc5)C(=O)O; CC(C)(C)O[C@@H](c1c2
    ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=
    O)O; CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc
    1c3ccc4OCCCc4c3)c5ccccc5; CC(C)(C)O[C@H]
    (C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5
    ccccc5; c2(c(nc(c1ccccc1)c3ccccc23)c4ccc
    5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O    		 (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
    25234
    J3N    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-2-1
    5(29)27-7-3-4-14(10-27)28
    -20-16(18(21)24-11-25-20)
    17(26-28)13-8-12-5-6-22-1
    9(12)23-9-13/h5-6,8-9,11,
    14H,2-4,7,10H2,1H3,(H,22,
    23)(H2,21,24,25)/t14-/m1/
    s1;
    BSJLZNJGXVKCML-CQSZACIVSA-N    		 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[
    nH]c5nc4)c(ncn3)N; CCC(=O)N1CCC[CH](C1)n
    2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25; CCC(=
    O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5
    c(N)ncnc25; CCC(=O)N1CCCC(C1)n2c3c(c(n2)
    c4cc5cc[nH]c5nc4)c(ncn3)N    		 1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    25235
    J3O    		 1 C20 H21 Cl O4 InChI=1S/C20H21ClO4/c1-13
    (2)24-19(23)20(3,4)25-17-
    11-7-15(8-12-17)18(22)14-
    5-9-16(21)10-6-14/h5-13H,
    1-4H3;
    YMTINGFKWWXKFG-UHFFFAOYSA-N    		 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(
    Cl)cc2; CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=
    O)c2ccc(cc2)Cl    		 Fenofibrate
    25236
    J3P    		 1 C34 H33 N3 O4 InChI=1S/C34H33N3O4/c1-34
    (2,3)41-32(33(38)39)29-26
    -13-7-8-14-27(26)30(25-19
    -35-37(21-25)20-22-10-5-4
    -6-11-22)36-31(29)24-15-1
    6-28-23(18-24)12-9-17-40-
    28/h4-8,10-11,13-16,18-19
    ,21,32H,9,12,17,20H2,1-3H
    3,(H,38,39)/t32-/m0/s1;
    OAWCHZSXBRYHKE-YTTGMZPUSA-N    		 CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCC
    O4)c5cnn(c5)Cc6ccccc6)C(=O)O; c3(c(nc(c2
    cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CC
    CO6)C(OC(C)(C)C)C(=O)O; CC(C)(C)O[C@@H](
    c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5cnn(c5
    )Cc6ccccc6)C(=O)O; CC(C)(C)O[CH](C(O)=O)
    c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6c
    cccc6)c5; CC(C)(C)O[C@H](C(O)=O)c1c2cccc
    c2c(nc1c3ccc4OCCCc4c3)c5cnn(Cc6ccccc6)c5    		 (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
    25237
    J3Q
    CHEMBL4096039    		 1 C21 H20 F3 N3 O4 S InChI=1S/C21H20F3N3O4S/c1
    -10-2-4-12(5-3-10)32-21-2
    0(30)18(19(29)16(9-28)31-
    21)27-8-15(25-26-27)11-6-
    13(22)17(24)14(23)7-11/h2
    -8,16,18-21,28-30H,9H2,1H
    3/t16-,18+,19+,20-,21+/m1
    /s1;
    QNVXTRRKWGDVAN-RQSWOZRGSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4cc(c(c(c4)F)F)F)O; Cc1ccc(cc1)S[C@H]2[C
    @@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)
    c4cc(c(c(c4)F)F)F)O; Cc1ccc(S[C@@H]2O[C@
    H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4
    cc(F)c(F)c(F)c4)cc1; Cc1ccc(S[CH]2O[CH](
    CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(
    F)c(F)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    25238
    J3R    		 1 C10 H10 N4 O5 InChI=1S/C10H10N4O5/c1-13
    (5-4-8(15)16)6-2-3-7(14(1
    7)18)10-9(6)11-19-12-10/h
    2-3H,4-5H2,1H3,(H,15,16);
    SPMMNZGTRNFEDD-UHFFFAOYSA-N    		 CN(CCC(=O)O)c1ccc(c2c1non2)[N+](=O)[O-];
    CN(CCC(O)=O)c1ccc(c2nonc12)[N+]([O-])=O    		 3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
    25239
    J3S
    ZINC000003869862    		 11 C8 H17 N O S2 InChI=1S/C8H17NOS2/c9-8(1
    0)4-2-1-3-7(12)5-6-11/h7,
    11-12H,1-6H2,(H2,9,10)/t7
    -/m0/s1;
    VLYUGYAKYZETRF-ZETCQYMHSA-N    		 NC(=O)CCCC[CH](S)CCS; NC(=O)CCCC[C@H](S)
    CCS; C(CCC(=O)N)C[C@@H](CCS)S; C(CCC(=O)
    N)CC(CCS)S; C(CCCCC(CCS)S)(N)=O    		 (6S)-6,8-disulfanyloctanamide
    25240
    J3T    		 1 C10 H11 B N2 O4 S InChI=1S/C10H11BN2O4S/c12
    -10(13)18-5-6-1-3-7(4-2-6
    )11-16-8(14)9(15)17-11/h1
    -4,8,14H,5H2,(H3,12,13)/t
    8-/m0/s1;
    OMOMPYVBIXPZLY-QMMMGPOBSA-N    		 [H]/N=C(/N)\SCc1ccc(cc1)B2O[C@@H](C(=O)O
    2)O; NC(=N)SCc1ccc(cc1)B2O[C@H](O)C(=O)O
    2; B1(OC(C(=O)O1)O)c2ccc(cc2)CSC(=N)N; N
    C(=N)SCc1ccc(cc1)B2O[CH](O)C(=O)O2    		 [4-[(4~{S})-4-oxidanyl-5-oxidanylidene-1,3,2-dioxaborolan-2-yl]phenyl]methyl carbamimidothioate
    25241
    J3U    		 4 C16 H20 O4 InChI=1S/C16H20O4/c1-2-3-
    4-5-6-7-8-11-14(17)15(18)
    12-9-10-13-16(19)20/h2,7-
    8,14-15,17-18H,1,9-13H2,(
    H,19,20)/b8-7+/t14-,15+/m
    1/s1;
    JBBDMFIFQBMXHD-PEGRTIRESA-N    		 O[C@@H](CCCCC(O)=O)[C@H](O)C/C=C/C#CC#CC
    =C; C=CC#CC#CC=CCC(C(CCCCC(=O)O)O)O; O[C
    H](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C; C=CC
    #CC#C/C=C/C[C@H]([C@H](CCCCC(=O)O)O)O    		 (6S,7R,9E)-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
    25242
    J3V
    CHEMBL4290468    		 4 C14 H11 F3 N4 O6 S InChI=1S/C14H11F3N4O6S/c1
    5-14(16,17)7-1-3-8(4-2-7)
    19-13(23)20-10-5-9(28(18,
    26)27)6-11(12(10)22)21(24
    )25/h1-6,22H,(H2,18,26,27
    )(H2,19,20,23);
    QAQNAMKVJZAGRL-UHFFFAOYSA-N    		 c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(
    =O)N)N(=O)=O)O)=O; c1cc(ccc1C(F)(F)F)NC(
    =O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N; N[S]
    (=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c
    (O)c(c1)[N](=O)=O    		 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
    25243
    J3W    		 2 C40 H53 N5 O6 S InChI=1S/C40H53N5O6S/c1-2
    7(2)33-35(46)41-22-8-7-11
    -28-13-15-29(16-14-28)25-
    40(50,37(48)42-33)21-10-2
    3-45(44-36(47)34(39(3,4)5
    )43-38(49)51-6)26-30-17-1
    9-31(20-18-30)32-12-9-24-
    52-32/h7-9,12-20,24,27,33
    -34,50H,10-11,21-23,25-26
    H2,1-6H3,(H,41,46)(H,42,4
    8)(H,43,49)(H,44,47)/b8-7
    -/t33-,34+,40+/m0/s1;
    NERZJFGHXSDKOR-SDGWMEQNSA-N    		 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(
    CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)C(C(C)(C)C
    )NC(=O)OC)O; COC(=O)N[C@H](C(=O)NN(CCC[C
    @@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)
    C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(C)C; C
    C(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](
    C(=O)N1)(CCCN(Cc3ccc(cc3)c4cccs4)NC(=O)[
    C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[CH](C
    (=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](
    NC1=O)C(C)C)cc2)Cc3ccc(cc3)c4sccc4)C(C)(
    C)C    		 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
    25244
    J3X
    CHEMBL5072533    		 1 C14 H16 Br Cl N2 O3 S InChI=1S/C14H16BrClN2O3S/
    c15-11-2-1-10(21-11)8-18-
    13(20)9-22-14(18)3-5-17(6
    -4-14)12(19)7-16/h1-2H,3-
    9H2;
    BECZFXLAINPVEW-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(Br)cc3
    ; c1cc(oc1CN2C(=O)CSC23CCN(CC3)C(=O)CCl)
    Br    		 4-((5-bromofuran-2-yl)methyl)-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
    25245
    J3Y
    CHEMBL4437605    		 1 C23 H24 F N7 O2 InChI=1S/C23H24FN7O2/c1-1
    4-11-21(29-28-14)31-13-18
    (23(32)30-7-9-33-10-8-30)
    17-4-6-20(27-22(17)31)26-
    15(2)19-5-3-16(24)12-25-1
    9/h3-6,11-13,15H,7-10H2,1
    -2H3,(H,26,27)(H,28,29)/t
    15-/m0/s1;
    UYIANZRYPSGDFM-HNNXBMFYSA-N    		 C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(
    =O)N4CCOCC4)c5ccc(F)cn5; C[CH](Nc1ccc2c(
    cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5cc
    c(F)cn5; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC
    (C)c4ccc(cn4)F)C(=O)N5CCOCC5; c1(nc3c(cc
    1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5n
    cc(cc5)F; Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N
    [C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5    		 [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
    25246
    J3Z
    CHEMBL1405
    DB00655
    ZINC000013509425    		 9 C18 H22 O2 InChI=1S/C18H22O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h3,5,10,14-16,19H,
    2,4,6-9H2,1H3/t14-,15-,16
    +,18+/m1/s1;
    DNXHEGUUPJUMQT-CBZIJGRNSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CCC2=O)O; C[C@]12CC[C@H]3[C@@H](CCc4cc(O
    )ccc34)[C@@H]1CCC2=O; C[C]12CC[CH]3[CH](
    CCc4cc(O)ccc34)[CH]1CCC2=O; CC12CCC3c4cc
    c(cc4CCC3C1CCC2=O)O    		 (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one;
    Estrone
    25247
    J40    		 11 C39 H68 O16 P2 InChI=1S/C39H68O16P2/c1-3
    -5-7-9-11-13-15-16-18-20-
    22-24-26-28-33(41)53-31(2
    9-51-32(40)27-25-23-21-19
    -17-14-12-10-8-6-4-2)30-5
    2-57(49,50)55-39-36(44)34
    (42)38(35(43)37(39)45)54-
    56(46,47)48/h3,5,9,11,15-
    16,20,22,31,34-39,42-45H,
    4,6-8,10,12-14,17-19,21,2
    3-30H2,1-2H3,(H,49,50)(H2
    ,46,47,48)/b5-3?,11-9?,16
    -15+,22-20+/t31-,34-,35+,
    36-,37-,38+,39+/m1/s1;
    KFDYJTVTHSTWNE-UDQXHECVSA-N    		 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[
    C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=
    O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C\
    C=C/C\C=C/C; CCCCCCCCCCCCCC(=O)OCC(COP(=
    O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(
    =O)CCCC=CCC=CCC=CCC=CC; CCCCCCCCCCCCCC(=
    O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C
    @H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C
    =C/C/C=C/CC=CCC=CC; CCCCCCCCCCCCCC(=O)OC
    [CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH
    ](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=
    CCC=CCC=CCC=CC    		 [(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate
    25248
    J41
    CHEMBL4859703
    ZINC000002497535    		 1 C19 H15 N3 O InChI=1S/C19H15N3O/c1-13-
    12-16(23)22-19(20-13)17(1
    4-8-4-2-5-9-14)18(21-22)1
    5-10-6-3-7-11-15/h2-12,20
    H,1H3;
    BMPPFRFXVLJIEW-UHFFFAOYSA-N    		 CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N
    1; c4cccc(c3c1n(C(C=C(N1)C)=O)nc3c2ccccc
    2)c4; CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4
    )c2N1    		 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
    25249
    J42
    CHEMBL3309681    		 1 C58 H97 Br N8 O24 S InChI=1S/C58H97BrN8O24S/c
    59-43-8-9-44(63-56(76)62-
    13-4-3-5-45(54(72)73)64-5
    7(77)65-46(55(74)75)10-11
    -52(70)71)48(41-43)91-18-
    15-61-51(69)12-16-79-19-2
    1-81-23-25-83-27-29-85-31
    -33-87-35-37-89-39-40-90-
    38-36-88-34-32-86-30-28-8
    4-26-24-82-22-20-80-17-14
    -60-50(68)7-2-1-6-49-53-4
    7(42-92-49)66-58(78)67-53
    /h8-9,41,45-47,49,53H,1-7
    ,10-40,42H2,(H,60,68)(H,6
    1,69)(H,70,71)(H,72,73)(H
    ,74,75)(H2,62,63,76)(H2,6
    4,65,77)(H2,66,67,78)/t45
    -,46-,47-,49-,53-/m0/s1;
    GEHJWUZNJRAVQB-HJXABITDSA-N    		 c1cc(c(cc1Br)OCCNC(=O)CCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)
    NC(=O)N3)NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CC
    C(=O)O)C(=O)O; c1cc(c(cc1Br)OCCNC(=O)CCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O
    )CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(
    =O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(
    =O)O)C(=O)O; OC(=O)CC[CH](NC(=O)N[CH](CC
    CCNC(=O)Nc1ccc(Br)cc1OCCNC(=O)CCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C
    H]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O; O
    C(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1
    ccc(Br)cc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@
    H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O; O=C(O)C
    (NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccc(Br)cc3
    OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O
    )O
    25250
    J43
    CHEMBL1233721
    ZINC000058639013    		 1 C12 H11 Cl N4 O3 S2 InChI=1S/C12H11ClN4O3S2/c
    1-21-12-16-10(13)9(6-18)1
    1(17-12)15-7-2-4-8(5-3-7)
    22(14,19)20/h2-6H,1H3,(H2
    ,14,19,20)(H,15,16,17);
    KJYFMIWARJDIAU-UHFFFAOYSA-N    		 CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)[S](N)(=O)=
    O)n1; O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C
    =O)cc2; CSc1nc(c(c(n1)Cl)C=O)Nc2ccc(cc2)
    S(=O)(=O)N    		 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide;
    4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
    25251
    J45
    CHEMBL1233722
    ZINC000058638735    		 1 C10 H8 Cl N5 O4 S InChI=1S/C10H8ClN5O4S/c11
    -9-8(16(17)18)10(14-5-13-
    9)15-6-1-3-7(4-2-6)21(12,
    19)20/h1-5H,(H2,12,19,20)
    (H,13,14,15);
    DCTSAUVMCCOZNV-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-]
    )=O)cc1; c1cc(ccc1Nc2c(c(ncn2)Cl)[N+](=O
    )[O-])S(=O)(=O)N; O=S(=O)(N)c1ccc(cc1)Nc
    2ncnc(Cl)c2[N+]([O-])=O    		 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
    25252
    J46
    CHEMBL1598912
    ZINC000000710981    		 4 C20 H16 Br2 N2 O3 S InChI=1S/C20H16Br2N2O3S/c
    21-16-7-9-17(10-8-16)24-2
    0(25)15-6-11-18(22)19(12-
    15)28(26,27)23-13-14-4-2-
    1-3-5-14/h1-12,23H,13H2,(
    H,24,25);
    SWKAVEUTKGKHSR-UHFFFAOYSA-N    		 Brc1ccc(NC(=O)c2ccc(Br)c(c2)[S](=O)(=O)N
    Cc3ccccc3)cc1; c1ccc(cc1)CNS(=O)(=O)c2cc
    (ccc2Br)C(=O)Nc3ccc(cc3)Br    		 4-bromanyl-N-(4-bromophenyl)-3-[(phenylmethyl)sulfamoyl]benzamide
    25253
    J47
    ZINC000221482715    		 10 C13 H7 Br Cl N O2 InChI=1S/C13H7BrClNO2/c14
    -9-1-3-12(8(5-9)7-16)18-1
    3-4-2-10(15)6-11(13)17/h1
    -6,17H;
    FSWFNCWMADYOIM-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br; Brc2cc(
    C#N)c(Oc1ccc(Cl)cc1O)cc2; Oc1cc(Cl)ccc1O
    c2ccc(Br)cc2C#N    		 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
    25254
    J48    		 0 C26 H26 N7 O4 InChI=1S/C26H25N7O4/c34-2
    5-32-21-11-7-17-5-9-19(28
    -23(17)30-21)15-27-16-20-
    10-6-18-8-12-22(31-24(18)
    29-20)33-26(35)37-14-4-2-
    1-3-13-36-25/h1-2,5-12,27
    H,3-4,13-16H2,(H,28,30,32
    ,34)(H,29,31,33,35)/p+1/b
    2-1+;
    GBOMGPRBHPRGNP-OWOJBTEDSA-O    		 O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)O
    CCC=CCCO1)nc5n4)nc3n2; c1cc2nc3c1ccc(n3)
    NC(=O)OCC/C=C/CCOC(=O)Nc4ccc5ccc(nc5n4)C
    [NH2+]C2; O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5c
    cc(NC(=O)OCC\C=C\CCO1)nc5n4)nc3n2; c1cc2
    nc3c1ccc(n3)NC(=O)OCCC=CCCOC(=O)Nc4ccc5c
    cc(nc5n4)C[NH2+]C2    		 CMBL3a
    25255
    J49    		 8 C17 H18 N6 O7 InChI=1S/C17H18N6O7/c18-1
    3-12(15(27)20-7-19-13)23-
    17(30)21-9-3-1-8(2-4-9)14
    (26)22-10(16(28)29)5-6-11
    (24)25/h1-4,7,10H,5-6H2,(
    H,22,26)(H,24,25)(H,28,29
    )(H2,21,23,30)(H3,18,19,2
    0,27)/t10-/m0/s1;
    OUMOQELZARCDHX-JTQLQIEISA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)N
    c2c(ncnc2O)N; Nc1ncnc(O)c1NC(=O)Nc2ccc(c
    c2)C(=O)N[CH](CCC(O)=O)C(O)=O; c1cc(ccc1
    C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(
    ncnc2O)N; Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C
    (=O)N[C@@H](CCC(O)=O)C(O)=O    		 (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid;
    (4-(3-(4-amino-6-hydroxypyrimidin-5-yl)ureido)benzoyl)-L-glutamic acid
    25256
    J4A
    CHEMBL4560666    		 1 C24 H24 N4 O2 InChI=1S/C24H24N4O2/c1-16
    -20(17-10-12-19(29)13-11-
    17)24(30)28-23(25-16)22(2
    7-14-6-3-7-15-27)21(26-28
    )18-8-4-2-5-9-18/h2,4-5,8
    -13,25,29H,3,6-7,14-15H2,
    1H3;
    JDHPOXNOROPDTE-UHFFFAOYSA-N    		 c5(ccc(C3=C(Nc2c(c(c1ccccc1)nn2C3=O)N4CC
    CCC4)C)cc5)O; CC1=C(C(=O)n2c(c(c(n2)c3cc
    ccc3)N4CCCCC4)N1)c5ccc(cc5)O; CC1=C(C(=O
    )n2nc(c3ccccc3)c(N4CCCCC4)c2N1)c5ccc(O)c
    c5    		 6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
    25257
    J4B
    ZINC000043206986    		 1 C18 H18 F2 N2 O4 InChI=1S/C18H18F2N2O4/c1-
    3-13-9(2)15(23)5-4-14(13)
    17(25)21-22-18(26)16(24)1
    0-6-11(19)8-12(20)7-10/h4
    -8,16,23-24H,3H2,1-2H3,(H
    ,21,25)(H,22,26)/t16-/m0/
    s1;
    SSNAPUUWBPZGOY-INIZCTEOSA-N    		 CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F
    )O)O)C; CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH]
    (O)c2cc(F)cc(F)c2; CCc1c(C)c(O)ccc1C(=O)
    NNC(=O)[C@@H](O)c2cc(F)cc(F)c2; CCc1c(c(
    ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O
    )C    		 ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
    25258
    J4C
    CHEMBL5093943    		 2 C26 H24 Cl2 N6 O7 InChI=1S/C26H24Cl2N6O7/c1
    -32-20-21(33(2)26(41)34(2
    3(20)38)12-13-3-8-16(27)1
    7(28)11-13)31-25(32)29-15
    -6-4-14(5-7-15)22(37)30-1
    8(24(39)40)9-10-19(35)36/
    h3-8,11,18H,9-10,12H2,1-2
    H3,(H,29,31)(H,30,37)(H,3
    5,36)(H,39,40)/t18-/m0/s1;
    VGQGEPKBLLWTIL-SFHVURJKSA-N    		 Cn1c2c(nc1Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C(
    =O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C;
    Cn1c2c(nc1Nc3ccc(cc3)C(=O)N[C@@H](CCC(=O
    )O)C(=O)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)C
    l)C; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3
    n(C)c(Nc4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O
    )=O)nc13; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(
    =O)c3n(C)c(Nc4ccc(cc4)C(=O)N[C@@H](CCC(O
    )=O)C(O)=O)nc13    		 (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid;
    (4-((1-(3,4-dichlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)benzoyl)-L-glutamic acid
    25259
    J4D    		 4 C13 H5 F5 N4 O8 S InChI=1S/C13H5F5N4O8S/c14
    -6-7(15)9(17)11(10(18)8(6
    )16)20-13(24)19-4-1-3(31(
    29,30)22(27)28)2-5(12(4)2
    3)21(25)26/h1-2,23H,(H2,1
    9,20,24);
    MOCQKRDJRULJNL-UHFFFAOYSA-N    		 O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc
    2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O; Oc
    1c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(cc1[N
    +]([O-])=O)[S](=O)(=O)[N+]([O-])=O; c1c(
    cc(c(c1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)O)[N
    +](=O)[O-])S(=O)(=O)[N+](=O)[O-]    		 N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea
    25260
    J4E
    CHEMBL4101888    		 1 C21 H22 F N3 O4 S InChI=1S/C21H22FN3O4S/c1-
    12-2-8-15(9-3-12)30-21-20
    (28)18(19(27)17(11-26)29-
    21)25-10-16(23-24-25)13-4
    -6-14(22)7-5-13/h2-10,17-
    21,26-28H,11H2,1H3/t17-,1
    8+,19+,20-,21+/m1/s1;
    LEJGTTBPRKJROI-IFLJBQAJSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4ccc(F)cc4)cc1; Cc1ccc
    (cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccc(c
    c4)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH
    ]([CH]2O)n3cc(nn3)c4ccc(F)cc4)cc1; Cc1cc
    c(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2
    )CO)O)n3cc(nn3)c4ccc(cc4)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25261
    J4F
    CHEMBL5090659    		 2 C24 H23 Cl N8 O4 InChI=1S/C24H23ClN8O4/c1-
    12-9-18(28-17(26-12)7-8-1
    9(34)35)29-23-30-21-20(31
    (23)2)22(36)33(24(37)32(2
    1)3)11-13-10-14-15(25)5-4
    -6-16(14)27-13/h4-6,9-10,
    27H,7-8,11H2,1-3H3,(H,34,
    35)(H,26,28,29,30);
    ILEKCBRCJDWEIR-UHFFFAOYSA-N    		 Cc1cc(nc(n1)CCC(=O)O)Nc2nc3c(n2C)C(=O)N(
    C(=O)N3C)Cc4cc5c([nH]4)cccc5Cl; CN1C(=O)
    N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5
    cc(C)nc(CCC(O)=O)n5)nc14    		 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid;
    3-(4-((1-((4-chloro-1H-indol-2-yl)methyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)-6-methylpyrimidin-2-yl)propanoic acid
    25262
    J4G    		 1 C15 H22 N7 O9 P InChI=1S/C15H22N7O9P/c16-
    6(1-2-8(23)24)14(26)21-9-
    7(3-30-32(27,28)29)31-15(
    11(9)25)22-5-20-10-12(17)
    18-4-19-13(10)22/h4-7,9,1
    1,15,25H,1-3,16H2,(H,21,2
    6)(H,23,24)(H2,17,18,19)(
    H2,27,28,29)/t6-,7+,9+,11
    +,15+/m0/s1;
    SDRBGGWQNQDMBH-HQMNMZSFSA-N    		 NC(C(NC3C(C(n2c1c(c(ncn1)N)nc2)OC3COP(O)
    (=O)O)O)=O)CCC(O)=O; N[C@@H](CCC(O)=O)C(
    =O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](
    O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCC(=
    O)O)N)O)N; N[CH](CCC(O)=O)C(=O)N[CH]1[CH
    ](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)n
    cnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CC
    C(=O)O)N)O)N    		 3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)
    25263
    J4H    		 0 C26 H29 N8 O4 InChI=1S/C26H28N8O4/c35-2
    5-33-21-9-5-17-3-7-19(29-
    23(17)31-21)15-28-16-20-8
    -4-18-6-10-22(32-24(18)30
    -20)34-26(36)38-14-2-12-2
    7-11-1-13-37-25/h3-10,27-
    28H,1-2,11-16H2,(H,29,31,
    33,35)(H,30,32,34,36)/p+1;
    XPQLVLKMYDQLQU-UHFFFAOYSA-O    		 c1cc2nc3c1ccc(n3)NC(=O)OCCCNCCCOC(=O)Nc4
    ccc5ccc(nc5n4)C[NH2+]C2; O=C1Nc2ccc3ccc(
    C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4
    )nc3n2    		 CMBL4
    25264
    J4I    		 4 C18 H19 N3 O3 S InChI=1S/C18H19N3O3S/c1-9
    -10(2)17(22-4)11(3)19-14(
    9)7-25-18-20-12-5-15-16(2
    4-8-23-15)6-13(12)21-18/h
    5-6H,7-8H2,1-4H3,(H,20,21
    );
    WCDJVYBGDYQGOC-UHFFFAOYSA-N    		 Cc1c(C)c(OC)c(C)nc1CSc1[NH]c2cc3OCOc3cc2
    n1; Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO
    4)C)OC)C; COc1c(C)nc(CSc2[nH]c3cc4OCOc4c
    c3n2)c(C)c1C    		 6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole
    25265
    J4J
    CHEMBL3727969
    ZINC000000079219    		 16 C8 H9 N3 O3 S InChI=1S/C8H9N3O3S/c9-10-
    8(12)5-15-7-4-2-1-3-6(7)1
    1(13)14/h1-4H,5,9H2,(H,10
    ,12);
    CZXFCCXLFQCYBK-UHFFFAOYSA-N    		 O=[N+](c1ccccc1SCC(NN)=O)[O-]; NNC(=O)CS
    c1ccccc1[N+]([O-])=O; c1ccc(c(c1)[N+](=O
    )[O-])SCC(=O)NN    		 2-[(2-nitrophenyl)sulfanyl]acetohydrazide
    25266
    J4K
    CHEMBL1427817
    ZINC000004728044    		 1 C8 H7 Cl N4 O InChI=1S/C8H7ClN4O/c9-6-1
    -3-7(4-2-6)14-5-8-10-12-1
    3-11-8/h1-4H,5H2,(H,10,11
    ,12,13);
    LAEFYQOLGWVFTE-UHFFFAOYSA-N    		 Clc1ccc(OCc2[nH]nnn2)cc1; c1cc(ccc1OCc2[
    nH]nnn2)Cl    		 5-[(4-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
    25267
    J4L
    CHEMBL5077748    		 2 C20 H23 Cl2 N5 O3 InChI=1S/C20H23Cl2N5O3/c1
    -25-16-17(24-19(25)23-12-
    4-6-13(28)7-5-12)26(2)20(
    30)27(18(16)29)10-11-3-8-
    14(21)15(22)9-11/h3,8-9,1
    2-13,28H,4-7,10H2,1-2H3,(
    H,23,24)/t12-,13-;
    AZJJYZNRPSOHRZ-JOCQHMNTSA-N    		 CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c
    (N[C@@H]4CC[C@@H](O)CC4)nc13; Cn1c2c(nc1
    NC3CCC(CC3)O)N(C(=O)N(C2=O)Cc4ccc(c(c4)C
    l)Cl)C; CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O
    )c3n(C)c(N[CH]4CC[CH](O)CC4)nc13    		 1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    25268
    J4M
    CHEMBL4562879    		 1 C18 H16 F2 N6 InChI=1S/C18H16F2N6/c1-10
    -7-15(24-23-10)16-9-21-18
    -6-5-17(25-26(16)18)22-11
    (2)13-4-3-12(19)8-14(13)2
    0/h3-9,11H,1-2H3,(H,22,25
    )(H,23,24)/t11-/m0/s1;
    SMKJDFHRUWJNRS-NSHDSACASA-N    		 C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4cc
    c(F)cc4F; C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)
    [nH]n3)c4ccc(F)cc4F; Cc1cc(n[nH]1)c2cnc3
    n2nc(cc3)NC(C)c4ccc(cc4F)F; Cc1cc(n[nH]1
    )c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F;
    c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)
    nn3)n4    		 N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine
    25269
    J4N
    CHEMBL4068730    		 1 C21 H21 F2 N3 O4 S InChI=1S/C21H21F2N3O4S/c1
    -11-2-4-15(5-3-11)31-21-2
    0(29)18(19(28)17(10-27)30
    -21)26-9-16(24-25-26)12-6
    -13(22)8-14(23)7-12/h2-9,
    17-21,27-29H,10H2,1H3/t17
    -,18+,19+,20-,21+/m1/s1;
    QACLTXLGBFUVST-IFLJBQAJSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1; Cc1
    ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc
    (cc(c4)F)F)O; Cc1ccc(cc1)S[C@H]2[C@@H]([
    C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c
    c(c4)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O
    )[CH]([CH]2O)n3cc(nn3)c4cc(F)cc(F)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25270
    J4O    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c1-4-
    15-18(13(3)25)12(2)21-19(
    15)20-22-16-6-5-14(11-17(
    16)23-20)24-7-9-26-10-8-2
    4/h5-6,11,21H,4,7-10H2,1-
    3H3,(H,22,23);
    XCAUFVVDUWDEEF-UHFFFAOYSA-N    		 CCc1c([nH]c(C)c1C(C)=O)c2[nH]c3cc(ccc3n2
    )N4CCOCC4; CCc1c(c([nH]c1c2[nH]c3cc(ccc3
    n2)N4CCOCC4)C)C(=O)C    		 1-[4-ethyl-2-methyl-5-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyrrol-3-yl]ethanone
    25271
    J4P    		 1 C21 H21 F3 N2 O3 InChI=1S/C21H21F3N2O3/c22
    -16-10-15(11-17(23)19(16)
    24)13-5-7-14(8-6-13)20(21
    (28)26-29)25-18(27)9-12-3
    -1-2-4-12/h5-8,10-12,20,2
    9H,1-4,9H2,(H,25,27)(H,26
    ,28)/t20-/m1/s1;
    HNDYSIVAWBSELI-HXUWFJFHSA-N    		 ONC(=O)[C@H](NC(=O)CC1CCCC1)c2ccc(cc2)c3
    cc(F)c(F)c(F)c3; c1cc(ccc1c2cc(c(c(c2)F)
    F)F)C(C(=O)NO)NC(=O)CC3CCCC3; N(C(c1ccc(
    cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(CC3CCCC3
    )=O; ONC(=O)[CH](NC(=O)CC1CCCC1)c2ccc(cc
    2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2cc(c(c(c
    2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CCCC3    		 (2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    25272
    J4Q
    ZINC000096447797    		 8 C8 H9 N3 O2 S2 InChI=1S/C8H9N3O2S2/c1-15
    (12,13)8-9-2-3-11(8)4-7-5
    -14-6-10-7/h2-3,5-6H,4H2,
    1H3;
    DWPGGNJRLYKHCD-UHFFFAOYSA-N    		 C[S](=O)(=O)c1nccn1Cc2cscn2; CS(=O)(=O)c
    1nccn1Cc2cscn2    		 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole
    25273
    J4R
    CHEMBL5195019    		 1 C23 H27 N7 O InChI=1S/C23H27N7O/c1-14-
    20(15(2)31)21(16-12-24-29
    (4)13-16)22(25-14)23-26-1
    8-6-5-17(11-19(18)27-23)3
    0-9-7-28(3)8-10-30/h5-6,1
    1-13,25H,7-10H2,1-4H3,(H,
    26,27);
    RWHIEFHJMQOKMA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c
    (C(C)=O)c4c5cnn(C)c5; Cc1c(c(c([nH]1)c2[
    nH]c3cc(ccc3n2)N4CCN(CC4)C)c5cnn(c5)C)C(
    =O)C    		 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone
    25274
    J4S    		 1 C19 H17 F3 N2 O3 InChI=1S/C19H17F3N2O3/c20
    -14-8-13(9-15(21)17(14)22
    )11-3-5-12(6-4-11)18(19(2
    6)24-27)23-16(25)7-10-1-2
    -10/h3-6,8-10,18,27H,1-2,
    7H2,(H,23,25)(H,24,26)/t1
    8-/m1/s1;
    NTFRXTZRHZAHBL-GOSISDBHSA-N    		 ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc
    (F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)CC1CC1)
    c2ccc(cc2)c3cc(F)c(F)c(F)c3; c1cc(ccc1c2
    cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3;
    c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO
    )NC(=O)CC3CC3; N(C(C(=O)NO)c1ccc(cc1)c2c
    c(c(c(c2)F)F)F)C(CC3CC3)=O    		 (2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    25275
    J4T    		 0 C20 H29 N6 O9 P InChI=1S/C20H29N6O9P/c1-1
    9(2)7-11(20(3,4)26(19)30)
    8-24-9-12(22-23-24)15-16(
    28)13(10-34-36(31,32)33)3
    5-17(15)25-6-5-14(27)21-1
    8(25)29/h5-7,9,13,15-17,2
    8,30H,8,10H2,1-4H3,(H,21,
    27,29)(H2,31,32,33)/t13-,
    15-,16-,17-/m1/s1;
    PFKJUQRURFIYIT-MWQQHZPXSA-N    		 CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)[C@@H]3[C@@
    H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(
    O)O)O)C; CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O
    )[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=
    O)C(C)(C)N1O; CC1(C)C=C(Cn2cc(nn2)[C@@H]
    3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C
    =CC(=O)NC4=O)C(C)(C)N1O; CC1(C=C(C(N1O)(
    C)C)Cn2cc(nn2)C3C(C(OC3N4C=CC(=O)NC4=O)C
    OP(=O)(O)O)O)C    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
    25276
    J4U    		 4 C56 H92 O25 InChI=1S/C56H92O25/c1-24-
    7-13-56(74-21-24)25(2)37-
    32(81-56)16-31-29-6-5-27-
    15-28(8-11-54(27,3)30(29)
    9-12-55(31,37)4)71-14-10-
    26(22-72-50-46(69)42(65)4
    8(35(19-59)77-50)79-52-44
    (67)40(63)38(61)33(17-57)
    75-52)23-73-51-47(70)43(6
    6)49(36(20-60)78-51)80-53
    -45(68)41(64)39(62)34(18-
    58)76-53/h5,24-26,28-53,5
    7-70H,6-23H2,1-4H3/t24-,2
    5-,26-,28+,29+,30+,31-,32
    +,33-,34-,35-,36+,37+,38-
    ,39-,40+,41+,42-,43-,44+,
    45-,46-,47+,48-,49+,50-,5
    1-,52+,53+,54+,55+,56-/m1
    /s1;
    LKBFXDNKNZXHHW-RFRGGUJUSA-N    		 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@@H]4[C@H
    ]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)
    [C@H]3[C@H]2C)OCC[C@H](CO[C@@H]7O[C@H](C
    O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[
    C@@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]9O;
    CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC
    (C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8
    )CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C(C
    (C(O2)CO)O)O)O)O)O)C)C)C)OC1; C[C@@H]1CC
    [C@@]2([C@@H]([C@H]3[C@@H](O2)C[C@H]4[C@
    @]3(CC[C@H]5[C@@H]4CC=C6[C@@]5(CC[C@@H](
    C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H
    ](O7)CO)O[C@H]8[C@H]([C@H]([C@@H]([C@H](
    O8)CO)O)O)O)O)O)CO[C@H]9[C@H]([C@H]([C@H
    ]([C@@H](O9)CO)O[C@H]2[C@@H]([C@H]([C@@H
    ]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1; C[CH]
    1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](
    CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[C
    H](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[
    CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]
    9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[
    CH](O)[CH]%10O)[CH](O)[CH]9O    		 (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
    25277
    J4V    		 13 C25 H25 F3 N2 O3 InChI=1S/C25H25F3N2O3/c26
    -19-10-16(11-20(27)22(19)
    28)14-1-3-15(4-2-14)23(25
    (32)30-33)29-24(31)21-17-
    6-12-5-13(8-17)9-18(21)7-
    12/h1-4,10-13,17-18,21,23
    ,33H,5-9H2,(H,29,31)(H,30
    ,32)/t12-,13+,17-,18+,21-
    ,23-/m1/s1;
    CETVPXTYHVOGCT-YMWQUUDPSA-N    		 ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4
    ccc(cc4)c5cc(F)c(F)c(F)c5; ONC(=O)[CH](N
    C(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F
    )c(F)c(F)c5; C1C3CC2CC(CC1C2)C3C(NC(c4cc
    c(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O; c1cc
    (ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(
    =O)C3C4CC5CC(C4)CC3C5; c1cc(ccc1c2cc(c(c
    (c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)C
    C3C5    		 (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide
    25278
    J4W
    ZINC000169746096    		 1 C12 H16 B N O4 InChI=1S/C12H16BNO4/c1-12
    (2,3)18-11(15)14-9-5-4-8-
    7-17-13(16)10(8)6-9/h4-6,
    16H,7H2,1-3H3,(H,14,15);
    PHTYIDJNPFQYPQ-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1ccc2COB(O)c2c1; O=C(Nc1
    cc2c(cc1)COB2O)OC(C)(C)C; B1(c2cc(ccc2CO
    1)NC(=O)OC(C)(C)C)O    		 tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
    25279
    J4X
    CHEMBL104505
    ZINC000026834393    		 1 C22 H18 N6 O InChI=1S/C22H18N6O/c23-20
    (24)15-8-7-14-11-16(21(29
    )27-17-5-2-1-3-6-17)13-19
    (18(14)12-15)28-22-25-9-4
    -10-26-22/h1-13H,(H3,23,2
    4)(H,27,29)(H,25,26,28);
    MMMVHDBARFPCLX-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@
    H])N)ccc3c4; NC(=N)c1ccc2cc(cc(Nc3ncccn3
    )c2c1)C(=O)Nc4ccccc4; c1ccc(cc1)NC(=O)c2
    cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N; [H]/N=C
    (\c1ccc2cc(cc(c2c1)Nc3ncccn3)C(=O)Nc4ccc
    cc4)/N    		 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
    25280
    J4Y
    ZINC000000059015    		 1 C12 H13 Cl N2 O2 InChI=1S/C12H13ClN2O2/c13
    -7-11(16)14-15-12(17)10-6
    -9(10)8-4-2-1-3-5-8/h1-5,
    9-10H,6-7H2,(H,14,16)(H,1
    5,17)/t9-,10+/m1/s1;
    MDZKSIJGAAFPGQ-ZJUUUORDSA-N    		 ClCC(=O)NNC(=O)[C@H]1C[C@@H]1c2ccccc2; c
    1ccc(cc1)[C@H]2C[C@@H]2C(=O)NNC(=O)CCl;
    N(NC(=O)C1C(C1)c2ccccc2)C(CCl)=O; c1ccc(
    cc1)C2CC2C(=O)NNC(=O)CCl; ClCC(=O)NNC(=O
    )[CH]1C[CH]1c2ccccc2    		 (1S,2S)-N'-(chloroacetyl)-2-phenylcyclopropane-1-carbohydrazide
    25281
    J4Z
    CHEMBL475814
    DB08006
    ZINC000040917822    		 1 C20 H15 N5 InChI=1S/C20H15N5/c1-13-8
    -19(25-20(23-13)21-12-22-
    25)24-18-7-6-16-9-14-4-2-
    3-5-15(14)10-17(16)11-18/
    h2-12,24H,1H3;
    OXYDLVAOXASTMW-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1; C
    c1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3;
    n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C    		 N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    25282
    J50
    CHEMBL5092713    		 1 C20 H21 Cl N2 O3 S InChI=1S/C20H21ClN2O3S/c2
    1-12-18(24)22-10-8-20(9-1
    1-22)23(19(25)14-27-20)13
    -16-6-7-17(26-16)15-4-2-1
    -3-5-15/h1-7H,8-14H2;
    VQODBXUPRRJDAB-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(o2)CN3C(=O)CSC34CCN(CC4)
    C(=O)CCl; ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc
    3oc(cc3)c4ccccc4    		 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
    25283
    J51    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-8(1
    2)11-10(13)14-7-9-5-3-2-4
    -6-9/h2-6H,7H2,1H3,(H,11,
    12,13);
    IMSURJCYZMGADJ-UHFFFAOYSA-N    		 CC(=O)NC(=O)OCc1ccccc1; N(C(OCc1ccccc1)=
    O)C(C)=O    		 benzyl acetylcarbamate
    25284
    J52    		 1 C4 Fe N2 Ni O2 InChI=1S/2CN.2CO.Fe.Ni/c4
    *1-2;;/q;;;+1;;;
    MJFCHCXJXOCHFY-UHFFFAOYSA-N    		 [Ni]C#[O+].O=C=[Fe](C#N)C#N; C(#N)[Fe](=
    C=O)(C#N)[Ni]C#[O+]    		 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron
    25285
    J53    		 1 C33 H43 N O4 InChI=1S/C33H43NO4/c1-3-5
    -12-38-30-11-6-22(16-26(4
    -2)32(36)37)17-28(30)21-3
    4-31(35)27-7-9-29(10-8-27
    )33-18-23-13-24(19-33)15-
    25(14-23)20-33/h6-11,17,2
    3-26H,3-5,12-16,18-21H2,1
    -2H3,(H,34,35)(H,36,37)/t
    23-,24+,25-,26-,33-/m0/s1;
    DEFUFGZNKMSDHW-KVJCSQNRSA-N    		 CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2c
    cc(cc2)C34CC5CC(CC(C5)C3)C4; CCCCOc1ccc(
    C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34
    CC5CC(CC(C5)C3)C4; O=C(O)C(CC)Cc1cc(c(OC
    CCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3)
    C4)C5; CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C3
    4CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O; CCC
    COc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)
    CC(C5)C4)CC(CC)C(=O)O    		 (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid
    25286
    J54
    DB08007    		 1 C11 H14 N2 O4 InChI=1S/C11H14N2O4/c14-9
    (10(15)16)7-13-11(17)12-6
    -8-4-2-1-3-5-8/h1-5,9,14H
    ,6-7H2,(H,15,16)(H2,12,13
    ,17)/t9-/m1/s1;
    KGFDIRSBGRVEFZ-SECBINFHSA-N    		 c1ccc(cc1)CNC(=O)NC[C@H](C(=O)O)O; O[CH]
    (CNC(=O)NCc1ccccc1)C(O)=O; O[C@H](CNC(=O
    )NCc1ccccc1)C(O)=O; O=C(O)C(O)CNC(=O)NCc
    1ccccc1; c1ccc(cc1)CNC(=O)NCC(C(=O)O)O    		 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
    25287
    J55
    CHEMBL3890777
    ZINC000584905600    		 11 C18 H16 Br N7 O3 S InChI=1S/C18H16BrN7O3S/c1
    9-11-4-1-5-12(22-11)23-17
    (29)18-25(7-8-30-18)13(27
    )9-26-16-10(3-2-6-21-16)1
    4(24-26)15(20)28/h1-6,18H
    ,7-9H2,(H2,20,28)(H,22,23
    ,29)/t18-/m0/s1;
    AOOWOKALXAVACG-SFHVURJKSA-N    		 c1cc(nc(c1)Br)NC(=O)[C@H]2N(CCS2)C(=O)Cn
    3c4c(cccn4)c(n3)C(=O)N; NC(=O)c1nn(CC(=O
    )N2CCS[CH]2C(=O)Nc3cccc(Br)n3)c4ncccc14;
    c1cc(nc(c1)Br)NC(=O)C2N(CCS2)C(=O)Cn3c4
    c(cccn4)c(n3)C(=O)N; NC(=O)c1nn(CC(=O)N2
    CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14; O
    =C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc
    4nc(ccc4)Br    		 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
    25288
    J56
    CHEMBL3924715
    ZINC000584905602    		 11 C18 H16 Br N5 O2 S InChI=1S/C18H16BrN5O2S/c1
    9-14-6-3-7-15(21-14)22-17
    (26)18-23(8-9-27-18)16(25
    )11-24-13-5-2-1-4-12(13)1
    0-20-24/h1-7,10,18H,8-9,1
    1H2,(H,21,22,26)/t18-/m0/
    s1;
    JSZBVXMPHMCOIC-SFHVURJKSA-N    		 Brc1cccc(NC(=O)[C@@H]2SCCN2C(=O)Cn3ncc4c
    cccc34)n1; c1ccc2c(c1)cnn2CC(=O)N3CCSC3C
    (=O)Nc4cccc(n4)Br; c1ccc2c(c1)cnn2CC(=O)
    N3CCS[C@H]3C(=O)Nc4cccc(n4)Br; Brc1cccc(
    NC(=O)[CH]2SCCN2C(=O)Cn3ncc4ccccc34)n1;
    O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc
    4)Br    		 (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
    25289
    J57
    CHEMBL5266566    		 1 C18 H18 O3 InChI=1S/C18H18O3/c1-12(2
    )14-4-3-5-15(11-14)16-10-
    13(6-8-17(16)19)7-9-18(20
    )21/h3-12,19H,1-2H3,(H,20
    ,21)/b9-7+;
    CIHKFLQGYXDCJN-VQHVLOKHSA-N    		 CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=O)O; CC(
    C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O; CC(C)c
    1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O; CC(C)c1
    cccc(c1)c2cc(\C=C\C(O)=O)ccc2O    		 (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid
    25290
    J58
    CHEMBL4871572
    ZINC000014983620    		 1 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-7-5-
    3-4(9)1-2-6(5)10-11-7/h1-
    3H,9H2,(H,10,11);
    AOKHRTSXJINPPJ-UHFFFAOYSA-N    		 c1cc2c(cc1N)c([nH]n2)Br; Nc1ccc2n[nH]c(B
    r)c2c1    		 3-bromanyl-2~{H}-indazol-5-amine
    25291
    J59
    CHEMBL844
    DB00484
    ZINC000021303210    		 1 C11 H10 Br N5 InChI=1S/C11H10BrN5/c12-9
    -7(17-11-15-5-6-16-11)1-2
    -8-10(9)14-4-3-13-8/h1-4H
    ,5-6H2,(H2,15,16,17);
    XYLJNLCSTIOKRM-UHFFFAOYSA-N    		 c1cc(c(c2c1nccn2)Br)NC3=NCCN3; Brc1c(NC2
    =NCCN2)ccc3nccnc13    		 Brimonidine
    25292
    J5A    		 1 C7 H8 Br N O S InChI=1S/C7H8BrNOS/c1-5(1
    0)9-3-7-2-6(8)4-11-7/h2,4
    H,3H2,1H3,(H,9,10);
    GPLBTWBXJXXSBT-UHFFFAOYSA-N    		 CC(=O)NCc1cc(cs1)Br; CC(=O)NCc1scc(Br)c1 N-[(4-bromothiophen-2-yl)methyl]acetamide
    25293
    J5B    		 1 C10 H20 O7 InChI=1S/C10H20O7/c1-5(12
    )2-3-16-10-9(15)8(14)7(13
    )6(4-11)17-10/h5-15H,2-4H
    2,1H3/t5-,6-,7-,8+,9-,10+
    /m1/s1;
    IQTXPPTUXXJFDH-JQRWTQJCSA-N    		 CC(CCOC1C(C(C(C(O1)CO)O)O)O)O; C[CH](O)C
    CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; C[
    C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H]
    (O1)CO)O)O)O)O; C[C@@H](O)CCO[C@H]1O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]1O    		 (3R)-3-hydroxybutyl alpha-D-glucopyranoside;
    (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(3~{R})-3-oxidanylbutoxy]oxane-3,4,5-triol;
    reacted 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE;
    (3R)-3-hydroxybutyl alpha-D-glucoside;
    (3R)-3-hydroxybutyl D-glucoside;
    (3R)-3-hydroxybutyl glucoside
    25294
    J5C
    CHEMBL762
    DB00935
    ZINC000000057435    		 2 C16 H24 N2 O InChI=1S/C16H24N2O/c1-10-
    8-13(16(3,4)5)15(19)11(2)
    12(10)9-14-17-6-7-18-14/h
    8,19H,6-7,9H2,1-5H3,(H,17
    ,18);
    WYWIFABBXFUGLM-UHFFFAOYSA-N    		 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C; Cc1c
    c(c(c(c1CC2=NCCN2)C)O)C(C)(C)C    		 Oxymetazoline
    25295
    J5D    		 1 C10 H12 F N O InChI=1S/C10H12FNO/c1-7-5
    -9(3-4-10(7)11)6-12-8(2)1
    3/h3-5H,6H2,1-2H3,(H,12,1
    3);
    GEEDCVIVOYJQIC-UHFFFAOYSA-N    		 CC(=O)NCc1cc(c(cc1)F)C; CC(=O)NCc1ccc(F)
    c(C)c1; Cc1cc(ccc1F)CNC(=O)C    		 N-[(4-fluoro-3-methylphenyl)methyl]acetamide
    25296
    J5E
    CHEMBL4083889    		 1 C21 H21 F2 N3 O4 S InChI=1S/C21H21F2N3O4S/c1
    -11-2-5-13(6-3-11)31-21-2
    0(29)18(19(28)17(10-27)30
    -21)26-9-16(24-25-26)12-4
    -7-14(22)15(23)8-12/h2-9,
    17-21,27-29H,10H2,1H3/t17
    -,18+,19+,20-,21+/m1/s1;
    DWZCKGAEDMIIIZ-IFLJBQAJSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4ccc(c(c4)F)F)O; Cc1ccc(cc1)S[C@H]2[C@@H
    ]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c
    cc(c(c4)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH
    ](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(F)c4)
    cc1; Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C
    @@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(F)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25297
    J5F
    CHEMBL3401461
    ZINC000072316693    		 1 C30 H37 N3 O InChI=1S/C30H37N3O/c1-4-8
    -22-10-12-23(13-11-22)24-
    14-16-25(17-15-24)33(20-2
    8(31)21(3)5-2)30(34)27-19
    -26(27)29-9-6-7-18-32-29/
    h6-7,9-18,21,26-28H,4-5,8
    ,19-20,31H2,1-3H3/t21-,26
    +,27+,28+/m0/s1;
    OBGKRTYDTRUMGO-RFNYNIMXSA-N    		 CCCc1ccc(cc1)c2ccc(cc2)N(C[C@@H](N)[C@@H
    ](C)CC)C(=O)[C@@H]3C[C@H]3c4ccccn4; CCCc
    1ccc(cc1)c2ccc(cc2)N(CC(C(C)CC)N)C(=O)C3
    CC3c4ccccn4; CCCc1ccc(cc1)c2ccc(cc2)N(C[
    CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4
    ; CCCc1ccc(cc1)c2ccc(cc2)N(C[C@H]([C@@H]
    (C)CC)N)C(=O)[C@@H]3C[C@H]3c4ccccn4    		 (1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide
    25298
    J5G
    ZINC000000152876    		 1 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c1-4-3-
    6(8-10-4)7-5(2)9/h3H,1-2H
    3,(H,7,8,9);
    CUYZUESBPHQWRI-UHFFFAOYSA-N    		 c1(C)onc(NC(=O)C)c1; CC(=O)Nc1cc(C)on1;
    Cc1cc(no1)NC(=O)C    		 N-(5-methyl-1,2-oxazol-3-yl)acetamide
    25299
    J5H
    ZINC000096068396    		 3 C32 H42 N7 O17 P3 S InChI=1S/C32H42N7O17P3S/c
    1-32(2,26(42)29(43)35-10-
    9-22(40)34-11-12-60-31(44
    )20-8-7-18-5-3-4-6-19(18)
    13-20)15-53-59(50,51)56-5
    8(48,49)52-14-21-25(55-57
    (45,46)47)24(41)30(54-21)
    39-17-38-23-27(33)36-16-3
    7-28(23)39/h3-8,13,16-17,
    21,24-26,30,41-42H,9-12,1
    4-15H2,1-2H3,(H,34,40)(H,
    35,43)(H,48,49)(H,50,51)(
    H2,33,36,37)(H2,45,46,47)
    /t21-,24-,25-,26+,30-/m1/
    s1;
    DPWZDDZXXDPFNM-YGFBVEKBSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc5c
    cccc5c4; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O
    )c4ccc5ccccc5c4)O; CC(C)(CO[P](O)(=O)O[P
    ](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=
    O)NCCC(=O)NCCSC(=O)c4ccc5ccccc5c4; CC(C)
    (COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS
    C(=O)c4ccc5ccccc5c4)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] naphthalene-2-carbothioate
    25300
    J5I
    CHEMBL3586688
    ZINC000016343284    		 1 C10 H9 N O InChI=1S/C10H9NO/c1-7-6-8
    -4-2-3-5-9(8)11-10(7)12/h
    2-6H,1H3,(H,11,12);
    POYSUXIHCXBJPN-UHFFFAOYSA-N    		 CC1=Cc2ccccc2NC1=O 3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE
    25301
    J5J    		 1 C10 H11 N O InChI=1S/C10H11NO/c1-8-4-
    3-5-10(6-8)7-11-9(2)12/h3
    -7H,1-2H3/b11-7+;
    KRUUSEWHYKJFLD-YRNVUSSQSA-N    		 CC(=O)N=[C@H]c1cc(ccc1)C; Cc1cccc(c1)C=N
    C(=O)C; Cc1cccc(c1)/C=N/C(=O)C; CC(=O)N=
    Cc1cccc(C)c1    		 N-[(E)-(3-methylphenyl)methylidene]acetamide
    25302
    J5K
    CHEMBL4597222    		 3 C20 H25 N5 O2 InChI=1S/C20H25N5O2/c21-1
    6(11-14-5-2-1-3-6-14)20(2
    7)25-10-4-7-17(25)19(26)2
    4-13-15-8-9-18(22)23-12-1
    5/h1-3,5-6,8-9,12,16-17H,
    4,7,10-11,13,21H2,(H2,22,
    23)(H,24,26)/t16-,17+/m1/
    s1;
    IWAABGNHPAYUJJ-SJORKVTESA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(nc
    3)N)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3ccc(N)nc3; c1ccc(cc1)C[C@H](C(=
    O)N2CCC[C@H]2C(=O)NCc3ccc(nc3)N)N; N[CH]
    (Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(N
    )nc3    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide;
    D-Phe-Pro-p-aminopyridine
    25303
    J5L
    CHEMBL3426611
    ZINC000230458901    		 2 C32 H43 N5 O10 S InChI=1S/C32H43N5O10S/c1-
    19(2)14-37(48(41,42)21-10
    -11-22-25(13-21)46-31(34-
    4)35-22)15-24(38)23(12-20
    -8-6-5-7-9-20)36-32(40)47
    -27-17-45-30-29(27)26(16-
    44-30)43-18-28(39)33-3/h5
    -11,13,19,23-24,26-27,29-
    30,38H,12,14-18H2,1-4H3,(
    H,33,39)(H,34,35)(H,36,40
    )/t23-,24+,26-,27-,29-,30
    +/m0/s1;
    QSRBYIILHLAKAT-VYOLJQCBSA-N    		 CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](
    Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4
    ccc5NC(Oc5c4)=NC)[CH]12; CC(C)CN(C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2[C@H](CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc
    5c(c4)O/C(=N\C)/N5; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O
    )(=O)c4ccc5c(c4)OC(=NC)N5; CNC(=O)CO[C@H
    ]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3cccc
    c3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC
    (Oc5c4)=NC)[C@H]12; O=S(=O)(c2cc1O\C(=N/
    C)Nc1cc2)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OC
    C(=O)NC)COC4OC3)Cc5ccccc5
    25304
    J5M    		 1 C12 H10 F3 N O InChI=1S/C12H10F3NO/c1-9(
    17)16-7-3-5-10-4-2-6-11(8
    -10)12(13,14)15/h2,4,6,8H
    ,7H2,1H3,(H,16,17);
    UYLIEUNFURJQLH-UHFFFAOYSA-N    		 CC(=O)NCC#Cc1cccc(c1)C(F)(F)F; CC(=O)NCC
    #Cc1cccc(C(F)(F)F)c1    		 N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
    25305
    J5N    		 1 C29 H36 F N5 O4 S InChI=1S/C29H36FN5O4S/c1-
    5-18-15-35(24-22(36)16-39
    -25(18)24)28(38)21(14-17(
    2)3)31-27(37)20-8-6-19(7-
    9-20)23-26(30)40-29(32-23
    )34-12-10-33(4)11-13-34/h
    1,6-9,17-18,21-22,24-25,3
    6H,10-16H2,2-4H3,(H,31,37
    )/t18-,21+,22+,24-,25-/m1
    /s1;
    LXQZJMLAONLFAB-KFGZMKLQSA-N    		 CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3C
    CN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)
    [CH]45; CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H
    ]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3)
    c4c(sc(n4)N5CCN(CC5)C)F; CC(C)CC(C(=O)N1
    CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(s
    c(n4)N5CCN(CC5)C)F; CC(C)C[C@H](NC(=O)c1
    ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C
    @@H](C#C)[C@H]5OC[C@H](O)[C@@H]45    		 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
    25306
    J5P    		 1 C8 H14 N2 O4 S InChI=1S/C8H14N2O4S/c1-6(
    11)9-10-8(12)4-7-2-3-15(1
    3,14)5-7/h7H,2-5H2,1H3,(H
    ,9,11)(H,10,12)/t7-/m0/s1;
    DIHAZQXZGGBQIS-ZETCQYMHSA-N    		 CC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1; CC(=
    O)NNC(=O)C[C@@H]1CC[S](=O)(=O)C1; CC(=O)
    NNC(=O)C[CH]1CC[S](=O)(=O)C1; CC(=O)NNC(
    =O)CC1CCS(=O)(=O)C1    		 N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide
    25307
    J5Q
    CHEMBL4091660    		 1 C21 H22 F N3 O4 S InChI=1S/C21H22FN3O4S/c1-
    12-5-7-15(8-6-12)30-21-20
    (28)18(19(27)17(11-26)29-
    21)25-10-16(23-24-25)13-3
    -2-4-14(22)9-13/h2-10,17-
    21,26-28H,11H2,1H3/t17-,1
    8+,19+,20-,21+/m1/s1;
    LTAMTECRMDNLJJ-IFLJBQAJSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4cccc(c4)F)O; Cc1ccc(S[C@@H]2O[C@H](CO)[
    C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cccc(F)
    c4)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([
    C@H]([C@H](O2)CO)O)n3cc(nn3)c4cccc(c4)F)
    O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH
    ]2O)n3cc(nn3)c4cccc(F)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25308
    J5R
    CHEMBL4857993    		 4 C14 H7 Cl O4 InChI=1S/C14H7ClO4/c15-9-
    2-1-3-10-12(9)13(16)8-5-4
    -7(14(17)18)6-11(8)19-10/
    h1-6H,(H,17,18);
    HVNIYRBLTIFYAJ-UHFFFAOYSA-N    		 OC(=O)c1ccc2C(=O)c3c(Cl)cccc3Oc2c1; c1cc
    2c(c(c1)Cl)C(=O)c3ccc(cc3O2)C(=O)O    		 8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid
    25309
    J5S    		 1 C10 H11 N O InChI=1S/C10H11NO/c1-8-3-
    5-10(6-4-8)7-11-9(2)12/h3
    -7H,1-2H3/b11-7+;
    YVPMBCGPWUFIIG-YRNVUSSQSA-N    		 Cc1ccc(cc1)C=NC(=O)C; c1c(\C=N\C(=O)C)cc
    c(c1)C; Cc1ccc(cc1)/C=N/C(=O)C; CC(=O)N=
    Cc1ccc(C)cc1    		 N-[(E)-(4-methylphenyl)methylidene]acetamide
    25310
    J5T    		 4 C27 H35 Cl F N5 O4 S InChI=1S/C27H35ClFN5O4S/c
    1-15(2)12-19(26(37)34-13-
    18(28)23-22(34)20(35)14-3
    8-23)30-25(36)17-6-4-16(5
    -7-17)21-24(29)39-27(31-2
    1)33-10-8-32(3)9-11-33/h4
    -7,15,18-20,22-23,35H,8-1
    4H2,1-3H3,(H,30,36)/t18-,
    19+,20+,22-,23-/m1/s1;
    OXNKTCQYKNTCGL-NBRHSQTJSA-N    		 CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3C
    CN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[
    CH]45; CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]
    2[C@H]1[C@H](CO2)O)Cl)NC(=O)c3ccc(cc3)c4
    c(sc(n4)N5CCN(CC5)C)F; CC(C)C[C@H](NC(=O
    )c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4
    C[C@@H](Cl)[C@H]5OC[C@H](O)[C@@H]45; CC(
    C)CC(C(=O)N1CC(C2C1C(CO2)O)Cl)NC(=O)c3cc
    c(cc3)c4c(sc(n4)N5CCN(CC5)C)F    		 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
    25311
    J5U    		 1 C29 H37 N9 S InChI=1S/C29H37N9S/c1-4-1
    0-38(29-33-24(19-39-29)28
    -34-26(30)17-27(31)35-28)
    25-16-21(6-5-20(25)2)22-7
    -8-23(32-18-22)9-11-37-14
    -12-36(3)13-15-37/h5-8,16
    -19H,4,9-15H2,1-3H3,(H4,3
    0,31,34,35);
    YNFSLZUCOOMOSV-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)
    c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1scc(n1)c
    2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C
    )CC5)nc4    		 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    25312
    J5V    		 1 C11 H11 N O InChI=1S/C11H11NO/c1-10(1
    3)12-9-5-8-11-6-3-2-4-7-1
    1/h2-4,6-7H,9H2,1H3,(H,12
    ,13);
    MEDMJWLHQZDCBX-UHFFFAOYSA-N    		 C(c1ccccc1)#CCNC(=O)C; CC(=O)NCC#Cc1cccc
    c1    		 N-(3-phenylprop-2-yn-1-yl)acetamide
    25313
    J5W
    CHEMBL4063882    		 1 C21 H22 F N3 O4 S InChI=1S/C21H22FN3O4S/c1-
    12-6-8-13(9-7-12)30-21-20
    (28)18(19(27)17(11-26)29-
    21)25-10-16(23-24-25)14-4
    -2-3-5-15(14)22/h2-10,17-
    21,26-28H,11H2,1H3/t17-,1
    8+,19+,20-,21+/m1/s1;
    SPWDDLPVHYIRJF-IFLJBQAJSA-N    		 Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)n3cc(nn3)c4ccccc4F)O; Cc1ccc(
    cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4ccccc4
    F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([
    CH]2O)n3cc(nn3)c4ccccc4F)cc1; Cc1ccc(S[C
    @@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3
    cc(nn3)c4ccccc4F)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25314
    J5X    		 1 C19 H24 O4 InChI=1S/C19H24O4/c1-10-8
    -18-9-11(10)4-5-12(18)19-
    7-3-6-17(2,16(22)23-19)14
    (19)13(18)15(20)21/h11-14
    H,1,3-9H2,2H3,(H,20,21)/t
    11-,12-,13-,14-,17-,18+,1
    9-/m1/s1;
    MHVYWTXXZIFXDT-YGNOGLJPSA-N    		 C[C]12CCC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC
    5=C)[CH]([CH]23)C(O)=O; C[C@@]12CCC[C@@]
    3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C
    (=C)C5)C(=O)O)OC2=O; C[C@]12CCC[C@@]3(OC
    1=O)[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([
    C@H]23)C(O)=O; CC12CCCC3(C1C(C45C3CCC(C4
    )C(=C)C5)C(=O)O)OC2=O    		 Gibberellin A9
    25315
    J5Y
    CHEMBL3355192
    ZINC000219083331    		 1 C34 H32 Cl F N6 O2 InChI=1S/C34H32ClFN6O2/c1
    -22-6-7-24(35)19-32(22)42
    -16-14-41(15-17-42)26-8-9
    -28(29(36)20-26)33(43)40-
    31(34(44)39-25-10-12-37-1
    3-11-25)18-23-21-38-30-5-
    3-2-4-27(23)30/h2-13,19-2
    1,31,38H,14-18H2,1H3,(H,4
    0,43)(H,37,39,44)/t31-/m1
    /s1;
    JYSKTRNZALHBHU-WJOKGBTCSA-N    		 Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC
    (Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl; O=
    C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(
    Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6; Cc1ccc(
    cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc
    4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl; Cc1cc
    c(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@
    H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6; Cc1
    ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[
    CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6    		 Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
    25316
    J5Z
    CHEMBL492529
    DB08008
    ZINC000040423124    		 1 C13 H10 F3 N5 InChI=1S/C13H10F3N5/c1-8-
    6-11(21-12(19-8)17-7-18-2
    1)20-10-4-2-9(3-5-10)13(1
    4,15)16/h2-7,20H,1H3;
    LRHHXKBKRNNFRV-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F; C
    c1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1; FC(F
    )(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C    		 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    25317
    J60
    CHEMBL13485
    DB08009
    ZINC000003989259    		 7 C22 H27 Cl N4 O2 InChI=1S/C22H27ClN4O2/c1-
    5-27(6-2)10-9-24-22(29)20
    -13(3)19(25-14(20)4)12-17
    -16-11-15(23)7-8-18(16)26
    -21(17)28/h7-8,11-12,25H,
    5-6,9-10H2,1-4H3,(H,24,29
    )(H,26,28)/b17-12-;
    XPLJEFSRINKZLC-ATVHPVEESA-N    		 CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c
    cc(Cl)cc23)c1C; O=C(NCCN(CC)CC)c1c(c(nc1
    C)/C=C3/c2cc(Cl)ccc2NC3=O)C; CCN(CC)CCNC
    (=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC2=O)
    Cl)C; CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C
    (=O)Nc3ccc(Cl)cc\23)c1C; CCN(CC)CCNC(=O)
    c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)Cl)C    		 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
    25318
    J61
    ZINC000000333595    		 1 C9 H9 Cl N2 O2 InChI=1S/C9H9ClN2O2/c1-6(
    13)11-12-9(14)7-4-2-3-5-8
    (7)10/h2-5H,1H3,(H,11,13)
    (H,12,14);
    JARLZRSFUFGXQH-UHFFFAOYSA-N    		 CC(=O)NNC(=O)c1ccccc1Cl; N(C(c1ccccc1Cl)
    =O)NC(=O)C    		 N'-acetyl-2-chlorobenzohydrazide
    25319
    J62
    CHEMBL4072396    		 1 C22 H24 F N3 O4 S InChI=1S/C22H24FN3O4S/c1-
    12-3-6-15(7-4-12)31-22-21
    (29)19(20(28)18(11-27)30-
    22)26-10-17(24-25-26)14-5
    -8-16(23)13(2)9-14/h3-10,
    18-22,27-29H,11H2,1-2H3/t
    18-,19+,20+,21-,22+/m1/s1;
    YMMGKBVLXHTWGR-CTWRKMMKSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4ccc(c(c4)C)F)O; Cc1ccc(S[CH]2O[CH](CO)[
    CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(F)c(C)c
    4)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C
    @H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)
    F)O; Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C
    @@H]([C@H]2O)n3cc(nn3)c4ccc(F)c(C)c4)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(4-fluoranyl-3-methyl-phenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    25320
    J63
    CHEMBL4095043    		 1 C22 H30 N2 O4 InChI=1S/C22H30N2O4/c1-16
    (2)20-19(13-17-9-5-3-6-10
    -17)23(22(26)24(27)21(20)
    25)15-28-14-18-11-7-4-8-1
    2-18/h4,7-8,11-12,16-17,2
    7H,3,5-6,9-10,13-15H2,1-2
    H3;
    ROZLWEMOPMWULZ-UHFFFAOYSA-N    		 CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC
    3CCCCC3; O=C3C(=C(CC1CCCCC1)N(COCc2ccccc
    2)C(N3O)=O)C(C)C; CC(C)C1=C(CC2CCCCC2)N(
    COCc3ccccc3)C(=O)N(O)C1=O    		 1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
    25321
    J64    		 1 C7 H8 Cl N O S InChI=1S/C7H8ClNOS/c1-5(1
    0)9-4-6-2-3-7(8)11-6/h2-3
    H,4H2,1H3,(H,9,10);
    SYBYQBLOZYRNQY-UHFFFAOYSA-N    		 CC(=O)NCc1ccc(s1)Cl; N(Cc1ccc(Cl)s1)C(C)
    =O; CC(=O)NCc1sc(Cl)cc1    		 N-[(5-chlorothiophen-2-yl)methyl]acetamide
    25322
    J66
    CHEMBL276057
    ZINC000000098179    		 6 C8 H5 N O3 InChI=1S/C8H5NO3/c10-7-5-
    3-1-2-4-6(5)8(11)9(7)12/h
    1-4,12H;
    CFMZSMGAMPBRBE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C2=O)O; ON1C(=O)c2cccc
    c2C1=O    		 2-oxidanylisoindole-1,3-dione
    25323
    J67
    CHEMBL561540
    DB08010
    ZINC000039261472    		 1 C25 H19 F N2 O4 InChI=1S/C25H19FN2O4/c26-
    20-11-18(24-19(12-20)14-3
    1-15-32-24)13-28-21-8-4-7
    -17(22(21)23(27-30)25(28)
    29)10-9-16-5-2-1-3-6-16/h
    1-12,30H,13-15H2/b10-9+,2
    7-23-;
    DDHASJXGNUWZTM-ZLEWNXFRSA-N    		 O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(
    \C=C\c5ccccc5)c14; c1ccc(cc1)\C=C\c2cccc
    3c2/C(=N/O)/C(=O)N3Cc4cc(cc5c4OCOC5)F; O
    N=C1C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(C=C
    c5ccccc5)c14; O=C3C(=N\O)/c2c(\C=C\c1ccc
    cc1)cccc2N3Cc5cc(F)cc4c5OCOC4; c1ccc(cc1
    )C=Cc2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c4OCO
    C5)F    		 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
    25324
    J69
    CHEMBL49996
    ZINC000001680392    		 6 C5 H8 O2 InChI=1S/C5H8O2/c1-4(2)5(
    6)7-3/h1H2,2-3H3;
    VVQNEPGJFQJSBK-UHFFFAOYSA-N    		 COC(=O)C(C)=C; CC(=C)C(=O)OC methyl 2-methylprop-2-enoate;
    methyl methacrylate
    25325
    J6A    		 1 C22 H23 F3 N2 O3 InChI=1S/C22H23F3N2O3/c23
    -17-11-16(12-18(24)20(17)
    25)14-6-8-15(9-7-14)21(22
    (29)27-30)26-19(28)10-13-
    4-2-1-3-5-13/h6-9,11-13,2
    1,30H,1-5,10H2,(H,26,28)(
    H,27,29)/t21-/m1/s1;
    RSVDOQRQHCVNDT-OAQYLSRUSA-N    		 C1CCCCC1CC(=O)NC(c2ccc(cc2)c3cc(F)c(F)c(
    F)c3)C(=O)NO; c1cc(ccc1c2cc(c(c(c2)F)F)F
    )[C@H](C(=O)NO)NC(=O)CC3CCCCC3; ONC(=O)[
    C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(
    F)c(F)c3; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C
    (=O)NO)NC(=O)CC3CCCCC3; ONC(=O)[CH](NC(=
    O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 (2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    25326
    J6B    		 2 C27 H37 F N6 O4 S InChI=1S/C27H37FN6O4S/c1-
    15(2)10-20(26(37)34-12-19
    (29)24-23(34)22(35)13-38-
    24)30-25(36)16-4-5-17(18(
    28)11-16)21-14-39-27(31-2
    1)33-8-6-32(3)7-9-33/h4-5
    ,11,14-15,19-20,22-24,35H
    ,6-10,12-13,29H2,1-3H3,(H
    ,30,36)/t19-,20+,22+,23-,
    24-/m1/s1;
    ZHJAUJFKEWMTLB-WPMOPGCQSA-N    		 CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1
    [C@H](CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n
    4)N5CCN(CC5)C; CC(C)C[C@H](NC(=O)c1ccc(c
    (F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H
    ](N)[C@H]5OC[C@H](O)[C@@H]45; CC(C)CC(C(
    =O)N1CC(C2C1C(CO2)O)N)NC(=O)c3ccc(c(c3)F
    )c4csc(n4)N5CCN(CC5)C; CC(C)C[CH](NC(=O)
    c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N
    4C[CH](N)[CH]5OC[CH](O)[CH]45    		 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
    25327
    J6C    		 1 C20 H32 InChI=1S/C20H32/c1-14(2)1
    5-7-9-17-16(13-15)8-10-18
    -19(3,4)11-6-12-20(17,18)
    5/h7,14,18H,6,8-13H2,1-5H
    3/t18-,20+/m0/s1;
    BGVUIJDZTQIJIO-AZUAARDMSA-N    		 CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C
    1; CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]
    23C)C1; CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@]
    2(CCCC3(C)C)C; CC(C)C1=CCC2=C(C1)CCC3C2(
    CCCC3(C)C)C    		 Miltiradiene;
    (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene
    25328
    J6D
    CHEMBL4549638    		 1 C33 H30 F N5 O5 S InChI=1S/C33H30FN5O5S/c1-
    4-39(45(3,42)43)26-19-27-
    25(28(31(41)35-2)29(44-27
    )20-9-11-23(34)12-10-20)1
    8-24(26)21-7-5-8-22(17-21
    )30(40)38-33(13-14-33)32-
    36-15-6-16-37-32/h5-12,15
    -19H,4,13-14H2,1-3H3,(H,3
    5,41)(H,38,40);
    AWFOIGBVORNGMF-UHFFFAOYSA-N    		 CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5n
    cccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(=
    O)C; c1(ccc(F)cc1)c2oc6c(c2C(=O)NC)cc(c3
    cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c6)N(S(=
    O)(=O)C)CC; CCN(c1cc2oc(c3ccc(F)cc3)c(C(
    =O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6nccc
    n6)[S](C)(=O)=O    		 6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
    25329
    J6E
    CHEMBL5095239    		 2 C21 H23 F N6 O2 InChI=1S/C21H23FN6O2/c22-
    17-4-3-15(24-21(29)27-6-1
    -2-7-27)13-16(17)18-5-8-2
    8-19(14-23-20(28)25-18)26
    -9-11-30-12-10-26/h3-5,8,
    13-14H,1-2,6-7,9-12H2,(H,
    24,29);
    SAJUCKZZYFFICP-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N
    5CCOCC5)F; Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn
    4c(cnc4n3)N5CCOCC5    		 ~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
    25330
    J6F
    ZINC000100048327    		 1 C12 H18 N4 O2 S InChI=1S/C12H18N4O2S/c1-3
    -4-5-6-7-16-8-9(13-12(16)
    19)15(2)11(18)14-10(8)17/
    h3-7H2,1-2H3,(H,13,19)(H,
    14,17,18);
    UXIHCIYDMGYKSF-UHFFFAOYSA-N    		 CCCCCCN1C2=C(NC1=S)N(C(=O)NC2=O)C; CCCCC
    CN1C(=S)NC2=C1C(=O)NC(=O)N2C    		 7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
    25331
    J6H    		 1 C14 H12 Cl N O3 InChI=1S/C14H12ClNO3/c15-
    11-3-1-9(2-4-11)12(8-14(1
    8)19)10-5-6-16-13(17)7-10
    /h1-7,12H,8H2,(H,16,17)(H
    ,18,19)/t12-/m0/s1;
    RZFNRBHPNHJUJR-LBPRGKRZSA-N    		 c1cc(ccc1C(CC(=O)O)C2=CC(=O)NC=C2)Cl; OC
    (=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2; O
    C(=O)C[C@@H](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
    ; c1cc(ccc1[C@H](CC(=O)O)C2=CC(=O)NC=C2)
    Cl    		 (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid
    25332
    J6I    		 4 C16 H15 N3 O InChI=1S/C16H15N3O/c17-10
    -13-15(20-11-6-2-1-3-7-11
    )12-8-4-5-9-14(12)19-16(1
    3)18/h2,4-6,8-9,11H,1,3,7
    H2,(H2,18,19)/t11-/m1/s1;
    QSUVASQKOYGTCC-LLVKDONJSA-N    		 Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N; N#Cc1
    c(OC2C=CCCC2)c2ccccc2nc1N; Nc1nc2ccccc2c
    (O[C@H]3CCCC=C3)c1C#N; c1ccc2c(c1)c(c(c(
    n2)N)C#N)OC3CCCC=C3; c1ccc2c(c1)c(c(c(n2
    )N)C#N)O[C@H]3CCCC=C3    		 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile
    25333
    J6J    		 1 C33 H29 F2 N5 O4 InChI=1S/C33H29F2N5O4/c1-
    4-37-25-15-27-23(28(31(42
    )36-2)29(44-27)18-5-8-20(
    34)9-6-18)14-22(25)19-7-1
    0-26(43-3)24(13-19)30(41)
    40-33(11-12-33)32-38-16-2
    1(35)17-39-32/h5-10,13-17
    ,37H,4,11-12H2,1-3H3,(H,3
    6,42)(H,40,41);
    BVKBIOLUEGUBHD-UHFFFAOYSA-N    		 CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4
    ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6; CC
    Nc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc
    (cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC; c1
    (ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C
    (=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC    		 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
    25334
    J6K    		 1 C26 H28 N4 O5 S InChI=1S/C26H28N4O5S/c1-1
    7-10-11-18(12-20(17)16-29
    (2)36(33,34)21-8-6-5-7-9-
    21)22(15-25(31)32)19-13-2
    3-26(24(14-19)35-4)30(3)2
    8-27-23/h5-14,22H,15-16H2
    ,1-4H3,(H,31,32)/t22-/m0/
    s1;
    VVWDXVKKAYFKNL-QFIPXVFZSA-N    		 COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C
    )c(CN(C)[S](=O)(=O)c4ccccc4)c3; COc1cc(c
    c2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(
    C)[S](=O)(=O)c4ccccc4)c3; Cc1ccc(cc1CN(C
    )S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c(
    c(c3)OC)n(nn4)C; Cc1ccc(cc1CN(C)S(=O)(=O
    )c2ccccc2)C(CC(=O)O)c3cc4c(c(c3)OC)n(nn4
    )C    		 (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
    25335
    J6L
    CHEMBL3311038    		 1 C23 H22 O6 InChI=1S/C23H22O6/c1-23(2
    )9-8-13-17(29-23)7-6-14-2
    1(24)16(12-28-22(13)14)15
    -10-19(26-4)20(27-5)11-18
    (15)25-3/h6-12H,1-5H3;
    OBIUGMGQVQMVSK-UHFFFAOYSA-N    		 CC1(C=Cc2c(ccc3c2OC=C(C3=O)c4cc(c(cc4OC)
    OC)OC)O1)C; COc1cc(OC)c(cc1OC)C2=COc3c(c
    cc4OC(C)(C)C=Cc34)C2=O    		 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
    25336
    J6M    		 1 C28 H34 N8 O2 S2 InChI=1S/C28H34N8O2S2/c1-
    4-11-36(28-31-23(18-39-28
    )27-32-25(29)17-26(30)33-
    27)24-16-21(6-5-19(24)2)2
    0-7-9-22(10-8-20)40(37,38
    )35-14-12-34(3)13-15-35/h
    5-10,16-18H,4,11-15H2,1-3
    H3,(H4,29,30,32,33);
    RGXHYCWMXZHIKK-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(cc2)S(=O)(=O)N3CCN
    (CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN(c1s
    cc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(cc
    4)[S](=O)(=O)N5CCN(C)CC5    		 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    25337
    J6N
    CHEMBL4572418
    ZINC000653915645    		 2 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c1-
    20-15-7-4-11(8-14(15)18-1
    9-20)13(9-16(21)22)10-2-5
    -12(17)6-3-10/h2-8,13H,9H
    2,1H3,(H,21,22)/t13-/m1/s
    1;
    LCHKWRPFWJXZAW-CYBMUJFWSA-N    		 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl;
    Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)
    Cl; Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(
    Cl)cc3; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3c
    cc(Cl)cc3    		 (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
    25338
    J6O
    CHEMBL251254
    ZINC000003973253    		 1 C21 H20 O12 InChI=1S/C21H20O12/c22-6-
    13-15(27)17(29)18(30)21(3
    2-13)33-20-16(28)14-11(26
    )4-8(23)5-12(14)31-19(20)
    7-1-2-9(24)10(25)3-7/h1-5
    ,13,15,17-18,21-27,29-30H
    ,6H2/t13-,15+,17+,18-,21+
    /m1/s1;
    OVSQVDMCBVZWGM-DTGCRPNFSA-N    		 c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4
    C(C(C(C(O4)CO)O)O)O)O)O; OC[CH]1O[CH](OC
    2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[
    CH](O)[CH](O)[CH]1O; c1cc(c(cc1C2=C(C(=O
    )c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C
    @H]([C@H](O4)CO)O)O)O)O)O; OC[C@H]1O[C@@
    H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O
    )c4)[C@H](O)[C@@H](O)[C@H]1O    		 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one;
    Hyperoside
    25339
    J6P
    CHEMBL508749
    ZINC000014585647    		 1 C21 H23 Cl2 N3 O InChI=1S/C21H23Cl2N3O/c1-
    19(2)16-9-21-4-3-5-26(21)
    10-20(16,25-18(21)27)8-12
    -11-6-13(22)14(23)7-15(11
    )24-17(12)19/h6-7,16,24H,
    3-5,8-10H2,1-2H3,(H,25,27
    )/t16-,20+,21-/m0/s1;
    GZGGCZADGIBRHT-DQLDELGASA-N    		 CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@
    H]1C[C@@]6(CCCN6C4)C(=O)N5)C; CC1(c2c(c3
    cc(c(cc3[nH]2)Cl)Cl)CC45C1CC6(CCCN6C4)C(
    =O)N5)C; CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5
    c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O; CC1(C)[C@
    @H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl)
    cc6[nH]c15)NC4=O; c1(c(cc3c(c1)nc2C(C4C6
    (Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl    		 (5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
    25340
    J6Q    		 1 C17 H16 Cl N3 O2 InChI=1S/C17H16ClN3O2/c1-
    10-7-11(3-5-14(10)18)13(9
    -17(22)23)12-4-6-16-15(8-
    12)19-20-21(16)2/h3-8,13H
    ,9H2,1-2H3,(H,22,23)/t13-
    /m0/s1;
    KAYDCNXQTQFWMU-ZDUSSCGKSA-N    		 Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(
    C)c3; Cc1cc(ccc1Cl)C(CC(=O)O)c2ccc3c(c2)
    nnn3C; Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3
    ccc(Cl)c(C)c3; Cc1cc(ccc1Cl)[C@H](CC(=O)
    O)c2ccc3c(c2)nnn3C    		 (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
    25341
    J6R    		 3 C42 H66 F N5 O6 S InChI=1S/C42H66FN5O6S/c1-
    9-28(6)37(46-39(51)34-15-
    11-12-20-47(34)8)41(52)48
    (21-13-10-14-26(2)3)35(27
    (4)5)24-36(49)40-45-33(25
    -55-40)38(50)44-32(22-29(
    7)42(53)54)23-30-16-18-31
    (43)19-17-30/h16-19,25-29
    ,32,34-37,49H,9-15,20-24H
    2,1-8H3,(H,44,50)(H,46,51
    )(H,53,54)/t28-,29-,32+,3
    4+,35+,36+,37-/m0/s1;
    XFQABYNPLHNBRH-KHUAJKBRSA-N    		 CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O
    )N(CCCCC(C)C)[C@H](C[C@@H](O)c2scc(n2)C(
    =O)N[C@H](C[C@H](C)C(O)=O)Cc3ccc(F)cc3)C
    (C)C; CCC(C)C(C(=O)N(CCCCC(C)C)C(CC(c1nc
    (cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)O)
    C(C)C)NC(=O)C3CCCCN3C; CC[C@H](C)[C@@H](
    C(=O)N(CCCCC(C)C)[C@H](C[C@H](c1nc(cs1)C
    (=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O
    )O)C(C)C)NC(=O)[C@H]3CCCCN3C; CC[CH](C)[
    CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C)
    [CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C
    )C(O)=O)Cc3ccc(F)cc3)C(C)C    		 (2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid
    25342
    J6S    		 4 C12 H9 N O5 InChI=1S/C12H9NO5/c14-11(
    12(15)16)4-2-1-3-9-5-7-10
    (8-6-9)13(17)18/h1-8H,(H,
    15,16)/b3-1+,4-2+;
    YFKMPGYOVOFESP-ZPUQHVIOSA-N    		 c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-];
    c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[
    O-]; OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-
    ])=O; OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]
    ([O-])=O; C(C([C@H]=C\C=C\c1ccc([N+](=O)
    [O-])cc1)=O)(O)=O    		 (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid;
    4-nitro-cinnamylidenepyruvate, bound form
    25343
    J6T
    CHEMBL4548070    		 6 C23 H23 N O4 InChI=1S/C23H23NO4/c24-21
    (14-25)19-9-4-8-18(12-19)
    17-7-3-5-16(11-17)15-28-2
    2-10-2-1-6-20(22)13-23(26
    )27/h1-12,21,25H,13-15,24
    H2,(H,26,27)/t21-/m1/s1;
    XHLXBWRISOPXQB-OAQYLSRUSA-N    		 N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O
    )=O)c2; N[C@H](CO)c1cccc(c1)c2cccc(COc3c
    cccc3CC(O)=O)c2; c1ccc(c(c1)CC(=O)O)OCc2
    cccc(c2)c3cccc(c3)C(CO)N; c1ccc(c(c1)CC(
    =O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N    		 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
    25344
    J6U    		 20 C38 H37 F2 N7 O8 S2 InChI=1S/C38H37F2N7O8S2/c
    39-26-19-25(20-27(40)22-2
    6)21-34(42-35(48)23-44-13
    -14-46(24-36(44)49)57(53,
    54)30-9-5-28(41)6-10-30)3
    7-43-33-4-2-1-3-32(33)38(
    50)47(37)29-7-11-31(12-8-
    29)56(51,52)45-15-17-55-1
    8-16-45/h1-12,19-20,22,34
    H,13-18,21,23-24,41H2,(H,
    42,48);
    BUHXAJCVTIHGIR-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C(=N2)[C@H](Cc3cc(cc(c
    3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)c5ccc(
    cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7; Nc1cc
    c(cc1)[S](=O)(=O)N2CCN(CC(=O)N[CH](Cc3cc
    (F)cc(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)
    [S](=O)(=O)N7CCOCC7)C(=O)C2; Nc1ccc(cc1)
    [S](=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)c
    c(F)c3)C4=Nc5ccccc5C(=O)N4c6ccc(cc6)[S](
    =O)(=O)N7CCOCC7)C(=O)C2; O=S(=O)(N1CCOCC
    1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F
    )cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1c
    cc(N)cc1; c1ccc2c(c1)C(=O)N(C(=N2)C(Cc3c
    c(cc(c3)F)F)NC(=O)CN4CCN(CC4=O)S(=O)(=O)
    c5ccc(cc5)N)c6ccc(cc6)S(=O)(=O)N7CCOCC7    		 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
    25345
    J6V
    CHEMBL4290883    		 1 C14 H13 F N4 O6 S InChI=1S/C14H13FN4O6S/c1-
    7-4-8(2-3-10(7)15)17-14(2
    1)18-11-5-9(26(16,24)25)6
    -12(13(11)20)19(22)23/h2-
    6,20H,1H3,(H2,16,24,25)(H
    2,17,18,21);
    NCXBXYIRLDJNEP-UHFFFAOYSA-N    		 Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S
    (=O)(=O)N; Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](
    =O)=O)[S](N)(=O)=O)ccc1F; c1cc(F)c(cc1NC
    (Nc2c(c(cc(c2)S(N)(=O)=O)N(=O)=O)O)=O)C    		 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide
    25346
    J6W
    ZINC000002563904    		 2 C10 H10 O S InChI=1S/C10H10OS/c1-7-2-
    3-10-8(4-7)5-9(6-11)12-10
    /h2-5,11H,6H2,1H3;
    NPSSZIBANMLQHP-UHFFFAOYSA-N    		 Cc1ccc2sc(CO)cc2c1; Cc1ccc2c(c1)cc(s2)CO (5-methyl-1-benzothiophen-2-yl)methanol
    25347
    J6X
    ZINC000000169003    		 4 C12 H9 N O S2 InChI=1S/C12H9NOS2/c1-7-6
    -15-12(13-7)11-10(14)8-4-
    2-3-5-9(8)16-11/h2-6,14H,
    1H3;
    CKTCKDPHWPJIPT-UHFFFAOYSA-N    		 Cc1csc(n1)c2c(c3ccccc3s2)O; Cc1csc(n1)c2
    sc3ccccc3c2O    		 2-(4-methyl-1,3-thiazol-2-yl)-1-benzothiophen-3-ol
    25348
    J6Z    		 6 C4 H9 O3 S InChI=1S/C4H10O3S/c1-3-4(
    2)8(5,6)7/h4H,3H2,1-2H3,(
    H,5,6,7)/p-1/t4-/m1/s1;
    BRXCDHOLJPJLLT-SCSAIBSYSA-M    		 CC[C@@H](C)S(=O)(=O)[O-]; CC[C@@H](C)[S]
    ([O-])(=O)=O; CCC(C)S(=O)(=O)[O-]; [O-]S
    (=O)(=O)C(C)CC; CC[CH](C)[S]([O-])(=O)=O    		 (2R)-butane-2-sulfonate
    25349
    J70    		 0 C24 H24 N6 O4 Pt InChI=1S/C20H11N3O4.C4H13
    N3.Pt/c24-17-11-1-3-13-16
    -14(4-2-12(15(11)16)18(25
    )22-17)20(27)23(19(13)26)
    9-10-5-7-21-8-6-10;5-1-3-
    7-4-2-6;/h1-8H,9H2,(H,22,
    24,25);7H,1-6H2;;
    RHZLCJDDMRMAMB-UHFFFAOYSA-N    		 c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O)
    CC5=CC=[N](C=C5)[Pt]67[NH2]CC[NH]6CC[NH2
    ]7; [Pt].NCCNCCN.O=C1NC(=O)c2ccc3C(=O)N(
    Cc4ccncc4)C(=O)c5ccc1c2c35    		 Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)
    25350
    J71
    CHEMBL1233725
    ZINC000058638498    		 1 C12 H13 N5 O5 S InChI=1S/C12H13N5O5S/c1-2
    2-12-10(17(18)19)11(15-7-
    16-12)14-6-8-2-4-9(5-3-8)
    23(13,20)21/h2-5,7H,6H2,1
    H3,(H2,13,20,21)(H,14,15,
    16);
    OZWJHSDFZMDTAH-UHFFFAOYSA-N    		 COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+]
    (=O)[O-]; COc1ncnc(NCc2ccc(cc2)[S](N)(=O
    )=O)c1[N+]([O-])=O; O=S(=O)(N)c1ccc(cc1)
    CNc2ncnc(OC)c2[N+]([O-])=O    		 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide;
    4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
    25351
    J72
    DB08011
    ZINC000100036232    		 1 C17 H12 F2 N2 O4 InChI=1S/C17H12F2N2O4/c18
    -11-1-2-14-13(5-11)15(20-
    23)17(22)21(14)6-9-3-12(1
    9)4-10-7-24-8-25-16(9)10/
    h1-5,23H,6-8H2/b20-15+;
    DXIHOIDYHQSQKJ-HMMYKYKNSA-N    		 c1cc2c(cc1F)C(=NO)C(=O)N2Cc3cc(cc4c3OCOC
    4)F; c1cc2c(cc1F)/C(=N\O)/C(=O)N2Cc3cc(c
    c4c3OCOC4)F; O/N=C1/C(=O)N(Cc2cc(F)cc3CO
    COc23)c4ccc(F)cc14; Fc1cc\2c(cc1)N(C(=O)
    C/2=N\O)Cc4cc(F)cc3c4OCOC3; ON=C1C(=O)N(
    Cc2cc(F)cc3COCOc23)c4ccc(F)cc14    		 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime
    25352
    J73
    ZINC000098209035    		 2 C17 H23 N3 O7 InChI=1S/C17H23N3O7/c21-8
    -11-7-20(19-18-11)6-5-10-
    1-3-12(4-2-10)26-17-16(25
    )15(24)14(23)13(9-22)27-1
    7/h1-4,7,13-17,21-25H,5-6
    ,8-9H2/t13-,14-,15+,16+,1
    7+/m1/s1;
    BCFCTVRYNLVCND-NRKLIOEPSA-N    		 OC[CH]1O[CH](Oc2ccc(CCn3cc(CO)nn3)cc2)[C
    H](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2cc
    c(CCn3cc(CO)nn3)cc2)[C@@H](O)[C@@H](O)[C
    @@H]1O; c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[
    C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; O(c
    1ccc(cc1)CCn2nnc(c2)CO)C3OC(C(O)C(O)C3O)
    CO; c1cc(ccc1CCn2cc(nn2)CO)OC3C(C(C(C(O3
    )CO)O)O)O    		 METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSIDE
    25353
    J74
    ZINC000064744339    		 1 C12 H12 Cl N5 O4 S InChI=1S/C12H12ClN5O4S/c1
    3-11-10(18(19)20)12(17-7-
    16-11)15-6-5-8-1-3-9(4-2-
    8)23(14,21)22/h1-4,7H,5-6
    H2,(H2,14,21,22)(H,15,16,
    17);
    XPZIHQXLSDNLNB-UHFFFAOYSA-N    		 c1cc(ccc1CCNc2c(c(ncn2)Cl)[N+](=O)[O-])S
    (=O)(=O)N; N[S](=O)(=O)c1ccc(CCNc2ncnc(C
    l)c2[N+]([O-])=O)cc1; O=S(=O)(N)c1ccc(cc
    1)CCNc2ncnc(Cl)c2[N+]([O-])=O    		 4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
    25354
    J75
    CHEMBL1233727
    ZINC000058650723    		 1 C18 H18 N6 O4 S InChI=1S/C18H18N6O4S/c19-
    29(27,28)15-8-6-14(7-9-15
    )11-21-18-16(24(25)26)17(
    22-12-23-18)20-10-13-4-2-
    1-3-5-13/h1-9,12H,10-11H2
    ,(H2,19,27,28)(H2,20,21,2
    2,23);
    NWXVSHBDWSMVNZ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2
    [N+]([O-])=O)cc1; c1ccc(cc1)CNc2c(c(ncn2
    )NCc3ccc(cc3)S(=O)(=O)N)[N+](=O)[O-]; O=
    S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3
    [N+]([O-])=O    		 4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide;
    4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
    25355
    J76    		 1 C33 H56 N2 O10 InChI=1S/C33H56N2O10/c1-3
    -5-7-8-10-14-28(39)35-24(
    21-44-33-32(43)31(42)30(4
    1)26(20-36)45-33)29(40)25
    (37)13-11-15-27(38)34-23-
    18-16-22(17-19-23)12-9-6-
    4-2/h16-19,24-26,29-33,36
    -37,40-43H,3-15,20-21H2,1
    -2H3,(H,34,38)(H,35,39)/t
    24-,25+,26+,29-,30-,31-,3
    2+,33-/m0/s1;
    QRKKVWUBZQVXAZ-CQFDOILESA-N    		 CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C
    (C(CCCC(=O)Nc2ccc(cc2)CCCCC)O)O; CCCCCCC
    C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O
    )[CH]1O)[CH](O)[CH](O)CCCC(=O)Nc2ccc(CCC
    CC)cc2; CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C
    @H](O)CCCC(=O)Nc2ccc(CCCCC)cc2; CCCCCCCC
    (NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC
    (=O)Nc2ccc(cc2)CCCCC)=O; CCCCCCCC(=O)N[C
    @@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O
    1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)Nc2ccc(
    cc2)CCCCC)O)O    		 (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide;
    aGSA[8,P5p]
    25356
    J77
    CHEMBL298019
    DB08012
    ZINC000000538202    		 2 C21 H27 N3 O3 InChI=1S/C21H27N3O3/c1-3-
    26-21(25)18-5-7-19(8-6-18
    )27-15-12-17-10-13-24(14-
    11-17)20-9-4-16(2)22-23-2
    0/h4-9,17H,3,10-15H2,1-2H
    3;
    KCHIOGFOPPOUJC-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(cc1)OCCC2CCN(CC2)c3ccc(nn3
    )C; O=C(OCC)c3ccc(OCCC2CCN(c1nnc(cc1)C)C
    C2)cc3; CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc
    (C)nn3)cc1    		 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE;
    R77975
    25357
    J78
    DB08013    		 3 C22 H29 N3 O3 InChI=1S/C22H29N3O3/c1-3-
    27-22(26)19-7-9-20(10-8-1
    9)28-16-4-5-18-12-14-25(1
    5-13-18)21-11-6-17(2)23-2
    4-21/h6-11,18H,3-5,12-16H
    2,1-2H3;
    UEIUDEUUVLYRFV-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(cc1)OCCCC2CCN(CC2)c3ccc(nn
    3)C; CCOC(=O)c1ccc(OCCCC2CCN(CC2)c3ccc(C
    )nn3)cc1; O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(
    cc1)C)CC2)cc3    		 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE;
    R78206
    25358
    J79    		 1 C11 H20 N O11 P InChI=1S/C11H20NO11P/c1-4
    (10(15)16)22-9-7(12-5(2)1
    3)11(17)23-6(8(9)14)3-21-
    24(18,19)20/h4,6-9,11,14,
    17H,3H2,1-2H3,(H,12,13)(H
    ,15,16)(H2,18,19,20)/t4-,
    6-,7-,8-,9-,11-/m1/s1;
    NMEMTQKUEVNSPV-YVNCZSHWSA-N    		 C[C@@H](O[C@H]1[C@H](O)[C@@H](CO[P](O)(O
    )=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O; CC(
    C(=O)O)OC1C(C(OC(C1O)COP(=O)(O)O)O)NC(=O
    )C; C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O
    [C@@H]([C@H]1O)COP(=O)(O)O)O)NC(=O)C; C[
    CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ](O)[CH]1NC(C)=O)C(O)=O    		 (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
    25359
    J7B
    CHEMBL4475961
    ZINC000223802946    		 3 C22 H20 N2 O3 InChI=1S/C22H20N2O3/c23-1
    4-15-5-3-7-16(11-15)17-8-
    4-9-19(12-17)22(27)24-20-
    10-2-1-6-18(20)13-21(25)2
    6/h1-12H,13-14,23H2,(H,24
    ,27)(H,25,26);
    VEQODTWEXCBUAZ-UHFFFAOYSA-N    		 c1ccc(c(c1)CC(=O)O)NC(=O)c2cccc(c2)c3ccc
    c(c3)CN; NCc1cccc(c1)c2cccc(c2)C(=O)Nc3c
    cccc3CC(O)=O    		 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
    25360
    J7C
    ZINC000584905108    		 1 C12 H18 N8 O3 InChI=1S/C12H18N8O3/c13-9
    -6-10(18-3-17-9)20(4-19-6
    )11-8(22)7(21)5(23-11)1-2
    -16-12(14)15/h3-5,7-8,11,
    21-22H,1-2H2,(H2,13,17,18
    )(H4,14,15,16)/t5-,7-,8-,
    11-/m1/s1;
    OIGRVZYOOMUALG-IOSLPCCCSA-N    		 NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; [H]/N=C(\N)/NCC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O;
    NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23; n1c(c2c(nc1)n(cn2)C3C(C(O)C
    (CCN/C(N)=N)O3)O)N; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CCNC(=N)N)O)O)N    		 9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine
    25361
    J7D    		 1 C6 H14 N O9 P InChI=1S/C6H14NO9P/c8-3-7
    (12)1-4(9)6(11)5(10)2-16-
    17(13,14)15/h3-6,9-12H,1-
    2H2,(H2,13,14,15)/t4-,5+,
    6-/m0/s1;
    LBJFEFHCTYMJFD-JKUQZMGJSA-N    		 C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
    )N(C=O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@@H](O)CN(O)C=O; OP(OCC(O)C(C(O)CN(O)C
    =O)O)(=O)O; C(C(C(C(COP(=O)(O)O)O)O)O)N(
    C=O)O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O
    )CN(O)C=O    		 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol
    25362
    J7F
    CHEMBL5198222
    ZINC000004828869    		 4 C18 H21 N O3 InChI=1S/C18H21NO3/c1-18(
    2,3)15-6-4-5-7-16(15)22-1
    2-17(21)19-13-8-10-14(20)
    11-9-13/h4-11,20H,12H2,1-
    3H3,(H,19,21);
    RUNXUUCDTNJFME-UHFFFAOYSA-N    		 CC(C)(C)c1ccccc1OCC(=O)Nc2ccc(cc2)O; CC(
    C)(C)c1ccccc1OCC(=O)Nc2ccc(O)cc2    		 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide
    25363
    J7G    		 1 C20 H13 Cl N4 O3 InChI=1S/C20H13ClN4O3/c21
    -18-12-17(7-9-23-18)25-20
    (28)24-16-6-8-22-15(11-16
    )5-4-13-2-1-3-14(10-13)19
    (26)27/h1-3,6-12H,(H,26,2
    7)(H2,22,23,24,25,28);
    ATBXCKLXXDLBAC-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl
    )c3)ccn2; C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=
    O)ncc2)Nc3cc(Cl)ncc3; c1cc(cc(c1)C(=O)O)
    C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl    		 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid
    25364
    J7H
    ZINC000002048333    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-3-4-
    5-6-8(2,9)7(10)11/h3-6,9H
    2,1-2H3,(H,10,11)/t8-/m1/
    s1;
    HENXVCQQPFPENU-MRVPVSSYSA-N    		 CCCCC[C@](C)(C(=O)O)N; CCCCC[C](C)(N)C(O
    )=O; CCCCCC(C)(C(=O)O)N; CCCCC[C@@](C)(N
    )C(O)=O    		 (2~{R})-2-azanyl-2-methyl-heptanoic acid
    25365
    J7I    		 1 C29 H36 N8 O3 S2 InChI=1S/C29H36N8O3S2/c1-
    5-10-37(29-32-22(18-41-29
    )28-33-26(30)17-27(31)34-
    28)23-15-20(7-6-19(23)2)2
    1-8-9-25(24(16-21)40-4)42
    (38,39)36-13-11-35(3)12-1
    4-36/h6-9,15-18H,5,10-14H
    2,1-4H3,(H4,30,31,33,34);
    VYVDDCIZEXCGHT-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(c(c2)OC)S(=O)(=O)N
    3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N; CCCN
    (c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4cc
    c(c(OC)c4)[S](=O)(=O)N5CCN(C)CC5    		 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    25366
    J7J    		 1 C18 H13 Br Cl N5 O2 S InChI=1S/C18H13BrClN5O2S/
    c19-16-13(5-4-10-2-1-3-11
    (6-10)9-26)25-28-17(16)24
    -18(27)23-14-7-15(20)22-8
    -12(14)21/h1-3,6-8,26H,9,
    21H2,(H2,22,23,24,27);
    SCBJKSKAVQQJMV-UHFFFAOYSA-N    		 c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)cc
    c3)Br)N)Cl; c1cc(cc(c1)C#Cc2c(c(sn2)NC(=
    O)Nc3cc(ncc3N)Cl)Br)CO; Nc1cnc(Cl)cc1NC(
    =O)Nc2snc(C#Cc3cccc(CO)c3)c2Br    		 N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
    25367
    J7L    		 2 C15 H15 Cl N6 O InChI=1S/C15H15ClN6O/c1-1
    7-12-11-13(21-15(16)20-12
    )22(8-19-11)7-9-4-3-5-10(
    6-9)14(23)18-2/h3-6,8H,7H
    2,1-2H3,(H,18,23)(H,17,20
    ,21);
    CRLYUORNSDIKQL-UHFFFAOYSA-N    		 CNC(=O)c1cccc(Cn2cnc3c(NC)nc(Cl)nc23)c1;
    CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)C(=O)
    NC    		 3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
    25368
    J7M    		 4 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-21
    -16-8-4-3-7-15(16)20-18(2
    1)10-11-22-12-13-24-17-9-
    5-2-6-14(17)19(22)23/h2-9
    H,10-13H2,1H3;
    QIXOTKYBSGRICV-UHFFFAOYSA-N    		 Cn1c2ccccc2nc1CCN1CCOc2ccccc2C1=O; Cn1c(
    CCN2CCOc3ccccc3C2=O)nc4ccccc14; Cn1c2ccc
    cc2nc1CCN3CCOc4ccccc4C3=O    		 4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
    25369
    J7N    		 1 H3 Mo2 O5 InChI=1S/2Mo.3H2O.2O/h;;3
    *1H2;;/q+1;+2;;;;;/p-3;
    AUVZZTGQIKYYRK-UHFFFAOYSA-K    		 O[Mo]1O[Mo](O1)(O)O; O[Mo]1O[Mo](O)(O)O1 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane
    25370
    J7O    		 1 C31 H28 Br N5 O5 InChI=1S/C31H28BrN5O5/c1-
    33-29(39)24-12-21(32)13-2
    7(37(41)42)28(24)35-10-9-
    31(17-35)18-36(16-26(31)1
    9-5-3-2-4-6-19)30(40)25-1
    5-34-14-20-11-22(38)7-8-2
    3(20)25/h2-8,11-15,26,38H
    ,9-10,16-18H2,1H3,(H,33,3
    9)/t26-,31+/m1/s1;
    CFAZYCDVXXGVDB-NEEKEDPPSA-N    		 CNC(=O)c1cc(cc(c1N2CCC3(C2)CN(CC3c4ccccc
    4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br
    ; CNC(=O)c1cc(cc(c1N2CC[C@]3(C2)CN(C[C@@
    H]3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](
    =O)[O-])Br; CNC(=O)c1cc(Br)cc(c1N2CC[C@]
    3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc(
    O)ccc56)[N+]([O-])=O; CNC(=O)c1cc(Br)cc(
    c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5c
    ncc6cc(O)ccc56)[N+]([O-])=O    		 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide
    25371
    J7Q    		 0 H Mo7 O26 InChI=1S/7Mo.19H2O.7O/h;;
    ;;;;;19*1H2;;;;;;;/q2*+1;
    3*+3;2*+4;;;;;;;;;;;;;;;;
    ;;;;;;;;;;/p-19;
    JETHCXFIMFVFFB-UHFFFAOYSA-A    		 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O[Mo
    ]O[Mo]1O[Mo](O[Mo])O[Mo]O[Mo](O[Mo])O1;
    O[Mo]O[Mo]1(O[Mo](O[Mo](O[Mo](O1)([O])([
    O])([O])O[Mo]([O])([O])([O])[O])([O])([O
    ])([O])[O])([O])([O])([O])O[Mo]([O])([O]
    )[O])[O]    		 tetrakis($l^{1}-oxidanyl)-[[2,2,2,4,4,4,4,6,6,6,8-undecakis($l^{1}-oxidanyl)-8-(oxidanylmolybdeniooxy)-6-[tris($l^{1}-oxidanyl)molybdeniooxy]-1,3,5,7-tetraoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{4}-tetramolybdacyclooct-2-yl]oxy]molybdenum
    25372
    J7R    		 8 C24 H24 Br N5 O4 InChI=1S/C24H24BrN5O4/c1-
    26-23(31)17-10-15(25)11-2
    1(30(33)34)22(17)28-19-8-
    4-5-9-20(19)29-24(32)18-1
    3-27-12-14-6-2-3-7-16(14)
    18/h2-3,6-7,10-13,19-20,2
    8H,4-5,8-9H2,1H3,(H,26,31
    )(H,29,32)/t19-,20+/m1/s1;
    BPLNOSFMIIASSJ-UXHICEINSA-N    		 CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c
    3cccc4)N(=O)=O)Br; CNC(=O)c1cc(Br)cc(c1N
    [C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[
    N](=O)=O; CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC
    [CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O; CNC
    (=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c
    3cncc4c3cccc4)N(=O)=O)Br    		 ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
    25373
    J7S    		 3 C16 H12 Cl N5 O2 InChI=1S/C16H12ClN5O2/c1-
    24-9-4-5-12-11(7-9)19-13(
    23)8-22(12)15-10-3-2-6-18
    -14(10)20-16(17)21-15/h2-
    7H,8H2,1H3,(H,19,23);
    ONXVMYQYSMSLML-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4cccnc4nc(n3)Cl
    ; O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc
    (n4)Cl; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc
    4ncccc34    		 4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    25374
    J7T    		 2 Mo9 O31 InChI=1S/9Mo.18H2O.13O/h;
    ;;;;;;;;18*1H2;;;;;;;;;;;
    ;;/q2*+1;5*+2;2*+3;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;/
    p-18;
    OPVBNKHERKYGEI-UHFFFAOYSA-A    		 [O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]5
    67(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O
    63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O]
    )([O])[O])([O])[O])([O])[O])[O])([O])[O]
    )([O])[O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
    .O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O
    [Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234    		 molybdate cluster
    25375
    J7U    		 3 C44 H28 Cr N4 InChI=1S/C44H28N4.Cr/c1-5
    -13-29(14-6-1)41-33-21-23
    -35(45-33)42(30-15-7-2-8-
    16-30)37-25-27-39(47-37)4
    4(32-19-11-4-12-20-32)40-
    28-26-38(48-40)43(31-17-9
    -3-10-18-31)36-24-22-34(4
    1)46-36;/h1-28H;/q-2;+2/b
    41-33-,41-34-,42-35-,42-3
    7-,43-36-,43-38-,44-39-,4
    4-40-;;
    NOFMEAOHIQIURG-DAJBKUBHSA-N    		 [Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c
    7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc
    9)c%10ccccc%10)C=C5; c1ccc(cc1)C2=C3C=CC
    4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=
    C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1    		 chromium-5,10,15,20-tetraphenylporphyrin
    25376
    J7V
    ZINC000098209036    		 2 C24 H29 N7 O12 P2 InChI=1S/C24H29N7O12P2/c1
    -3-30(4-2)13-6-5-12-7-14(
    24(34)42-15(12)8-13)22(33
    )29-17-16(9-40-45(38,39)4
    3-44(35,36)37)41-23(19(17
    )32)31-11-28-18-20(25)26-
    10-27-21(18)31/h5-8,10-11
    ,16-17,19,23,32H,3-4,9H2,
    1-2H3,(H,29,33)(H,38,39)(
    H2,25,26,27)(H2,35,36,37)
    /t16-,17-,19-,23-/m1/s1;
    XAOIOCVKONGQFV-ZLFGVDQTSA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC3C(
    OC(C3O)n4cnc5c4ncnc5N)COP(=O)(O)OP(=O)(O
    )O; CCN(CC)c1ccc2C=C(C(=O)N[CH]3[CH](O)[
    CH](O[CH]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc
    5c(N)ncnc45)C(=O)Oc2c1; CCN(CC)c1ccc2C=C
    (C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[
    P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C
    (=O)Oc2c1; O=C1Oc5cc(N(CC)CC)ccc5C=C1C(=
    O)NC4C(OC(n3cnc2c(ncnc23)N)C4O)COP([O-])
    (=O)OP([O-])([O-])=O; CCN(CC)c1ccc2c(c1)
    OC(=O)C(=C2)C(=O)N[C@@H]3[C@H](O[C@H]([C
    @@H]3O)n4cnc5c4ncnc5N)CO[P@@](=O)(O)OP(=
    O)(O)O    		 3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP
    25377
    J7W    		 1 C27 H31 N9 O S InChI=1S/C27H31N9OS/c1-17
    -3-8-20(13-21(17)31-27-32
    -22(16-38-27)25-33-23(28)
    14-24(29)34-25)30-26(37)1
    9-6-4-18(5-7-19)15-36-11-
    9-35(2)10-12-36/h3-8,13-1
    4,16H,9-12,15H2,1-2H3,(H,
    30,37)(H,31,32)(H4,28,29,
    33,34);
    AWHDUBFHMBQEJL-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O
    )c4ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2c
    cc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)
    cc(N)n5)c3    		 N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    25378
    J7X    		 4 C44 H28 Mn N4 InChI=1S/C44H28N4.Mn/c1-5
    -13-29(14-6-1)41-33-21-23
    -35(45-33)42(30-15-7-2-8-
    16-30)37-25-27-39(47-37)4
    4(32-19-11-4-12-20-32)40-
    28-26-38(48-40)43(31-17-9
    -3-10-18-31)36-24-22-34(4
    1)46-36;/h1-28H;/q-2;+2/b
    41-33-,41-34-,42-35-,42-3
    7-,43-36-,43-38-,44-39-,4
    4-40-;;
    SEVKCRJDNPAWQG-DAJBKUBHSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Mn]56n7c2ccc7C
    (=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C
    9)c1ccccc1)c1ccccc1; [Mn]1N2C3=C(c4ccccc
    4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(
    =N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5    		 Mn-5,10,15,20-Tetraphenylporphyrin
    25379
    J7Z
    ZINC000263620449    		 2 C53 H80 O15 InChI=1S/C53H80O15/c1-3-5
    -7-9-11-13-15-17-19-20-22
    -23-25-27-29-31-33-35-44(
    55)63-38-41(66-45(56)36-3
    4-32-30-28-26-24-21-18-16
    -14-12-10-8-6-4-2)39-64-5
    2-51(62)49(60)47(58)43(68
    -52)40-65-53-50(61)48(59)
    46(57)42(37-54)67-53/h5-8
    ,11-14,17-19,21-23,26-29,
    32,34,41-43,46-54,57-62H,
    3-4,9-10,15-16,20,24-25,3
    0-31,33,35-40H2,1-2H3/b7-
    5-,8-6-,13-11-,14-12-,19-
    17-,21-18-,23-22-,28-26-,
    29-27-,34-32-/t41-,42-,43
    -,46+,47+,48+,49+,50-,51-
    ,52-,53+/m1/s1;
    GBUVPODJTFTLEC-ZHVHOYJFSA-N    		 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1C(C
    (C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC
    (=O)CC=CCC=CCC=CCC=CCC=CCC; CC\C=C/C/C=C
    \C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@H](CO[C@
    @H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@
    H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(
    =O)C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC; CC/
    C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C
    @H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)
    CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)O)O)O)O)O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=
    C\C/C=C\CC; CCC=CCC=CCC=CCC=CCC=CCCCC(=O
    )OC[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)O
    C(=O)CC=CCC=CCC=CCC=CCC=CCC; O=C(OCC(OC(
    =O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1
    OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCC
    \C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC    		 (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
    25380
    J80
    DB08014
    ZINC000006403741    		 2 C23 H31 N3 O3 InChI=1S/C23H31N3O3/c1-3-
    28-23(27)20-8-10-21(11-9-
    20)29-17-5-4-6-19-13-15-2
    6(16-14-19)22-12-7-18(2)2
    4-25-22/h7-12,19H,3-6,13-
    17H2,1-2H3;
    AQILFLLHLFBLLG-UHFFFAOYSA-N    		 O=C(OCC)c3ccc(OCCCCC2CCN(c1nnc(cc1)C)CC2
    )cc3; CCOC(=O)c1ccc(cc1)OCCCCC2CCN(CC2)c
    3ccc(nn3)C; CCOC(=O)c1ccc(OCCCCC2CCN(CC2
    )c3ccc(C)nn3)cc1    		 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE;
    R80633
    25381
    J81    		 1 C31 H60 N2 O10 InChI=1S/C31H60N2O10/c1-3
    -5-7-9-10-12-14-19-32-25(
    36)18-15-16-23(35)27(38)2
    2(33-26(37)17-13-11-8-6-4
    -2)21-42-31-30(41)29(40)2
    8(39)24(20-34)43-31/h22-2
    4,27-31,34-35,38-41H,3-21
    H2,1-2H3,(H,32,36)(H,33,3
    7)/t22-,23+,24+,27-,28-,2
    9-,30+,31-/m0/s1;
    QUBHDGTYIZZPAX-IPRPYECBSA-N    		 CCCCCCCCCNC(=O)CCC[C@H]([C@H]([C@H](CO[C
    @@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)
    O)NC(=O)CCCCCCC)O)O; CCCCCCCCCNC(=O)CCCC
    (C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCC
    CC)O)O; CCCCCCCCCNC(=O)CCC[C@@H](O)[C@@H
    ](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H
    ](O)[C@H]1O)NC(=O)CCCCCCC; CCCCCCCCCNC(=
    O)CCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)
    [CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCC; CCCC
    CCCCCNC(CCCC(C(C(NC(CCCCCCC)=O)COC1C(C(C
    (C(O1)CO)O)O)O)O)O)=O    		 (5R,6S,7S)-5,6-dihydroxy-N-nonyl-7-(octanoylamino)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
    25382
    J82
    CHEMBL3112866
    ZINC000068248353    		 4 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-13
    -10-14-4-2-3-5-15(14)23(1
    3)19(25)11-16-20-17(12-18
    (24)21-16)22-6-8-26-9-7-2
    2/h2-5,12-13H,6-11H2,1H3,
    (H,20,21,24)/t13-/m0/s1;
    UAXHPOBBKRWJGA-ZDUSSCGKSA-N    		 CC1Cc2ccccc2N1C(=O)CC3=NC(=CC(=O)N3)N4CC
    OCC4; C[C@H]1Cc2ccccc2N1C(=O)CC3=NC(=CC(
    =O)N3)N4CCOCC4; C[CH]1Cc2ccccc2N1C(=O)CC
    3=NC(=CC(=O)N3)N4CCOCC4; O=C1C=C(N=C(N1)
    CC(=O)N3c2ccccc2CC3C)N4CCOCC4    		 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE
    25383
    J83    		 3 C44 H28 Co N4 InChI=1S/C44H28N4.Co/c1-5
    -13-29(14-6-1)41-33-21-23
    -35(45-33)42(30-15-7-2-8-
    16-30)37-25-27-39(47-37)4
    4(32-19-11-4-12-20-32)40-
    28-26-38(48-40)43(31-17-9
    -3-10-18-31)36-24-22-34(4
    1)46-36;/h1-28H;/q-2;+2/b
    41-33-,41-34-,42-35-,42-3
    7-,43-36-,43-38-,44-39-,4
    4-40-;;
    LSZLYWSRWXFMOI-DAJBKUBHSA-N    		 [Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(
    c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9cc
    ccc9)c%10ccccc%10; c1ccc(cc1)C2=C3C=CC4=
    [N]3[Co]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9
    N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1    		 Co-5,10,15,20-Tetraphenylporphyrin
    25384
    J84
    ZINC000000143018    		 7 C10 H7 Cl2 N7 InChI=1S/C10H7Cl2N7/c11-5
    -1-2-8(7(12)3-5)19-9(13)6
    (4-14-19)10-15-17-18-16-1
    0/h1-4H,13H2,(H,15,16,17,
    18);
    PZJPDMQBQCJCAX-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N;
    Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl; c1(n
    nnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N    		 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
    25385
    J85    		 1 H3 Mo5 O11 InChI=1S/5Mo.8H2O.3O/h;;;
    ;;8*1H2;;;/q4*+1;+4;;;;;;
    ;;;;;/p-8;
    VWFFRZIWORKLLY-UHFFFAOYSA-F    		 O.O.O.O.O.[Mo].O[Mo]O[Mo]O.O[Mo]O[Mo]=O;
    O[Mo]O([Mo]O)[Mo](=O)([O])O([Mo]O)[Mo](
    [O])([O])([O])[O]    		 [[[bis(oxidanylmolybdenio)-$l^{3}-oxidanyl]-$l^{1}-oxidanyl-oxidanylidene-molybdenio]-(oxidanylmolybdenio)-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)molybdenum
    25386
    J86
    CHEMBL86313
    ZINC000003995483    		 2 C11 H13 Br N3 O5 P InChI=1S/C11H13BrN3O5P/c1
    -5(21(18,19)20)13-4-6-2-7
    (12)3-8-9(6)15-11(17)10(1
    6)14-8/h2-3,5,13H,4H2,1H3
    ,(H,14,16)(H,15,17)(H2,18
    ,19,20)/t5-/m0/s1;
    DPFHVUSPVHRVFL-YFKPBYRVSA-N    		 CC(NCc1cc(cc2c1NC(=O)C(=O)N2)Br)P(=O)(O)
    O; C[C@@H](NCc1cc(cc2c1NC(=O)C(=O)N2)Br)
    P(=O)(O)O; C[CH](NCc1cc(Br)cc2NC(=O)C(=O
    )Nc12)[P](O)(O)=O; C[C@@H](NCc1cc(Br)cc2
    NC(=O)C(=O)Nc12)[P](O)(O)=O    		 [(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
    25387
    J87    		 2 C20 H20 N4 O3 S InChI=1S/C20H20N4O3S/c1-2
    6-17-11-15(24-7-9-27-10-8
    -24)4-5-16(17)23-19(25)18
    -13-22-20(28-18)14-3-2-6-
    21-12-14/h2-6,11-13H,7-10
    H2,1H3,(H,23,25);
    SAACSZSWNHZEBE-UHFFFAOYSA-N    		 c4(c1cnccc1)ncc(C(Nc2c(cc(cc2)N3CCOCC3)O
    C)=O)s4; COc1cc(ccc1NC(=O)c2cnc(s2)c3ccc
    nc3)N4CCOCC4; COc1cc(ccc1NC(=O)c2sc(nc2)
    c3cccnc3)N4CCOCC4    		 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide
    25388
    J88
    CHEMBL549385
    DB08015
    ZINC000039262491    		 1 C23 H17 F N2 O4 InChI=1S/C23H17FN2O4/c24-
    17-9-15(22-16(10-17)12-29
    -13-30-22)11-26-19-8-4-7-
    18(14-5-2-1-3-6-14)20(19)
    21(25-28)23(26)27/h1-10,2
    8H,11-13H2/b25-21-;
    SZYREAUDQRVVLV-DAFNUICNSA-N    		 O\N=C1/C(=O)N(Cc2cc(F)cc3COCOc23)c4cccc(
    c5ccccc5)c14; O=C3C(=N\O)/c2c(c1ccccc1)c
    ccc2N3Cc5cc(F)cc4c5OCOC4; ON=C1C(=O)N(Cc
    2cc(F)cc3COCOc23)c4cccc(c5ccccc5)c14; c1
    ccc(cc1)c2cccc3c2C(=NO)C(=O)N3Cc4cc(cc5c
    4OCOC5)F; c1ccc(cc1)c2cccc3c2/C(=N/O)/C(
    =O)N3Cc4cc(cc5c4OCOC5)F    		 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime
    25389
    J89
    CHEMBL366208
    ZINC000014163159    		 4 C19 H34 N O5 P InChI=1S/C19H34NO5P/c1-2-
    3-4-5-6-7-8-17-9-11-18(12
    -10-17)13-14-19(20,15-21)
    16-25-26(22,23)24/h9-12,2
    1H,2-8,13-16,20H2,1H3,(H2
    ,22,23,24)/t19-/m0/s1;
    LRFKWQGGENFBFO-IBGZPJMESA-N    		 CCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O
    )N; CCCCCCCCc1ccc(CC[C](N)(CO)CO[P](O)(O
    )=O)cc1; CCCCCCCCc1ccc(cc1)CCC(CO)(COP(=
    O)(O)O)N; CCCCCCCCc1ccc(CC[C@](N)(CO)CO[
    P](O)(O)=O)cc1    		 (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol
    25390
    J8A    		 2 C29 H27 F3 N6 O2 S InChI=1S/C29H27F3N6O2S/c3
    0-29(31,32)22-15-21(7-6-2
    0(22)16-38-12-10-33-11-13
    -38)34-26(40)19-3-1-2-18(
    14-19)23-8-9-24-27(35-23)
    41-28(36-24)37-25(39)17-4
    -5-17/h1-3,6-9,14-15,17,3
    3H,4-5,10-13,16H2,(H,34,4
    0)(H,36,37,39);
    BBTDRPBKISKELY-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3
    CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6; c1c
    c(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F
    )=O)c5ccc6nc(NC(=O)C4CC4)sc6n5; FC(F)(F)
    c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC
    5)sc4n3)ccc1CN6CCNCC6    		 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
    25391
    J8B    		 1 Mo8 O26 InChI=1S/8Mo.14H2O.12O/h;
    ;;;;;;;14*1H2;;;;;;;;;;;;
    /q2*+1;6*+2;;;;;;;;;;;;;;
    ;;;;;;;;;;;;/p-14;
    VDJFCWAFEZEUOL-UHFFFAOYSA-A    		 [O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[
    Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)
    (O6)(O4)([O])[O])[O])([O])[O])([O])[O])(
    [O])[O])[O])([O])[O])[O]; O.O.O.O.O.O.O.
    O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[
    Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)
    O4    		 Molybdate cluster
    25392
    J8C
    CHEMBL2336071
    DB12371
    ZINC000006717453    		 4 C29 H35 F3 N2 O3 InChI=1S/C29H35F3N2O3/c1-
    3-21-14-23(10-11-24(21)15
    -34-16-25(17-34)28(35)36)
    19(2)33-37-18-20-9-12-26(
    22-7-5-4-6-8-22)27(13-20)
    29(30,31)32/h9-14,22,25H,
    3-8,15-18H2,1-2H3,(H,35,3
    6)/b33-19+;
    KIHYPELVXPAIDH-HNSNBQBZSA-N    		 CCc1cc(ccc1CN2CC(C2)C(O)=O)C(C)=NOCc3ccc
    (C4CCCCC4)c(c3)C(F)(F)F; CCc1cc(ccc1CN2C
    C(C2)C(=O)O)C(=NOCc3ccc(c(c3)C(F)(F)F)C4
    CCCCC4)C; CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(
    =N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C; CC
    c1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc
    (C4CCCCC4)c(c3)C(F)(F)F    		 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
    25393
    J8D
    CHEMBL90568
    DB11259
    ZINC000005733652    		 1 C16 H12 O6 InChI=1S/C16H12O6/c1-21-1
    3-3-2-8(4-10(13)18)14-7-1
    2(20)16-11(19)5-9(17)6-15
    (16)22-14/h2-7,17-19H,1H3;
    MBNGWHIJMBWFHU-UHFFFAOYSA-N    		 COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O;
    COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)
    O; COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O
    2    		 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one;
    diosmetin
    25394
    J8E    		 19 H2 Mo4 O10 InChI=1S/4Mo.7H2O.3O/h;;;
    ;7*1H2;;;/q2*+1;+2;+3;;;;
    ;;;;;;/p-7;
    DPQAEXIBFYBKAN-UHFFFAOYSA-G    		 O.O.O.O.O.O[Mo]O[Mo]O[Mo]O[Mo]O; O[Mo]O[
    Mo]1(O[Mo](O1[Mo]O)([O])([O])[O])([O])[O
    ]    		 oxidanyl-[[2,2,4,4,4-pentakis($l^{1}-oxidanyl)-1-(oxidanylmolybdenio)-1$l^{3},3-dioxa-2$l^{5},4$l^{5}-dimolybdacyclobut-2-yl]oxy]molybdenum
    25395
    J8F    		 0 C19 H17 N3 O InChI=1S/C19H17N3O/c1-22(
    10-11-23)19-8-4-15(5-9-19
    )12-18(14-21)17-6-2-16(13
    -20)3-7-17/h2-9,12,23H,10
    -11H2,1H3/b18-12+;
    DIAVZHWDYXQAFC-LDADJPATSA-N    		 CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#
    N; CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#
    N; CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)
    C#N    		 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile
    25396
    J8G
    CHEMBL312163
    DB16772
    ZINC000003875620    		 1 C16 H12 O7 InChI=1S/C16H12O7/c1-22-8
    -5-11(19)13-12(6-8)23-16(
    15(21)14(13)20)7-2-3-9(17
    )10(18)4-7/h2-6,17-19,21H
    ,1H3;
    JGUZGNYPMHHYRK-UHFFFAOYSA-N    		 COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)
    O)O; c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3O
    C)O)=O)O; COc1cc(O)c2C(=O)C(=C(Oc2c1)c3c
    cc(O)c(O)c3)O    		 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one;
    rhamnetin
    25397
    J8H    		 1 C27 H28 N4 O6 S InChI=1S/C27H28N4O6S/c1-1
    7-8-9-18(12-20(17)16-31-1
    0-11-37-23-6-4-5-7-25(23)
    38(31,34)35)21(15-26(32)3
    3)19-13-22-27(24(14-19)36
    -3)30(2)29-28-22/h4-9,12-
    14,21H,10-11,15-16H2,1-3H
    3,(H,32,33)/t21-/m0/s1;
    RTGHTXKISWZXKJ-NRFANRHFSA-N    		 Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O
    )O)c4cc5c(c(c4)OC)n(nn5)C; COc1cc(cc2nnn
    (C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5cc
    ccc5[S]4(=O)=O)c3; Cc1ccc(cc1CN2CCOc3ccc
    cc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC
    )n(nn5)C; COc1cc(cc2nnn(C)c12)[C@@H](CC(
    O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)
    c3    		 (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
    25398
    J8I    		 1 C22 H29 N3 O3 S InChI=1S/C22H29N3O3S/c1-2
    -22(26)25(19-6-4-3-5-7-19
    )20-13-16-24(17-14-20)15-
    12-18-8-10-21(11-9-18)29(
    23,27)28/h3-11,20H,2,12-1
    7H2,1H3,(H2,23,27,28);
    MEXZVHOUPRKREA-UHFFFAOYSA-N    		 CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O
    )=O)c3ccccc3; CCC(=O)N(c1ccccc1)C2CCN(CC
    2)CCc3ccc(cc3)S(=O)(=O)N    		 ~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
    25399
    J8J    		 4 C26 H23 N5 O4 InChI=1S/C26H23N5O4/c32-2
    4-19(8-16(11-27-24)14-6-7
    -14)26(34)31-20-10-22-21(
    9-18(20)25(33)28-17-12-35
    -13-17)29-23(30-22)15-4-2
    -1-3-5-15/h1-5,8-11,14,17
    H,6-7,12-13H2,(H,27,32)(H
    ,28,33)(H,29,30)(H,31,34);
    BOUOGGRIGQQZCD-UHFFFAOYSA-N    		 O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O
    )NC4COC4)c5ccccc5)C6CC6; c1ccc(cc1)c2[nH
    ]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5)
    C(=O)NC6COC6; O=C(NC1COC1)c1cc2[NH]c(nc2
    cc1NC(=O)C1=CC(=CNC1=O)C1CC1)c1ccccc1    		 5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide
    25400
    J8L    		 0 C19 H20 N6 InChI=1S/C19H20N6/c1-24(2
    )8-9-25(3)19-14-22-18(13-
    23-19)10-17(12-21)16-6-4-
    15(11-20)5-7-16/h4-7,10,1
    3-14H,8-9H2,1-3H3/b17-10+;
    LKDZROJVPDPWQB-LICLKQGHSA-N    		 CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2
    )C#N; CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc
    (cc2)C#N; CN(C)CCN(C)c1cnc(cn1)/C=C(\C#N
    )/c2ccc(cc2)C#N    		 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
    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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