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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
    16401
    C0G    		 8 C17 H24 N2 O5 InChI=1S/C17H24N2O5/c1-17
    (2,3)15(21)16(22)18-7-6-1
    4(20)19-9-11-4-5-12-13(8-
    11)24-10-23-12/h4-5,8,15,
    21H,6-7,9-10H2,1-3H3,(H,1
    8,22)(H,19,20)/t15-/m0/s1;
    CABNSQJZPOAZEV-HNNXBMFYSA-N    		 CC(C)(C)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc
    2c1; CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1c
    cc2OCOc2c1; CC(C)(C)C(C(=O)NCCC(=O)NCc1c
    cc2c(c1)OCO2)O; CC(C)(C)[C@H](C(=O)NCCC(
    =O)NCc1ccc2c(c1)OCO2)O; CC(C(O)C(=O)NCCC
    (=O)NCc2cc1OCOc1cc2)(C)C    		 (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
    16402
    C0H
    CHEMBL1721570
    ZINC000000089429    		 1 C9 H8 Cl N5 InChI=1S/C9H8ClN5/c10-6-3
    -1-2-4-7(6)14-9-13-5-12-8
    (11)15-9/h1-5H,(H3,11,12,
    13,14,15);
    KKDOZPQOEFYIRU-UHFFFAOYSA-N    		 Nc1ncnc(Nc2ccccc2Cl)n1; c1ccc(c(c1)Nc2nc
    nc(n2)N)Cl    		 ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
    16403
    C0I    		 1 C40 H46 N6 O2 InChI=1S/C40H46N6O2/c47-3
    9(43-23-20-30-25-44-35-13
    -4-1-10-32(30)35)29-18-16
    -28(17-19-29)26-46-24-7-9
    -31(27-46)40(48)42-22-8-2
    1-41-38-33-11-2-5-14-36(3
    3)45-37-15-6-3-12-34(37)3
    8/h1-2,4-5,10-11,13-14,16
    -19,25,31,44H,3,6-9,12,15
    ,20-24,26-27H2,(H,41,45)(
    H,42,48)(H,43,47)/t31-/m0
    /s1;
    XQXLUAZIHQBRBM-HKBQPEDESA-N    		 O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(
    C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67;
    O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN
    (C4)Cc5ccc(cc5)C(=O)NCCc6c[nH]c7ccccc67;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc(cc3)C
    N4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5
    CCCC7; c1ccc2c(c1)c(c[nH]2)CCNC(=O)c3ccc
    (cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c
    5CCCC7    		 (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
    16404
    C0J
    ZINC000000139136    		 1 C14 H12 F N3 InChI=1S/C14H12FN3/c15-13
    -5-3-6-14(12(13)10-16)18-
    9-7-11-4-1-2-8-17-11/h1-6
    ,8,18H,7,9H2;
    YVRWCTBZWMJROU-UHFFFAOYSA-N    		 Fc1cccc(NCCc2ccccn2)c1C#N; c2(C#N)c(NCCc
    1ccccn1)cccc2F; c1ccnc(c1)CCNc2cccc(c2C#
    N)F    		 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
    16405
    C0K
    ZINC000072116317    		 2 C11 H14 F2 N O5 P InChI=1S/C11H14F2NO5P/c1-
    14(16)11(15)5-4-10(20(17,
    18)19)7-2-3-8(12)9(13)6-7
    /h2-3,6,10,16H,4-5H2,1H3,
    (H2,17,18,19)/t10-/m0/s1;
    IZWIBRNXHRUNKD-JTQLQIEISA-N    		 CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)
    (O)=O; Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(
    O)O; CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P]
    (O)(O)=O; CN(C(=O)CCC(c1ccc(c(c1)F)F)P(=
    O)(O)O)O; CN(C(=O)CC[C@@H](c1ccc(c(c1)F)
    F)P(=O)(O)O)O    		 {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
    16406
    C0L    		 4 C30 H41 N O7 InChI=1S/C30H41NO7/c1-7-8
    -9-12-21(3)24(32)17-15-20
    (2)14-16-23(5)28(34)27-25
    (33)19-26(38-29(27)35)22(
    4)13-10-11-18-31-30(36)37
    -6/h7-8,11-12,14,16,18-19
    ,22,24,32,34H,9-10,13,15,
    17H2,1-6H3,(H,31,36)/b8-7
    +,18-11+,20-14+,21-12+,23
    -16+,28-27?/t22-,24-/m1/s
    1;
    YSXWOFMOJMYBIO-GCBVVPFWSA-N    		 COC(=O)N\C=C\CC[C@@H](C)C1=CC(=O)/C(C(=O
    )O1)=C(O)/C(C)=C/C=C(C)/CC[C@@H](O)C(/C)
    =C/C/C=C/C; CC=CCC=C(C)C(CCC(=CC=C(C)C(=
    C1C(=O)C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O
    ; C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C)
    /C(=C1C(=O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=
    O)OC)O)/C)O; CC=[C@H]C\C=C(/C)C(O)CCC(=[
    C@H]\C=C(/C)\C(O)=C1\C(=O)C=C(OC1=O)C(CC
    [C@H]=CNC(=O)OC)C)C; COC(=O)NC=CCC[CH](C
    )C1=CC(=O)C(C(=O)O1)=C(O)C(C)=CC=C(C)CC[
    CH](O)C(C)=CCC=CC    		 methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d ihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate;
    Corallopyronin A
    16407
    C0M
    CHEMBL232599
    ZINC000016052262    		 1 C27 H28 N4 O2 S InChI=1S/C27H28N4O2S/c28-
    17-23-21-11-16-31(25(32)1
    2-15-30-13-4-1-5-14-30)18
    -24(21)34-27(23)29-26(33)
    22-10-6-8-19-7-2-3-9-20(1
    9)22/h2-3,6-10H,1,4-5,11-
    16,18H2,(H,29,33);
    PRZGSWGFNRYBIP-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)
    C(=O)CCN5CCCCC5)C#N; O=C(N4CCc1c(sc(c1C#
    N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5; O=
    C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5
    ccccc45)c3C#N    		 N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
    16408
    C0N    		 3 C25 H25 N8 O5 S InChI=1S/C25H24N8O5S/c1-2
    -9-26-23(34)20-15-21(28-2
    2-14-19(30-31-22)16-3-4-1
    6)29-25(27-20)33-12-10-32
    (11-13-33)24(35)17-5-7-18
    (8-6-17)38-39(36)37/h1,5-
    8,14-16H,3-4,9-13H2,(H2-,
    26,27,28,29,30,31,34)/p+1;
    VFSFZYIOAHMZEA-UHFFFAOYSA-O    		 C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)C(=O)c3cc
    c(cc3)O[S+](=O)=O)Nc4cc([nH]n4)C5CC5; O=
    C(NCC#C)c1cc(Nc2cc([nH]n2)C3CC3)nc(n1)N4
    CCN(CC4)C(=O)c5ccc(O[S+](=O)=O)cc5    		 2-[4-[4-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]carbonylpiperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-prop-2-ynyl-pyrimidine-4-carboxamide
    16409
    C0O    		 0 C7 H12 N2 O4 InChI=1S/C7H12N2O4/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h1-2,4-5H,3,8-9H2,(H,10,1
    1)(H,12,13)/b2-1-/t4-,5+/
    m1/s1;
    PYWMQEZFWCITLG-SHXURVFISA-N    		 N[C@@H](C\C=C/[C@@H](N)C(O)=O)C(O)=O; N[
    CH](CC=C[CH](N)C(O)=O)C(O)=O; C(C=CC(C(=
    O)O)N)C(C(=O)O)N; C(/C=C\[C@H](C(=O)O)N)
    [C@@H](C(=O)O)N    		 (~{Z},2~{R},6~{S})-2,6-bis(azanyl)hept-3-enedioic acid
    16410
    C0P
    CHEMBL1231550
    ZINC000043150961    		 1 C16 H17 Cl3 N4 O2 InChI=1S/C16H17Cl3N4O2/c1
    7-11-8-12(18)14(25-6-3-23
    -1-4-24-5-2-23)7-10(11)13
    -9-15(19)22-16(20)21-13/h
    7-9H,1-6H2,(H2,20,21,22);
    LOXMPVJOMICPAW-UHFFFAOYSA-N    		 Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl
    )N; c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc
    (n3)N)Cl; Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC
    3)c(Cl)cc2Cl    		 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE
    16411
    C0Q    		 1 C21 H25 Cl N6 O3 InChI=1S/C21H25ClN6O3/c1-
    27-18(29)3-2-13-8-14-9-17
    (19(13)27)31-7-6-30-12-15
    -10-23-4-5-28(15)21-24-11
    -16(22)20(25-14)26-21/h8-
    9,11,15,23H,2-7,10,12H2,1
    H3,(H,24,25,26)/t15-/m1/s
    1;
    HEBYPYJZLRAGKE-OAHLLOKOSA-N    		 CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5C
    OCCOc(c3)c12; CN1c2c(cc3cc2OCCOCC4CNCCN4
    c5ncc(c(n5)N3)Cl)CCC1=O; CN1c2c(cc3cc2OC
    COC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O;
    CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]
    5COCCOc(c3)c12    		 anilinopyrimidine ligand
    16412
    C0R
    CHEMBL110739
    DB04652
    ZINC000013513592    		 18 C21 H30 O4 InChI=1S/C21H30O4/c1-20-8
    -7-13(23)9-12(20)3-4-14-1
    5-5-6-16(18(25)11-22)21(1
    5,2)10-17(24)19(14)20/h9,
    14-17,19,22,24H,3-8,10-11
    H2,1-2H3/t14-,15-,16+,17-
    ,19+,20-,21-/m0/s1;
    OMFXVFTZEKFJBZ-HJTSIMOOSA-N    		 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](
    C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O; CC12C
    CC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O;
    C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)CC[C
    ]34C)[CH]1CC[CH]2C(=O)CO; O=C(CO)C3C2(CC
    (O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C; C[C@
    ]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C
    @]34C)[C@@H]1CC[C@@H]2C(=O)CO    		 CORTICOSTERONE;
    (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
    16413
    C0S
    CHEMBL4089505    		 2 C15 H11 F6 N3 O3 InChI=1S/C15H11F6N3O3/c16
    -14(17,18)12(15(19,20)21)
    26-13(25)24-6-9(7-24)11-2
    2-10(23-27-11)8-4-2-1-3-5
    -8/h1-5,9,12H,6-7H2;
    MQSOFDLFKHBDFY-UHFFFAOYSA-N    		 FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc
    3)C(F)(F)F; c1ccc(cc1)c2nc(on2)C3CN(C3)C
    (=O)OC(C(F)(F)F)C(F)(F)F; N3(CC(c2nc(c1c
    cccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O    		 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
    16414
    C0T    		 4 C24 H28 N2 O9 S3 InChI=1S/C24H28N2O9S3/c1-
    13-18(26-32)20(28)21(29)2
    2(34-13)35-16-8-6-4-5-7-1
    0-24(31)12-15(27)19(25-23
    (30)33-2)17(16)14(24)9-11
    -37-38-36-3/h4-5,9,13,16,
    18,20-22,26,28-29,31-32H,
    11-12H2,1-3H3,(H,25,30)/b
    5-4-,14-9+/t13-,16+,18-,2
    0+,21-,22+,24+/m1/s1;
    HIXBTEQHDWBCIJ-JZCXNSNGSA-N    		 COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C
    @@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@](
    O)(CC1=O)C\2=C/CSSSC; O=C(OC)NC3=C2\C(=C
    /CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1
    O)C)CC3=O; CC1C(C(C(C(O1)OC2C#CC=CC#CC3(
    CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C
    @H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\
    CSSSC)NC(=O)OC)O)O)O)NO; COC(=O)NC1=C2[C
    H](O[CH]3O[CH](C)[CH](NO)[CH](O)[CH]3O)C
    #CC=CC#C[C](O)(CC1=O)C2=CCSSSC    		 Calicheamicin T0;
    methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate
    16415
    C0V
    ZINC000167822210    		 1 C14 H10 O4 InChI=1S/C14H10O4/c15-12(
    8-13(16)14(17)18)11-6-5-9
    -3-1-2-4-10(9)7-11/h1-8,1
    6H,(H,17,18)/b13-8-;
    MXSFSJCCMVMMQM-JYRVWZFOSA-N    		 c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O; OC(
    =O)C(O)=CC(=O)c1ccc2ccccc2c1; c1ccc2cc(c
    cc2c1)C(=O)/C=C(/C(=O)O)\O; c1ccc2cc(ccc
    2c1)C(=O)C=C(C(=O)O)O; OC(=O)\C(O)=C\C(=
    O)c1ccc2ccccc2c1    		 (2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
    16416
    C0W
    CHEMBL4126927    		 1 C11 H8 O2 S2 InChI=1S/C11H8O2S2/c12-11
    (13)9(14)5-7-6-15-10-4-2-
    1-3-8(7)10/h1-6,14H,(H,12
    ,13)/b9-5-;
    RAMCKYVBVNEIFT-UITAMQMPSA-N    		 OC(=O)C(S)=Cc1csc2ccccc12; c1ccc2c(c1)c(
    cs2)C=C(C(=O)O)S; c1ccc2c(c1)c(cs2)/C=C(
    /C(=O)O)\S; OC(=O)\C(S)=C\c1csc2ccccc12    		 (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid
    16417
    C0X    		 2 C20 H35 O7 P InChI=1S/C20H35O7P/c1-16(
    2)9-7-10-17(3)11-8-12-18(
    4)13-14-26-19(20(21)22)15
    -27-28(23,24-5)25-6/h9,11
    ,13,19H,7-8,10,12,14-15H2
    ,1-6H3,(H,21,22)/b17-11+,
    18-13+/t19-/m0/s1;
    SUINKCORNPNGEZ-JWRVAHHXSA-N    		 CC(=CCC/C(=C/CC/C(=C/CO[C@@H](COP(=O)(OC
    )OC)C(=O)O)/C)/C)C; CO[P](=O)(OC)OC[C@H]
    (OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=O; C
    O[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C
    (C)C)C(O)=O; CC(=CCCC(=CCCC(=CCOC(COP(=O
    )(OC)OC)C(=O)O)C)C)C    		 (2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
    16418
    C0Y
    CHEMBL1231552
    ZINC000058631417    		 1 C15 H21 N O3 InChI=1S/C15H21NO3/c1-15(
    2,3)12-10-11(4-5-13(12)17
    )14(18)16-6-8-19-9-7-16/h
    4-5,10,17H,6-9H2,1-3H3;
    KPZLYGXXDVGCGM-UHFFFAOYSA-N    		 O=C(c1ccc(O)c(c1)C(C)(C)C)N2CCOCC2; CC(C
    )(C)c1cc(ccc1O)C(=O)N2CCOCC2    		 (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE
    16419
    C0Z
    CHEMBL1614872
    ZINC000035834641    		 1 C25 H26 Cl N3 O3 S InChI=1S/C25H26ClN3O3S/c1
    -28(2)24-10-5-18-14-20(7-
    9-22(18)24)29-12-11-23(25
    (29)30)27-33(31,32)21-8-4
    -16-13-19(26)6-3-17(16)15
    -21/h3-4,6-9,13-15,23-24,
    27H,5,10-12H2,1-2H3/t23-,
    24-/m0/s1;
    DBFTVRMJVISJEX-ZEQRLZLVSA-N    		 CN(C)[C@H]1CCc2c1ccc(c2)N3CC[C@@H](C3=O)
    NS(=O)(=O)c4ccc5cc(ccc5c4)Cl; CN(C)C1CCc
    2c1ccc(c2)N3CCC(C3=O)NS(=O)(=O)c4ccc5cc(
    ccc5c4)Cl; CN(C)[CH]1CCc2cc(ccc12)N3CC[C
    H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O;
    CN(C)[C@H]1CCc2cc(ccc12)N3CC[C@H](N[S](=
    O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O    		 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE
    16420
    C10
    ZINC000058631420    		 0 C22 H46 O7 InChI=1S/C22H46O7/c1-2-3-
    4-5-6-7-8-9-11-24-13-15-2
    6-17-19-28-21-22-29-20-18
    -27-16-14-25-12-10-23/h23
    H,2-22H2,1H3;
    GLGQRQQFWLTGES-UHFFFAOYSA-N    		 O(CCOCCCCCCCCCC)CCOCCOCCOCCOCCO; CCCCCCC
    CCCOCCOCCOCCOCCOCCOCCO    		 HEXAETHYLENE GLYCOL MONODECYL ETHER
    16421
    C11
    DB02457
    ZINC000014880356    		 4 C15 H33 O2 P InChI=1S/C15H33O2P/c1-3-5
    -7-8-9-10-11-12-13-15-18(
    16)17-14-6-4-2/h18H,3-15H
    2,1-2H3;
    QCBLJDSWVGAXQB-UHFFFAOYSA-N    		 CCCCCCCCCCC[PH](=O)OCCCC; CCCCCCCCCCCP(=
    O)OCCCC; CCCCCCCCCCC[P@H](=O)OCCCC; O=P(
    OCCCC)CCCCCCCCCCC    		 UNDECYL-PHOSPHINIC ACID BUTYL ESTER
    16422
    C12    		 0 C15 H18 N3 O5 InChI=1S/C15H19N3O5/c1-8(
    19)13(16)14-17-11(15(23)1
    8(14)7-12(21)22)6-9-2-4-1
    0(20)5-3-9/h2-5,8,13,19-2
    0,23H,6-7,16H2,1H3,(H,21,
    22)/p-1/t8-,13+/m1/s1;
    ZZDUPPDIGFNMHM-OQPBUACISA-M    		 C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2c
    cc(cc2)O)N)O; CC(C(c1nc(c(n1CC(=O)O)[O-]
    )Cc2ccc(cc2)O)N)O; C[CH](O)[CH](N)c1nc(C
    c2ccc(O)cc2)c([O-])n1CC(O)=O; C[C@@H](O)
    [C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)
    =O; [O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O
    )cc2    		 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE;
    PEPTIDE DERIVED CHROMOPHORE
    16423
    C13
    CHEMBL2159512
    ZINC000095572027    		 1 C17 H19 Cl2 N3 O InChI=1S/C17H19Cl2N3O/c18
    -14-9-13(10-15(19)11-14)1
    2-20-7-4-8-21-17(23)22-16
    -5-2-1-3-6-16/h1-3,5-6,9-
    11,20H,4,7-8,12H2,(H2,21,
    22,23);
    FFIHIYODYIKHMJ-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2; Cl
    c1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1; c1cc
    c(cc1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl    		 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
    16424
    C14
    CHEMBL135488
    ZINC000001698519    		 0 C14 H30 InChI=1S/C14H30/c1-3-5-7-
    9-11-13-14-12-10-8-6-4-2/
    h3-14H2,1-2H3;
    BGHCVCJVXZWKCC-UHFFFAOYSA-N    		 CCCCCCCCCCCCCC; C(CCCCC)CCCCCCCC TETRADECANE
    16425
    C15
    DB02643
    ZINC000014880434    		 44 C17 H38 N O3 S InChI=1S/C17H37NO3S/c1-4-
    5-6-7-8-9-10-11-12-13-15-
    18(2,3)16-14-17-22(19,20)
    21/h4-17H2,1-3H3/p+1;
    IZWSFJTYBVKZNK-UHFFFAOYSA-O    		 O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C; CCC
    CCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O; CCCCCC
    CCCCCC[N+](C)(C)CCC[S](O)(=O)=O    		 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
    16426
    C16
    CHEMBL1231557
    DB07511
    ZINC000039046719    		 1 C16 H10 N2 O2 InChI=1S/C16H10N2O2/c1-10
    -3-2-4-13-14(10)16(20)18(
    15(13)19)12-7-5-11(9-17)6
    -8-12/h2-8H,1H3;
    MVYDBJXCIFMINH-UHFFFAOYSA-N    		 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N; Cc1
    cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12; N#Cc
    1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C    		 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
    16427
    C17
    CHEMBL239508
    DB07512
    ZINC000014970152    		 2 C17 H11 Cl O4 InChI=1S/C17H11ClO4/c18-1
    3-3-1-2-11(6-13)10-21-14-
    4-5-15-12(9-19)7-17(20)22
    -16(15)8-14/h1-9H,10H2;
    ZOCADHRNWNJARU-UHFFFAOYSA-N    		 Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3;
    Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1;
    c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O    		 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
    16428
    C18
    CHEMBL239507
    DB07513
    ZINC000014970149    		 2 C18 H16 Cl N O3 InChI=1S/C18H16ClNO3/c1-2
    0-10-13-8-18(21)23-17-9-1
    5(5-6-16(13)17)22-11-12-3
    -2-4-14(19)7-12/h2-9,20H,
    10-11H2,1H3;
    JMGUSOLCNQVZCT-UHFFFAOYSA-N    		 CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl;
    CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12;
    Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2CNC)c3    		 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
    16429
    C19
    CHEMBL493986
    DB07514
    ZINC000016052723    		 2 C24 H23 N5 O InChI=1S/C24H23N5O/c1-14-
    8-9-29(17-5-6-18-20(11-17
    )27-13-24(18,2)3)22(30)21
    (14)15-4-7-19-16(10-15)12
    -26-23(25)28-19/h4-12,27H
    ,13H2,1-3H3,(H2,25,26,28);
    LHLGUOHREUTYTO-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C=C1)c2ccc3c(c2)NCC3(C)C)c4
    ccc5c(c4)cnc(n5)N; O=C5C(c2cc1cnc(nc1cc2
    )N)=C(C=CN5c3ccc4c(c3)NCC4(C)C)C; CC1=C(
    C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc
    (N)ncc5c4    		 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
    16430
    C1A
    CHEMBL213969
    ZINC000014966613    		 1 C14 H22 N8 S2 InChI=1S/C14H22N8S2/c1-7-
    3-10(6-24-14(20)22-12(17)
    18)8(2)4-9(7)5-23-13(19)2
    1-11(15)16/h3-4H,5-6H2,1-
    2H3,(H5,15,16,19,21)(H5,1
    7,18,20,22);
    UQMGTQSCMRRWFV-UHFFFAOYSA-N    		 Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)
    =N; [H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C
    )CS/C(=N/[H])/N/C(=N/[H])/N)C)\N; Cc1cc(
    c(cc1CSC(=N)NC(=N)N)C)CSC(=N)NC(=N)N; S(
    C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[
    N@H])NC(=[N@H])N)C    		 (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carbamimidoylcarbamimidothioate);
    4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
    16431
    C1B
    ZINC000016051804    		 1 C26 H24 N6 O7 InChI=1S/C26H24N6O7/c27-2
    3(28)12-2-3-18-19(8-12)32
    -24(31-18)17-7-13(14(25(3
    7)38)9-21(34)35)6-16(22(1
    7)36)15-5-11(1-4-20(15)33
    )10-30-26(29)39/h1-8,14,3
    3,36H,9-10H2,(H3,27,28)(H
    ,31,32)(H,34,35)(H,37,38)
    (H3,29,30,39)/t14-/m1/s1;
    JCBJULMYEXYZRC-CQSZACIVSA-N    		 NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c
    4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O;
    NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]
    c4cc(ccc4n3)C(N)=N)[CH](CC(O)=O)C(O)=O;
    O=C(O)CC(C(=O)O)c4cc(c2nc1ccc(cc1n2)C(=[
    N@H])N)c(O)c(c3cc(ccc3O)CNC(=O)N)c4; [H]
    N=C(c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc
    (ccc4O)CNC(=O)N)C(CC(=O)O)C(=O)O)N; [H]/
    N=C(/c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4c
    c(ccc4O)CNC(=O)N)[C@@H](CC(=O)O)C(=O)O)\
    N    		 (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
    16432
    C1C
    CHEMBL1231559
    ZINC000000119674    		 1 C22 H14 O4 InChI=1S/C22H14O4/c23-21(
    24)17-11-9-13-5-1-3-7-15(
    13)19(17)20-16-8-4-2-6-14
    (16)10-12-18(20)22(25)26/
    h1-12H,(H,23,24)(H,25,26);
    YDZNRNHKJQTGCG-UHFFFAOYSA-N    		 O=C(O)c4ccc1c(cccc1)c4c2c3c(ccc2C(=O)O)c
    ccc3; OC(=O)c1ccc2ccccc2c1c3c(ccc4ccccc3
    4)C(O)=O; c1ccc2c(c1)ccc(c2c3c4ccccc4ccc
    3C(=O)O)C(=O)O    		 1,1'-binaphthalene-2,2'-dicarboxylic acid;
    1-(2-carboxynaphth-1yl)-2-naphthoic acid
    16433
    C1D
    DB07515    		 1 C20 H30 Cl F2 N7 O InChI=1S/C20H30ClF2N7O/c1
    -13-14(5-6-17(24)29-13)10
    -25-8-9-30-16(21)11-27-18
    (19(30)31)28-12-20(22,23)
    15-4-2-3-7-26-15/h2-4,7,1
    1,13-14,17,19,25,29,31H,5
    -6,8-10,12,24H2,1H3,(H,27
    ,28)/t13?,14?,17-,19?/m1/
    s1;
    MQHPMJMCBRFLML-GGZDVPIDSA-N    		 CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3c
    cccn3)(F)F)O; C[CH]1N[CH](N)CC[CH]1CNCCN
    2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3; C[
    C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(
    =NC=C2Cl)NCC(F)(F)c3ccccn3; FC(F)(c1nccc
    c1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C    		 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
    16434
    C1E
    DB07516
    ZINC000100035584    		 2 C12 H9 Cl O4 InChI=1S/C12H9ClO4/c13-9(
    11(15)12(16)17)6-7-10(14)
    8-4-2-1-3-5-8/h1-7,15H,(H
    ,16,17)/b7-6+,11-9-;
    IBJDCVXDXGFGIO-FKTQTOOFSA-N    		 O=C(\C=CC(/Cl)=C(/O)C(=O)O)c1ccccc1; c1c
    cc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl; OC
    (=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1; c1ccc
    (cc1)C(=O)C=CC(=C(C(=O)O)O)Cl; OC(=O)C(O
    )=C(Cl)C=CC(=O)c1ccccc1    		 (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
    16435
    C1F
    CHEMBL1231562
    DB07517
    ZINC000005844289    		 4 C12 H16 O5 InChI=1S/C12H16O5/c1-3-4-
    8-7(2)11(12(15)16)9(17-8)
    5-6-10(13)14/h3-6H2,1-2H3
    ,(H,13,14)(H,15,16);
    WMCQWXZMVIETAO-UHFFFAOYSA-N    		 CCCc1oc(CCC(O)=O)c(C(O)=O)c1C; CCCc1c(c(
    c(o1)CCC(=O)O)C(=O)O)C; O=C(O)CCc1oc(c(c
    1C(=O)O)C)CCC    		 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
    16436
    C1G    		 2 C18 H29 N5 O3 S InChI=1S/C18H29N5O3S/c1-1
    2(13-5-9-27-11-13)22-15(2
    4)18(6-3-7-18)16(25)23-14
    (10-19)4-2-8-21-17(20)26/
    h5,9,11-12,14H,2-4,6-8,10
    ,19H2,1H3,(H,22,24)(H,23,
    25)(H3,20,21,26)/t12-,14+
    /m1/s1;
    QWGHBARYVOPELP-OCCSQVGLSA-N    		 C[CH](NC(=O)C1(CCC1)C(=O)N[CH](CN)CCCNC(
    N)=O)c2cscc2; CC(c1ccsc1)NC(=O)C2(CCC2)C
    (=O)NC(CCCNC(=O)N)CN; C[C@H](c1ccsc1)NC(
    =O)C2(CCC2)C(=O)N[C@@H](CCCNC(=O)N)CN; C
    [C@@H](NC(=O)C1(CCC1)C(=O)N[C@H](CN)CCCN
    C(N)=O)c2cscc2; C(=O)(C1(CCC1)C(NC(CCCNC
    (N)=O)CN)=O)NC(C)c2ccsc2    		 N~1~-[(2S)-1-amino-5-(carbamoylamino)pentan-2-yl]-N'~1~-[(1R)-1-(thiophen-3-yl)ethyl]cyclobutane-1,1-dicarboxamide
    16437
    C1H
    CHEMBL1738778
    ZINC000066166852    		 1 C13 H15 N5 O9 S3 InChI=1S/C13H15N5O9S3/c14
    -29(22,23)13-16-15-12(28-
    13)17-30(24,25)10-5-3-4-9
    (8-10)11(19)26-6-1-2-7-27
    -18(20)21/h3-5,8H,1-2,6-7
    H2,(H,15,17)(H2,14,22,23);
    QCXYDHYYUCXOLH-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
    )C(=O)OCCCCO[N+](=O)[O-]; N[S](=O)(=O)c1
    sc(N[S](=O)(=O)c2cccc(c2)C(=O)OCCCCO[N+]
    ([O-])=O)nn1; O=S(=O)(c1nnc(s1)NS(=O)(=O
    )c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N    		 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
    16438
    C1I
    CHEMBL4080906
    ZINC000035821313    		 1 C30 H36 N2 O3 InChI=1S/C30H36N2O3/c1-28
    -10-8-21-15-23-26(33)27(3
    4)24(32(2)3)16-29(23)11-1
    2-30(21,35-29)25(28)7-6-2
    2(28)19-5-4-18-9-13-31-17
    -20(18)14-19/h4-5,8-9,13-
    15,17,22,24-27,33-34H,6-7
    ,10-12,16H2,1-3H3/t22-,24
    +,25-,26-,27-,28-,29-,30-
    /m1/s1;
    KSGZCKSNTAJOJS-DZBMUNJRSA-N    		 CN(C)[CH]1C[C]23CC[C]4(O2)[CH]5CC[CH](c6
    ccc7ccncc7c6)[C]5(C)CC=C4C=C3[CH](O)[CH]
    1O; C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C
    [C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccn
    cc7c6)O5)N(C)C)O)O; CC12CC=C3C=C4C(C(C(C
    C45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O)
    O; CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5
    CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C
    3[C@@H](O)[C@@H]1O; OC5C4=CC7=CCC3(C(c2c
    c1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6)
    C    		 CORTISTATIN A
    16439
    C1J    		 0 C14 H30 N4 O2 InChI=1S/C14H30N4O2/c1-2-
    3-4-5-6-7-10-17-14(16)18-
    11-8-9-12(15)13(19)20/h12
    H,2-11,15H2,1H3,(H,19,20)
    (H3,16,17,18)/t12-/m0/s1;
    LFWWNZPTJURVEX-LBPRGKRZSA-N    		 CCCCCCCCNC(=N)NCCCC(C(=O)O)N; CCCCCCCCNC
    (=N)NCCC[CH](N)C(O)=O; CCCCCCCCNC(=N)NCC
    C[C@H](N)C(O)=O; NC(C(O)=O)CCCN/C(NCCCCC
    CCC)=N; [H]/N=C(/NCCCCCCCC)\NCCC[C@@H](C
    (=O)O)N    		 N~5~-(N-octylcarbamimidoyl)-L-ornithine
    16440
    C1K
    ZINC000098208714    		 2 C12 H23 N O4 InChI=1S/C12H23NO4/c14-6-
    8-9(11(16)12(17)10(8)15)1
    3-7-4-2-1-3-5-7/h7-17H,1-
    6H2/t8-,9+,10+,11-,12-/m0
    /s1;
    ODXSPHZWZNYGJU-KNZXXDILSA-N    		 C1CCC(CC1)NC2C(C(C(C2O)O)O)CO; C1CCC(CC1
    )N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O
    )CO; OC2C(NC1CCCCC1)C(C(O)C2O)CO; OC[C@@
    H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2C
    CCCC2; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1
    NC2CCCCC2    		 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
    16441
    C1L
    CHEMBL1939914
    ZINC000073240514    		 2 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-11
    -8-13(23-3)9-14-15(10-22-
    4-6-24-7-5-22)16-12(2)20-
    21-18(16)19-17(11)14/h8-9
    H,4-7,10H2,1-3H3,(H,19,20
    ,21);
    UBGXXNXAPLUDQK-UHFFFAOYSA-N    		 COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c
    1; Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)
    C)OC; O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CC
    OCC4)C    		 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline
    16442
    C1M
    CHEMBL440394
    ZINC000000114300    		 1 C7 H5 Cl N4 InChI=1S/C7H5ClN4/c8-6-1-
    3-7(4-2-6)12-5-9-10-11-12
    /h1-5H;
    FVXFXVKZUVWQGE-UHFFFAOYSA-N    		 Clc1ccc(cc1)n2cnnn2; Clc1ccc(cc1)n2nnnc2
    ; c1cc(ccc1n2cnnn2)Cl    		 1-(4-CHLOROPHENYL)-1H-TETRAZOLE;
    INHIBITOR OF THROMBIN
    16443
    C1N
    CHEMBL72006
    DB04653
    ZINC000026289134    		 1 C30 H40 F N3 O6 InChI=1S/C30H40FN3O6/c1-1
    9(2)14-25(28(37)32-24(27(
    36)17-31)16-21-10-12-23(3
    5)13-11-21)33-29(38)26(15
    -20(3)4)34-30(39)40-18-22
    -8-6-5-7-9-22/h5-13,19-20
    ,24-26,35H,14-18H2,1-4H3,
    (H,32,37)(H,33,38)(H,34,3
    9)/t24-,25-,26-/m0/s1;
    JCRSHQCFRMCMOC-GSDHBNRESA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C
    (=O)CF)NC(=O)[C@H](CC(C)C)NC(=O)OCc2cccc
    c2; CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)CF
    )NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; CC(C)C
    [CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)
    C(=O)N[CH](Cc2ccc(O)cc2)C(=O)CF; CC(C)C[
    C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)CF; O=C
    (OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)CF)C
    c2ccc(O)cc2)CC(C)C)CC(C)C    		 N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDROXYBENZYL)-2-OXOPROPYL]LEUCINAMIDE;
    CBZ-LEU-LEU-TYR-CH2F
    16444
    C1O    		 0 Cu O InChI=1S/Cu.O;
    QPLDLSVMHZLSFG-UHFFFAOYSA-N    		 O=[Cu]; [Cu]=O CU-O LINKAGE
    16445
    C1P
    ZINC000015826671    		 8 C28 H39 N3 O5 S InChI=1S/C28H39N3O5S/c1-2
    2(2)21-26(30-28(33)31-16-
    18-36-19-17-31)27(32)29-2
    4(14-13-23-9-5-3-6-10-23)
    15-20-37(34,35)25-11-7-4-
    8-12-25/h3-12,22,24,26H,1
    3-21H2,1-2H3,(H,29,32)(H,
    30,33)/t24-,26-/m0/s1;
    IHIAYQGDASIWGA-AHWVRZQESA-N    		 CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2
    ccccc2)NC(=O)N3CCOCC3; CC(C)C[CH](NC(=O)
    N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)
    (=O)c3ccccc3; CC(C)C[C@H](NC(=O)N1CCOCC1
    )C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3
    ccccc3; O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O
    )(=O)c2ccccc2)CC(C)C)N3CCOCC3    		 N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide;
    K11017, bound form
    16446
    C1Q
    CHEMBL259783
    ZINC000049952315    		 1 C40 H71 N O9 InChI=1S/C40H71NO9/c1-2-3
    -4-5-6-7-8-9-10-13-16-22-
    27-33(43)36(45)32(30-49-4
    0-39(48)38(47)37(46)34(29
    -42)50-40)41-35(44)28-23-
    17-14-11-12-15-19-24-31-2
    5-20-18-21-26-31/h18,20-2
    1,25-26,32-34,36-40,42-43
    ,45-48H,2-17,19,22-24,27-
    30H2,1H3,(H,41,44)/t32-,3
    3+,34+,36-,37-,38-,39+,40
    -/m0/s1;
    WQDDUOYIJXNUHJ-WVLAUNTOSA-N    		 CCCCCCCCCCCCCC[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)CCCCCCCCCc2ccccc2; CCCCCCCCCCCCCCC
    (C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCC
    CCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[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)CCCCCCCCCc2ccccc2)
    O)O; CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO
    [CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O
    )CCCCCCCCCc2ccccc2; O=C(NC(COC1OC(C(O)C(
    O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCC
    Cc2ccccc2    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide;
    (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    16447
    C1R
    DB04654
    ZINC000012504451    		 5 C9 H17 N O InChI=1S/C9H17NO/c11-8-2-
    1-3-9-4-6-10-7-5-9/h8-10H
    ,1-7H2;
    HADYAKDSDIXWOF-UHFFFAOYSA-N    		 O=CCCCC1CCNCC1; C1CNCCC1CCCC=O 4-PIPERIDINEBUTYRATE;
    4-PIPERIDIN-4-YLBUTANAL
    16448
    C1S
    ZINC000013311503    		 0 C6 H11 N O2 S2 InChI=1S/C6H11NO2S2/c1-2-
    3-10-11-4-5(7)6(8)9/h2,5H
    ,1,3-4,7H2,(H,8,9)/t5-/m0
    /s1;
    WYQZZUUUOXNSCS-YFKPBYRVSA-N    		 C=CCSSCC(C(=O)O)N; C=CCSSC[C@@H](C(=O)O)
    N; O=C(O)C(N)CSSC\C=C; N[C@@H](CSSCC=C)C
    (O)=O; N[CH](CSSCC=C)C(O)=O    		 3-(prop-2-en-1-yldisulfanyl)-L-alanine
    16449
    C1T
    ZINC000103535247    		 0 C10 H13 N O6 S InChI=1S/C10H13NO6S/c1-3-
    5(12)7(14)9(8(15)6(3)13)1
    8-2-4(11)10(16)17/h4,7,9,
    13-14H,2,11H2,1H3,(H,16,1
    7)/t4-,7+,9-/m0/s1;
    GKLNNAGGKLMDFA-QTLDAMRXSA-N    		 CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O
    )C1=O; CC1=C(C(=O)C(C(C1=O)O)SCC(C(=O)O)
    N)O; CC1=C(C(=O)[C@H]([C@@H](C1=O)O)SC[C
    @@H](C(=O)O)N)O; CC1=C(O)C(=O)[C@@H](SC[
    C@H](N)C(O)=O)[C@H](O)C1=O    		 S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine
    16450
    C1U    		 2 C18 H26 O6 InChI=1S/C18H26O6/c1-12(1
    9)6-5-9-14(20)8-4-2-3-7-1
    3-10-15(21)11-16(22)17(13
    )18(23)24/h3,7,10-12,14,1
    9-22H,2,4-6,8-9H2,1H3,(H,
    23,24)/b7-3+/t12-,14-/m0/
    s1;
    RSYOKTAWJDYBRR-PMRAARRBSA-N    		 C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)
    O)O)O)O)O; C[CH](O)CCC[CH](O)CCCC=Cc1cc(
    O)cc(O)c1C(O)=O; C[C@H](O)CCC[C@@H](O)CC
    C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC
    =Cc1cc(cc(c1C(=O)O)O)O)O)O    		 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
    16451
    C1V
    CHEMBL512504
    ZINC000019862631    		 12 C20 H12 N2 O3 S InChI=1S/C20H12N2O3S/c21-
    9-14-18(24)17-15(10-26-20
    (17)22-19(14)25)12-7-5-11
    (6-8-12)13-3-1-2-4-16(13)
    23/h1-8,10,23H,(H2,22,24,
    25);
    CTESJDQKVOEUOY-UHFFFAOYSA-N    		 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c3
    4)C#N; N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O
    )cc3)NC4=O; c1ccc(c(c1)c2ccc(cc2)c3csc4c
    3C(=C(C(=O)N4)C#N)O)O    		 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
    16452
    C1W    		 4 C17 H11 Cl2 F N4 O2 InChI=1S/C17H11Cl2FN4O2/c
    18-13-7-11(5-6-12(13)16(2
    5)26)23-17-21-8-14(19)15(
    24-17)22-10-3-1-9(20)2-4-
    10/h1-8H,(H,25,26)(H2,21,
    22,23,24);
    WDFNHFCRBOZIRF-UHFFFAOYSA-N    		 c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O
    )O)Cl)F; OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(
    F)cc3)n2)cc1Cl    		 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
    16453
    C1X
    ZINC000058626959    		 0 C16 H26 N2 O6 S InChI=1S/C16H26N2O6S/c17-
    12(16(23)24)3-1-2-6-18-13
    -9-25-8-10(4-5-14(19)20)1
    1(13)7-15(21)22/h10-12H,1
    -9,17H2,(H,19,20)(H,21,22
    )(H,23,24)/b18-13-/t10-,1
    1-,12+/m1/s1;
    QSTNGCMYNFNDBP-YKZBZZRRSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CS1)CC(=O)O)CCC
    (=O)O; C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(
    =O)O)N)/CS1)CC(=O)O)CCC(=O)O; N[CH](CCCC
    N=C1CSC[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O
    ; N[C@@H](CCCCN=C1CSC[C@@H](CCC(O)=O)[C@
    H]1CC(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C1/C
    SCC(CCC(=O)O)C1CC(=O)O    		 (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)DIHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE;
    2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
    16454
    C1Y    		 2 C14 H21 N5 O InChI=1S/C14H21N5O/c1-2-3
    -9-5-19(7-11(9)20)6-10-4-
    16-13-12(10)17-8-18-14(13
    )15/h4,8-9,11,16,20H,2-3,
    5-7H2,1H3,(H2,15,17,18)/t
    9-,11-/m0/s1;
    XCPKSVNKJHKGNS-ONGXEEELSA-N    		 CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23;
    c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N; CCC[C
    @H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N; CCC
    C1CN(CC1O)Cc2c[nH]c3c2ncnc3N; CCC[C@H]1C
    N(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol;
    5'-deoxy-5'-Propyl-DADMe-Immucillin-A
    16455
    C1Z
    ZINC000083923877    		 0 C10 H18 N5 O20 P5 InChI=1S/C10H18N5O20P5/c1
    1-10-13-7-4(8(17)14-10)12
    -2-15(7)9-5(16)6(32-39(26
    ,27)33-36(18,19)20)3(31-9
    )1-30-38(24,25)35-40(28,2
    9)34-37(21,22)23/h2-3,5-6
    ,9,16H,1H2,(H,24,25)(H,26
    ,27)(H,28,29)(H2,18,19,20
    )(H2,21,22,23)(H3,11,13,1
    4,17)/t3-,5-,6-,9-/m1/s1;
    KCPMACXZAITQAX-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=
    O)N; NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)
    (=O)O[P](O)(O)=O)[CH]3O)c2N1; NC1=NC(=O)
    c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(
    =O)O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O
    )(O)=O)[C@H]3O)c2N1; c1nc2c(n1[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O
    )N    		 guanosine 3'-diphosphate 5'-triphosphate
    16456
    C20
    CHEMBL94797
    ZINC000003922084    		 4 C31 H51 N5 O5 InChI=1S/C31H51N5O5/c1-20
    (2)28(32-22(5)37)30(40)34
    -26(17-24-13-9-7-10-14-24
    )27(39)19-36(18-25-15-11-
    8-12-16-25)35-31(41)29(21
    (3)4)33-23(6)38/h7,9-10,1
    3-14,20-21,25-29,39H,8,11
    -12,15-19H2,1-6H3,(H,32,3
    7)(H,33,38)(H,34,40)(H,35
    ,41)/t26-,27-,28-,29-/m0/
    s1;
    JNBVLGDICHLLTN-DZUOILHNSA-N    		 CC(C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[
    CH](O)CN(CC2CCCCC2)NC(=O)[CH](NC(C)=O)C(
    C)C; O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(
    =O)C(NC(=O)C)C(C)C)CC2CCCCC2)C(C)C)C; CC
    (C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)
    [C@@H](O)CN(CC2CCCCC2)NC(=O)[C@@H](NC(C)
    =O)C(C)C; CC(C)C(C(=O)NC(Cc1ccccc1)C(CN(
    CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)
    C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C
    @H](C[N@](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC
    (=O)C)O)NC(=O)C    		 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL;
    CGP 53820
    16457
    C21
    CHEMBL1222314
    ZINC000000157468    		 14 C5 H4 O2 S InChI=1S/C5H4O2S/c6-5(7)4
    -2-1-3-8-4/h1-3H,(H,6,7);
    QERYCTSHXKAMIS-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)O; OC(=O)c1sccc1; O=C(O)c1
    sccc1    		 THIOPHENE-2-CARBOXYLIC ACID
    16458
    C22
    CHEMBL51989
    ZINC000001529480    		 0 C3 H6 Cl N O2 InChI=1S/C3H6ClNO2/c4-1-2
    (5)3(6)7/h2H,1,5H2,(H,6,7
    )/t2-/m0/s1;
    ASBJGPTTYPEMLP-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)Cl; N[C@@H](CCl)C(O)=O
    ; ClCC(N)C(=O)O; C(C(C(=O)O)N)Cl; N[CH](
    CCl)C(O)=O    		 3-chloro-L-alanine
    16459
    C23
    CHEMBL2171221
    ZINC000095555459    		 3 C23 H25 N O3 InChI=1S/C23H25NO3/c1-16-
    22-20(26-18-12-14-24-15-1
    3-18)8-5-9-21(22)27-23(16
    )19(25)11-10-17-6-3-2-4-7
    -17/h2-9,18,24H,10-15H2,1
    H3;
    ZUAGYVKWPGUWFU-UHFFFAOYSA-N    		 O=C(c3oc2cccc(OC1CCNCC1)c2c3C)CCc4ccccc4
    ; Cc1c(oc2cccc(OC3CCNCC3)c12)C(=O)CCc4cc
    ccc4; Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)CCc4
    ccccc4    		 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-phenylpropan-1-one
    16460
    C24
    CHEMBL1231568
    ZINC000002043398    		 1 C27 H29 N7 O3 InChI=1S/C27H29N7O3/c1-3-
    37-25(35)13-15-34(23-6-4-
    5-14-30-23)27(36)19-9-12-
    22-21(16-19)32-24(33(22)2
    )17-31-20-10-7-18(8-11-20
    )26(28)29/h4-12,14,16,31H
    ,3,13,15,17H2,1-2H3,(H3,2
    8,29);
    BGLLICFSSKPUMR-UHFFFAOYSA-N    		 CCOC(=O)CCN(c1ccccn1)C(=O)c2ccc3c(c2)nc(
    n3C)CNc4ccc(cc4)C(=N)N; CCOC(=O)CCN(C(=O
    )c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4
    ccccn4; O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2
    c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4    		 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
    16461
    C25    		 0 C9 H14 N3 O8 P InChI=1/C9H14N3O8P/c10-5-
    1-2-12(9(15)11-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H2,10,11,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1/f/h1
    6-17H,10H2;
    IERHLVCPSMICTF-KWRCWRNTDD    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    16462
    C26
    DB07518
    ZINC000002015520    		 2 C8 H18 O4 S InChI=1S/C8H18O4S/c1-3-5-
    6-8(4-2)7-12-13(9,10)11/h
    8H,3-7H2,1-2H3,(H,9,10,11
    )/t8-/m1/s1;
    MHGOKSLTIUHUBF-MRVPVSSYSA-N    		 O=S(=O)(OCC(CCCC)CC)O; CCCC[CH](CC)CO[S]
    (O)(=O)=O; CCCC[C@@H](CC)COS(=O)(=O)O; C
    CCCC(CC)COS(=O)(=O)O; CCCC[C@@H](CC)CO[S
    ](O)(=O)=O    		 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
    16463
    C27
    CHEMBL239857
    DB07519
    ZINC000011536247    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-21
    (14-19(25)24(2)20(22)23-2
    1)11-10-15-6-4-7-16(12-15
    )17-8-5-9-18(13-17)26-3/h
    4-9,12-13H,10-11,14H2,1-3
    H3,(H2,22,23)/t21-/m1/s1;
    VDFBMQAUECXNKR-OAQYLSRUSA-N    		 O=C3N(C(=NC(CCc2cccc(c1cccc(OC)c1)c2)(C3
    )C)N)C; COc1cccc(c1)c2cccc(CC[C]3(C)CC(=
    O)N(C)C(=N3)N)c2; C[C@]1(CC(=O)N(C(=N1)N
    )C)CCc2cccc(c2)c3cccc(c3)OC; COc1cccc(c1
    )c2cccc(CC[C@]3(C)CC(=O)N(C)C(=N3)N)c2;
    CC1(CC(=O)N(C(=N1)N)C)CCc2cccc(c2)c3cccc
    (c3)OC    		 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
    16464
    C28
    DB07520
    ZINC000016052054    		 2 C19 H26 F4 N4 O4 S InChI=1S/C19H26F4N4O4S/c2
    0-14-3-1-13(2-4-14)16(19(
    21,22)23)25-15(17(28)26-1
    8(12-24)5-6-18)11-32(29,3
    0)27-7-9-31-10-8-27/h1-4,
    15-16,25H,5-12,24H2,(H,26
    ,28)/t15-,16-/m0/s1;
    BJIKKEHGGYGGIX-HOTGVXAUSA-N    		 NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC
    2)N[C@@H](c3ccc(F)cc3)C(F)(F)F; c1cc(ccc
    1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCO
    CC2)C(=O)NC3(CC3)CN)F; O=S(=O)(N1CCOCC1)
    CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F
    )F; NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CC
    OCC2)N[CH](c3ccc(F)cc3)C(F)(F)F; c1cc(cc
    c1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)
    NC3(CC3)CN)F    		 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE
    16465
    C29
    ZINC000004271792    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-11-
    4-5-14-9-6-7(10(12)13)2-3
    -8(9)11/h2-3,6H,4-5H2,1H3
    ,(H,12,13);
    XWYHWMDBIRZPFG-UHFFFAOYSA-N    		 O=C(O)c2ccc1c(OCCN1C)c2; CN1CCOc2cc(ccc1
    2)C(O)=O; CN1CCOc2c1ccc(c2)C(=O)O    		 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
    16466
    C2A
    CHEMBL12957
    ZINC000000164422    		 1 C7 H8 Cl N InChI=1S/C7H8ClN/c8-7-3-1
    -2-6(4-7)5-9/h1-4H,5,9H2;
    BJFPYGGTDAYECS-UHFFFAOYSA-N    		 NCc1cccc(Cl)c1; Clc1cc(ccc1)CN; c1cc(cc(
    c1)Cl)CN    		 1-(3-CHLOROPHENYL)METHANAMINE;
    INHIBITOR OF THROMBIN
    16467
    C2B
    CHEMBL13218
    ZINC000000157594    		 8 C7 H8 Cl N InChI=1S/C7H8ClN/c8-7-3-1
    -6(5-9)2-4-7/h1-4H,5,9H2;
    YMVFJGSXZNNUDW-UHFFFAOYSA-N    		 c1cc(ccc1CN)Cl; Clc1ccc(cc1)CN; NCc1ccc(
    Cl)cc1    		 1-(4-CHLOROPHENYL)METHANAMINE
    16468
    C2C    		 2 Cl Cu2 InChI=1S/ClH.2Cu/h1H;;;
    XYAVAGPUXSMZBF-UHFFFAOYSA-N    		 [Cu][Cl][Cu]; Cl([Cu])[Cu] CU-CL-CU LINKAGE
    16469
    C2D
    DB07521    		 1 C22 H31 Cl2 N5 O S InChI=1S/C22H31Cl2N5OS/c2
    3-16-4-5-19-18(11-16)15(1
    4-31-19)12-25-9-10-29-20(
    24)13-28-21(22(29)30)27-8
    -6-17-3-1-2-7-26-17/h4-5,
    11,14,17,20,22,25-26,30H,
    1-3,6-10,12-13H2,(H,27,28
    )/t17-,20-,22?/m1/s1;
    YHTGPUXGIBWHPN-IKQMYLSPSA-N    		 O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl
    )CN=C1NCC[C@H]4CCCCN4; ClC1N(C(O)C(=NC1)
    NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3; c1cc2
    c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCC
    N4)Cl; O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH
    ](Cl)CN=C1NCC[CH]4CCCCN4    		 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRAZIN-2-OL
    16470
    C2E
    CHEMBL1231573
    ZINC000072319544    		 484 C20 H24 N10 O14 P2 InChI=1S/C20H24N10O14P2/c
    21-19-25-13-7(15(33)27-19
    )23-3-29(13)17-9(31)11-5(
    41-17)1-39-45(35,36)44-12
    -6(2-40-46(37,38)43-11)42
    -18(10(12)32)30-4-24-8-14
    (30)26-20(22)28-16(8)34/h
    3-6,9-12,17-18,31-32H,1-2
    H2,(H,35,36)(H,37,38)(H3,
    21,25,27,33)(H3,22,26,28,
    34)/t5-,6-,9-,10-,11-,12-
    ,17-,18-/m1/s1;
    PKFDLKSEZWEFGL-MHARETSRSA-N    		 O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2
    c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O
    )O)N; c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(C
    OP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O
    )O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]([C
    @H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](
    CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c
    6N=C(NC7=O)N)O)O)N=C(NC2=O)N; NC1=Nc2n(c
    nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5
    [CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]
    3O)n6cnc7C(=O)NC(=Nc67)N; NC1=Nc2n(cnc2C
    (=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]
    5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C
    @H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N    		 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one);
    c-di-GMP;
    Cyclic diguanosine monophosphate
    16471
    C2F
    CHEMBL1231574
    DB11256
    ZINC000002005305    		 68 C20 H25 N7 O6 InChI=1S/C20H25N7O6/c1-27
    -12(9-23-16-15(27)18(31)2
    6-20(21)25-16)8-22-11-4-2
    -10(3-5-11)17(30)24-13(19
    (32)33)6-7-14(28)29/h2-5,
    12-13,22H,6-9H2,1H3,(H,24
    ,30)(H,28,29)(H,32,33)(H4
    ,21,23,25,26,31)/t12-,13-
    /m0/s1;
    ZNOVTXRBGFNYRX-STQMWFEESA-N    		 CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)CNC3=C1C(=O)NC(=N3)N; O=C(O)C(NC(
    =O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N
    )C)CCC(=O)O; CN1C(CNC2=C1C(=O)NC(=N2)N)C
    Nc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O; C[N@
    @]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc
    3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN1[C@@H
    ](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)
    =O)CNC3=C1C(=O)NC(=N3)N    		 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
    16472
    C2G
    DB02484
    ZINC000008551188    		 8 C12 H21 N3 O13 P2 InChI=1S/C12H21N3O13P2/c1
    3-8-1-2-15(12(20)14-8)11-
    10(19)9(18)7(27-11)5-26-3
    0(23,24)28-29(21,22)25-4-
    6(17)3-16/h1-2,6-7,9-11,1
    6-19H,3-5H2,(H,21,22)(H,2
    3,24)(H2,13,14,20)/t6-,7+
    ,9+,10+,11+/m0/s1;
    HHPOUCCVONEPRK-CNYIRLTGSA-N    		 O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N
    =C(N)C=C1)C(O)C2O; NC1=NC(=O)N(C=C1)[C@@
    H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[
    C@@H](O)CO)[C@@H](O)[C@H]2O; C1=CN(C(=O)
    N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(
    CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H](
    [C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O
    )OC[C@H](CO)O)O)O; NC1=NC(=O)N(C=C1)[CH]
    2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)C
    O)[CH](O)[CH]2O    		 [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER;
    CYTIDINE 5'-DIPHOSPHOGLYCEROL
    16473
    C2H
    CHEMBL116336
    DB15906    		 2 C2 H2 InChI=1S/C2H2/c1-2/h1-2H;
    HSFWRNGVRCDJHI-UHFFFAOYSA-N    		 C#C acetylene;
    ethyne
    16474
    C2I    		 4 C20 H22 N8 O14 P2 InChI=1S/C20H22N8O14P2/c2
    9-11-13-7(39-19(11)27-5-2
    5-9-15(27)21-3-23-17(9)31
    )1-37-43(33,34)42-14-8(2-
    38-44(35,36)41-13)40-20(1
    2(14)30)28-6-26-10-16(28)
    22-4-24-18(10)32/h3-8,11-
    14,19-20,29-30H,1-2H2,(H,
    33,34)(H,35,36)(H,21,23,3
    1)(H,22,24,32)/t7-,8+,11-
    ,12-,13-,14-,19+,20+/m0/s
    1;
    VFTRASQVWRBMKD-PHSICLOESA-N    		 O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](
    O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=
    O)N=CNc45)n6cnc7C(=O)N=CNc67; O[C@H]1[C@
    H]2O[P](O)(=O)OC[C@@H]3O[C@H]([C@@H](O)[
    C@H]3O[P](O)(=O)OC[C@H]2O[C@H]1n4cnc5C(=
    O)N=CNc45)n6cnc7C(=O)N=CNc67; c1nc2c(n1[
    C@H]3[C@H]([C@@H]4[C@H](O3)COP(=O)(O[C@H
    ]5[C@H](COP(=O)(O4)O)O[C@H]([C@H]5O)n6cn
    c7c6NC=NC7=O)O)O)NC=NC2=O; c1nc2c(n1C3C(
    C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)OC(C5O)
    n6cnc7c6NC=NC7=O)O)O)NC=NC2=O    		 9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one
    16475
    C2J
    CHEMBL260163
    ZINC000013538580    		 1 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c21-1
    3-6-3-10(4-7-13)12-5-8-14
    -15(9-12)19-20-16(14)18-1
    7(22)11-1-2-11/h3-9,11,21
    H,1-2H2,(H2,18,19,20,22);
    RXQXACYMRVINQU-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc3c(c2)n[nH]c3NC(=O)C4CC4)O
    ; c1(ccc(cc1)c4ccc3c(NC(C2CC2)=O)nnc3c4)
    O; Oc1ccc(cc1)c2ccc3c([nH]nc3c2)NC(=O)C4
    CC4    		 N-[6-(4-hydroxyphenyl)-2H-indazol-3-yl]cyclopropanecarboxamide
    16476
    C2K    		 2 C25 H27 Cl F3 N3 O4 InChI=1S/C25H27ClF3N3O4/c
    26-18-11-15-3-6-20(18)35-
    9-1-2-10-36-21-13-16(25(2
    7,28)29)4-5-17(21)22(33)3
    1-19(12-15)23(34)32-24(14
    -30)7-8-24/h3-6,11,13,19H
    ,1-2,7-10,12,14,30H2,(H,3
    1,33)(H,32,34)/t19-/m0/s1;
    BNWIQPLOOOQIPB-IBGZPJMESA-N    		 c1cc2c(cc1CC(NC(=O)c3ccc(cc3OCCCCO2)C(F)
    (F)F)C(=O)NC4(CC4)CN)Cl; NCC1(CC1)NC(=O)
    [CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(
    F)F)c(Cl)c3; NCC1(CC1)NC(=O)[C@@H]2Cc3cc
    c(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c
    3; c1cc2c(cc1C[C@H](NC(=O)c3ccc(cc3OCCCC
    O2)C(F)(F)F)C(=O)NC4(CC4)CN)Cl    		 (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
    16477
    C2L
    ZINC000058638685    		 0 C13 H22 N3 O9 P InChI=1S/C13H22N3O9P/c1-7
    -5-16(13(18)15-11(7)14)12
    -9(17)10(23-4-3-22-2)8(25
    -12)6-24-26(19,20)21/h5,8
    -10,12,17H,3-4,6H2,1-2H3,
    (H2,14,15,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    DVYXLKQTQMTZSH-DNRKLUKYSA-N    		 COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)N2C=C(C)C(=NC2=O)N; CC1=CN(C(=O
    )N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)OCCOC)O; COCCO[CH]1[CH](O)[CH](O
    [CH]1CO[P](O)(O)=O)N2C=C(C)C(=NC2=O)N; O
    =C1N=C(N)C(=CN1C2OC(C(OCCOC)C2O)COP(=O)(
    O)O)C; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(
    =O)(O)O)OCCOC)O    		 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
    16478
    C2M
    CHEMBL264373
    DB04655
    ZINC000000001723    		 2 C11 H10 Cl2 N4 InChI=1S/C11H10Cl2N4/c1-5
    -9(10(14)17-11(15)16-5)6-
    2-3-7(12)8(13)4-6/h2-4H,1
    H3,(H4,14,15,16,17);
    VQJHOPSWBGJHQS-UHFFFAOYSA-N    		 Cc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2; Clc2ccc
    (c1c(nc(nc1C)N)N)cc2Cl; Cc1c(c(nc(n1)N)N
    )c2ccc(c(c2)Cl)Cl    		 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE;
    METOPRINE;
    METHODICHLOROPHEN
    16479
    C2N
    CHEMBL295666
    DB01735
    ZINC000001529479    		 6 C3 H6 Cl N O2 InChI=1S/C3H6ClNO2/c4-1-2
    (5)3(6)7/h2H,1,5H2,(H,6,7
    )/t2-/m1/s1;
    ASBJGPTTYPEMLP-UWTATZPHSA-N    		 N[C@H](CCl)C(O)=O; ClCC(N)C(=O)O; C(C(C(
    =O)O)N)Cl; C([C@H](C(=O)O)N)Cl; N[CH](CC
    l)C(O)=O    		 3-chloro-D-alanine;
    3-CHLOROALANINATE
    16480
    C2O    		 0 Cu2 O InChI=1S/2Cu.O;
    BERDEBHAJNAUOM-UHFFFAOYSA-N    		 [Cu]O[Cu]; O([Cu])[Cu] CU-O-CU LINKAGE
    16481
    C2P
    CHEMBL582887
    DB03765
    ZINC000004096023    		 2 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(20-
    21(16,17)18)6(14)4(3-13)1
    9-8/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    YQUAKORMLHPSLZ-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO)O)OP(=O)(O)O; NC1=NC(=O)N(C=C1)
    [C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[P](O)(
    O)=O; O=C1N=C(N)C=CN1C2OC(C(O)C2OP(=O)(O
    )O)CO; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[C
    H](O)[CH]2O[P](O)(O)=O; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)OP(=O)(O)O    		 CYTIDINE-2'-MONOPHOSPHATE
    16482
    C2Q    		 4 C22 H23 N2 O3 S InChI=1S/C22H22N2O3S/c1-1
    3-8-9-14(17-7-5-4-6-16(13
    )17)10-15-11-19(25)24-18(
    22(26)27)12-28-21(24)20(1
    5)23(2)3/h4-9,11,18H,10,1
    2H2,1-3H3,(H,26,27)/p+1/t
    18-/m0/s1;
    JKRFTQGEDGJQEE-SFHVURJKSA-O    		 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C
    )c4ccccc34)C(O)=O; Cc1ccc(c2c1cccc2)CC3=
    CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O; Cc1cc
    c(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[N
    H+](C)C)C(=O)O; C[NH+](C)C1=C2SC[C@H](N2
    C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O    		 [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    16483
    C2R    		 7 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -4(9(15)16)11-2-12(7)8-6(
    14)5(13)3(21-8)1-20-22(17
    ,18)19/h2-3,5-6,8,13-14H,
    1,10H2,(H,15,16)(H2,17,18
    ,19)/t3-,5-,6-,8-/m1/s1;
    XFVULMDJZXYMSG-ZIYNGMLESA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(
    =O)O; Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; Nc1n(cnc1C(O)=O)[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O
    2)COP(=O)(O)O)O)O)N)C(=O)O; O=C(O)c1ncn(
    c1N)C2OC(C(O)C2O)COP(=O)(O)O    		 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID;
    CAIR;
    4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
    16484
    C2S    		 0 C9 H14 N3 O5 P S2 InChI=1S/C9H14N3O5PS2/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(17-8)4-16-18(15,19)
    20/h1-2,5-6,8,13H,3-4H2,(
    H2,10,11,14)(H2,15,19,20)
    /t5-,6+,8+/m0/s1;
    YPTNEFVBJOMHCI-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(S)=S)O2; NC1=NC(=O)N(C=C1)[C@H]2C[C@
    H](O)[C@@H](CO[P@](O)(S)=S)O2; C1[C@@H](
    [C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)S
    )O; C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)S
    )O; O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O
    )S    		 CYTIDINE-5'-DITHIOPHOSPHORATE
    16485
    C2T
    ZINC000034156332    		 1 C7 H17 N2 O2 InChI=1S/C7H16N2O2/c1-4-9
    (2,3)8-6-5-7(10)11/h8H,4-
    6H2,1-3H3/p+1;
    VFMQJOHSAQMQEH-UHFFFAOYSA-O    		 O=C(O)CCN[N+](C)(C)CC; CC[N+](C)(C)NCCC(
    O)=O; CC[N+](C)(C)NCCC(=O)O    		 3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid
    16486
    C2U
    CHEMBL449129
    ZINC000000409156    		 3 C7 H4 Cl2 O3 InChI=1S/C7H4Cl2O3/c8-3-1
    -4(7(11)12)6(10)5(9)2-3/h
    1-2,10H,(H,11,12);
    CNJGWCQEGROXEE-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)cc(Cl)c1O; Clc1cc(Cl)cc(C(
    =O)O)c1O; c1c(cc(c(c1C(=O)O)O)Cl)Cl    		 3,5-dichloro-2-hydroxybenzoic acid
    16487
    C2V
    CHEMBL4215541
    ZINC000082082823    		 2 C21 H21 N5 O S InChI=1S/C21H21N5OS/c1-25
    (2)11-10-22-21(27)16-6-3-
    5-15(13-16)18-14-23-20-9-
    8-17(24-26(18)20)19-7-4-1
    2-28-19/h3-9,12-14H,10-11
    H2,1-2H3,(H,22,27);
    WWJQERVKTFKCOB-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc(c1)c2cnc3n2nc(cc3)c4
    cccs4; CN(C)CCNC(=O)c1cccc(c1)c2cnc3ccc(
    nn23)c4sccc4; c2c(nn3c(c1cccc(C(=O)NCCN(
    C)C)c1)cnc3c2)c4sccc4    		 N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
    16488
    C2W
    CHEMBL3898304    		 2 C25 H26 Cl N3 O5 InChI=1S/C25H26ClN3O5/c1-
    32-17-5-7-21-18(14-17)23(
    30)28-20(24(31)29-25(15-2
    7)8-9-25)13-16-4-6-22(19(
    26)12-16)34-11-3-2-10-33-
    21/h4-7,12,14,20H,2-3,8-1
    1,13H2,1H3,(H,28,30)(H,29
    ,31)/t20-/m0/s1;
    QAEMDWMOUWWGNG-FQEVSTJZSA-N    		 COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(
    =O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C(=O)
    NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C
    #N; COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1
    )C(=O)NC4(CC4)C#N)cc3Cl; COc1ccc2c(c1)C(
    =O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)N
    C4(CC4)C#N    		 (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
    16489
    C2X    		 4 C51 H72 N21 O29 P5 InChI=1S/C51H72N21O29P5/c
    1-85-37-34-26(95-48(37)71
    -21-62-32-43(71)64-50(54)
    66-45(32)73)15-91-102(75,
    76)89-9-7-5-4-6-8-88-68-1
    01-106(83,84)100-36-28(94
    -47(39(36)87-3)70-20-61-3
    1-41(53)59-19-60-42(31)70
    )17-93-105(81,82)99-35-27
    (96-49(38(35)86-2)72-22-6
    3-33-44(72)65-51(55)67-46
    (33)74)16-92-103(77,78)97
    -25-13-69(12-24(25)14-90-
    104(79,80)98-34)11-23-10-
    56-30-29(23)57-18-58-40(3
    0)52/h10,18-22,24-28,34-3
    9,47-49,56,68H,4-9,11-17H
    2,1-3H3,(H,75,76)(H,77,78
    )(H,79,80)(H,81,82)(H,83,
    84)(H2,52,57,58)(H2,53,59
    ,60)(H3,54,64,66,73)(H3,5
    5,65,67,74)/t24-,25+,26-,
    27-,28-,34-,35-,36-,37-,3
    8-,39-,47-,48-,49-/m1/s1;
    UYGVCRAKTIGHOS-DFLHJNKYSA-N    		 CO[C@@H]1[C@@H]2O[P@](O)(=O)OC[C@H]3CN(C
    [C@@H]3O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](
    OC)[C@@H]4O[P@](O)(=O)OC[C@H]5O[C@H]([C@
    H](OC)[C@@H]5O[P@@](O)(=O)ONOCCCCCCO[P@]
    (O)(=O)OC[C@H]2O[C@H]1n6cnc7C(=O)N=C(N)N
    c67)n8cnc9c(N)ncnc89)n%10cnc%11C(=O)N=C(
    N)Nc%10%11)Cc%12c[nH]c%13c(N)ncnc%12%13;
    O=P7(O)OCC%13OC(n1c2ncnc(c2nc1)N)C(OC)C
    %13OP(=O)(O)ONOCCCCCCOP(=O)(O)OCC%12OC(n
    3c4NC(=NC(=O)c4nc3)N)C(OC)C%12OP(=O)(O)O
    CC%11C(OP(=O)(O)OCC8OC(n5c6NC(=NC(=O)c6n
    c5)N)C(OC)C8O7)CN(Cc%10c9ncnc(c9nc%10)N)
    C%11; CO[CH]1[CH]2O[P](O)(=O)OC[CH]3CN(C
    [CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](OC)[CH
    ]4O[P](O)(=O)OC[CH]5O[CH]([CH](OC)[CH]5O
    [P](O)(=O)ONOCCCCCCO[P](O)(=O)OC[CH]2O[C
    H]1n6cnc7C(=O)N=C(N)Nc67)n8cnc9c(N)ncnc8
    9)n%10cnc%11C(=O)N=C(N)Nc%10%11)Cc%12c[n
    H]c%13c(N)ncnc%12%13; COC1C2C(COP(=O)(OC
    CCCCCONOP(=O)(OC3C(COP(=O)(OC4C(COP(=O)(
    OC5CN(CC5COP(=O)(O2)O)Cc6c[nH]c7c6ncnc7N
    )O)OC(C4OC)n8cnc9c8NC(=NC9=O)N)O)OC(C3OC
    )n2cnc3c2ncnc3N)O)O)OC1n1cnc2c1NC(=NC2=O
    )N; CO[C@@H]1[C@H]2[C@@H](CO[P@@](=O)(OC
    CCCCCONO[P@](=O)(O[C@@H]3[C@@H](CO[P@@](
    =O)(O[C@@H]4[C@@H](CO[P@@](=O)(O[C@H]5CN
    (C[C@@H]5CO[P@@](=O)(O2)O)Cc6c[nH]c7c6nc
    nc7N)O)O[C@H]([C@@H]4OC)n8cnc9c8NC(=NC9=
    O)N)O)O[C@H]([C@@H]3OC)n2cnc3c2ncnc3N)O)
    O)O[C@H]1n1cnc2c1NC(=NC2=O)N    		 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-6-one)
    16490
    C2Y
    CHEMBL2270066
    ZINC000000066126    		 4 C10 H9 N O2 InChI=1S/C10H9NO2/c1-13-1
    0(12)8-6-11-9-5-3-2-4-7(8
    )9/h2-6,11H,1H3;
    QXAUTQFAWKKNLM-UHFFFAOYSA-N    		 COC(=O)c1c[nH]c2c1cccc2; COC(=O)c1c[nH]c
    2ccccc12; c12ncc(c1cccc2)C(=O)OC    		 methyl 1H-indole-3-carboxylate
    16491
    C2Z
    CHEMBL1739997
    ZINC000066114329    		 6 C7 H6 N O6 P InChI=1S/C7H6NO6P/c9-6-3-
    4(8-14-6)5-1-2-7(13-5)15(
    10,11)12/h1-3,9H,(H2,10,1
    1,12);
    BRLJHMCTDKAUAY-UHFFFAOYSA-N    		 c1cc(oc1c2cc(on2)O)P(=O)(O)O; OP(c1ccc(o
    1)c2cc(O)on2)(O)=O; Oc1onc(c1)c2oc(cc2)[
    P](O)(O)=O    		 5-(5-hydroxyl-isoxazol-3-yl)-furan-2-phosphonic acid;
    [5-(5-hydroxy-1,2-oxazol-3-yl)furan-2-yl]phosphonic acid
    16492
    C30    		 1 C38 H65 N O12 P2 InChI=1S/C38H65NO12P2/c1-
    27(2)14-9-15-28(3)16-10-1
    7-29(4)18-11-19-30(5)20-1
    2-21-31(6)22-13-23-32(7)2
    4-25-48-52(44,45)51-53(46
    ,47)50-38-35(39-33(8)41)3
    7(43)36(42)34(26-40)49-38
    /h14,16,18,20,22,24,34-38
    ,40,42-43H,9-13,15,17,19,
    21,23,25-26H2,1-8H3,(H,39
    ,41)(H,44,45)(H,46,47)/b2
    8-16+,29-18+,30-20+,31-22
    -,32-24-/t34-,35-,36-,37-
    ,38-/m1/s1;
    DOEXPFXURIPLFY-QTFKUDQZSA-N    		 C\C(=C\CC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/C
    CC(=[C@H]CC\C(=C/COP(O)(=O)OP(=O)(O)OC1C
    (C(C(C(CO)O1)O)O)NC(C)=O)C)C)C; CC(=CCC/
    C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\COP
    (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@
    @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)
    /C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC
    (C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O; C
    C(C)=CCC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C
    (C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O
    [C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
    C(C)=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC
    (=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O
    )O)NC(=O)C)C)C)C)C)C)C    		 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose
    16493
    C31
    ZINC000058649786    		 0 C12 H21 N4 O8 P InChI=1S/C12H21N4O8P/c13-
    3-1-5-22-10-9(17)7(6-23-2
    5(19,20)21)24-11(10)16-4-
    2-8(14)15-12(16)18/h2,4,7
    ,9-11,17H,1,3,5-6,13H2,(H
    2,14,15,18)(H2,19,20,21)/
    t7-,9-,10-,11-/m1/s1;
    XUVXRCKZTRKVOD-QCNRFFRDSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)
    O)OCCCN; O=C1N=C(N)C=CN1C2OC(C(O)C2OCCCN
    )COP(=O)(O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCCN;
    NCCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=CC(=NC2=O)N; NCCCO[CH]1[CH]
    (O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=
    O)N    		 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
    16494
    C32    		 0 C9 H13 Br N3 O7 P InChI=1/C9H13BrN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1/f/h16-17H,
    11H2;
    PLDRCXOBLRYJSZ-PSXLHVPUDU    		 NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; C1C(C(OC1N2C=C(C(=NC2
    =O)N)Br)COP(=O)(O)O)O; C1[C@@H]([C@H](O[
    C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)O)N; NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[
    CH](CO[P](O)(O)=O)O2    		 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16495
    C33
    CHEMBL378356
    ZINC000003934980    		 1 C30 H50 O3 InChI=1S/C30H50O3/c1-7-10
    -24-27(31)19-23(21(3)28(2
    4)32)14-13-22-12-9-18-30(
    6)25(15-16-26(22)30)20(2)
    11-8-17-29(4,5)33/h13-14,
    20,24-28,31-33H,3,7-12,15
    -19H2,1-2,4-6H3/b22-13+,2
    3-14-/t20-,24+,25-,26+,27
    -,28-,30-/m1/s1;
    GMZWKFJQHMQHAO-FMIFKYABSA-N    		 OC1CC(\C(=C)C(O)C1CCC)=C\C=C2/CCCC3(C)C(
    C(C)CCCC(O)(C)C)CCC23; CCC[C@H]1[C@@H](C
    /C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H
    ](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O; CCC[C
    @H]1[C@H](O)CC(=C/C=C/2CCC[C@]3(C)[C@H](
    CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)/C(=C)[C
    @H]1O; CCCC1C(CC(=CC=C2CCCC3(C2CCC3C(C)C
    CCC(C)(C)O)C)C(=C)C1O)O; CCC[CH]1[CH](O)
    CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)
    CCCC(C)(C)O)C(=C)[CH]1O    		 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPYL-,(1A,2A,3B,5Z,7E)
    16496
    C34
    ZINC000058631886    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-1
    1-8-2-3-13(10(15)12-8)9-4
    -6(14)7(20-9)5-19-21(16,1
    7)18/h2-3,6-7,9,14H,4-5H2
    ,1H3,(H,11,12,15)(H2,16,1
    7,18)/t6-,7+,9+/m0/s1;
    RJSNFYLMWHHPIJ-LKEWCRSYSA-N    		 CNC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)
    O; CNC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H]
    (O2)COP(=O)(O)O)O; CNC1=NC(=O)N(C=C1)[CH
    ]2C[CH](O)[CH](CO[P](O)(O)=O)O2; CNC1=NC
    (=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O2; O=C1N=C(NC)C=CN1C2OC(C(O)C2)C
    OP(=O)(O)O    		 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16497
    C35
    ZINC000098208718    		 2 C37 H51 Cl F N11 O5 InChI=1S/C37H51ClFN11O5/c
    1-6-21(4)30(35(54)46-28(3
    1(40)51)19-23-9-13-25(39)
    14-10-23)48-34(53)29(18-2
    0(2)3)47-33(52)27(8-7-17-
    43-37(41)42)45-36(55)32-4
    4-22(5)50(49-32)26-15-11-
    24(38)12-16-26/h9-16,20-2
    1,27-30H,6-8,17-19H2,1-5H
    3,(H2,40,51)(H,45,55)(H,4
    6,54)(H,47,52)(H,48,53)(H
    4,41,42,43)/t21-,27-,28-,
    29-,30-/m0/s1;
    KPJZLROHGAJEAN-WRTIUAHLSA-N    		 Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(
    =O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/
    N=C(\N)N)CC(C)C)C(C)CC; CC[CH](C)[CH](NC
    (=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC
    (=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](
    Cc3ccc(F)cc3)C(N)=O; CCC(C)C(C(=O)NC(Cc1
    ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(
    CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)
    C; CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC
    (=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c
    2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(
    N)=O; CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c
    cc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O
    )[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(
    cc3)Cl)C    		 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
    16498
    C36    		 0 C10 H17 F N3 O8 P InChI=1S/C10H17FN3O8P/c11
    -10(4-15)3-14(9(17)13-8(1
    0)12)7-1-5(16)6(22-7)2-21
    -23(18,19)20/h5-7,15-16H,
    1-4H2,(H2,12,13,17)(H2,18
    ,19,20)/t5-,6+,7+,10+/m0/
    s1;
    LOMGOHXNFAWKHS-MPXCPUAZSA-N    		 NC1=NC(=O)N(C[C]1(F)CO)[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]
    1N2C[C@@](C(=NC2=O)N)(CO)F)COP(=O)(O)O)O
    ; O=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)(
    O)O)CO; C1C(C(OC1N2CC(C(=NC2=O)N)(CO)F)C
    OP(=O)(O)O)O; NC1=NC(=O)N(C[C@@]1(F)CO)[
    C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2    		 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16499
    C37    		 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1;
    OPBLKWSMVCXQNV-RRKCRQDMSA-N    		 C1C(C(OC1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O)
    O; NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1F)[C@H]
    2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; C1[C@
    @H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)COP(
    =O)(O)O)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C
    2)COP(=O)(O)O)N    		 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16500
    C38
    ZINC000013547846    		 0 C9 H13 I N3 O7 P InChI=1S/C9H13IN3O7P/c10-
    4-2-13(9(15)12-8(4)11)7-1
    -5(14)6(20-7)3-19-21(16,1
    7)18/h2,5-7,14H,1,3H2,(H2
    ,11,12,15)(H2,16,17,18)/t
    5-,6+,7+/m0/s1;
    JYCZFDPCUJKMMG-RRKCRQDMSA-N    		 C1C(C(OC1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)
    O; NC1=NC(=O)N(C=C1I)[C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2; IC=1C(=NC(=O)N(C=1)
    C2OC(C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C
    =C1I)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2;
    C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)
    I)COP(=O)(O)O)O    		 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16501
    C39
    ZINC000014966186    		 2 C27 H47 N3 O5 InChI=1S/C27H47N3O5/c1-6-
    7-13-29-26(32)20(4)16-24(
    31)23(28)17-21(19(2)3)18-
    30-27(33)22-11-8-9-12-25(
    22)35-15-10-14-34-5/h8-9,
    11-12,19-21,23-24,31H,6-7
    ,10,13-18,28H2,1-5H3,(H,2
    9,32)(H,30,33)/t20-,21-,2
    3+,24+/m1/s1;
    JYPXLSXKONMTFW-HTDNTCHWSA-N    		 O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c
    1ccccc1OCCCOC; CCCCNC(=O)C(C)CC(C(CC(CNC
    (=O)c1ccccc1OCCCOC)C(C)C)N)O; CCCCNC(=O)
    [C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1cc
    ccc1OCCCOC)C(C)C)N)O; CCCCNC(=O)[C@H](C)
    C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1
    OCCCOC)C(C)C; CCCCNC(=O)[CH](C)C[CH](O)[
    CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C    		 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
    16502
    C3A
    ZINC000038450876    		 8 C31 H35 N5 O5 InChI=1S/C31H35N5O5/c1-2-
    15-40-31(39)34-26(12-9-21
    -13-14-32-19-21)28(37)29-
    35-27(41-36-29)16-20-7-10
    -22(11-8-20)30(38)33-25-1
    7-23-5-3-4-6-24(23)18-25/
    h2-8,10-11,21,25-26,32H,1
    ,9,12-19H2,(H,33,38)(H,34
    ,39)/t21-,26-/m1/s1;
    YCRRSNQAJBEKFO-QFQXNSOFSA-N    		 C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(
    Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2; C=CCO
    C(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(c
    c3)C(=O)NC4Cc5ccccc5C4; O=C(c1nc(on1)Cc4
    ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C
    =C)CCC5CCNC5; C=CCOC(=O)N[C@H](CC[C@@H]1
    CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4C
    c5ccccc5C4; C=CCOC(=O)N[C@H](CC[C@@H]1CC
    NC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccc
    cc5C4)n2    		 ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE
    16503
    C3B
    CHEMBL1096136
    ZINC000039040548    		 1 C10 H15 N3 O6 InChI=1S/C10H15N3O6/c11-5
    -1-2-13(10(18)12-5)9-8(17
    )7(16)6(15)4(3-14)19-9/h1
    -2,4,6-9,14-17H,3H2,(H2,1
    1,12,18)/t4-,6-,7+,8-,9-/
    m1/s1;
    YYUQXKHCNLFJNF-DDIGBBAMSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]2O; O=C1N=C(N)C=CN1C2OC(
    C(O)C(O)C2O)CO; C1=CN(C(=O)N=C1N)C2C(C(C
    (C(O2)CO)O)O)O; C1=CN(C(=O)N=C1N)[C@H]2[
    C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O; NC
    1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]
    (O)[CH]2O    		 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one;
    1-D-glucopyranosyl-cytosine;
    4-amino-1-beta-D-glucosylpyrimidin-2(1H)-one;
    4-amino-1-D-glucosylpyrimidin-2(1H)-one;
    4-amino-1-glucosylpyrimidin-2(1H)-one
    16504
    C3D
    CHEMBL328190
    DB06202
    ZINC000003918428    		 7 C28 H31 N O2 InChI=1S/C28H31NO2/c30-24
    -11-15-27-23(20-24)10-14-
    26(21-6-2-1-3-7-21)28(27)
    22-8-12-25(13-9-22)31-19-
    18-29-16-4-5-17-29/h1-3,6
    -9,11-13,15,20,26,28,30H,
    4-5,10,14,16-19H2/t26-,28
    +/m1/s1;
    GXESHMAMLJKROZ-IAPPQJPRSA-N    		 Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc
    (OCCN5CCCC5)cc4; c1ccc(cc1)C2CCc3cc(ccc3
    C2c4ccc(cc4)OCCN5CCCC5)O; c1ccc(cc1)[C@H
    ]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5)
    O; O(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3
    )CCN5CCCC5; Oc1ccc2[CH]([CH](CCc2c1)c3cc
    ccc3)c4ccc(OCCN5CCCC5)cc4    		 (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL;
    Lasofoxifene
    16505
    C3E
    CHEMBL4110750    		 3 C24 H22 Cl N3 O4 InChI=1S/C24H22ClN3O4/c25
    -18-13-16-7-8-21(18)32-12
    -4-3-11-31-20-6-2-1-5-17(
    20)22(29)27-19(14-16)23(3
    0)28-24(15-26)9-10-24/h1-
    8,13,19H,9-12,14H2,(H,27,
    29)(H,28,30)/b4-3+/t19-/m
    0/s1;
    DAGMBGOOMHAGIF-RTLBZRNLSA-N    		 c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)O
    C/C=C/CO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C@H
    ](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(
    CC4)C#N; c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)
    Cl)OCC=CCO2)C(=O)NC4(CC4)C#N; Clc1cc2C[C
    H](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(C
    C4)C#N    		 (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
    16506
    C3F
    ZINC000095921115    		 1 C16 H17 N5 O4 InChI=1S/C16H17N5O4/c1-8-
    6-10-11(7-9(8)2)21(5-3-4-
    17-16(24)25)13-12(18-10)1
    4(22)20-15(23)19-13/h6-7,
    17H,3-5H2,1-2H3,(H,24,25)
    (H,20,22,23);
    SDVCPFDZIJESAH-UHFFFAOYSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCCNC(O)=O)c2
    cc1C; O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1c
    c(c(cc12)C)C; Cc1cc2c(cc1C)N(C3=NC(=O)NC
    (=O)C3=N2)CCCNC(=O)O    		 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid
    16507
    C3G
    CHEMBL495244
    ZINC000004027679    		 8 C12 H13 N O9 InChI=1S/C12H13NO9/c14-7-
    8(15)10(11(17)18)22-12(9(
    7)16)21-6-3-1-5(2-4-6)13(
    19)20/h1-4,7-10,12,14-16H
    ,(H,17,18)/t7-,8-,9+,10-,
    12+/m0/s1;
    QSUILVWOWLUOEU-GOVZDWNOSA-N    		 c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O
    )O)O)O)O; O[C@@H]1[C@@H](O)[C@@H](O[C@@H
    ]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
    ; c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)C(=O)O)O)O)O; O[CH]1
    [CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(c
    c2)[N+]([O-])=O; C(=O)(O)C1C(C(C(C(O1)Oc
    2ccc([N+](=O)[O-])cc2)O)O)O    		 4-nitrophenyl beta-D-glucopyranosiduronic acid;
    4-nitrophenyl beta-D-glucosiduronic acid;
    4-nitrophenyl D-glucosiduronic acid;
    4-nitrophenyl glucosiduronic acid
    16508
    C3H    		 1 C12 H24 N2 O4 S InChI=1S/C12H24N2O4S/c1-3
    -4-12(2,5-6-15)19-8-9(13)
    11(18)14-7-10(16)17/h9,15
    H,3-8,13H2,1-2H3,(H,14,18
    )(H,16,17)/t9-,12-/m0/s1;
    FIKNGFBNGIHRJV-CABZTGNLSA-N    		 CCCC(C)(CCO)SCC(C(=O)NCC(=O)O)N; CCC[C@@
    ](C)(CCO)SC[C@H](N)C(=O)NCC(O)=O; CCC[C@
    @](C)(CCO)SC[C@@H](C(=O)NCC(=O)O)N; CCC[
    C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O    		 2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
    16509
    C3I
    CHEMBL1700017
    ZINC000006875418    		 1 C22 H26 N2 O3 InChI=1S/C22H26N2O3/c1-24
    (16-20(25)23-18-10-12-19(
    27-2)13-11-18)21(26)22(14
    -6-7-15-22)17-8-4-3-5-9-1
    7/h3-5,8-13H,6-7,14-16H2,
    1-2H3,(H,23,25);
    DKCHMKRLQSFONS-UHFFFAOYSA-N    		 COc1ccc(NC(=O)CN(C)C(=O)C2(CCCC2)c3ccccc
    3)cc1; O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CC
    CC1)c1ccccc1; CN(CC(=O)Nc1ccc(cc1)OC)C(=
    O)C2(CCCC2)c3ccccc3    		 N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
    16510
    C3J
    CHEMBL4065346    		 2 C24 H23 F2 N5 O InChI=1S/C24H23F2N5O/c1-2
    7-24(32)20-12-28-21-6-5-1
    6(9-18(20)21)31-7-3-4-14-
    8-17(15-11-29-30(2)13-15)
    19(23(25)26)10-22(14)31/h
    5-6,8-13,23,28H,3-4,7H2,1
    -2H3,(H,27,32);
    PQVUDEGEQFDCRY-UHFFFAOYSA-N    		 CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn
    (C)c5)c(cc34)C(F)F; CNC(=O)c1c[nH]c2c1cc
    (cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F;
    c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(
    F)F)c(c3cnn(c3)C)c4    		 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
    16511
    C3K    		 4 C25 H35 N5 O4 InChI=1S/C25H35N5O4/c1-4-
    21(31)27-15-18-10-11-19-1
    2-13-20(24(33)28-14-17-8-
    6-5-7-9-17)30(19)25(34)22
    (18)29-23(32)16(2)26-3/h5
    -9,12-13,16,18-20,22,26H,
    4,10-11,14-15H2,1-3H3,(H,
    27,31)(H,28,33)(H,29,32)/
    t16-,18+,19-,20-,22-/m0/s
    1;
    JUEBKGOOCOQQTH-ZFVOUSBOSA-N    		 CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]
    1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3; CCC(=O
    )NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1N
    C(=O)[C@H](C)NC)C(=O)NCc3ccccc3; CCC(=O)
    NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O)
    NCc3ccccc3    		 (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide
    16512
    C3L    		 4 C18 H26 O6 InChI=1S/C18H26O6/c1-12(1
    9)6-5-9-14(20)8-4-2-3-7-1
    3-10-15(21)11-16(22)17(13
    )18(23)24/h3,7,10-12,14,1
    9-22H,2,4-6,8-9H2,1H3,(H,
    23,24)/b7-3+/t12-,14+/m0/
    s1;
    RSYOKTAWJDYBRR-QDKLYSGJSA-N    		 C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(
    O)=O; C[C@@H](CCC[C@@H](CCC/C=C/c1cc(cc(
    c1C(=O)O)O)O)O)O; C[C@H](O)CCC[C@H](O)CC
    C/C=C/c1cc(O)cc(O)c1C(O)=O; CC(CCCC(CCCC
    =Cc1cc(cc(c1C(=O)O)O)O)O)O    		 2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
    16513
    C3M
    CHEMBL204086
    DB07522
    ZINC000013681950    		 1 C20 H22 N2 O3 S InChI=1S/C20H22N2O3S/c21-
    19(12-15-6-2-1-3-7-15)20(
    23)14-22-26(24,25)18-11-1
    0-16-8-4-5-9-17(16)13-18/
    h1-11,13,19-20,22-23H,12,
    14,21H2/t19-,20+/m0/s1;
    QSSWSEQPKCCATQ-VQTJNVASSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c
    2ccc3ccccc3c2; c1ccc(cc1)CC(C(CNS(=O)(=O
    )c2ccc3ccccc3c2)O)N; c1ccc(cc1)C[C@@H]([
    C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N; N[C
    H](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3c
    cccc3c2; O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(
    N)Cc3ccccc3    		 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE;
    INHIBITOR OF THROMBIN
    16514
    C3O
    ZINC000034150376    		 1 C30 H50 O4 InChI=1S/C30H50O4/c1-7-18
    -34-28-26(31)19-23(21(3)2
    7(28)32)13-12-22-11-9-17-
    30(6)24(14-15-25(22)30)20
    (2)10-8-16-29(4,5)33/h12-
    13,20,24-28,31-33H,3,7-11
    ,14-19H2,1-2,4-6H3/b22-12
    +,23-13-/t20-,24-,25+,26-
    ,27-,28+,30-/m1/s1;
    DSWDAXGEZVIPHP-BRDKTQIRSA-N    		 CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](
    CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O;
    CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(
    C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)
    C(=C)[C@H]1O; CCCO[C@H]1[C@@H](C/C(=C/C=
    C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC
    (C)(C)O)C)/C(=C)[C@H]1O)O; O(CCC)C3C(O)C
    (\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CC
    C12)CC3O)=C; CCCOC1C(CC(=CC=C2CCCC3(C2CC
    C3C(C)CCCC(C)(C)O)C)C(=C)C1O)O    		 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)
    16515
    C3P
    CHEMBL258728
    DB01961
    ZINC000004096919    		 9 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-6(14)
    7(4(3-13)19-8)20-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    UOOOPKANIPLQPU-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)
    O)O; O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2
    O)CO; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)CO)OP(=O)(O)O)O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO)[CH](O[P](O)(O)=O)[C
    H]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)
    [C@@H](O[P](O)(O)=O)[C@H]2O    		 CYTIDINE-3'-MONOPHOSPHATE
    16516
    C3Q    		 0 C33 H49 N3 O3 S InChI=1S/C33H49N3O3S/c1-3
    6(2)30-13-9-12-29-28(30)1
    1-10-14-31(29)40(38,39)35
    -18-8-6-4-3-5-7-17-34-32(
    37)15-16-33-22-25-19-26(2
    3-33)21-27(20-25)24-33/h9
    -14,25-27,35H,3-8,15-24H2
    ,1-2H3,(H,34,37)/t25-,26+
    ,27-,33+;
    WYIWVDLFMCQXIE-ITPBCFKRSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCN
    C(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3
    )C4; O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCC
    CCCCNC(=O)CCC35CC4CC(CC(C3)C4)C5; CN(C)c
    1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CCC
    34CC5CC(C3)CC(C5)C4    		 N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
    16517
    C3R
    CHEMBL4571710
    ZINC000169654922    		 4 C25 H40 O8 InChI=1S/C25H40O8/c1-14-8
    -7-9-15(2)24(33-25(31)23(
    30)19(26)11-10-14)17(4)12
    -16(3)22(29)18(5)20(32-6)
    13-21(27)28/h10-12,14-16,
    18-20,23-24,26,30H,7-9,13
    H2,1-6H3,(H,27,28)/b11-10
    +,17-12+/t14-,15+,16-,18-
    ,19-,20-,23-,24+/m1/s1;
    WCKOGWVWLFJJJX-ZCXGUVEESA-N    		 CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C
    =C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[
    C@H](C)CCC[C@@H]1C; CC1CCCC(C(OC(=O)C(C(
    C=C1)O)O)C(=CC(C)C(=O)C(C)C(CC(=O)O)OC)C
    )C; CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=
    C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)C
    CC[CH]1C; C[C@@H]\1CCC[C@@H]([C@H](OC(=O
    )[C@@H]([C@@H](/C=C1)O)O)/C(=C/[C@@H](C)
    C(=O)[C@H](C)[C@@H](CC(=O)O)OC)/C)C    		 Carolacton
    16518
    C3S
    CHEMBL1231592
    DB01990
    ZINC000012494196    		 15 C27 H46 O4 S InChI=1S/C27H46O4S/c1-18(
    2)7-6-8-19(3)23-11-12-24-
    22-10-9-20-17-21(31-32(28
    ,29)30)13-15-26(20,4)25(2
    2)14-16-27(23,24)5/h9,18-
    19,21-25H,6-8,10-17H2,1-5
    H3,(H,28,29,30)/t19-,21+,
    22+,23-,24+,25+,26+,27-/m
    1/s1;
    BHYOQNUELFTYRT-DPAQBDIFSA-N    		 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[C
    H](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O;
    O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC
    (C)C)CC1)(C)CCC23)C4)C; CC(C)CCC[C@@H](C
    )[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]
    4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O; CC(C)
    CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(
    =O)(=O)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[
    C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C
    C[C@@H](C4)OS(=O)(=O)O)C)C    		 CHOLEST-5-EN-3-YL HYDROGEN SULFATE;
    CHOLESTEROL-SULFATE
    16519
    C3T    		 13 C27 H42 N4 O4 InChI=1S/C27H42N4O4/c1-6-
    21(28-5)24(33)30-23-18(16
    -32)9-12-20-13-14-22(31(2
    0)26(23)35)25(34)29-15-17
    -7-10-19(11-8-17)27(2,3)4
    /h7-8,10-11,18,20-23,28,3
    2H,6,9,12-16H2,1-5H3,(H,2
    9,34)(H,30,33)/t18-,20+,2
    1+,22+,23+/m1/s1;
    NJWOUDIHXORURQ-PMAMDCHESA-N    		 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NCc3cc
    c(cc3)C(C)(C)C)CO)NC; CC[C@H](NC)C(=O)N[
    C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(
    =O)NCc3ccc(cc3)C(C)(C)C; CC[CH](NC)C(=O)
    N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)
    NCc3ccc(cc3)C(C)(C)C; CC[C@@H](C(=O)N[C@
    H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc
    3ccc(cc3)C(C)(C)C)CO)NC
    16520
    C3U
    CHEMBL1797265
    ZINC000001648221    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-4-2-
    3-5-7(6)8/h2-5H,1H3;
    IBSQPLPBRSHTTG-UHFFFAOYSA-N    		 Cc1ccccc1Cl 1-chloranyl-2-methyl-benzene;
    1-Chloro-2-methylbenzene
    16521
    C3V
    CHEMBL4081585    		 1 C22 H20 F2 N4 O S InChI=1S/C22H20F2N4OS/c1-
    26-12-14(11-25-26)16-8-13
    -4-3-7-28(18(13)10-17(16)
    21(23)24)15-5-6-20-19(9-1
    5)27(2)22(29)30-20/h5-6,8
    -12,21H,3-4,7H2,1-2H3;
    WJHMCLBLUFFBIF-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c
    (c4)N(C(=O)S5)C; Cn1cc(cn1)c2cc3CCCN(c4c
    cc5SC(=O)N(C)c5c4)c3cc2C(F)F; c1(cn(C)nc
    1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C
    )=O    		 5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
    16522
    C3W    		 4 C12 H12 F N O4 InChI=1S/C12H12FNO4/c1-14
    (11(16)6-10(15)12(17)18)7
    -8-2-4-9(13)5-3-8/h2-5H,6
    -7H2,1H3,(H,17,18);
    NPHNLROPKUDMST-UHFFFAOYSA-N    		 CN(Cc1ccc(cc1)F)C(=O)CC(=O)C(=O)O; CN(Cc
    1ccc(F)cc1)C(=O)CC(=O)C(O)=O    		 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
    16523
    C3X
    ZINC000033821240    		 1 C8 H14 O6 InChI=1S/C8H14O6/c9-5-3-1
    4-8(7(11)6(5)10)13-2-4-1-
    12-4/h4-11H,1-3H2/t4-,5-,
    6+,7-,8-/m1/s1;
    JKWGJZWJCPSTJC-JAJWTYFOSA-N    		 C1C(O1)COC2C(C(C(CO2)O)O)O; O(CC1OC1)C2O
    CC(O)C(O)C2O; C1[C@@H](O1)CO[C@H]2[C@@H]
    ([C@H]([C@@H](CO2)O)O)O; O[CH]1CO[CH](OC
    [CH]2CO2)[CH](O)[CH]1O; O[C@@H]1CO[C@@H]
    (OC[C@H]2CO2)[C@H](O)[C@H]1O    		 (2R)-oxiran-2-ylmethyl beta-D-xylopyranoside;
    2,3-EPOXYPROPYL-BETA-D-XYLOSIDE;
    (2R)-oxiran-2-ylmethyl beta-D-xyloside;
    (2R)-oxiran-2-ylmethyl D-xyloside;
    (2R)-oxiran-2-ylmethyl xyloside
    16524
    C3Y
    ZINC000064426402    		 0 C5 H12 N2 O4 S InChI=1S/C5H12N2O4S/c1-5(
    10,7-11)12-2-3(6)4(8)9/h3
    ,7,10-11H,2,6H2,1H3,(H,8,
    9)/t3-,5-/m0/s1;
    XIYHYGCLIYYYPL-UCORVYFPSA-N    		 CC(NO)(O)SCC(C(=O)O)N; C[C@](NO)(O)SC[C@
    @H](C(=O)O)N; C[C@@](O)(NO)SC[C@H](N)C(O
    )=O; C[C](O)(NO)SC[CH](N)C(O)=O; O=C(O)C
    (N)CSC(O)(NO)C    		 S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
    16525
    C3Z
    CHEMBL3916268    		 1 C23 H18 N4 O InChI=1S/C23H18N4O/c28-23
    -15-21-18(20(25-26-21)13-
    16-7-3-1-4-8-16)14-19(23)
    22-11-12-24-27(22)17-9-5-
    2-6-10-17/h1-12,14-15,28H
    ,13H2,(H,25,26);
    XBGRZWVCOXMUCW-UHFFFAOYSA-N    		 Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccc
    cc5; c1ccc(cc1)Cc2c3cc(c(cc3n[nH]2)O)c4c
    cnn4c5ccccc5    		 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
    16526
    C40
    ZINC000014966182    		 1 C25 H43 N3 O5 InChI=1S/C25H43N3O5/c1-5-
    6-12-27-24(30)19(3)16-22(
    29)21(26)15-18(2)17-28-25
    (31)20-10-7-8-11-23(20)33
    -14-9-13-32-4/h7-8,10-11,
    18-19,21-22,29H,5-6,9,12-
    17,26H2,1-4H3,(H,27,30)(H
    ,28,31)/t18-,19-,21+,22+/
    m1/s1;
    HCEVFKSMFFEYMG-WKDRNLAYSA-N    		 CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)
    CNC(=O)c1ccccc1OCCCOC; O=C(NCCCC)C(C)CC(
    O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC; CCCCNC
    (=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)
    N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N
    )C[C@@H](C)CNC(=O)c1ccccc1OCCCOC; CCCCNC
    (=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(
    =O)c1ccccc1OCCCOC)N)O    		 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
    16527
    C41
    CHEMBL1639
    DB09026
    ZINC000004393164    		 2 C30 H53 N3 O6 InChI=1S/C30H53N3O6/c1-19
    (2)22(14-21-10-11-26(38-8
    )27(15-21)39-13-9-12-37-7
    )16-24(31)25(34)17-23(20(
    3)4)28(35)33-18-30(5,6)29
    (32)36/h10-11,15,19-20,22
    -25,34H,9,12-14,16-18,31H
    2,1-8H3,(H2,32,36)(H,33,3
    5)/t22-,23-,24-,25-/m0/s1;
    UXOWGYHJODZGMF-QORCZRPOSA-N    		 CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H
    ]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O
    )N)O)N; O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O
    )C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CC(
    C)C(Cc1ccc(c(c1)OCCCOC)OC)CC(C(CC(C(C)C)
    C(=O)NCC(C)(C)C(=O)N)O)N; COCCCOc1cc(C[C
    H](C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C
    )(C)C(N)=O)C(C)C)ccc1OC; COCCCOc1cc(C[C@
    @H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O
    )NCC(C)(C)C(N)=O)C(C)C)ccc1OC    		 ALISKIREN
    16528
    C42
    ZINC000058638384    		 0 C9 H15 N4 O6 P InChI=1S/C9H15N4O6P/c10-5
    -3-8(13-2-1-7(11)12-9(13)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-6,8H,3-4,10H2,(H
    2,11,12,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    DLMWQJIDSZFHEV-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)N;
    C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO
    P(=O)(O)O)N; N[CH]1C[CH](O[CH]1CO[P](O)(
    O)=O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=CN1C2O
    C(C(N)C2)COP(=O)(O)O; N[C@H]1C[C@@H](O[C
    @@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)N    		 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16529
    C43
    ZINC000058631890    		 0 C12 H20 N3 O9 P InChI=1S/C12H20N3O9P/c1-2
    1-4-5-22-10-9(16)7(6-23-2
    5(18,19)20)24-11(10)15-3-
    2-8(13)14-12(15)17/h2-3,7
    ,9-11,16H,4-6H2,1H3,(H2,1
    3,14,17)(H2,18,19,20)/t7-
    ,9-,10-,11-/m1/s1;
    XQYCHAUACFLMBW-QCNRFFRDSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1N2C=CC(=NC2=O)N; COCCOC1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; COCCO[CH]1
    [CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=
    NC2=O)N; COCCO[C@@H]1[C@@H]([C@H](O[C@H]
    1N2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=P(O)(O
    )OCC2OC(N1C(=O)N=C(N)C=C1)C(OCCOC)C2O    		 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
    16530
    C44
    ZINC000016052610    		 2 C33 H42 N4 O4 S InChI=1S/C33H42N4O4S/c1-2
    -34-27-20-26(21-28(22-27)
    37-17-8-9-18-42(37,40)41)
    33(39)36-31(19-24-11-4-3-
    5-12-24)32(38)23-35-30-16
    -10-14-25-13-6-7-15-29(25
    )30/h3-7,11-13,15,20-22,3
    0-32,34-35,38H,2,8-10,14,
    16-19,23H2,1H3,(H,36,39)/
    t30-,31-,32+/m0/s1;
    OAOKRIOFVOASEG-OWHBQTKESA-N    		 CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3
    ccccc3)C(CNC4CCCc5c4cccc5)O; O=S5(=O)N(c
    4cc(C(=O)NC(Cc1ccccc1)C(O)CNC3c2ccccc2CC
    C3)cc(NCC)c4)CCCC5; CCNc1cc(cc(c1)[N@@]2
    CCCCS2(=O)=O)C(=O)N[C@@H](Cc3ccccc3)[C@@
    H](CN[C@H]4CCCc5c4cccc5)O; CCNc1cc(cc(c1
    )C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH]3CCCc
    4ccccc34)N5CCCC[S]5(=O)=O; CCNc1cc(cc(c1
    )C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]3
    CCCc4ccccc34)N5CCCC[S]5(=O)=O    		 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
    16531
    C45    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    9-12-8-2-3-13(10(15)11-8)
    9-4-6(14)7(21-9)5-20-22(1
    6,17)18/h2-3,6-7,9,14H,4-
    5H2,1H3,(H,11,12,15)(H2,1
    6,17,18)/t6-,7+,9+/m0/s1;
    GCOHQLVAXYZLMM-LKEWCRSYSA-N    		 CONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O
    )O; CONC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH]
    (CO[P](O)(O)=O)O2; CONC1=NC(=O)N(C=C1)[C
    @H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2; CO
    NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)
    COP(=O)(O)O)O; O=C1N=C(NOC)C=CN1C2OC(C(O
    )C2)COP(=O)(O)O    		 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16532
    C46
    ZINC000058638385    		 0 C11 H16 N3 O8 P InChI=1S/C11H16N3O8P/c15-
    7-3-9(22-8(7)5-21-23(17,1
    8)19)14-4-6-1-2-20-13-10(
    6)12-11(14)16/h4,7-9,15H,
    1-3,5H2,(H,12,13,16)(H2,1
    7,18,19)/t7-,8+,9+/m0/s1;
    XJTHSWZLLXTCDX-DJLDLDEBSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C3CCONC3=NC2=O; O=P(O)(O)OCC3OC(N1C=C2C
    (=NC1=O)NOCC2)CC3O; C1CONC2=NC(=O)N(C=C2
    1)C3CC(C(O3)COP(=O)(O)O)O; O[CH]1C[CH](O
    [CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O; C
    1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H]
    (O3)COP(=O)(O)O)O    		 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE
    16533
    C47
    CHEMBL1231601
    ZINC000003824774    		 2 C27 H43 N3 O5 InChI=1S/C27H43N3O5/c1-6-
    7-12-29-25(33)18(2)13-23(
    31)21(28)15-27(3,4)16-24(
    32)30-17-20(26(34)35-5)14
    -19-10-8-9-11-22(19)30/h8
    -11,18,20-21,23,31H,6-7,1
    2-17,28H2,1-5H3,(H,29,33)
    /t18-,20-,21+,23+/m1/s1;
    VROPGBJWKDHPPG-WQJYWUQFSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C
    )(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC;
    CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)
    CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O;
    CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)
    CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC; CCCCNC
    (=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1ccc
    c2)C(=O)OC)N)O; O=C(NCCCC)C(C)CC(O)C(N)C
    C(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2    		 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE
    16534
    C48
    DB02140
    ZINC000003872096    		 1 C22 H26 N4 O4 InChI=1S/C22H26N4O4/c1-26
    (2)22(30)18(14-16-8-4-3-5
    -9-16)25-21(29)19(27)15-2
    0(28)24-13-11-17-10-6-7-1
    2-23-17/h3-10,12,18H,11,1
    3-15H2,1-2H3,(H,24,28)(H,
    25,29)/t18-/m0/s1;
    ZPFPZRVOBBMZMP-SFHVURJKSA-N    		 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(
    =O)NCCc2ccccn2; CN(C)C(=O)C(Cc1ccccc1)NC
    (=O)C(=O)CC(=O)NCCc2ccccn2; CN(C)C(=O)[C
    H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn
    2; O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncc
    cc1)Cc2ccccc2    		 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
    16535
    C49
    ZINC000098208719    		 0 C10 H15 F N3 O7 P S InChI=1S/C10H15FN3O7PS/c1
    -10(11)7(12)13-9(16)14(8(
    10)23)6-2-4(15)5(21-6)3-2
    0-22(17,18)19/h4-6,15H,2-
    3H2,1H3,(H2,12,13,16)(H2,
    17,18,19)/t4-,5+,6+,10+/m
    0/s1;
    YTBJQSMBUHMWBV-AVAJSQPUSA-N    		 [H]N=C1C(C(=S)N(C(=O)N1)C2CC(C(O2)COP(=O
    )(O)O)O)(C)F; C[C]1(F)C(=N)NC(=O)N([CH]2
    C[CH](O)[CH](CO[P](O)(O)=O)O2)C1=S; C[C@
    @]1(F)C(=N)NC(=O)N([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2)C1=S; [H]/N=C/1\[C@@](
    C(=S)N(C(=O)N1)C2C[C@@H]([C@H](O2)COP(=O
    )(O)O)O)(C)F; O=C1N(C(=S)C(F)(C(=[N@H])N
    1)C)C2OC(C(O)C2)COP(=O)(O)O    		 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    16536
    C4A
    CHEMBL214368
    ZINC000014955383    		 4 C28 H33 N5 O5 InChI=1S/C28H33N5O5/c1-2-
    37-28(36)31-23(9-5-6-14-2
    9)25(34)26-32-24(38-33-26
    )15-18-10-12-19(13-11-18)
    27(35)30-22-16-20-7-3-4-8
    -21(20)17-22/h3-4,7-8,10-
    13,22-23H,2,5-6,9,14-17,2
    9H2,1H3,(H,30,35)(H,31,36
    )/t23-/m0/s1;
    PWHBUXLKTXHYAP-QHCPKHFHSA-N    		 CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2c
    cc(cc2)C(=O)NC3Cc4ccccc4C3; O=C(c1nc(on1
    )Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)
    OCC)CCCCN; CCOC(=O)NC(CCCCN)C(=O)c1nc(on
    1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3; CCOC(=
    O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(
    =O)NC3Cc4ccccc4C3)n1; CCOC(=O)N[CH](CCCC
    N)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc
    4C3)n1    		 ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE
    16537
    C4B
    ZINC000039040549    		 2 C9 H13 N3 O8 InChI=1S/C9H13N3O8/c13-1-
    2-3(14)4(15)5(16)6(20-2)1
    2-8(18)10-7(17)11-9(12)19
    /h2-6,13-16H,1H2,(H2,10,1
    1,17,18,19)/t2-,3-,4+,5-,
    6-/m1/s1;
    AWNGSFAGXKOIML-VFUOTHLCSA-N    		 O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO;
    C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O
    1)N2C(=O)NC(=O)NC2=O)O)O)O)O; OC[CH]1O[C
    H]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2
    =O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@
    H]1O)N2C(=O)NC(=O)NC2=O    		 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione;
    1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
    1-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
    1-glucosyl-1,3,5-triazinane-2,4,6-trione
    16538
    C4C
    CHEMBL1194287
    DB08800
    ZINC000020148995    		 0 C16 H20 Cl N3 InChI=1S/C16H20ClN3/c1-19
    (2)11-12-20(16-5-3-4-10-1
    8-16)13-14-6-8-15(17)9-7-
    14/h3-10H,11-13H2,1-2H3;
    ICKFFNBDFNZJSX-UHFFFAOYSA-N    		 CN(C)CC[N@@](Cc1ccc(cc1)Cl)c2ccccn2; Clc
    1ccc(cc1)CN(c2ncccc2)CCN(C)C; CN(C)CCN(C
    c1ccc(cc1)Cl)c2ccccn2; CN(C)CCN(Cc1ccc(C
    l)cc1)c2ccccn2    		 N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine
    16539
    C4D    		 0 C30 H42 InChI=1S/C30H42/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h9
    -11,13-19,21-24H,12,20H2,
    1-8H3/b10-9+,19-11+,21-13
    +,22-14+,27-17+,28-18+,29
    -23+,30-24+;
    FPSYVUBUILNSRF-MQMKOTMBSA-N    		 CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC
    =C(C)C)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=CC=
    CC=C(C)C=CC=C(C)C=CC=C(C)C; CC(=CCC/C(=C
    /C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=
    C(C)C)/C)/C)C; C(=[C@H]CC/C(C)=C/C=CC(\C
    )=C\C=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(
    C)[C@H]=[C@H][C@H]=C(C)C)(C)C; CC(C)=CCC
    \C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)
    \C=C\C=C(C)C    		 4,4'-Diaponeurosporene;
    (4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
    16540
    C4E
    CHEMBL1231605
    DB07524
    ZINC000024971313    		 4 C13 H11 N3 InChI=1S/C13H11N3/c1-2-5-
    10(6-3-1)16-12-9-15-13-11
    (12)7-4-8-14-13/h1-9,16H,
    (H,14,15);
    CQFGXDQUQWRXLE-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2c[nH]c3c2cccn3; [nH]1cc(Nc2
    ccccc2)c3cccnc13; n1cccc2c1ncc2Nc3ccccc3    		 N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
    16541
    C4F
    CHEMBL1231606
    DB07525
    ZINC000024971421    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c1-18-
    13-5-2-4-11(9-13)8-12-10-
    17-15-14(12)6-3-7-16-15/h
    2-7,9-10H,8H2,1H3,(H,16,1
    7);
    GHQCCHWTDLTMJT-UHFFFAOYSA-N    		 n1cccc2c1ncc2Cc3cccc(OC)c3; COc1cccc(Cc2
    c[nH]c3ncccc23)c1; COc1cccc(c1)Cc2c[nH]c
    3c2cccn3    		 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
    16542
    C4G    		 0 C9 H21 N5 O2 InChI=1S/C9H21N5O2/c10-4-
    2-6-14-9(12)13-5-1-3-7(11
    )8(15)16/h7H,1-6,10-11H2,
    (H,15,16)(H3,12,13,14)/t7
    -/m0/s1;
    SXJFFTCQBXWXAY-ZETCQYMHSA-N    		 NC(C(O)=O)CCCN\C(=N)NCCCN; [H]/N=C(/NCCC
    [C@@H](C(=O)O)N)\NCCCN; NCCCNC(=N)NCCC[C
    H](N)C(O)=O; C(CC(C(=O)O)N)CNC(=N)NCCCN;
    NCCCNC(=N)NCCC[C@H](N)C(O)=O    		 N~5~-[N-(3-aminopropyl)carbamimidoyl]-L-ornithine
    16543
    C4H
    DB07526
    ZINC000053683079    		 4 C19 H27 N3 O3 S2 InChI=1S/C19H27N3O3S2/c1-
    22(2)17-9-5-8-16-15(17)7-
    6-10-18(16)27(24,25)21-13
    -4-3-12-20-19(23)11-14-26
    /h5-10,21,26H,3-4,11-14H2
    ,1-2H3,(H,20,23);
    XPCVYJATJSZGJU-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O
    )CCS; O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N
    (C)C)CCS; CN(C)c1cccc2c1cccc2S(=O)(=O)NC
    CCCNC(=O)CCS    		 N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE;
    N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE
    16544
    C4I    		 1 C40 H43 N5 O2 InChI=1S/C40H43N5O2/c46-3
    9(42-24-9-23-41-38-33-14-
    3-5-16-36(33)43-37-17-6-4
    -15-34(37)38)31-12-8-25-4
    5(27-31)26-28-19-21-30(22
    -20-28)40(47)44-35-18-7-1
    1-29-10-1-2-13-32(29)35/h
    1-3,5,7,10-11,13-14,16,18
    -22,31H,4,6,8-9,12,15,17,
    23-27H2,(H,41,43)(H,42,46
    )(H,44,47)/t31-/m0/s1;
    YUEGXFMZPDSPEB-HKBQPEDESA-N    		 O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(
    C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67; c1cc
    c2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C
    (=O)NCCCNc5c6ccccc6nc7c5CCCC7; O=C(NCCCN
    c1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5cc
    c(cc5)C(=O)Nc6cccc7ccccc67; c1ccc2c(c1)c
    ccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O
    )NCCCNc5c6ccccc6nc7c5CCCC7    		 (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
    16545
    C4J    		 0 C14 H22 N3 O11 P InChI=1S/C14H22N3O11P/c1-
    16-4-6(12(20)17(14(16)23)
    3-2-7(15)13(21)22)11-10(1
    9)9(18)8(28-11)5-27-29(24
    ,25)26/h4,7-11,18-19H,2-3
    ,5,15H2,1H3,(H,21,22)(H2,
    24,25,26)/t7-,8-,9+,10+,1
    1-/m0/s1;
    BVRIEBGMUPJSJF-DAWVFNFOSA-N    		 CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1C=
    C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)CO
    P(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C@
    H](N)C(O)=O)C1=O; C=1N(C(=O)N(CCC(N)C(O)
    =O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C;
    CN1C=C(C(=O)N(C1=O)CC[C@@H](C(=O)O)N)[C
    @H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)O)
    O)O    		 (5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
    16546
    C4K
    CHEMBL3966607    		 1 C24 H21 N3 O4 InChI=1S/C24H21N3O4/c1-14
    -4-3-5-15(8-14)9-19-17-11
    -18(21(28)12-20(17)26-25-
    19)24(29)27(2)16-6-7-22-2
    3(10-16)31-13-30-22/h3-8,
    10-12,28H,9,13H2,1-2H3,(H
    ,25,26);
    YXZVBNOPBJFEOP-UHFFFAOYSA-N    		 CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)
    c4ccc5OCOc5c4; Cc1cccc(c1)Cc2c3cc(c(cc3[
    nH]n2)O)C(=O)N(C)c4ccc5c(c4)OCO5    		 ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
    16547
    C4L    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-2-3-
    7(11)9-6(4-5-10)8(12)13/h
    6,10H,2-5H2,1H3,(H,9,11)(
    H,12,13)/t6-/m0/s1;
    FWULQXYJOANGSS-LURJTMIESA-N    		 CCCC(=O)NC(CCO)C(=O)O; O=C(NC(C(=O)O)CCO
    )CCC; CCCC(=O)N[C@@H](CCO)C(=O)O; CCCC(=
    O)N[CH](CCO)C(O)=O; CCCC(=O)N[C@@H](CCO)
    C(O)=O    		 N-butanoyl-L-homoserine
    16548
    C4M
    CHEMBL379692
    DB07527
    ZINC000013681953    		 1 C20 H28 N2 O4 S InChI=1S/C20H28N2O4S/c1-1
    3-10-19(26-4)14(2)15(3)20
    (13)27(24,25)22-12-18(23)
    17(21)11-16-8-6-5-7-9-16/
    h5-10,17-18,22-23H,11-12,
    21H2,1-4H3/t17-,18+/m0/s1;
    HORGTFOBJRCVMO-ZWKOTPCHSA-N    		 COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O
    )[C@@H](N)Cc2ccccc2; Cc1cc(c(c(c1S(=O)(=
    O)NCC(C(Cc2ccccc2)N)O)C)C)OC; Cc1cc(c(c(
    c1S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)N)O)C
    )C)OC; COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[
    CH](O)[CH](N)Cc2ccccc2; O=S(=O)(c1c(cc(O
    C)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2    		 N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE;
    INHIBITOR OF THROMBIN
    16549
    C4N
    CHEMBL3969362    		 1 C24 H22 Cl N3 O2 InChI=1S/C24H22ClN3O2/c1-
    15-4-3-5-17(10-15)11-21-1
    9-12-20(23(29)13-22(19)27
    -26-21)24(30)28(2)14-16-6
    -8-18(25)9-7-16/h3-10,12-
    13,29H,11,14H2,1-2H3,(H,2
    6,27);
    UBRJYXJWUMYXSG-UHFFFAOYSA-N    		 Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(
    C)Cc4ccc(cc4)Cl; CN(Cc1ccc(Cl)cc1)C(=O)c
    2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
    16550
    C4O
    CHEMBL1797268
    ZINC000001596323    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-2-4-
    7(8)5-3-6/h2-5H,1H3;
    NPDACUSDTOMAMK-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1; Cc1ccc(cc1)Cl 1-chloranyl-4-methyl-benzene;
    1-chloro-4-methylbenzene
    16551
    C4P
    DB03984
    ZINC000012504073    		 1 C24 H29 N3 O4 S InChI=1S/C24H29N3O4S/c28-
    16-21(18-32-17-20-9-5-2-6
    -10-20)25-23(29)22(15-19-
    7-3-1-4-8-19)26-24(30)27-
    11-13-31-14-12-27/h1-10,1
    6,21-22H,11-15,17-18H2,(H
    ,25,29)(H,26,30)/t21-,22+
    /m1/s1;
    MWTQNXVXPLTHJB-YADHBBJMSA-N    		 O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2
    )NC(=O)N3CCOCC3; O=C[C@H](CSCc1ccccc1)NC
    (=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3; O=C(
    NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3C
    COCC3; c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CS
    Cc2ccccc2)C=O)NC(=O)N3CCOCC3; c1ccc(cc1)
    CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC
    3    		 N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE;
    MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
    16552
    C4Q
    ZINC000095920901    		 0 C18 H27 N5 InChI=1S/C18H27N5/c1-2-4-
    18-17(3-1)16(5-6-22-18)15
    -23-13-11-20-9-7-19-8-10-
    21-12-14-23/h1-6,19-21H,7
    -15H2;
    ZOBKJHWKGWGMPU-UHFFFAOYSA-N    		 n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3; c1ccc
    2c(c1)c(ccn2)CN3CCNCCNCCNCC3; C1CNCCN(CC
    NCCN1)Cc2ccnc3ccccc23    		 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
    16553
    C4R    		 0 C10 H14 N O2 Rh S InChI=1S/C10H13NO2S.Rh/c1
    1-8(10(12)13)5-14-9-6-1-2
    -7(9)4-3-6;/h6-9H,1-2,5,1
    1H2,(H,12,13);/p+1/t6-,7+
    ,8-,9+;/m0./s1;
    HXNBRNQPOJLSEY-NPPHLGRCSA-O    		 C1C[C@H]2C3[C@@H]1C4=C2[Rh+]4S3C[C@@H](C
    (=O)O)N; N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3
    [Rh+]14)C(O)=O; C1CC2C3C1C4=C2[Rh+]4S3CC
    (C(=O)O)N; N[C@@H](C[SH]1C2[C@@H]3CC[C@H
    ]2C4=C3[Rh+]14)C(O)=O    		 (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium;
    (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium
    16554
    C4S
    ZINC000013517805    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(20-8)4-18-19(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    XBGBVDAACAZVPJ-SHYZEUOFSA-N    		 C1C(C(SC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O;
    O=C1N=C(N)C=CN1C2SC(C(O)C2)COP(=O)(O)O;
    NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)S2; C1[C@@H]([C@H](S[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(O)O)O; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S
    2    		 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate)
    16555
    C4T
    CHEMBL2042857
    ZINC000084706875    		 1 C23 H20 Cl N3 O2 InChI=1S/C23H20ClN3O2/c1-
    27(14-16-7-9-17(24)10-8-1
    6)23(29)19-12-18-20(11-15
    -5-3-2-4-6-15)25-26-21(18
    )13-22(19)28/h2-10,12-13,
    28H,11,14H2,1H3,(H,25,26);
    CPMQCYVAAOTGPW-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n
    [nH]c3cc2O; CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c
    (cc2O)[nH]nc3Cc4ccccc4    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
    16556
    C4U
    CHEMBL1797289
    ZINC000001648222    		 1 C7 H7 Cl InChI=1S/C7H7Cl/c1-6-3-2-
    4-7(8)5-6/h2-5H,1H3;
    OSOUNOBYRMOXQQ-UHFFFAOYSA-N    		 Cc1cccc(c1)Cl; Cc1cccc(Cl)c1 1-chloranyl-3-methyl-benzene;
    1-chloro-3-methylbenzene
    16557
    C4V
    CHEMBL4777480
    ZINC000521836543    		 4 C26 H35 N3 O3 InChI=1S/C26H35N3O3/c1-16
    (2)14-29(15-17(3)4)24-11-
    8-19(21-13-22(21)25(30)31
    )12-23(24)28-26(32)27-20-
    9-6-18(5)7-10-20/h6-12,16
    -17,21-22H,13-15H2,1-5H3,
    (H,30,31)(H2,27,28,32)/t2
    1-,22-/m1/s1;
    VZYCPKLOYXSKAB-FGZHOGPDSA-N    		 Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)CC(C
    )C)[C@H]3C[C@H]3C(=O)O; Cc1ccc(cc1)NC(=O
    )Nc2cc(ccc2N(CC(C)C)CC(C)C)C3CC3C(=O)O;
    CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O
    )C3C(C(=O)O)C3)C; CC(C)CN(CC(C)C)c1ccc(c
    c1NC(=O)Nc2ccc(C)cc2)[CH]3C[CH]3C(O)=O;
    CC(C)CN(CC(C)C)c1ccc(cc1NC(=O)Nc2ccc(C)c
    c2)[C@H]3C[C@H]3C(O)=O    		 (1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
    16558
    C4W
    ZINC000005234415    		 11 C8 H14 N4 O5 InChI=1S/C8H14N4O5/c1-3(1
    4)10-5-7(16)6(15)4(2-13)1
    7-8(5)11-12-9/h4-8,13,15-
    16H,2H2,1H3,(H,10,14)/t4-
    ,5-,6-,7-,8-/m1/s1;
    CCZCDCDASZJFGK-FMDGEEDCSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    N=[N+]=[N-]; CC(=O)NC1C(C(C(OC1N=[N+]=[N
    -])CO)O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C
    @H](O[C@H]1N=[N+]=[N-])CO)O)O; CC(=O)N[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N
    =[N+]=[N-]    		 1-azido-beta-N-acetyl-D-glucosamine
    16559
    C4X
    ZINC000033821241    		 0 C9 H16 O6 InChI=1S/C9H16O6/c10-6-4-
    15-9(8(12)7(6)11)13-2-1-5
    -3-14-5/h5-12H,1-4H2/t5-,
    6-,7+,8-,9-/m1/s1;
    QVLDZEPOGBSMRP-SYHAXYEDSA-N    		 C1[C@H](O1)CCO[C@H]2[C@@H]([C@H]([C@@H](
    CO2)O)O)O; O[CH]1CO[CH](OCC[CH]2CO2)[CH]
    (O)[CH]1O; O(CCC1OC1)C2OCC(O)C(O)C2O; O[
    C@@H]1CO[C@@H](OCC[C@@H]2CO2)[C@H](O)[C@
    H]1O; C1C(O1)CCOC2C(C(C(CO2)O)O)O    		 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
    16560
    C4Y
    CHEMBL3799575
    ZINC000584905531    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7-10-8-15(9-11-17)13-22-2
    0(26)23-14-19(25)24-12-4-
    7-18(24)16-5-2-1-3-6-16/h
    1-3,5-6,8-11,18H,4,7,12-1
    4,21H2,(H2,22,23,26)/t18-
    /m1/s1;
    DBVKUBKWQMJAPI-GOSISDBHSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3
    )N; c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc
    3ccc(cc3)N; Nc1ccc(CNC(=O)NCC(=O)N2CCC[C
    H]2c3ccccc3)cc1; N(Cc1ccc(cc1)N)C(=O)NCC
    (=O)N2CCCC2c3ccccc3; Nc1ccc(CNC(=O)NCC(=
    O)N2CCC[C@@H]2c3ccccc3)cc1    		 1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea
    16561
    C4Z
    CHEMBL1206429
    ZINC000049600074    		 1 C27 H46 O13 InChI=1S/C27H46O13/c1-13-
    19(29)21(31)22(32)26(36-1
    3)38-15-9-5-6-10-16(15)39
    -27-23(33)24(20(30)18(12-
    28)40-27)37-17(25(34)35)1
    1-14-7-3-2-4-8-14/h13-24,
    26-33H,2-12H2,1H3,(H,34,3
    5)/t13-,15+,16+,17+,18+,1
    9+,20-,21+,22-,23+,24-,26
    -,27+/m0/s1;
    GNTJIZLFEURZBX-AUCBMRIBSA-N    		 C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](C
    O)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH
    ]3O)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H
    ](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C
    @H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H
    ]3O)[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(
    C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4C
    CCCC4)C(=O)O)O)O)O)O; C[C@H]1[C@H]([C@H]
    ([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@
    H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@
    H](CC4CCCCC4)C(=O)O)O)O)O)O
    16562
    C50
    CHEMBL1231612
    ZINC000058631423    		 2 C14 H19 Cl2 N5 O2 InChI=1S/C14H19Cl2N5O2/c1
    -14(2)20-12(17)19-13(18)2
    1(14)23-8-4-7-22-10-6-3-5
    -9(15)11(10)16/h3,5-6H,4,
    7-8H2,1-2H3,(H4,17,18,19,
    20);
    ZEXYNHJGHHPEOL-UHFFFAOYSA-N    		 CC1(N=C(N=C(N1OCCCOc2cccc(c2Cl)Cl)N)N)C;
    Clc2cccc(OCCCON1C(=NC(=NC1(C)C)N)N)c2Cl
    ; CC1(C)N=C(N)N=C(N)N1OCCCOc2cccc(Cl)c2C
    l    		 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
    16563
    C51    		 2 C25 H25 N3 O InChI=1S/C25H25N3O/c1-17(
    25(29)28-21-12-6-18(16-26
    )7-13-21)19-8-10-20(11-9-
    19)22-14-15-27-24-5-3-2-4
    -23(22)24/h2-7,12-15,17,1
    9-20H,8-11H2,1H3,(H,28,29
    )/t17-,19-,20+/m1/s1;
    GDSGPUWADCUKPY-RLLQIKCJSA-N    		 C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4
    ccc(cc4)C#N; C[CH]([CH]1CC[CH](CC1)c2ccn
    c3ccccc23)C(=O)Nc4ccc(cc4)C#N; C[C@H]([C
    @@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc
    4ccc(cc4)C#N; c1(ccc(C#N)cc1)NC(C(C4CCC(
    c2ccnc3c2cccc3)CC4)C)=O; CC(C1CCC(CC1)c2
    ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N    		 (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
    16564
    C52
    CHEMBL504805
    DB07528
    ZINC000016052721    		 2 C21 H15 F3 N4 O InChI=1S/C21H15F3N4O/c1-1
    2-7-8-28(16-4-2-3-15(10-1
    6)21(22,23)24)19(29)18(12
    )13-5-6-17-14(9-13)11-26-
    20(25)27-17/h2-11H,1H3,(H
    2,25,26,27);
    HXUZQEYFKAZBPX-UHFFFAOYSA-N    		 CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3c
    cc4c(c3)cnc(n4)N; CC1=C(C(=O)N(C=C1)c2cc
    cc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3; FC(F)(
    F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3c
    c4)N)C    		 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
    16565
    C53
    DB07529    		 1 C9 H7 N3 O S InChI=1S/C9H7N3OS/c10-9-1
    2-8(13)7(14-9)5-6-3-1-2-4
    -11-6/h1-5H,(H2,10,12,13)
    /b7-5+;
    LHGOQMPIWSCKBA-FNORWQNLSA-N    		 N=C1NC(=O)C(S1)=Cc2ccccn2; [H]/N=C\1/NC(
    =O)/C(=C\c2ccccn2)/S1; N=C1NC(=O)C(\S1)=
    C/c2ccccn2; O=C1C(/SC(=[N@H])N1)=C\c2ncc
    cc2; [H]N=C1NC(=O)C(=Cc2ccccn2)S1    		 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE
    16566
    C54
    ZINC000013429760    		 0 C6 H8 O2 InChI=1S/C6H8O2/c7-6(8)5-
    3-1-2-4-5/h1,3,5H,2,4H2,(
    H,7,8)/t5-/m0/s1;
    MOMBAXHNIPLMSI-YFKPBYRVSA-N    		 OC(=O)[CH]1CCC=C1; OC(=O)[C@@H]1CCC=C1;
    C1C[C@H](C=C1)C(=O)O; C1CC(C=C1)C(=O)O;
    O=C(O)C1C=CCC1    		 (1R)-cyclopent-2-ene-1-carboxylic acid
    16567
    C55    		 0 C8 H11 N3 O7 InChI=1S/C8H11N3O7/c12-5(
    9-2-7(14)15)1-11-18-4-6(1
    3)10-3-8(16)17/h1H,2-4H2,
    (H,9,12)(H,10,13)(H,14,15
    )(H,16,17)/b11-1+;
    XMSCOUQNHLJSRL-QQDOKKFESA-N    		 C(C(=O)O)NC(=O)CON=CC(=O)NCC(=O)O; OC(=O
    )CNC(=O)CO/N=C/C(=O)NCC(O)=O; O=C(CO/N=C
    /C(=O)NCC(=O)O)NCC(=O)O; OC(=O)CNC(=O)CO
    N=CC(=O)NCC(O)=O    		 (7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid
    16568
    C56
    ZINC000004859580    		 5 C17 H26 N4 O4 InChI=1S/C17H26N4O4/c1-5-
    20-8-6-7-12(20)11-18-17(2
    2)13-9-15(21(23)24)14(19(
    2)3)10-16(13)25-4/h9-10,1
    2H,5-8,11H2,1-4H3,(H,18,2
    2)/t12-/m1/s1;
    AFNPLUMDSLEAPD-GFCCVEGCSA-N    		 CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N
    +]([O-])=O; [O-][N+](=O)c1cc(c(OC)cc1N(C
    )C)C(=O)NCC2N(CC)CCC2; CCN1CCC[C@@H]1CNC
    (=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O; CCN
    1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)
    [O-]; CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)
    N(C)C)[N+](=O)[O-]    		 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
    16569
    C57
    ZINC000004859582    		 4 C17 H26 N4 O4 InChI=1S/C17H26N4O4/c1-5-
    20-8-6-7-12(20)11-18-17(2
    2)13-9-15(21(23)24)14(19(
    2)3)10-16(13)25-4/h9-10,1
    2H,5-8,11H2,1-4H3,(H,18,2
    2)/t12-/m0/s1;
    AFNPLUMDSLEAPD-LBPRGKRZSA-N    		 CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[
    N+](=O)[O-]; CCN1CCC[CH]1CNC(=O)c2cc(c(c
    c2OC)N(C)C)[N+]([O-])=O; [O-][N+](=O)c1c
    c(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2; CCN1
    CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](
    [O-])=O; CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(
    C)C)[N+](=O)[O-]    		 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
    16570
    C58
    CHEMBL3732675    		 3 C24 H25 N5 S InChI=1S/C24H25N5S/c25-18
    (14-16-6-2-1-3-7-16)15-27
    -23-21-19-8-4-5-9-20(19)3
    0-24(21)29-22(28-23)17-10
    -12-26-13-11-17/h1-3,6-7,
    10-13,18H,4-5,8-9,14-15,2
    5H2,(H,27,28,29)/t18-/m0/
    s1;
    NRHASZRDWOUMFD-SFHVURJKSA-N    		 c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5c
    cncc5)CCCC4)N; N[CH](CNc1nc(nc2sc3CCCCc3
    c12)c4ccncc4)Cc5ccccc5; N[C@H](CNc1nc(nc
    2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5; n1ccc(
    cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5cccc
    c5; c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5cc
    ncc5)CCCC4)N    		 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
    16571
    C5A
    CHEMBL29726
    ZINC000001641373    		 2 C7 H11 N O4 InChI=1S/C7H11NO4/c8-7(6(
    11)12)2-1-4(3-7)5(9)10/h4
    H,1-3,8H2,(H,9,10)(H,11,1
    2)/t4-,7-/m0/s1;
    YFYNOWXBIBKGHB-FFWSUHOLSA-N    		 N[C@]1(CC[C@@H](C1)C(O)=O)C(O)=O; C1CC(C
    C1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O)
    =O)C(O)=O; C1C[C@](C[C@H]1C(=O)O)(C(=O)O
    )N; O=C(O)C1(N)CC(C(=O)O)CC1    		 (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid;
    1S,3S-ACPD
    16572
    C5B
    CHEMBL34453
    ZINC000002004213    		 3 C7 H11 N O4 InChI=1S/C7H11NO4/c8-7(6(
    11)12)2-1-4(3-7)5(9)10/h4
    H,1-3,8H2,(H,9,10)(H,11,1
    2)/t4-,7+/m1/s1;
    YFYNOWXBIBKGHB-FBCQKBJTSA-N    		 C1CC(CC1C(=O)O)(C(=O)O)N; C1C[C@](C[C@@H
    ]1C(=O)O)(C(=O)O)N; N[C]1(CC[CH](C1)C(O)
    =O)C(O)=O; O=C(O)C1(N)CC(C(=O)O)CC1; N[C
    @]1(CC[C@H](C1)C(O)=O)C(O)=O    		 (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID;
    1S,3R-ACPD
    16573
    C5C
    ZINC000033622264    		 0 C8 H15 N O2 S2 InChI=1S/C8H15NO2S2/c9-7(
    8(10)11)5-12-13-6-3-1-2-4
    -6/h6-7H,1-5,9H2,(H,10,11
    )/t7-/m0/s1;
    YZTTYCHSXMGEER-ZETCQYMHSA-N    		 C1CCC(C1)SSC[C@@H](C(=O)O)N; O=C(O)C(N)C
    SSC1CCCC1; N[C@@H](CSSC1CCCC1)C(O)=O; C1
    CCC(C1)SSCC(C(=O)O)N; N[CH](CSSC1CCCC1)C
    (O)=O    		 S-CYCLOPENTYL THIOCYSTEINE
    16574
    C5D
    DB07530
    ZINC000038911928    		 1 C24 H32 F6 O3 InChI=1S/C24H32F6O3/c1-20
    (2)17(8-6-7-16-13-18(31)1
    5-19(32)14-16)9-12-21(20,
    3)10-4-5-11-22(33,23(25,2
    6)27)24(28,29)30/h6-8,17-
    19,31-33H,4,9-10,12-15H2,
    1-3H3/b8-6+/t17-,18-,19-,
    21+/m1/s1;
    PCHUQQNKOFNVDU-OSXMSNBXSA-N    		 CC1([C@@H](CC[C@]1(C)CCC#CC(C(F)(F)F)(C(
    F)(F)F)O)\C=C\C=C2C[C@H](C[C@@H](C2)O)O)
    C; CC1(C)[C@@H](CC[C@]1(C)CCC#CC(O)(C(F)
    (F)F)C(F)(F)F)/C=C/C=C2/C[C@@H](O)C[C@H]
    (O)C2; FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C
    =C1\CC(O)CC(O)C1)C2(C)C)C(F)(F)F; CC1(C(
    CCC1(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)C=CC=
    C2CC(CC(C2)O)O)C; CC1(C)[CH](CC[C]1(C)CC
    C#CC(O)(C(F)(F)F)C(F)(F)F)C=CC=C2C[CH](O
    )C[CH](O)C2    		 (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
    16575
    C5E
    CHEMBL497939
    DB09028
    ZINC000001599730    		 8 C11 H14 N2 O InChI=1S/C11H14N2O/c14-11
    -3-1-2-10-9-4-8(5-12-6-9)
    7-13(10)11/h1-3,8-9,12H,4
    -7H2/t8-,9+/m0/s1;
    ANJTVLIZGCUXLD-DTWKUNHWSA-N    		 C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2; O=C1
    C=CC=C2N1CC3CNCC2C3; O=C1C=CC=C2[CH]3CNC
    [CH](C3)CN12; C1C2CNCC1C3=CC=CC(=O)N3C2;
    O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12    		 (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE;
    CYTISINE
    16576
    C5F
    CHEMBL1317234
    ZINC000002005072    		 6 C13 H14 Cl2 O3 InChI=1S/C13H14Cl2O3/c1-1
    2(2,11(16)17)18-9-5-3-8(4
    -6-9)10-7-13(10,14)15/h3-
    6,10H,7H2,1-2H3,(H,16,17)
    /t10-/m0/s1;
    KPSRODZRAIWAKH-JTQLQIEISA-N    		 CC(C)(Oc1ccc(cc1)[CH]2CC2(Cl)Cl)C(O)=O;
    CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(O)=O
    ; C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)
    C; CC(C)(C(=O)O)Oc1ccc(cc1)C2CC2(Cl)Cl;
    CC(C)(C(=O)O)Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl    		 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid
    16577
    C5G
    CHEMBL227515
    ZINC000008216041    		 1 C15 H25 N3 O16 P2 InChI=1S/C15H25N3O16P2/c1
    6-7-1-2-18(15(25)17-7)13-
    11(23)9(21)6(31-13)4-30-3
    5(26,27)34-36(28,29)33-14
    -12(24)10(22)8(20)5(3-19)
    32-14/h1-2,5-6,8-14,19-24
    H,3-4H2,(H,26,27)(H,28,29
    )(H2,16,17,25)/t5-,6-,8-,
    9-,10+,11-,12-,13-,14-/m1
    /s1;
    CGPHZDRCVSLMCF-JZMIEXBBSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@](O)
    (=O)O[P@@](O)(=O)O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; NC1
    =NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)[CH](O)[CH]2O; O=P(OC1OC(C(O)C(O)C1O
    )CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=NC2=O)N)C
    (O)C3O; C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(
    =O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)
    O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](
    [C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O[C@@
    H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
    )O)O    		 [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID ESTER
    16578
    C5H    		 2 C27 H43 F3 O13 InChI=1S/C27H43F3O13/c28-
    27(29,30)23-19(34)18(33)2
    0(35)25(43-23)40-13-8-4-5
    -9-14(13)41-26-21(36)22(1
    7(32)16(11-31)42-26)39-15
    (24(37)38)10-12-6-2-1-3-7
    -12/h12-23,25-26,31-36H,1
    -11H2,(H,37,38)/t13-,14-,
    15+,16-,17+,18-,19+,20+,2
    1-,22+,23-,25-,26-/m1/s1;
    OYWZGUHJADSZQK-NGNDWVCUSA-N    		 C1CCC(CC1)C[C@@H](C(=O)O)O[C@H]2[C@H]([C
    @H](O[C@H]([C@@H]2O)O[C@@H]3CCCC[C@H]3O[
    C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)(
    F)F)O)O)O)CO)O; OC[CH]1O[CH](O[CH]2CCCC[
    CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F
    )(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O
    )[CH]1O; OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@
    H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@
    H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4
    CCCCC4)C(O)=O)[C@H]1O; C1CCC(CC1)CC(C(=O
    )O)OC2C(C(OC(C2O)OC3CCCCC3OC4C(C(C(C(O4)
    C(F)(F)F)O)O)O)CO)O
    16579
    C5I
    CHEMBL2392500
    ZINC000095920658    		 2 C15 H15 N7 O InChI=1S/C15H15N7O/c16-5-
    3-13(23)21-7-1-2-10(9-21)
    22-14-11-4-6-17-15(11)18-
    8-12(14)19-20-22/h4,6,8,1
    0H,1-3,7,9H2,(H,17,18)/t1
    0-/m1/s1;
    COGIAVJREKAVDL-SNVBAGLBSA-N    		 c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC
    #N; c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C
    4)C(=O)CC#N; O=C(CC#N)N1CCC[C@H](C1)n2nn
    c3cnc4[nH]ccc4c23; N#CCC(=O)N4CCCC(n3nnc
    2cnc1nccc1c23)C4; O=C(CC#N)N1CCC[CH](C1)
    n2nnc3cnc4[nH]ccc4c23    		 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
    16580
    C5J
    CHEMBL1889026
    ZINC000003875757    		 14 C2 H5 N3 O2 InChI=1S/C2H5N3O2/c3-1(6)
    5-2(4)7/h(H5,3,4,5,6,7);
    OHJMTUPIZMNBFR-UHFFFAOYSA-N    		 C(=O)(N)NC(=O)N; NC(=O)NC(N)=O; C(NC(N)=
    O)(=O)N    		 dicarbonimidic diamide
    16581
    C5K    		 1 C28 H45 F3 O13 InChI=1S/C28H45F3O13/c1-1
    2-6-5-9-14(22(12)43-26-20
    (36)18(34)19(35)24(44-26)
    28(29,30)31)41-27-21(37)2
    3(17(33)16(11-32)42-27)40
    -15(25(38)39)10-13-7-3-2-
    4-8-13/h12-24,26-27,32-37
    H,2-11H2,1H3,(H,38,39)/t1
    2-,14+,15-,16+,17-,18+,19
    -,20-,21+,22+,23-,24+,26+
    ,27+/m0/s1;
    JDXQMUQQSZVOLW-RNHQIZETSA-N    		 C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2
    O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](
    O)[C@@H]4O)C(F)(F)F; CC1CCCC(C1OC2C(C(C(
    C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)O
    C(CC4CCCCC4)C(=O)O)O; C[C@H]1CCC[C@H]([C
    @@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O
    2)C(F)(F)F)O)O)O)O[C@H]3[C@@H]([C@H]([C@
    H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)
    O)O; C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]
    1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F
    )F    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
    16582
    C5L
    ZINC000098208720    		 0 C13 H22 N3 O9 P InChI=1S/C13H22N3O9P/c1-7
    -5-16(13(18)15-11(7)14)12
    -10(23-4-3-22-2)9(17)8(25
    -12)6-24-26(19,20)21/h5,8
    -10,12,17H,3-4,6H2,1-2H3,
    (H2,14,15,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    RRWZBUGVTSQGAI-DNRKLUKYSA-N    		 COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ]1N2C=C(C)C(=NC2=O)N; COCCO[C@@H]1[C@H](
    O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(
    =NC2=O)N; CC1=CN(C(=O)N=C1N)C2C(C(C(O2)C
    OP(=O)(O)O)O)OCCOC; CC1=CN(C(=O)N=C1N)[C
    @H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O
    )OCCOC; O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=
    C1)C)C(OCCOC)C2O    		 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen phosphate)
    16583
    C5M
    CHEMBL201856
    ZINC000013681956    		 1 C27 H33 Cl N2 O4 S InChI=1S/C27H33ClN2O4S/c1
    -18-13-26(34-4)19(2)20(3)
    27(18)35(32,33)30-17-25(3
    1)24(15-21-9-6-5-7-10-21)
    29-16-22-11-8-12-23(28)14
    -22/h5-14,24-25,29-31H,15
    -17H2,1-4H3/t24-,25+/m0/s
    1;
    NMWFFNHLGKDPOV-LOSJGSFVSA-N    		 COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[CH](O)[
    CH](Cc2ccccc2)NCc3cccc(Cl)c3; COc1cc(C)c
    (c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2
    ccccc2)NCc3cccc(Cl)c3; Cc1cc(c(c(c1S(=O)
    (=O)NCC(C(Cc2ccccc2)NCc3cccc(c3)Cl)O)C)C
    )OC; Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=
    O)(=O)c3c(cc(OC)c(c3C)C)C; Cc1cc(c(c(c1S
    (=O)(=O)NC[C@H]([C@H](Cc2ccccc2)NCc3cccc
    (c3)Cl)O)C)C)OC    		 N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
    16584
    C5N
    CHEMBL4757879    		 2 C33 H40 N8 O2 InChI=1S/C33H40N8O2/c1-6-
    21-9-8-10-22(7-2)28(21)36
    -32(42)30-25-13-11-23-20-
    34-33(37-29(23)31(25)40(4
    )38-30)35-26-14-12-24(19-
    27(26)43-5)41-17-15-39(3)
    16-18-41/h8-10,12,14,19-2
    0H,6-7,11,13,15-18H2,1-5H
    3,(H,36,42)(H,34,35,37);
    DHKBTAOKHPQHKT-UHFFFAOYSA-N    		 CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(N
    c5ccc(cc5OC)N6CCN(C)CC6)nc34; CCc1cccc(c
    1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(c
    c5OC)N6CCN(CC6)C)CC3)CC    		 ~{N}-(2,6-diethylphenyl)-8-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
    16585
    C5O
    CHEMBL1377077
    ZINC000001693579    		 1 C7 H7 Br InChI=1S/C7H7Br/c1-6-2-4-
    7(8)5-3-6/h2-5H,1H3;
    ZBTMRBYMKUEVEU-UHFFFAOYSA-N    		 Cc1ccc(cc1)Br; Cc1ccc(Br)cc1 1-bromanyl-4-methyl-benzene;
    1-bromo-4-methylbenzene
    16586
    C5P
    CHEMBL307679
    DB03403
    ZINC000003861744    		 236 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    IERHLVCPSMICTF-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    16587
    C5Q
    ZINC000095920900    		 6 C17 H13 N O4 InChI=1S/C17H13NO4/c19-17
    (20)15-10(5-6-14-16(15)22
    -9-21-14)7-11-8-18-13-4-2
    -1-3-12(11)13/h1-6,8,18H,
    7,9H2,(H,19,20);
    AKNDWQUYZFSAIW-UHFFFAOYSA-N    		 OC(=O)c1c(Cc2c[nH]c3ccccc23)ccc4OCOc14;
    O=C(O)c1c(ccc2OCOc12)Cc4c3ccccc3nc4; c1c
    cc2c(c1)c(c[nH]2)Cc3ccc4c(c3C(=O)O)OCO4    		 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid
    16588
    C5R    		 2 C31 H38 N2 O3 InChI=1S/C31H38N2O3/c1-19
    (2)20-10-12-24-21(16-20)1
    1-13-27-30(24,3)14-7-15-3
    1(27,4)29(36)33-26(28(34)
    35)17-22-18-32-25-9-6-5-8
    -23(22)25/h5-6,8-10,12,16
    ,18-19,26-27,32H,7,11,13-
    15,17H2,1-4H3,(H,33,36)(H
    ,34,35)/t26-,27+,30+,31+/
    m0/s1;
    WYAQKAIGBDDJPR-QKOWHPQASA-N    		 CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)NC(C
    c4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1ccc2c(
    c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)N[C@
    @H](Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)c1c
    cc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](
    Cc4c[nH]c5ccccc45)C(O)=O)c1; CC(C)c1ccc2
    c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@
    H](Cc4c[nH]c5ccccc45)C(O)=O)c1    		 (2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid;
    N-Dehydroabietoyl-L-Tryptophan
    16589
    C5S
    ZINC000004544818    		 2 C5 H7 N O5 InChI=1S/C5H7NO5/c7-2-6-3
    (5(10)11)1-4(8)9/h2-3H,1H
    2,(H,6,7)(H,8,9)(H,10,11)
    /t3-/m1/s1;
    MQUUQXIFCBBFDP-GSVOUGTGSA-N    		 OC(=O)C[C@@H](NC=O)C(O)=O; C(C(=O)O)C(C(
    O)=O)NC=O; C([C@H](C(=O)O)NC=O)C(=O)O; C
    (C(C(=O)O)NC=O)C(=O)O; OC(=O)C[CH](NC=O)
    C(O)=O    		 N-formyl-D-aspartic acid
    16590
    C5U
    CHEMBL193
    DB01115
    ZINC000085205448    		 1 C17 H18 N2 O6 InChI=1S/C17H18N2O6/c1-9-
    13(16(20)24-3)15(14(10(2)
    18-9)17(21)25-4)11-7-5-6-
    8-12(11)19(22)23/h5-8,15,
    18H,1-4H3;
    HYIMSNHJOBLJNT-UHFFFAOYSA-N    		 CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=
    O)C(=O)OC; COC(=O)C1=C(C)NC(=C(C1c2ccccc
    2[N](=O)=O)C(=O)OC)C    		 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
    16591
    C5V
    CHEMBL4205098    		 3 C24 H19 N3 O3 InChI=1S/C24H19N3O3/c28-2
    2(21-12-20(21)16-4-3-11-2
    5-13-16)26-17-9-7-15(8-10
    -17)14-27-23(29)18-5-1-2-
    6-19(18)24(27)30/h1-11,13
    ,20-21H,12,14H2,(H,26,28)
    /t20-,21+/m1/s1;
    ZFFWKXDUNGUFER-RTWAWAEBSA-N    		 O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H
    ]4C[C@@H]4c5cccnc5; c1ccc2c(c1)C(=O)N(C2
    =O)Cc3ccc(cc3)NC(=O)[C@H]4C[C@@H]4c5cccn
    c5; O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)
    [CH]4C[CH]4c5cccnc5; c1ccc2c(c1)C(=O)N(C
    2=O)Cc3ccc(cc3)NC(=O)C4CC4c5cccnc5; C(c3
    ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O
    )cccc5)=O    		 (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
    16592
    C5W    		 1 C25 H28 N6 O4 InChI=1S/C25H28N6O4/c1-15
    (2)31-6-4-30(5-7-31)14-18
    -12-27-24(35-18)19-8-16(1
    0-22-21(19)13-28-29-22)17
    -9-20(25(32)33)23(34-3)26
    -11-17/h8-13,15H,4-7,14H2
    ,1-3H3,(H,28,29)(H,32,33);
    CPVGTJFGSVAPTE-UHFFFAOYSA-N    		 COc1ncc(cc1C(O)=O)c2cc3n[nH]cc3c(c2)c4oc
    (CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)Cc
    2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC)
    C(=O)O    		 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylic acid
    16593
    C5X
    ZINC000033821242    		 1 C10 H18 O6 InChI=1S/C10H18O6/c11-7-5
    -16-10(9(13)8(7)12)14-3-1
    -2-6-4-15-6/h6-13H,1-5H2/
    t6-,7-,8+,9-,10-/m1/s1;
    DMNHSULDBMDHLY-HOTMZDKISA-N    		 O(CCCC1OC1)C2OCC(O)C(O)C2O; C1[C@H](O1)C
    CCO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O;
    O[C@@H]1CO[C@@H](OCCC[C@@H]2CO2)[C@H](O)
    [C@H]1O; O[CH]1CO[CH](OCCC[CH]2CO2)[CH](
    O)[CH]1O; C1C(O1)CCCOC2C(C(C(CO2)O)O)O    		 3-[(2R)-oxiran-2-yl]propyl beta-D-xylopyranoside;
    4,5-EPOXYPENTYL-BETA-D-XYLOSIDE;
    3-[(2R)-oxiran-2-yl]propyl beta-D-xyloside;
    3-[(2R)-oxiran-2-yl]propyl D-xyloside;
    3-[(2R)-oxiran-2-yl]propyl xyloside
    16594
    C5Y    		 1 C18 H28 N5 O8 P InChI=1S/C18H28N5O8P/c1-2
    -3-4-5-6-7-12(24)31-32(27
    ,28)29-8-11-14(25)15(26)1
    8(30-11)23-10-22-13-16(19
    )20-9-21-17(13)23/h9-11,1
    4-15,18,25-26H,2-8H2,1H3,
    (H,27,28)(H2,19,20,21)/t1
    1-,14-,15-,18-/m1/s1;
    AJYSFZDSJUTHRW-XKLVTHTNSA-N    		 CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCC
    C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O; CCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; C
    CCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncn
    c32)C(O)C1O; CCCCCCCC(=O)O[P](O)(=O)OC[C
    H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
    16595
    C5Z    		 1 C26 H30 N6 O4 InChI=1S/C26H30N6O4/c1-16
    (2)32-7-5-31(6-8-32)15-19
    -13-28-25(36-19)20-9-17(1
    1-23-22(20)14-29-30-23)18
    -10-21(26(33)35-4)24(34-3
    )27-12-18/h9-14,16H,5-8,1
    5H2,1-4H3,(H,29,30);
    RKURWVGLSOZAMD-UHFFFAOYSA-N    		 COC(=O)c1cc(cnc1OC)c2cc3n[nH]cc3c(c2)c4o
    c(CN5CCN(CC5)C(C)C)cn4; CC(C)N1CCN(CC1)C
    c2cnc(o2)c3cc(cc4c3c[nH]n4)c5cc(c(nc5)OC
    )C(=O)OC    		 methyl 2-methoxy-5-[4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]-2~{H}-indazol-6-yl]pyridine-3-carboxylate
    16596
    C60
    CHEMBL293196
    ZINC000003917787    		 1 C39 H63 N5 O6 S InChI=1S/C39H63N5O6S/c1-7
    -8-19-41-37(47)32(27(2)3)
    23-35(45)33(21-29-17-13-1
    0-14-18-29)43-38(48)34(22
    -31-24-40-26-42-31)44-36(
    46)30(20-28-15-11-9-12-16
    -28)25-51(49,50)39(4,5)6/
    h9,11-12,15-16,24,26-27,2
    9-30,32-35,45H,7-8,10,13-
    14,17-23,25H2,1-6H3,(H,40
    ,42)(H,41,47)(H,43,48)(H,
    44,46)/t30-,32+,33+,34+,3
    5+/m1/s1;
    GGKXIITZBSPCQP-IZIWAXSGSA-N    		 CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC
    1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc
    3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C; CCCC
    NC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)
    [CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[
    S](=O)(=O)C(C)(C)C)C(C)C; CCCCNC(=O)C(CC
    (C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C
    (Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C    		 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
    16597
    C61
    CHEMBL562634
    ZINC000004393139    		 2 C27 H48 N2 O5 InChI=1S/C27H48N2O5/c1-7-
    8-12-29-27(31)20(4)15-24(
    30)23(28)18-22(19(2)3)16-
    21-10-11-25(33-6)26(17-21
    )34-14-9-13-32-5/h10-11,1
    7,19-20,22-24,30H,7-9,12-
    16,18,28H2,1-6H3,(H,29,31
    )/t20-,22+,23+,24+/m1/s1;
    HMXUWQWZWZLSAO-KAMZKSLDSA-N    		 CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC
    )OC)C(C)C)N)O; O=C(NCCCC)C(C)CC(O)C(N)CC
    (C(C)C)Cc1cc(OCCCOC)c(OC)cc1; CCCCNC(=O)
    [CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(
    OCCCOC)c1)C(C)C; CCCCNC(=O)[C@H](C)C[C@@
    H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(
    C)C)N)O; CCCCNC(=O)[C@H](C)C[C@H](O)[C@@
    H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C    		 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
    16598
    C62
    CHEMBL232148
    DB07531    		 1 C14 H10 N2 O5 S2 InChI=1S/C14H10N2O5S2/c15
    -23(19,20)10-4-1-8(2-5-10
    )11-6-3-9(21-11)7-12-13(1
    7)16-14(18)22-12/h1-7H,(H
    2,15,19,20)(H,16,17,18)/b
    12-7-;
    JNPRTUHVCHGFHJ-GHXNOFRVSA-N    		 c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=O)S3)S(=O
    )(=O)N; c1cc(ccc1c2ccc(o2)\C=C/3\C(=O)NC
    (=O)S3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1
    )c2oc(cc2)C=C3SC(=O)NC3=O; N[S](=O)(=O)c
    1ccc(cc1)c2oc(cc2)\C=C3/SC(=O)NC3=O; O=C
    1C(\SC(=O)N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)
    N)cc3    		 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
    16599
    C63
    ZINC000098208725    		 1 C20 H43 O5 P InChI=1S/C20H43O5P/c1-4-7
    -10-12-15-23-18-20(24-16-
    13-11-8-5-2)19-25-26(21,2
    2)17-14-9-6-3/h20H,4-19H2
    ,1-3H3,(H,21,22)/t20-/m1/
    s1;
    PSVODCVMDBUUJZ-HXUWFJFHSA-N    		 O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC; CCCCC
    COC[CH](CO[P](O)(=O)CCCCC)OCCCCCC; CCCCC
    COC[C@H](COP(=O)(CCCCC)O)OCCCCCC; CCCCCC
    OCC(COP(=O)(CCCCC)O)OCCCCCC; CCCCCCOC[C@
    H](CO[P](O)(=O)CCCCC)OCCCCCC    		 (2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate
    16600
    C64
    CHEMBL1231618
    ZINC000058632604    		 6 C18 H13 Br N4 O S InChI=1S/C18H13BrN4OS/c19
    -12-5-7-13(8-6-12)21-16(2
    4)11-23-15-4-2-1-3-14(15)
    22-17(23)18-20-9-10-25-18
    /h1-10H,11H2,(H,21,24);
    GUHIASUSWSGRHY-UHFFFAOYSA-N    		 Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1;
    c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4n
    ccs4    		 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide
    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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