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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
    4401
    3MM
    ZINC000058638399    		 0 C8 H18 N O2 S InChI=1S/C8H17NO2S/c1-9(2
    ,3)7(8(10)11)5-6-12-4/h7H
    ,5-6H2,1-4H3/p+1/t7-/m1/s
    1;
    LIOVZIQCHLSVBO-SSDOTTSWSA-O    		 CSCC[CH](C(O)=O)[N+](C)(C)C; C[N+](C)(C)
    C(CCSC)C(=O)O; C[N+](C)(C)[C@H](CCSC)C(=
    O)O; O=C(O)C([N+](C)(C)C)CCSC; CSCC[C@H]
    (C(O)=O)[N+](C)(C)C    		 (1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN-1-AMINIUM;
    N,N,N-TRIMETHYL-L-METHIONINE
    4402
    3MN
    ZINC000036330406    		 1 C28 H25 N5 O2 InChI=1S/C28H25N5O2/c1-28
    (25-12-5-10-23-9-2-3-11-2
    4(23)25)26(34)32(15-6-14-
    31-16-13-30-20-31)27(35)3
    3(28)19-22-8-4-7-21(17-22
    )18-29/h2-5,7-13,16-17,20
    H,6,14-15,19H2,1H3/t28-/m
    1/s1;
    QRBLNORQTYKILD-MUUNZHRXSA-N    		 N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc
    2ccc3)C)CCCn5ccnc5; C[C@]1(C(=O)N(C(=O)N
    1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc
    5; C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3
    ccnc3)C1=O)c4cccc5ccccc45; CC1(C(=O)N(C(
    =O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4
    cccc5; C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCC
    n3ccnc3)C1=O)c4cccc5ccccc45    		 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
    4403
    3MO
    ZINC000004528710    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c1-5-2-3
    -7-4(5)6/h2-3H2,1H3;
    VWIIJDNADIEEDB-UHFFFAOYSA-N    		 O=C1OCCN1C; CN1CCOC1=O 3-METHYL-1,3-OXAZOLIDIN-2-ONE;
    3-METHYL-2-OXAZOLIDINONE
    4404
    3MP
    CHEMBL15722
    DB01996
    ZINC000008294958    		 1 C6 H7 N InChI=1S/C6H7N/c1-6-3-2-4
    -7-5-6/h2-5H,1H3;
    ITQTTZVARXURQS-UHFFFAOYSA-N    		 Cc1cccnc1; n1cccc(c1)C 3-METHYLPYRIDINE
    4405
    3MQ
    CHEMBL1230155
    ZINC000002506138    		 40 C8 H7 N O2 S InChI=1S/C8H7NO2S/c10-5-6
    -4-7(11-9-6)8-2-1-3-12-8/
    h1-4,10H,5H2;
    HUAGDHXVPCSWLD-UHFFFAOYSA-N    		 OCc1cc(on1)c2sccc2; c1cc(sc1)c2cc(no2)CO
    ; n2oc(c1sccc1)cc2CO    		 (5-thiophen-2-ylisoxazol-3-yl)methanol
    4406
    3MR
    CHEMBL244347    		 1 C31 H42 N4 O2 InChI=1S/C31H42N4O2/c1-34
    (25-13-7-3-8-14-25)30(36)
    20-19-29(23-11-5-2-6-12-2
    3)35-22-24-21-27(17-18-28
    (24)33-31(35)32)37-26-15-
    9-4-10-16-26/h4,9-10,15-1
    8,21,23,25,29H,2-3,5-8,11
    -14,19-20,22H2,1H3,(H2,32
    ,33)/t29-/m0/s1;
    JKQCQYBXDQPJNC-LJAQVGFWSA-N    		 CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc
    (Oc5ccccc5)ccc4N=C3N; CN(C1CCCCC1)C(=O)C
    C[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N
    =C3N; CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2
    )N3Cc4cc(ccc4N=C3N)Oc5ccccc5; CN(C1CCCCC
    1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc
    5ccccc5; O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3cc
    c(Oc2ccccc2)cc3C4)N)C5CCCCC5    		 (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE
    4407
    3MS
    CHEMBL401974
    DB07062
    ZINC000100035122    		 2 C20 H23 N5 O6 S2 InChI=1S/C20H23N5O6S2/c1-
    12(2)8-10-25-20(27)17(18(
    26)15-5-4-9-24(15)25)19-2
    1-14-7-6-13(22-32(3,28)29
    )11-16(14)33(30,31)23-19/
    h4-7,9,11-12,22,26H,8,10H
    2,1-3H3,(H,21,23);
    FTVCONULIKITPZ-UHFFFAOYSA-N    		 CC(C)CCN1n2cccc2C(=C(C1=O)C3=Nc4ccc(N[S]
    (C)(=O)=O)cc4[S](=O)(=O)N3)O; O=S(=O)(Nc
    1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(
    C4=O)CCC(C)C)C; CC(C)CCN1C(=O)C(=C(c2n1c
    cc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O
    )C    		 N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide;
    N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide
    4408
    3MT
    CHEMBL1230156    		 1 C4 H6 N S InChI=1S/C4H6NS/c1-5-2-3-
    6-4-5/h2-4H,1H3/q+1;
    PIDRHKDECUFWTG-UHFFFAOYSA-N    		 s1cc[n+](c1)C; C[n+]1ccsc1; C[n+]1cscc1 3-METHYLTHIAZOLIUM ION
    4409
    3MU    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    1-6(13)2-3-12(10(11)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5,7-9,14-15
    H,4H2,1H3,(H2,17,18,19)/t
    5-,7-,8-,9-/m1/s1;
    KZSHODFDDQCIMT-ZOQUXTDFSA-N    		 CN1C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2O)C1=O; O=P(O)(O)OCC2OC(
    N1C(=O)N(C(=O)C=C1)C)C(O)C2O; CN1C(=O)C=
    CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP
    (=O)(O)O)O)O; CN1C(=O)C=CN([CH]2O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]2O)C1=O; CN1C(=O)
    C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O    		 3-methyluridine 5'-(dihydrogen phosphate)
    4410
    3MV    		 1 C11 H24 InChI=1S/C11H24/c1-6-10(5
    )8-11(7-2)9(3)4/h9-11H,6-
    8H2,1-5H3/t10-,11-/m1/s1;
    DEZOXTLNRYCKNK-GHMZBOCLSA-N    		 CCC(C)CC(CC)C(C)C; CC[C@@H](C)C[C@@H](CC
    )C(C)C; CC[CH](C)C[CH](CC)C(C)C; CCC(CC(
    CC)C)C(C)C    		 (3R,5R)-3-ethyl-2,5-dimethylheptane
    4411
    3MW
    ZINC000223256432    		 12 C18 H17 N5 O3 InChI=1S/C18H17N5O3/c19-1
    4-6-2-13(3-7-14)17(24)21-
    16(18(25)22-26)12-4-8-15(
    9-5-12)23-11-1-10-20-23/h
    1-11,16,26H,19H2,(H,21,24
    )(H,22,25)/t16-/m1/s1;
    XHKYHEBAKPKAIX-MRXNPFEDSA-N    		 Nc1ccc(cc1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)
    n3cccn3; Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO
    )c2ccc(cc2)n3cccn3; O=C(NO)C(c1ccc(cc1)n
    2nccc2)NC(=O)c3ccc(N)cc3; c1cnn(c1)c2ccc
    (cc2)C(C(=O)NO)NC(=O)c3ccc(cc3)N; c1cnn(
    c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(c
    c3)N    		 4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
    4412
    3MX
    ZINC000263620541    		 1 C16 H24 O4 InChI=1S/C16H24O4/c1-2-3-
    4-5-6-7-8-9-13(17)12-10-1
    4(18)16(20)15(19)11-12/h1
    0-11,18-20H,2-9H2,1H3;
    HZQGIOUWWQWGCZ-UHFFFAOYSA-N    		 O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC; CCCCCCC
    CCC(=O)c1cc(O)c(O)c(O)c1; CCCCCCCCCC(=O)
    c1cc(c(c(c1)O)O)O    		 1-(3,4,5-trihydroxyphenyl)decan-1-one
    4413
    3MY
    ZINC000000402814    		 0 C9 H10 Cl N O3 InChI=1S/C9H10ClNO3/c10-6
    -3-5(1-2-8(6)12)4-7(11)9(
    13)14/h1-3,7,12H,4,11H2,(
    H,13,14)/t7-/m1/s1;
    ACWBBAGYTKWBCD-SSDOTTSWSA-N    		 c1cc(c(cc1CC(C(=O)O)N)Cl)O; N[CH](Cc1ccc
    (O)c(Cl)c1)C(O)=O; Clc1cc(ccc1O)CC(C(=O)
    O)N; c1cc(c(cc1C[C@H](C(=O)O)N)Cl)O; N[C
    @H](Cc1ccc(O)c(Cl)c1)C(O)=O    		 3-chloro-D-tyrosine
    4414
    3MZ
    ZINC000081201105    		 1 C15 H22 O4 InChI=1S/C15H22O4/c1-2-3-
    4-5-6-7-8-12(16)11-9-10-1
    3(17)15(19)14(11)18/h9-10
    ,17-19H,2-8H2,1H3;
    ANXCQMITRFACCB-UHFFFAOYSA-N    		 O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC; CCCCCCCC
    C(=O)c1ccc(O)c(O)c1O; CCCCCCCCC(=O)c1ccc
    (c(c1O)O)O    		 1-(2,3,4-trihydroxyphenyl)nonan-1-one
    4415
    3N0
    ZINC000001676261    		 1 C12 H16 O4 InChI=1S/C12H16O4/c1-2-3-
    4-5-9(13)8-6-10(14)12(16)
    11(15)7-8/h6-7,14-16H,2-5
    H2,1H3;
    IFYDUMLMLPWDRV-UHFFFAOYSA-N    		 CCCCCC(=O)c1cc(c(c(c1)O)O)O; CCCCCC(=O)c
    1cc(O)c(O)c(O)c1; O=C(c1cc(O)c(O)c(O)c1)
    CCCCC    		 1-(3,4,5-trihydroxyphenyl)hexan-1-one
    4416
    3N1
    CHEMBL1230158
    ZINC000000162030    		 2 C11 H9 Cl O2 S InChI=1S/C11H9ClO2S/c1-6-
    8-4-7(12)2-3-9(8)15-10(6)
    5-11(13)14/h2-4H,5H2,1H3,
    (H,13,14);
    QNJIHQOPIPJYLU-UHFFFAOYSA-N    		 O=C(O)Cc2sc1ccc(Cl)cc1c2C; Cc1c(CC(O)=O)
    sc2ccc(Cl)cc12; Cc1c2cc(ccc2sc1CC(=O)O)C
    l    		 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
    4417
    3N2
    CHEMBL1230159
    ZINC000000162019    		 4 C10 H7 Cl O2 S InChI=1S/C10H7ClO2S/c11-7
    -1-2-9-8(4-7)6(5-14-9)3-1
    0(12)13/h1-2,4-5H,3H2,(H,
    12,13);
    QQKKTOPRRGBBCT-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(cs2)CC(=O)O; OC(=O)Cc1csc
    2ccc(Cl)cc12; O=C(O)Cc1c2cc(Cl)ccc2sc1    		 (5-chloro-1-benzothiophen-3-yl)acetic acid
    4418
    3N3
    CHEMBL1230160
    ZINC000000158774    		 1 C17 H15 N O4 InChI=1S/C17H15NO4/c19-16
    (20)15-10-13-8-4-5-9-14(1
    3)18(15)17(21)22-11-12-6-
    2-1-3-7-12/h1-9,15H,10-11
    H2,(H,19,20)/t15-/m0/s1;
    BSOYWTITVKXHLM-HNNXBMFYSA-N    		 c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O; OC
    (=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; c1c
    cc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O; O
    C(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3;
    O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3    		 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
    4419
    3N4
    ZINC000058638452    		 1 C14 H10 O2 S InChI=1S/C14H10O2S/c15-13
    (16)7-10-8-17-12-6-5-9-3-
    1-2-4-11(9)14(10)12/h1-6,
    8H,7H2,(H,15,16);
    SGZIYCCHNHOYKN-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O; O=C(O)Cc
    1c3c(sc1)ccc2ccccc23; OC(=O)Cc1csc2ccc3c
    cccc3c12    		 naphtho[2,1-b]thiophen-1-ylacetic acid
    4420
    3N5
    CHEMBL551821
    ZINC000000158775    		 1 C17 H15 N O4 InChI=1S/C17H15NO4/c19-16
    (20)15-10-13-8-4-5-9-14(1
    3)18(15)17(21)22-11-12-6-
    2-1-3-7-12/h1-9,15H,10-11
    H2,(H,19,20)/t15-/m1/s1;
    BSOYWTITVKXHLM-OAHLLOKOSA-N    		 c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O; OC
    (=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; OC(
    =O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3; O=C
    (O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3; c1ccc
    (cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O    		 (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
    4421
    3N6
    CHEMBL207197
    DB04869
    ZINC000098052868    		 7 C38 H47 Br2 N9 O5 InChI=1S/C38H47Br2N9O5/c3
    9-29-21-25(22-30(40)34(29
    )50)23-33(45-37(53)48-15-
    10-28(11-16-48)49-24-26-5
    -1-2-6-31(26)44-38(49)54)
    35(51)43-32(7-3-4-12-41)3
    6(52)47-19-17-46(18-20-47
    )27-8-13-42-14-9-27/h1-2,
    5-6,8-9,13-14,21-22,28,32
    -33,50H,3-4,7,10-12,15-20
    ,23-24,41H2,(H,43,51)(H,4
    4,54)(H,45,53)/t32-,33+/m
    0/s1;
    ITIXDWVDFFXNEG-JHOUSYSJSA-N    		 NCCCC[CH](NC(=O)[CH](Cc1cc(Br)c(O)c(Br)c
    1)NC(=O)N2CC[CH](CC2)N3Cc4ccccc4NC3=O)C(
    =O)N5CCN(CC5)c6ccncc6; NCCCC[C@H](NC(=O)
    [C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N2CC[C
    @@H](CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCN(CC5
    )c6ccncc6; c1ccc2c(c1)CN(C(=O)N2)C3CCN(C
    C3)C(=O)N[C@H](Cc4cc(c(c(c4)Br)O)Br)C(=O
    )N[C@@H](CCCCN)C(=O)N5CCN(CC5)c6ccncc6;
    c1ccc2c(c1)CN(C(=O)N2)C3CCN(CC3)C(=O)NC(
    Cc4cc(c(c(c4)Br)O)Br)C(=O)NC(CCCCN)C(=O)
    N5CCN(CC5)c6ccncc6; O=C(N2CCN(c1ccncc1)C
    C2)C(NC(=O)C(NC(=O)N5CCC(N4C(=O)Nc3c(ccc
    c3)C4)CC5)Cc6cc(Br)c(O)c(Br)c6)CCCCN    		 N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide;
    Olcegepant
    4422
    3N7
    ZINC000034054259    		 1 C18 H18 N8 InChI=1S/C18H18N8/c1-10-6
    -16(22-17-8-15(25-26-17)1
    1-2-3-11)23-18(20-10)21-1
    3-4-5-14-12(7-13)9-19-24-
    14/h4-9,11H,2-3H2,1H3,(H,
    19,24)(H3,20,21,22,23,25,
    26);
    IUWCYHHHQACRIT-UHFFFAOYSA-N    		 Cc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc5[nH]n
    cc5c4)n1; n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc
    5cc4cnnc4cc5; Cc1cc(nc(n1)Nc2ccc3c(c2)cn
    [nH]3)Nc4cc([nH]n4)C5CC5    		 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine
    4423
    3N8
    ZINC000002244021    		 35 C6 H5 F O2 InChI=1S/C6H5FO2/c7-4-1-2
    -5(8)6(9)3-4/h1-3,8-9H;
    NFWGQJUHSAGJBE-UHFFFAOYSA-N    		 c1cc(c(cc1F)O)O; Fc1cc(O)c(O)cc1; Oc1ccc
    (F)cc1O    		 4-fluorobenzene-1,2-diol
    4424
    3N9
    ZINC000221478592    		 1 C6 H5 F O4 InChI=1S/C6H5FO4/c7-4-1-2
    -5(8)6(9,3-4)11-10/h1-3,9
    -10H/t6-/m0/s1;
    PXCVJIFNQFIHTP-LURJTMIESA-N    		 C1=CC(=O)[C@@](C=C1F)(O)OO; OO[C@@]1(O)C
    =C(F)C=CC1=O; C1=CC(=O)C(C=C1F)(O)OO; FC
    1=CC(O)(OO)C(=O)C=C1; OO[C]1(O)C=C(F)C=C
    C1=O    		 (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
    4425
    3NA
    CHEMBL363387
    DB07063
    ZINC000000538652    		 1 C18 H11 F3 N2 O2 S InChI=1S/C18H11F3N2O2S/c1
    9-11-6-12(20)18-17(16(11)
    21)22-14(26-18)5-9-7-23(8
    -15(24)25)13-4-2-1-3-10(9
    )13/h1-4,6-7H,5,8H2,(H,24
    ,25);
    KYHVTMFADJNSGS-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s
    3)F)F)F; O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F
    )c(F)cc(F)c4s3; OC(=O)Cn1cc(Cc2sc3c(F)cc
    (F)c(F)c3n2)c4ccccc14    		 {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID;
    3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-ACETIC ACID
    4426
    3NB
    CHEMBL464852
    ZINC000044404292    		 1 C14 H20 O4 InChI=1S/C14H20O4/c1-2-3-
    4-5-6-7-11(15)10-8-12(16)
    14(18)13(17)9-10/h8-9,16-
    18H,2-7H2,1H3;
    XPNDSNQZWXZZAW-UHFFFAOYSA-N    		 CCCCCCCC(=O)c1cc(O)c(O)c(O)c1; CCCCCCCC(
    =O)c1cc(c(c(c1)O)O)O; O=C(c1cc(O)c(O)c(O
    )c1)CCCCCCC    		 1-(3,4,5-trihydroxyphenyl)octan-1-one
    4427
    3NC
    CHEMBL1222571
    ZINC000101362723    		 4 C16 H18 Cl N3 O2 InChI=1S/C16H18ClN3O2/c17
    -13-8-12-10(5-6-19-16(12)
    22)7-14(13)20-15(21)9-1-3
    -11(18)4-2-9/h5-9,11H,1-4
    ,18H2,(H,19,22)(H,20,21)/
    t9-,11+;
    WHXKGHDWNQPZNP-JGZJWPJOSA-N    		 N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c
    3cc2Cl; N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CN
    C(=O)c3cc2Cl; O=C(Nc2c(Cl)cc1c(C=CNC1=O)
    c2)C3CCC(N)CC3; c1c2c(cc(c1NC(=O)C3CCC(C
    C3)N)Cl)C(=O)NC=C2    		 cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
    4428
    3ND
    ZINC000058638587    		 3 C20 H17 Cl2 N3 O2 InChI=1S/C20H17Cl2N3O2/c2
    1-13-3-1-11(2-4-13)15-9-2
    3-10-16(15)20(27)25-18-7-
    12-5-6-24-19(26)14(12)8-1
    7(18)22/h1-4,6-8,15-16,23
    H,5,9-10H2,(H,25,27)/t15-
    ,16+/m0/s1;
    WWMMSIAGRVSGLG-JKSUJKDBSA-N    		 c1cc(ccc1C2CNCC2C(=O)Nc3cc4c(cc3Cl)C(=O)
    N=CC4)Cl; O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C
    4C(c3ccc(Cl)cc3)CNC4; c1cc(ccc1[C@@H]2CN
    C[C@H]2C(=O)Nc3cc4c(cc3Cl)C(=O)N=CC4)Cl;
    Clc1ccc(cc1)[CH]2CNC[CH]2C(=O)Nc3cc4CC=
    NC(=O)c4cc3Cl; Clc1ccc(cc1)[C@@H]2CNC[C@
    H]2C(=O)Nc3cc4CC=NC(=O)c4cc3Cl    		 (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
    4429
    3NE
    CHEMBL1230164
    ZINC000058638453    		 1 C14 H7 F6 N3 O InChI=1S/C14H7F6N3O/c15-1
    3(16,17)7-3-1-2-6(4-7)11-
    10-8(14(18,19)20)5-9(24)2
    1-12(10)23-22-11/h1-5H,(H
    2,21,22,23,24);
    YEINPIKXEQEWSU-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23
    )C(F)(F)F; c1cc(cc(c1)C(F)(F)F)c2c3c([nH
    ]n2)NC(=O)C=C3C(F)(F)F; FC(F)(F)c3cccc(c
    2nnc1NC(=O)C=C(c12)C(F)(F)F)c3    		 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
    4430
    3NF
    CHEMBL65543
    DB11102
    ZINC000000156395    		 1 C11 H13 N O4 InChI=1S/C11H13NO4/c1-7(1
    3)12-10(11(15)16)6-8-2-4-
    9(14)5-3-8/h2-5,10,14H,6H
    2,1H3,(H,12,13)(H,15,16)/
    t10-/m0/s1;
    CAHKINHBCWCHCF-JTQLQIEISA-N    		 O=C(O)C(NC(=O)C)Cc1ccc(O)cc1; CC(=O)NC(C
    c1ccc(cc1)O)C(=O)O; CC(=O)N[C@@H](Cc1ccc
    (cc1)O)C(=O)O; CC(=O)N[C@@H](Cc1ccc(O)cc
    1)C(O)=O; CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=
    O    		 N-acetyl-L-tyrosine
    4431
    3NG
    CHEMBL1230165
    DB15408
    ZINC000058638454    		 31 C19 H12 Cl N3 O2 InChI=1S/C19H12ClN3O2/c20
    -12-2-1-3-13(9-12)22-18-1
    5-6-7-21-10-16(15)14-5-4-
    11(19(24)25)8-17(14)23-18
    /h1-10H,(H,22,23)(H,24,25
    );
    MUOKSQABCJCOPU-UHFFFAOYSA-N    		 O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c
    4; c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)
    C(=O)O; OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c
    3)c4ccncc24    		 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
    4432
    3NH
    DB01824    		 2 C36 H43 N3 O7 InChI=1S/C36H43N3O7/c37-3
    4(42)46-31-18-25-13-7-8-1
    4-27(25)32(31)28-21-38-36
    (33(28)41,19-24-11-5-2-6-
    12-24)20-30(40)29(17-23-9
    -3-1-4-10-23)39-35(43)45-
    26-15-16-44-22-26/h1-14,2
    6,28-32,34,38,40,42H,15-2
    2,37H2,(H,39,43)/t26-,28-
    ,29-,30-,31+,32+,34-,36-/
    m0/s1;
    BYWKHOXUUACYRY-RJAVELRTSA-N    		 c1ccc(cc1)CC(C(CC2(C(=O)C(CN2)C3c4ccccc4
    CC3OC(N)O)Cc5ccccc5)O)NC(=O)OC6CCOC6; c1
    ccc(cc1)C[C@@H]([C@H](C[C@]2(C(=O)C(CN2)
    [C@H]3c4ccccc4C[C@H]3OC(N)O)Cc5ccccc5)O)
    NC(=O)OC6CCOC6; N[C@@H](O)O[C@@H]1Cc2ccc
    cc2[C@@H]1[C@@H]3CN[C@](C[C@H](O)[C@H](C
    c4ccccc4)NC(=O)O[C@H]5CCOC5)(Cc6ccccc6)C
    3=O; N[CH](O)O[CH]1Cc2ccccc2[CH]1[CH]3CN
    [C](C[CH](O)[CH](Cc4ccccc4)NC(=O)O[CH]5C
    COC5)(Cc6ccccc6)C3=O; O=C(OC1CCOC1)NC(Cc
    2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O
    )N)CN5)Cc6ccccc6    		 (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
    4433
    3NI    		 24 Ni InChI=1S/Ni/q+3;
    JDRCAGKFDGHRNQ-UHFFFAOYSA-N    		 [Ni+3] NICKEL (III) ION
    4434
    3NJ
    ZINC000221478670    		 2 C6 H3 F O3 InChI=1S/C6H3FO3/c7-4-1-2
    -5(8)10-6(9)3-4/h1-3H;
    MARYQJLDFKFFCO-UHFFFAOYSA-N    		 C1=CC(=O)OC(=O)C=C1F; FC1=CC(=O)OC(=O)C=
    C1; FC=1C=CC(=O)OC(=O)C=1    		 4-fluorooxepine-2,7-dione
    4435
    3NK
    ZINC000100770016    		 5 C15 H14 O3 InChI=1S/C15H14O3/c1-10(1
    6)7-15(17)13-4-3-12-9-14(
    18-2)6-5-11(12)8-13/h3-6,
    8-9H,7H2,1-2H3;
    HGXDFGVHMYOSDC-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)C(=O)CC(C)=O; CC(=O)CC
    (=O)c1ccc2cc(ccc2c1)OC    		 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
    4436
    3NL
    ZINC000219083663    		 1 C24 H23 Cl N8 O2 InChI=1S/C24H23ClN8O2/c25
    -21-6-1-2-7-22(21)31-24(3
    5)30-18-12-27-32(15-18)19
    -5-3-4-16(10-19)23(34)29-
    17-11-28-33(14-17)20-8-9-
    26-13-20/h1-7,10-12,14-15
    ,20,26H,8-9,13H2,(H,29,34
    )(H2,30,31,35)/t20-/m0/s1;
    IMARJVJNXLXPIX-FQEVSTJZSA-N    		 c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cccc(c3)C(=
    O)Nc4cnn(c4)[C@H]5CCNC5)Cl; Clc1ccccc1NC
    (=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4cnn(c4)[
    C@H]5CCNC5; c1ccc(c(c1)NC(=O)Nc2cnn(c2)c
    3cccc(c3)C(=O)Nc4cnn(c4)C5CCNC5)Cl; Clc1
    ccccc1NC(=O)Nc2cnn(c2)c3cccc(c3)C(=O)Nc4
    cnn(c4)[CH]5CCNC5; Clc1ccccc1NC(=O)Nc2cn
    (nc2)c3cccc(c3)C(=O)Nc4cn(nc4)C5CNCC5    		 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-4-yl}benzamide
    4437
    3NM
    ZINC000058631835    		 11 C7 H10 N O6 P S InChI=1S/C7H10NO6PS/c1-4-
    5(2-3-14-15(11,12)13)16-6
    (8-4)7(9)10/h2-3H2,1H3,(H
    ,9,10)(H2,11,12,13);
    XWECMAHAKFWYNV-UHFFFAOYSA-N    		 O=P(O)(O)OCCc1sc(nc1C)C(=O)O; Cc1c(sc(n1
    )C(=O)O)CCOP(=O)(O)O; Cc1nc(sc1CCO[P](O)
    (O)=O)C(O)=O    		 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
    4438
    3NP
    CHEMBL451226
    ZINC000000895862    		 11 C3 H5 N O4 InChI=1S/C3H5NO4/c5-3(6)1
    -2-4(7)8/h1-2H2,(H,5,6);
    WBLZUCOIBUDNBV-UHFFFAOYSA-N    		 C(C[N+](=O)[O-])C(=O)O; [O-][N+](=O)CCC(
    =O)O; OC(=O)CC[N+]([O-])=O    		 3-NITROPROPANOIC ACID
    4439
    3NQ
    CHEMBL4280255    		 4 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c1-23
    -10-8-20-17(19(23)6-5-18(
    23)15-4-3-11-25-14-15)13-
    22(26-28)21-12-16(27)7-9-
    24(20,21)2/h3-5,11,14,16-
    17,19-21,27-28H,6-10,12-1
    3H2,1-2H3/b26-22+/t16-,17
    -,19-,20-,21+,23+,24+/m0/
    s1;
    ZKFOPNLIHMQTMV-ZVWUODORSA-N    		 C[C@]12CC[C@@H](C[C@@H]1/C(=N/O)/C[C@@H]
    3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O;
    C[C@]12CC[C@H](O)C[C@@H]1/C(C[C@@H]3[C@
    @H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)=N/O;
    CC12CCC(CC1C(=NO)CC3C2CCC4(C3CC=C4c5ccc
    nc5)C)O; C[C]12CC[CH](O)C[CH]1C(C[CH]3[C
    H]2CC[C]4(C)[CH]3CC=C4c5cccnc5)=NO; O\N=
    C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CC
    C(O)CC34    		 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol
    4440
    3NR
    CHEMBL4209941    		 4 C25 H30 N2 O InChI=1S/C25H30N2O/c1-24-
    10-8-22-19(21(24)6-5-20(2
    4)16-4-3-11-27-15-16)12-1
    7(14-26)23-13-18(28)7-9-2
    5(22,23)2/h3-5,11,15,18-1
    9,21-22,28H,6-10,12-13H2,
    1-2H3/t18-,19-,21-,22-,24
    +,25+/m0/s1;
    XMYHDPOWFDNIDA-SQRYLOHGSA-N    		 C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C
    )[CH]3CC=C4c5cccnc5)C#N; C[C@]12CC[C@H](
    O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3
    CC=C4c5cccnc5)C#N; CC12CCC(CC1=C(CC3C2CC
    C4(C3CC=C4c5cccnc5)C)C#N)O; C[C@]12CC[C@
    @H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3C
    C=C4c5cccnc5)C)C#N)O; N#CC4=C1CC(O)CCC1(
    C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C    		 6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
    4441
    3NS
    ZINC000095921169    		 2 C21 H30 N4 O5 InChI=1S/C21H30N4O5/c1-13
    (2)16(21(30)24-15(12-26)1
    0-20(28)29)11-19(27)22-8-
    9-25-14(3)23-17-6-4-5-7-1
    8(17)25/h4-7,13,15-16,26H
    ,8-12H2,1-3H3,(H,22,27)(H
    ,24,30)(H,28,29)/t15-,16-
    /m0/s1;
    LAXUUUDZAVTGRW-HOTGVXAUSA-N    		 Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(C
    C(=O)O)CO; O=C(O)CC(NC(=O)C(C(C)C)CC(=O)
    NCCn1c2ccccc2nc1C)CO; Cc1nc2ccccc2n1CCNC
    (=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C
    O; CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C
    (=O)N[CH](CO)CC(O)=O; CC(C)[C@H](CC(=O)N
    CCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=
    O    		 (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid
    4442
    3NT
    CHEMBL114059
    ZINC000001700066    		 3 C7 H7 N O2 InChI=1S/C7H7NO2/c1-6-3-2
    -4-7(5-6)8(9)10/h2-5H,1H3;
    QZYHIOPPLUPUJF-UHFFFAOYSA-N    		 Cc1cccc(c1)[N+]([O-])=O; O=[N+]([O-])c1c
    ccc(c1)C; Cc1cccc(c1)[N+](=O)[O-]    		 3-NITROTOLUENE
    4443
    3NU
    CHEMBL1230169
    ZINC000058633320    		 1 C16 H24 N6 InChI=1S/C16H24N6/c1-11(2
    )15-13(10-18-21-15)14-4-7
    -17-16(20-14)19-12-5-8-22
    (3)9-6-12/h4,7,10-12H,5-6
    ,8-9H2,1-3H3,(H,18,21)(H,
    17,19,20);
    YVKZWLZGQQCODL-UHFFFAOYSA-N    		 n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3; CC(C
    )c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2; CC(C)
    c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C    		 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine;
    4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
    4444
    3NV
    CHEMBL1230170
    ZINC000058660608    		 1 C19 H23 Cl N8 InChI=1S/C19H23ClN8/c1-12
    (2)17-16(18(20)27-26-17)1
    4-5-6-22-19(24-14)25-15-4
    -3-13(11-23-15)28-9-7-21-
    8-10-28/h3-6,11-12,21H,7-
    10H2,1-2H3,(H,26,27)(H,22
    ,23,24,25);
    ZGJLAVYYTJNBMN-UHFFFAOYSA-N    		 CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4C
    CNCC4)n2; CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2
    )Nc3ccc(cn3)N4CCNCC4; Clc4c(c1nc(ncc1)Nc
    3ncc(N2CCNCC2)cc3)c(nn4)C(C)C    		 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine;
    4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine
    4445
    3NW
    CHEMBL1230171
    ZINC000058650329    		 1 C24 H34 N8 O S InChI=1S/C24H34N8OS/c1-6-
    25-23(33)27-14-17-9-7-8-1
    0-18(17)19-13-20(21-15-28
    -24(34-21)29-16(2)3)31-22
    (30-19)26-11-12-32(4)5/h7
    -10,13,15-16H,6,11-12,14H
    2,1-5H3,(H,28,29)(H2,25,2
    7,33)(H,26,30,31);
    JQWPDTBHOVYRPB-UHFFFAOYSA-N    		 CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3
    sc(NC(C)C)nc3; CCNC(=O)NCc1ccccc1c2cc(nc
    (n2)NCCN(C)C)c3cnc(s3)NC(C)C; O=C(NCC)NC
    c1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(
    C)C    		 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
    4446
    3NX
    CHEMBL4210141    		 4 C25 H32 N2 O2 InChI=1S/C25H32N2O2/c1-24
    -10-8-21-17(20(24)6-5-19(
    24)15-4-3-11-27-14-15)13-
    18(23(26)29)22-12-16(28)7
    -9-25(21,22)2/h3-5,11,14,
    16-17,20-21,28H,6-10,12-1
    3H2,1-2H3,(H2,26,29)/t16-
    ,17-,20-,21-,24+,25+/m0/s
    1;
    CPGOQTKJUPLDPD-ACAUBTHISA-N    		 C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC
    [C@@]4(C)[C@H]3CC=C4c5cccnc5)C(N)=O; O=C
    (N)C4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=C
    CC3C5C4)C; C[C]12CC[CH](O)CC1=C(C[CH]3[C
    H]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C(N)=O; C
    C12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C
    )C(=O)N)O; C[C@]12CC[C@@H](CC1=C(C[C@@H]
    3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C(
    =O)N)O    		 3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
    4447
    3NY
    CHEMBL1414349
    ZINC000005425432    		 14 C6 H4 N4 O2 InChI=1S/C6H4N4O2/c11-10(
    12)4-1-2-5-6(3-4)8-9-7-5/
    h1-3H,(H,7,8,9);
    AOCDQWRMYHJTMY-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc2[nH]nnc2c1; [O-][N+](=
    O)c1cc2nnnc2cc1; c1cc2c(cc1[N+](=O)[O-])
    nn[nH]2    		 5-nitro-1H-benzotriazole
    4448
    3NZ
    ZINC000098208462    		 1 C20 H25 N7 O5 InChI=1S/C20H25N7O5/c1-31
    -11-4-2-10(3-5-11)6-12(21
    )19(30)26-14-13(7-28)32-2
    0(16(14)29)27-9-25-15-17(
    22)23-8-24-18(15)27/h2-5,
    8-9,12-14,16,20,28-29H,6-
    7,21H2,1H3,(H,26,30)(H2,2
    2,23,24)/t12-,13+,14+,16+
    ,20+/m0/s1;
    FEUXXQHFLIJGOX-GJIZYBQMSA-N    		 COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O)[CH](O
    [CH]2CO)n3cnc4c(N)ncnc34)cc1; O=C(NC3C(O
    C(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc4ccc(OC)
    cc4; COc1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3c
    nc4c3ncnc4N)CO)N; COc1ccc(cc1)C[C@@H](C(
    =O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c
    3ncnc4N)CO)N; COc1ccc(C[C@H](N)C(=O)N[C@
    H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(N)
    ncnc34)cc1    		 3'-deoxy-3'-[(O-methyl-L-tyrosyl)amino]adenosine
    4449
    3O0
    CHEMBL1614763
    ZINC000001398640    		 1 C16 H11 Cl N4 O3 S InChI=1S/C16H11ClN4O3S/c1
    7-10-4-6-11(7-5-10)19-16-
    20-15(18)14(25-16)13(22)9
    -2-1-3-12(8-9)21(23)24/h1
    -8H,18H2,(H,19,20);
    YQRVBHMYUSGXHL-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)N
    c3ccc(cc3)Cl)N; [O-][N+](=O)c1cccc(c1)C(
    =O)c2sc(nc2N)Nc3ccc(Cl)cc3; Nc1nc(Nc2ccc
    (Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O    		 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
    4450
    3O1
    CHEMBL3359166
    ZINC000215713355    		 1 C15 H24 N2 O5 S InChI=1S/C15H24N2O5S/c1-1
    5(2,3)22-14(18)17-10-4-5-
    11-21-12-6-8-13(9-7-12)23
    (16,19)20/h6-9H,4-5,10-11
    H2,1-3H3,(H,17,18)(H2,16,
    19,20);
    ULDQAZFJSXNRJO-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
    ; CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=
    O)=O; CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O
    )(=O)N    		 tert-butyl 4-(4-sulfamoylphenoxy)butylcarbamate;
    tert-butyl 6-(4-sulfamoylphenoxy)hexylcarbamate
    4451
    3O2
    CHEMBL1771216
    ZINC000071341734    		 4 C26 H31 F3 N6 O7 S InChI=1S/C26H31F3N6O7S/c1
    -40-18-16-34-14-11-25(12-
    15-34,24(36)32-37)43(38,3
    9)22-9-7-20(8-10-22)41-17
    -2-13-35-31-23(30-33-35)1
    9-3-5-21(6-4-19)42-26(27,
    28)29/h3-10,37H,2,11-18H2
    ,1H3,(H,32,36);
    MTRATHZFTCSGDT-UHFFFAOYSA-N    		 O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OC
    CCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4; COCC
    N1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OC
    CCn3nc(nn3)c4ccc(cc4)OC(F)(F)F; COCCN1CC
    C(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nn
    c(n3)c4ccc(OC(F)(F)F)cc4)cc2    		 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
    4452
    3O3
    ZINC000066166244    		 2 C9 H16 N2 O6 InChI=1S/C9H16N2O6/c10-5(
    8(14)15)3-4-11-6(9(16)17)
    1-2-7(12)13/h5-6,11H,1-4,
    10H2,(H,12,13)(H,14,15)(H
    ,16,17)/t5-,6-/m0/s1;
    VTEXNADNTYNYRI-WDSKDSINSA-N    		 N[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
    ; O=C(O)C(NCCC(N)C(=O)O)CCC(=O)O; C(CC(=
    O)O)C(C(=O)O)NCCC(C(=O)O)N; N[CH](CCN[CH
    ](CCC(O)=O)C(O)=O)C(O)=O; C(CC(=O)O)[C@@
    H](C(=O)O)NCC[C@@H](C(=O)O)N    		 N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
    4453
    3O4
    CHEMBL1077458
    ZINC000049052277    		 4 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-16
    (28)24-18-4-2-17(3-5-18)2
    1-10-11-23-22(26-21)25-19
    -6-8-20(9-7-19)27-12-14-2
    9-15-13-27/h2-11H,12-15H2
    ,1H3,(H,24,28)(H,23,25,26
    );
    RMBHIVQOFNFWFU-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3
    )cc4)C; CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3cc
    c(cc3)N4CCOCC4; CC(=O)Nc1ccc(cc1)c2ccnc(
    Nc3ccc(cc3)N4CCOCC4)n2    		 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
    4454
    3O5
    CHEMBL3558697
    ZINC000145009167    		 2 C10 H16 N2 O3 S InChI=1S/C10H16N2O3S/c11-
    7-1-2-8-15-9-3-5-10(6-4-9
    )16(12,13)14/h3-6H,1-2,7-
    8,11H2,(H2,12,13,14);
    FRXJBOBSXLTMJW-UHFFFAOYSA-N    		 NCCCCOc1ccc(cc1)[S](N)(=O)=O; O=S(=O)(N)
    c1ccc(OCCCCN)cc1; c1cc(ccc1OCCCCN)S(=O)(
    =O)N    		 4-(4-sulfamoyl-phenoxy)-butylammonium;
    4-(4-aminobutoxy)benzenesulfonamide
    4455
    3O6
    CHEMBL579640
    ZINC000001030364    		 2 C18 H13 F5 N4 O InChI=1S/C18H13F5N4O/c1-2
    7-16(25-17(28)24-13-8-6-1
    2(20)7-9-13)14(15(26-27)1
    8(21,22)23)10-2-4-11(19)5
    -3-10/h2-9H,1H3,(H2,24,25
    ,28);
    BJWCFFZTMUBHLH-UHFFFAOYSA-N    		 Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3
    )C(F)(F)F; Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc
    2)F)NC(=O)Nc3ccc(cc3)F; FC(F)(F)c2nn(c(c
    2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C    		 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
    4456
    3O7
    CHEMBL5201761
    ZINC000003875542    		 1 C14 H8 O6 InChI=1S/C14H8O6/c15-5-1-
    2-6(16)10-9(5)13(19)11-7(
    17)3-4-8(18)12(11)14(10)2
    0/h1-4,15-18H;
    SOGCSKLTQHBFLP-UHFFFAOYSA-N    		 c1cc(c2c(c1O)C(=O)c3c(ccc(c3C2=O)O)O)O;
    Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12;
    O=C2c1c(c(O)ccc1O)C(=O)c3c2c(O)ccc3O    		 1,4,5,8-tetrahydroxyanthracene-9,10-dione;
    1,4,5,8-Tetrahydroxy anthraquinone
    4457
    3O8
    CHEMBL574167
    ZINC000039471307    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c19-9
    -1-2-10(21-6-5-20-7-8-22)
    14-13(9)17(25)15-11(23)3-
    4-12(24)16(15)18(14)26/h1
    -4,20-24H,5-8,19H2;
    NBSLQRRHRCDIHJ-UHFFFAOYSA-N    		 c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCC
    NCCO; Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)
    c3C(=O)c12; O=C2c1c(c(NCCNCCO)ccc1N)C(=O
    )c3c2c(O)ccc3O    		 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
    4458
    3OA
    ZINC000005387082    		 1 C22 H26 N2 O8 InChI=1S/C22H26N2O8/c25-7
    -11-31-9-5-23-13-1-2-14(2
    4-6-10-32-12-8-26)18-17(1
    3)21(29)19-15(27)3-4-16(2
    8)20(19)22(18)30/h1-4,23-
    28H,5-12H2;
    PMHSWCVRSMQFMZ-UHFFFAOYSA-N    		 OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)
    c3C(=O)c12; c1cc(c2c(c1NCCOCCO)C(=O)c3c(
    ccc(c3C2=O)O)O)NCCOCCO; O=C2c1c(c(NCCOCC
    O)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O    		 1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
    4459
    3OB
    CHEMBL1230172
    ZINC000058660612    		 1 C25 H23 Cl N4 O3 InChI=1S/C25H23ClN4O3/c1-
    29(2)24-22(33-21-10-16(14
    -27)9-19(26)11-21)12-20(2
    8-25(24)32)13-23(31)30-8-
    7-17-5-3-4-6-18(17)15-30/
    h3-6,9-12H,7-8,13,15H2,1-
    2H3,(H,28,32);
    CLCCLHPVIUSCJF-UHFFFAOYSA-N    		 CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2
    )Oc4cc(cc(c4)Cl)C#N; CN(C)C1=C(Oc2cc(Cl)
    cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O
    ; O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(
    N2)CC(=O)N4Cc3ccccc3CC4    		 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile
    4460
    3OC
    ZINC000005019352    		 4 C7 H10 O3 InChI=1S/C7H10O3/c8-6-3-1
    -2-5(4-6)7(9)10/h5H,1-4H2
    ,(H,9,10)/t5-/m1/s1;
    WATQNARHYZXAGY-RXMQYKEDSA-N    		 C1C[C@H](CC(=O)C1)C(=O)O; C1CC(CC(=O)C1)
    C(=O)O; OC(=O)[CH]1CCCC(=O)C1; OC(=O)[C@
    @H]1CCCC(=O)C1; O=C(O)C1CC(=O)CCC1    		 (1R)-3-oxocyclohexanecarboxylic acid
    4461
    3OD
    ZINC000016052100    		 1 C17 H25 N5 O15 P2 InChI=1S/C17H25N5O15P2/c1
    -6(23)34-13-8(36-17(27)12
    (13)26)3-33-39(30,31)37-3
    8(28,29)32-2-7-10(24)11(2
    5)16(35-7)22-5-21-9-14(18
    )19-4-20-15(9)22/h4-5,7-8
    ,10-13,16-17,24-27H,2-3H2
    ,1H3,(H,28,29)(H,30,31)(H
    2,18,19,20)/t7-,8+,10-,11
    -,12-,13-,16-,17+/m1/s1;
    HNHCIVXQBMBKPQ-ARMUENPQSA-N    		 CC(=O)O[CH]1[CH](O)[CH](O)O[CH]1CO[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34; O=P(O)(OCC3OC(n1c2nc
    nc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O
    )C4OC(=O)C; CC(=O)O[C@@H]1[C@@H](O[C@@H]
    ([C@@H]1O)O)CO[P@](=O)(O)O[P@@](=O)(O)OC
    [C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncn
    c4N)O)O; CC(=O)O[C@H]1[C@@H](O)[C@@H](O)
    O[C@H]1CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]
    2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc3
    4; CC(=O)OC1C(OC(C1O)O)COP(=O)(O)OP(=O)(
    O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
    4462
    3OE
    CHEMBL1269196
    ZINC000064512335    		 4 C34 H37 N3 O5 S InChI=1S/C34H37N3O5S/c1-2
    3-19-20-43-30(23)21-35-33
    (40)29(18-13-25-9-5-3-6-1
    0-25)36-34(41)31(24(2)38)
    37-32(39)27-14-16-28(17-1
    5-27)42-22-26-11-7-4-8-12
    -26/h3-12,14-17,19-20,24,
    29,31,38H,13,18,21-22H2,1
    -2H3,(H,35,40)(H,36,41)(H
    ,37,39)/t24-,29+,31+/m1/s
    1;
    ARBUDFCHDYTBDG-AVKNQKEWSA-N    		 C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)
    C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C; C
    c1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O
    )NC(=O)c3ccc(cc3)OCc4ccccc4; O=C(c2ccc(O
    Cc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C
    )CCc4ccccc4)C(O)C; Cc1ccsc1CNC(=O)[C@H](
    CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)
    c3ccc(cc3)OCc4ccccc4; C[C@@H](O)[C@H](NC
    (=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC
    c3ccccc3)C(=O)NCc4sccc4C    		 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
    4463
    3OF    		 0 Fe H4 O2 InChI=1/Fe.2H2O/h;2*1H2/q
    +3;;/rFeH4O2/c2-1-3/h2-3H
    2/q+3;
    SZDOSDXWAOBQFH-SWXSXKEPAZ    		 O|[Fe+3]|O; [OH2][Fe+3][OH2] HYDRATED FE (III) ION, 2 WATERS COORDINATED
    4464
    3OG
    ZINC000058632039    		 2 C18 H32 O4 InChI=1S/C18H32O4/c1-3-4-
    5-6-7-8-9-10-12-16(21-15(
    2)19)17-13-11-14-18(20)22
    -17/h16-17H,3-14H2,1-2H3/
    t16-,17+/m0/s1;
    SPOXUSGCKOQPRB-DLBZAZTESA-N    		 O=C1OC(C(OC(=O)C)CCCCCCCCCC)CCC1; CCCCCC
    CCCCC(C1CCCC(=O)O1)OC(=O)C; CCCCCCCCCC[C
    @H](OC(C)=O)[C@H]1CCCC(=O)O1; CCCCCCCCCC
    [C@@H]([C@H]1CCCC(=O)O1)OC(=O)C; CCCCCCC
    CCC[CH](OC(C)=O)[CH]1CCCC(=O)O1    		 (1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acetate;
    (5R,6S)-6-acetoy-5-hexadecanolide
    4465
    3OH
    CHEMBL1205969
    DB03688
    ZINC000000895452    		 23 C3 H6 O3 InChI=1S/C3H6O3/c4-2-1-3(
    5)6/h4H,1-2H2,(H,5,6);
    ALRHLSYJTWAHJZ-UHFFFAOYSA-N    		 OCCC(O)=O; O=C(O)CCO; C(CO)C(=O)O 3-HYDROXY-PROPANOIC ACID
    4466
    3OJ
    CHEMBL4467344
    DB16039    		 1 C15 H9 B N2 O3 InChI=1S/C15H9BN2O3/c17-7
    -10-1-2-13(5-11(10)8-18)2
    1-14-3-4-15-12(6-14)9-20-
    16(15)19/h1-6,19H,9H2;
    UBMGTTRDNUKZMT-UHFFFAOYSA-N    		 OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12; B1(
    c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O; N#Cc
    3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N    		 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
    4467
    3OK
    CHEMBL1979181
    ZINC000005117117    		 1 C18 H20 N4 O4 InChI=1S/C18H20N4O4/c19-5
    -7-21-9-1-2-10(22-8-6-20)
    14-13(9)17(25)15-11(23)3-
    4-12(24)16(15)18(14)26/h1
    -4,21-24H,5-8,19-20H2;
    CLVFWRBVFBUDQU-UHFFFAOYSA-N    		 c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)
    NCCN; O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c
    (O)ccc3O; NCCNc1ccc(NCCN)c2C(=O)c3c(O)cc
    c(O)c3C(=O)c12    		 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
    4468
    3OL
    CHEMBL1230177
    ZINC000001562157    		 4 C8 H16 O InChI=1S/C8H16O/c1-3-5-6-
    7-8(9)4-2/h4,8-9H,2-3,5-7
    H2,1H3/t8-/m0/s1;
    VSMOENVRRABVKN-QMMMGPOBSA-N    		 CCCCC[C@H](C=C)O; CCCCC[CH](O)C=C; OC(/C
    =C)CCCCC; CCCCCC(C=C)O; CCCCC[C@@H](O)C=
    C    		 (3R)-oct-1-en-3-ol
    4469
    3OM
    DB03025
    ZINC000002026960    		 1 C8 H16 O InChI=1S/C8H16O/c1-3-5-6-
    7-8(9)4-2/h4,8-9H,2-3,5-7
    H2,1H3/t8-/m1/s1;
    VSMOENVRRABVKN-MRVPVSSYSA-N    		 CCCCC[C@@H](C=C)O; CCCCC[CH](O)C=C; OC(/
    C=C)CCCCC; CCCCC[C@H](O)C=C; CCCCCC(C=C)
    O    		 (3S)-1-octen-3-ol
    4470
    3ON
    DB02253
    ZINC000012501797    		 4 C30 H42 O2 InChI=1S/C30H42O2/c1-23(1
    2-8-9-13-24(2)15-11-17-26
    (4)22-31)14-10-16-25(3)18
    -19-29-27(5)20-28(32)21-3
    0(29,6)7/h8-19,28,31-32H,
    20-22H2,1-7H3/b9-8+,14-10
    +,15-11+,19-18+,23-12-,24
    -13-,25-16+,26-17+/t28-/m
    1/s1;
    FNAJVVMDXCOSFY-VFGOXHQXSA-N    		 OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C
    \C=C(/C)CO)C)C)C)C(C)(C)C1)C; CC1=C(C(CC
    (C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C
    (C)CO)C)C; C\C(CO)=C/C=C/C(C)=C\C=C\C=C(
    C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C
    )C; CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\
    C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\
    C; CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=
    CC1=C(C)C[CH](O)CC1(C)C    		 (3R)-3-HYDROXY-8'-APOCAROTENOL;
    (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
    4471
    3OO
    CHEMBL4172977
    ZINC000212414581    		 2 C14 H21 Br N2 O InChI=1S/C14H21BrN2O/c1-1
    4(2,3)17-9-5-8-16-13(18)1
    1-6-4-7-12(15)10-11/h4,6-
    7,10,17H,5,8-9H2,1-3H3,(H
    ,16,18);
    XUFUVCIZFNREBI-UHFFFAOYSA-N    		 O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C; CC(C)(C)
    NCCCNC(=O)c1cccc(c1)Br; CC(C)(C)NCCCNC(=
    O)c1cccc(Br)c1    		 3-bromo-N-[3-(tert-butylamino)propyl]benzamide
    4472
    3OP
    CHEMBL117680    		 1 C10 H8 N2 O InChI=1S/C10H8N2O/c1-3-9(
    7-11-5-1)13-10-4-2-6-12-8
    -10/h1-8H;
    VZUJTDYSGISPLP-UHFFFAOYSA-N    		 c1cc(cnc1)Oc2cccnc2; O(c1cccnc1)c2cccnc2
    ; O(c1cnccc1)c2cccnc2    		 3,3'-oxydipyridine
    4473
    3OQ
    ZINC000068267190    		 5 C18 H15 F4 N O3 S InChI=1S/C18H15F4NO3S/c1-
    17(24,18(20,21)22)14-3-5-
    15(6-4-14)27(25,26)16-7-2
    -12(11-23)10-13(16)8-9-19
    /h2-7,10,24H,8-9H2,1H3/t1
    7-/m0/s1;
    HRHAWLGWRWLWQL-KRWDZBQOSA-N    		 CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(
    C(F)(F)F)O; C[C@](O)(c1ccc(cc1)[S](=O)(=
    O)c2ccc(cc2CCF)C#N)C(F)(F)F; O=S(=O)(c1c
    cc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF;
    C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2C
    CF)C#N)C(F)(F)F; C[C@](c1ccc(cc1)S(=O)(=
    O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O    		 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
    4474
    3OR
    CHEMBL1614766
    DB12933
    ZINC000043103796    		 1 C20 H19 F3 I N3 O5 InChI=1S/C20H19F3IN3O5/c2
    1-14-9-12(24)3-4-15(14)25
    -19-13(20(30)26-31-7-5-28
    )8-11(17(22)18(19)23)10-2
    7-16(29)2-1-6-32-27/h3-4,
    8-9,25,28H,1-2,5-7,10H2,(
    H,26,30);
    FIMYFEGKMOCQKT-UHFFFAOYSA-N    		 Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F
    )CN3OCCCC3=O; OCCONC(=O)c1cc(CN2OCCCC2=O
    )c(F)c(F)c1Nc3ccc(I)cc3F; c1cc(c(cc1I)F)
    Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO    		 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
    4475
    3OS
    CHEMBL1684486
    ZINC000066073625    		 1 C20 H18 F3 N3 O5 InChI=1S/C20H18F3N3O5/c1-
    2-12-3-4-16(15(21)9-12)25
    -19-14(20(29)26-31-8-6-28
    )10-13(17(22)18(19)23)11-
    24-30-7-5-27/h1,3-4,9-11,
    25,27-28H,5-8H2,(H,26,29)
    /b24-11+;
    NLXYHBBGDADWQY-BHGWPJFGSA-N    		 C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)
    C(=O)NOCCO; OCCONC(=O)c1cc(\C=N\OCCO)c(F
    )c(F)c1Nc2ccc(cc2F)C#C; O=C(NOCCO)c1c(c(
    F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F; OC
    CONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc
    2F)C#C    		 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide
    4476
    3OT
    CHEMBL4103593
    ZINC000263621360    		 2 C29 H31 N3 O3 InChI=1S/C29H31N3O3/c1-34
    -28-21-23(8-5-9-27(28)33)
    24-11-12-26-25(20-24)30-2
    9(13-10-22-6-3-2-4-7-22)3
    2(26)15-14-31-16-18-35-19
    -17-31/h2-9,11-12,20-21H,
    10,13-19H2,1H3;
    ZSTNBLSPAMZIQD-UHFFFAOYSA-N    		 COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(C
    Cc5ccccc5)nc3c2; O=C1C=CC=C(C=C1OC)c2cc3
    nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5; COC1=C
    C(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)C
    Cc5ccccc5    		 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
    4477
    3OU
    CHEMBL4116421
    ZINC000068149988    		 1 C34 H36 N6 O5 InChI=1S/C34H36N6O5/c1-37
    (2)25-8-9-27-22(17-25)11-
    12-40(33(27)43)30-6-4-5-2
    6(28(30)21-41)24-18-29(34
    (44)38(3)20-24)36-31-10-7
    -23(19-35-31)32(42)39-13-
    15-45-16-14-39/h4-10,17-2
    0,41H,11-16,21H2,1-3H3,(H
    ,35,36);
    SJBGHIGDLWCJIO-UHFFFAOYSA-N    		 CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3
    )c4cccc(c4CO)N5CCc6cc(ccc6C5=O)N(C)C; O=
    C(c1ccc(nc1)NC5=CC(c4cccc(N3C(=O)c2ccc(N
    (C)C)cc2CC3)c4CO)=CN(C5=O)C)N6CCOCC6; CN
    (C)c1ccc2C(=O)N(CCc2c1)c3cccc(c3CO)C4=CN
    (C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6    		 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one
    4478
    3OV
    CHEMBL3358339
    ZINC000116946601    		 1 C34 H33 F N6 O5 InChI=1S/C34H33FN6O5/c1-3
    8(2)24-15-21-9-10-41(34(4
    5)31(21)27(35)17-24)29-6-
    4-5-25(26(29)20-42)23-16-
    28(33(44)39(3)19-23)37-30
    -8-7-22(18-36-30)32(43)40
    -11-13-46-14-12-40/h4-10,
    15-19,42H,11-14,20H2,1-3H
    3,(H,36,37);
    PCVMXQPADBQRFE-UHFFFAOYSA-N    		 CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO
    )C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CC
    OCC6; CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3
    CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F
    )N(C)C; O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=
    Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)
    N6CCOCC6    		 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
    4479
    3OW
    ZINC000058632041    		 1 C37 H48 N4 O7 S InChI=1S/C37H48N4O7S/c1-2
    3(2)20-38-37(45)31(24(3)4
    )19-33(42)32-22-48-21-25-
    11-10-14-27(15-25)34(26-1
    2-8-7-9-13-26)40-36(44)29
    -16-28(35(43)39-32)17-30(
    18-29)41(5)49(6,46)47/h7-
    18,23-24,31-34,42H,19-22H
    2,1-6H3,(H,38,45)(H,39,43
    )(H,40,44)/t31-,32-,33-,3
    4-/m0/s1;
    NUOROLSRIMMSEX-CUPIEXAXSA-N    		 CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2
    cccc(c2)[C@@H](NC(=O)c3cc(cc(c3)C(=O)N1)
    N(C)[S](C)(=O)=O)c4ccccc4)C(C)C; CC(C)CN
    C(=O)[CH](C[CH](O)[CH]1COCc2cccc(c2)[CH]
    (NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)
    =O)c4ccccc4)C(C)C; CC(C)CNC(=O)C(CC(C1CO
    Cc2cccc(c2)C(NC(=O)c3cc(cc(c3)N(C)S(=O)(
    =O)C)C(=O)N1)c4ccccc4)O)C(C)C; CC(C)CNC(
    =O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[C
    @@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=
    O)N1)c4ccccc4)O)C(C)C; O=C(NCC(C)C)C(C(C
    )C)CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccc
    cc2)c3cccc(c3)COC4)N(C)S(=O)(=O)C
    4480
    3OX
    ZINC000058632044    		 1 C37 H48 N4 O7 S InChI=1S/C37H48N4O7S/c1-2
    3(2)20-38-37(45)31(24(3)4
    )19-33(42)32-22-48-21-25-
    11-10-14-27(15-25)34(26-1
    2-8-7-9-13-26)40-36(44)29
    -16-28(35(43)39-32)17-30(
    18-29)41(5)49(6,46)47/h7-
    18,23-24,31-34,42H,19-22H
    2,1-6H3,(H,38,45)(H,39,43
    )(H,40,44)/t31-,32-,33-,3
    4+/m0/s1;
    NUOROLSRIMMSEX-GZXHTMMISA-N    		 CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2
    cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N
    (C)[S](C)(=O)=O)c4ccccc4)C(C)C; CC(C)CNC
    (=O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[
    C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=
    O)N1)c4ccccc4)O)C(C)C; CC(C)CNC(=O)[CH](
    C[CH](O)[CH]1COCc2cccc(c2)[CH](NC(=O)c3c
    c(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc
    4)C(C)C; CC(C)CNC(=O)C(CC(C1COCc2cccc(c2
    )C(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)
    N1)c4ccccc4)O)C(C)C; O=C(NCC(C)C)C(C(C)C
    )CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccccc
    2)c3cccc(c3)COC4)N(C)S(=O)(=O)C
    4481
    3OY
    ZINC000058632050    		 0 C29 H34 Br N5 O7 S InChI=1S/C29H34BrN5O7S/c1
    -4-18-14-29(18,28(39)34-4
    3(40,41)21-8-9-21)33-25(3
    7)23-13-20(15-35(23)27(38
    )16(3)32-24(36)5-2)42-26-
    22-12-19(30)7-6-17(22)10-
    11-31-26/h4,6-7,10-12,16,
    18,20-21,23H,1,5,8-9,13-1
    5H2,2-3H3,(H,32,36)(H,33,
    37)(H,34,39)/t16-,18-,20-
    ,23+,29-/m1/s1;
    UASANAAIVKZTRJ-FLRFPRABSA-N    		 CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(
    =O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3C
    C3)Oc4c5cc(ccc5ccn4)Br; O=C(N5C(C(=O)NC2
    (C(=O)NS(=O)(=O)C1CC1)CC2\C=C)CC(Oc3nccc
    4c3cc(Br)cc4)C5)C(NC(=O)CC)C; CCC(=O)NC(
    C)C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=
    O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br; CCC(=O)
    N[CH](C)C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[
    CH]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5c
    cc(Br)cc45; CCC(=O)N[C@H](C)C(=O)N1C[C@@
    H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N
    [S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45    		 N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide
    4482
    3OZ
    ZINC000064479696    		 1 C25 H22 Cl2 N2 O4 InChI=1S/C25H22Cl2N2O4/c1
    -15-10-16(6-9-22(15)33-14
    -23(30)31)12-29-13-17-4-2
    -3-5-19(17)24(29)25(32)28
    -21-8-7-18(26)11-20(21)27
    /h2-11,24H,12-14H2,1H3,(H
    ,28,32)(H,30,31)/t24-/m0/
    s1;
    MRCUMHGGUAFXSG-DEOSSOPVSA-N    		 Cc1cc(ccc1OCC(=O)O)CN2Cc3ccccc3C2C(=O)Nc
    4ccc(cc4Cl)Cl; Cc1cc(CN2Cc3ccccc3[CH]2C(
    =O)Nc4ccc(Cl)cc4Cl)ccc1OCC(O)=O; Cc1cc(c
    cc1OCC(=O)O)C[N@@]2Cc3ccccc3[C@H]2C(=O)N
    c4ccc(cc4Cl)Cl; Clc1ccc(c(Cl)c1)NC(=O)C3
    c2ccccc2CN3Cc4ccc(OCC(=O)O)c(c4)C; Cc1cc
    (CN2Cc3ccccc3[C@H]2C(=O)Nc4ccc(Cl)cc4Cl)
    ccc1OCC(O)=O    		 [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro-2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
    4483
    3P0
    CHEMBL3358341
    ZINC000116940301    		 1 C36 H38 F N7 O3 InChI=1S/C36H38FN7O3/c1-3
    6(2,22-38)25-16-23-10-11-
    44(35(47)33(23)29(37)18-2
    5)31-7-5-6-27(28(31)21-45
    )24-17-30(34(46)42(4)20-2
    4)40-32-9-8-26(19-39-32)4
    3-14-12-41(3)13-15-43/h5-
    9,16-20,45H,10-15,21H2,1-
    4H3,(H,39,40);
    AGMLIXLHTZGRPZ-UHFFFAOYSA-N    		 CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3ccc
    c(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN
    (CC6)C)C; N#CC(c5cc(F)c6C(=O)N(c1cccc(c1
    CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC
    3)cc4)CCc6c5)(C)C; CN1CCN(CC1)c2ccc(NC3=
    CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=
    O)C(C)(C)C#N)c4CO)nc2    		 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
    4484
    3P1
    CHEMBL1614768
    ZINC000064490880    		 3 C20 H21 N7 O4 InChI=1S/C20H21N7O4/c21-1
    7-14-18(24-9-23-17)27(19-
    16(30)15(29)13(8-28)31-19
    )20(26-14)22-7-11-6-5-10-
    3-1-2-4-12(10)25-11/h1-6,
    9,13,15-16,19,28-30H,7-8H
    2,(H,22,26)(H2,21,23,24)/
    t13-,15-,16-,19-/m1/s1;
    NAHSCHKAPXMNFP-NVQRDWNXSA-N    		 c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(
    C(O5)CO)O)O)N; Nc1ncnc2n([CH]3O[CH](CO)[
    CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12; c1
    ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C
    @@H]([C@@H]([C@H](O5)CO)O)O)N; Nc1ncnc2n
    ([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc
    4ccc5ccccc5n4)nc12    		 8-[(quinolin-2-ylmethyl)amino]adenosine
    4485
    3P2
    CHEMBL3356559
    ZINC000223256723    		 1 C21 H23 N5 O InChI=1S/C21H23N5O/c1-13-
    18(14(2)27-25-13)15-6-8-1
    6(9-7-15)19-20(24-21(3,4)
    5)26-11-10-22-12-17(26)23
    -19/h6-12,24H,1-5H3;
    YXPVTKHEWGXKEY-UHFFFAOYSA-N    		 n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3
    C)C)cc4; Cc1c(c(on1)C)c2ccc(cc2)c3c(n4cc
    ncc4n3)NC(C)(C)C; Cc1onc(C)c1c2ccc(cc2)c
    3nc4cnccn4c3NC(C)(C)C    		 N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
    4486
    3P3
    CHEMBL1230182
    ZINC000003818661    		 7 C21 H18 N2 O4 InChI=1S/C21H18N2O4/c1-15
    (24)19(21(26)23-27)22-20(
    25)18-13-11-17(12-14-18)1
    0-6-5-9-16-7-3-2-4-8-16/h
    2-4,7-8,11-15,19,24,27H,1
    H3,(H,22,25)(H,23,26)/t15
    -,19+/m1/s1;
    VUYMSCCEGRLBAF-BEFAXECRSA-N    		 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#
    CC#Cc2ccccc2)O; C[C@@H](O)[C@H](NC(=O)c1
    ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO; O=C(NC(C
    (=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2; C
    C(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2cccc
    c2)O; C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#
    Cc2ccccc2)C(=O)NO    		 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
    4487
    3P4
    ZINC000103526356    		 1 C23 H29 N6 O3 InChI=1S/C23H28N6O3/c1-5-
    8-9-32-23-17(10-15(11-24-
    23)14(4)30)21-25-19-18(6-
    2)29(16-12-28(7-3)13-16)2
    7-20(19)22(31)26-21/h5,10
    -11,16H,1,4,6-9,12-13H2,2
    -3H3,(H2,25,26,30,31)/p+1;
    XQNNCUVRTZCFFZ-UHFFFAOYSA-O    		 CCc1c2c([nH][n+]1C3CN(C3)CC)C(=O)NC(=N2)
    c4cc(cnc4OCCC=C)C(=C)O; CCN1CC(C1)[n+]2[
    nH]c3C(=O)NC(=Nc3c2CC)c4cc(cnc4OCCC=C)C(
    O)=C; O=C2c3n[n+](c(c3N=C(c1cc(C(\O)=C)c
    nc1OCC\C=C)N2)CC)C4CN(CC)C4    		 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE;
    5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE
    4488
    3P5
    CHEMBL1614769
    ZINC000064490881    		 3 C22 H26 Br N O4 S InChI=1S/C22H26BrNO4S/c23
    -19-10-14(4-7-21(19)25)8-
    18-12-29(27,28)13-20(22(1
    8)26)24-11-15-2-1-3-17(9-
    15)16-5-6-16/h1-4,7,9-10,
    16,18,20,22,24-26H,5-6,8,
    11-13H2/t18-,20+,22+/m1/s
    1;
    NDEIDRFQAYLHLT-CBQOVEMMSA-N    		 c1cc(cc(c1)C2CC2)CN[C@H]3CS(=O)(=O)C[C@H
    ]([C@@H]3O)Cc4ccc(c(c4)Br)O; O[CH]1[CH](
    Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[CH]1NCc3c
    ccc(c3)C4CC4; c1cc(cc(c1)C2CC2)CNC3CS(=O
    )(=O)CC(C3O)Cc4ccc(c(c4)Br)O; O=S3(=O)CC
    (C(O)C(NCc1cccc(c1)C2CC2)C3)Cc4ccc(O)c(B
    r)c4; O[C@H]1[C@H](Cc2ccc(O)c(Br)c2)C[S]
    (=O)(=O)C[C@@H]1NCc3cccc(c3)C4CC4    		 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
    4489
    3P6
    CHEMBL3426309    		 1 C25 H27 F2 N5 O3 S InChI=1S/C25H27F2N5O3S/c1
    -24-12-18-17(11-20(24)25(
    24,26)27)21(31-30-18)23(3
    3)29-16-13-28-32(14-16)22
    (15-7-3-2-4-8-15)19-9-5-6
    -10-36(19,34)35/h2-4,7-8,
    13-14,19-20,22H,5-6,9-12H
    2,1H3,(H,29,33)(H,30,31)/
    t19-,20+,22-,24-/m1/s1;
    JNRFIKALOWSUBG-DAVFGYKESA-N    		 C[C@@]12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)[C@
    H](c5ccccc5)[C@H]6CCCCS6(=O)=O)C[C@@H]1C
    2(F)F; CC12Cc3c(c(n[nH]3)C(=O)Nc4cnn(c4)
    C(c5ccccc5)C6CCCCS6(=O)=O)CC1C2(F)F; C[C
    ]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[CH]([CH]5CC
    CC[S]5(=O)=O)c6ccccc6)c3C[CH]1C2(F)F; C[
    C@@]12Cc3[nH]nc(C(=O)Nc4cnn(c4)[C@@H]([C
    @H]5CCCC[S]5(=O)=O)c6ccccc6)c3C[C@@H]1C2
    (F)F; O=S6(=O)C(C(c1ccccc1)n5ncc(NC(=O)c
    2nnc4c2CC3C(F)(F)C3(C)C4)c5)CCCC6    		 (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide
    4490
    3P7
    ZINC000263620470    		 3 C18 H18 N2 O9 InChI=1S/C18H18N2O9/c1-9-
    7-29-17(19-13(9)16(26)27)
    18(8-21,28-2)20-14(23)12(
    15(24)25)10-3-5-11(22)6-4
    -10/h3-6,8,12,17,22H,1,7H
    2,2H3,(H,20,23)(H,24,25)(
    H,26,27)/t12-,17-,18+/m1/
    s1;
    GOYCBKVVHGALFQ-PJSAGSTRSA-N    		 O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=
    C(\C(=C)CO2)C(=O)O; CO[C@@](C=O)([C@@H]1
    N=C(C(=C)CO1)C(=O)O)NC(=O)[C@@H](c2ccc(c
    c2)O)C(=O)O; CO[C@@](NC(=O)[C@H](C(O)=O)
    c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)
    =O; CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)
    (C=O)[CH]2OCC(=C)C(=N2)C(O)=O; COC(C=O)(
    C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)
    O)C(=O)O    		 (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3 -oxazine-4-carboxylic acid;
    MOXALACTAM DERIVATIVE (open form)
    4491
    3P8    		 4 C H6 N InChI=1S/CH5N/c1-2/h2H2,1
    H3/p+1;
    BAVYZALUXZFZLV-UHFFFAOYSA-O    		 [NH3+]C; C[NH3+] methylammonium ion;
    methanaminium
    4492
    3P9
    ZINC000002014438    		 0 C9 H20 O4 InChI=1S/C9H20O4/c1-7(11)
    5-12-9(3)6-13-8(2)4-10/h7
    -11H,4-6H2,1-3H3/t7-,8+,9
    +/m1/s1;
    LCZVSXRMYJUNFX-VGMNWLOBSA-N    		 C[C@@H](CO)OC[C@H](C)OC[C@@H](C)O; C[CH]
    (O)CO[CH](C)CO[CH](C)CO; CC(CO)OCC(C)OCC
    (C)O; O(C(CO)C)CC(OCC(O)C)C; C[C@@H](O)C
    O[C@@H](C)CO[C@@H](C)CO    		 (2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol;
    Polypropyleneglycol
    4493
    3PA
    CHEMBL1230184
    ZINC000000404344    		 0 C8 H14 O2 InChI=1S/C8H14O2/c9-8(10)
    6-5-7-3-1-2-4-7/h7H,1-6H2
    ,(H,9,10);
    ZRPLANDPDWYOMZ-UHFFFAOYSA-N    		 O=C(O)CCC1CCCC1; OC(=O)CCC1CCCC1; C1CCC(
    C1)CCC(=O)O    		 3-CYCLOPENTYL-PROPIONIC ACID
    4494
    3PB
    ZINC000058638456    		 6 C4 H9 O6 P InChI=1S/C4H9O6P/c1-3(2-4
    (5)6)10-11(7,8)9/h3H,2H2,
    1H3,(H,5,6)(H2,7,8,9)/t3-
    /m1/s1;
    CEWUUYVGYVJSGW-GSVOUGTGSA-N    		 CC(CC(=O)O)OP(=O)(O)O; C[C@H](CC(O)=O)O[
    P](O)(O)=O; O=P(O)(O)OC(CC(=O)O)C; C[CH]
    (CC(O)=O)O[P](O)(O)=O; C[C@H](CC(=O)O)OP
    (=O)(O)O    		 (3R)-3-(phosphonooxy)butanoic acid
    4495
    3PC
    DB03827    		 1 C21 H42 N O7 P InChI=1S/C21H42NO7P/c1-6-
    8-10-12-20(23)27-18-19(29
    -21(24)13-11-9-7-2)14-17-
    30(25,26)28-16-15-22(3,4)
    5/h19H,6-18H2,1-5H3/t19-/
    m0/s1;
    BRTDPJPTKQNAET-IBGZPJMESA-N    		 CCCCCC(=O)OC[C@H](CC[P]([O-])(=O)OCC[N+]
    (C)(C)C)OC(=O)CCCCC; O=P([O-])(OCC[N+](C
    )(C)C)CCC(OC(=O)CCCCC)COC(=O)CCCCC; CCCC
    CC(=O)OCC(CCP(=O)([O-])OCC[N+](C)(C)C)OC
    (=O)CCCCC; CCCCCC(=O)OC[C@H](CCP(=O)([O-
    ])OCC[N+](C)(C)C)OC(=O)CCCCC; CCCCCC(=O)
    OC[CH](CC[P]([O-])(=O)OCC[N+](C)(C)C)OC(
    =O)CCCCC    		 (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
    4496
    3PD
    ZINC000014963248    		 2 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(5(2-16)21-6)2
    2-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    QQMSZHORHNORLP-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)CO)OP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O[P](O)(O)=O)[C@@H](CO)O3; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](O3)CO)OP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O[
    P](O)(O)=O)[CH](CO)O3; O=C1c2ncn(c2N=C(N
    )N1)C3OC(C(OP(=O)(O)O)C3)CO    		 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE;
    2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE
    4497
    3PE
    ZINC000032837870    		 0 C41 H82 N O8 P InChI=1S/C41H82NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-40(43)47
    -37-39(38-49-51(45,46)48-
    36-35-42)50-41(44)34-32-3
    0-28-26-24-22-20-18-16-14
    -12-10-8-6-4-2/h39H,3-38,
    42H2,1-2H3,(H,45,46)/t39-
    /m1/s1;
    LVNGJLRDBYCPGB-LDLOPFEMSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=
    O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC; NCCOP(O)
    (=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C
    CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)
    OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C
    OP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC; C
    CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)
    OC(=O)CCCCCCCCCCCCCCCCC    		 1,2-Distearoyl-sn-glycerophosphoethanolamine;
    3-SN-PHOSPHATIDYLETHANOLAMINE;
    1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
    4498
    3PF
    CHEMBL1230189
    ZINC000004975882    		 8 C9 H10 N2 O InChI=1S/C9H10N2O/c1-11-6
    -7-4-2-3-5-8(7)10-9(11)12
    /h2-5H,6H2,1H3,(H,10,12);
    GINUUQLRYXHAPB-UHFFFAOYSA-N    		 CN1Cc2ccccc2NC1=O; O=C2Nc1c(cccc1)CN2C 3-methyl-3,4-dihydroquinazolin-2(1H)-one
    4499
    3PG
    CHEMBL1160563
    DB04510
    ZINC000003869934    		 9 C3 H7 O7 P InChI=1S/C3H7O7P/c4-2(3(5
    )6)1-10-11(7,8)9/h2,4H,1H
    2,(H,5,6)(H2,7,8,9)/t2-/m
    1/s1;
    OSJPPGNTCRNQQC-UWTATZPHSA-N    		 C(C(C(=O)O)O)OP(=O)(O)O; O[C@H](CO[P](O)
    (O)=O)C(O)=O; C([C@H](C(=O)O)O)OP(=O)(O)
    O; O[CH](CO[P](O)(O)=O)C(O)=O; O=P(O)(O)
    OCC(O)C(=O)O    		 3-PHOSPHOGLYCERIC ACID
    4500
    3PH
    ZINC000058632461    		 4 C39 H77 O8 P InChI=1S/C39H77O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h37H,3-36H2,1-2H3,(H
    2,42,43,44)/t37-/m1/s1;
    YFWHNAWEOZTIPI-DIPNUNPCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC
    CCCCCCCC; O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC
    CCCC)COC(=O)CCCCCCCCCCCCCCCCC)O; CCCCCCC
    CCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=
    O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(
    =O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCC
    CCCCCCCC    		 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE;
    PHOSPHATIDIC ACID
    4501
    3PI
    ZINC000263621027    		 1 C17 H35 O19 P3 InChI=1S/C17H35O19P3/c1-3
    -5-10(18)31-7-9(33-11(19)
    6-4-2)8-32-39(29,30)36-17
    -13(21)15(34-37(23,24)25)
    12(20)16(14(17)22)35-38(2
    6,27)28/h9-10,12-18,20-22
    H,3-8H2,1-2H3,(H,29,30)(H
    2,23,24,25)(H2,26,27,28)/
    t9-,10-,12-,13-,14-,15-,1
    6+,17-/m1/s1;
    SEWBGVDZVBOXHU-DSHZNZJQSA-N    		 CCCC(O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=
    O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC; CCC[C@H
    ](O)OC[C@H](CO[P@@](O)(=O)O[C@@H]1[C@H](
    O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P]
    (O)(O)=O)[C@H]1O)OC(=O)CCC; O=P(OC1C(O)C
    (OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC
    )COC(O)CCC)C1O)(O)O; CCC[C@H](O)OC[C@H](
    CO[P@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([
    C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)C
    CC; CCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[
    CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P]
    (O)(O)=O)[CH]1O)OC(=O)CCC    		 (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE
    4502
    3PJ
    CHEMBL1642593    		 2 C28 H33 F3 N2 O3 InChI=1S/C28H33F3N2O3/c1-
    26(36,28(29,30)31)20-9-7-
    19(8-10-20)25(35)33(22-11
    -12-22)23-13-16-27(17-14-
    23,18-15-24(32)34)21-5-3-
    2-4-6-21/h2-10,22-23,36H,
    11-18H2,1H3,(H2,32,34)/t2
    3-,26-,27-/m0/s1;
    GGXWRFSOCBTDDI-YGPDHOBYSA-N    		 CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC
    (=O)N)c4ccccc4)(C(F)(F)F)O; C[C@](c1ccc(
    cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4c
    cccc4)(C(F)(F)F)O; C[C](O)(c1ccc(cc1)C(=
    O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccc
    cc4)C(F)(F)F; C[C@](O)(c1ccc(cc1)C(=O)N(
    C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc
    4)C(F)(F)F; FC(F)(F)C(O)(c1ccc(cc1)C(=O)
    N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C    		 N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide;
    N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
    4503
    3PK
    ZINC000095921215    		 4 C14 H26 O4 InChI=1S/C14H26O4/c1-4-6-
    8-10-14(16)18-12(3)11-17-
    13(15)9-7-5-2/h12H,4-11H2
    ,1-3H3/t12-/m0/s1;
    XIGVTLHUQMMWJT-LBPRGKRZSA-N    		 CCCCCC(=O)O[CH](C)COC(=O)CCCC; CCCCCC(=O
    )O[C@@H](C)COC(=O)CCCC; O=C(OC(C)COC(=O)
    CCCC)CCCCC; CCCCCC(=O)OC(C)COC(=O)CCCC    		 (2S)-1-(pentanoyloxy)propan-2-yl hexanoate
    4504
    3PL
    CHEMBL440161
    ZINC000001699889    		 8 C9 H10 O InChI=1S/C9H10O/c10-8-4-7
    -9-5-2-1-3-6-9/h1-3,5-6,8
    H,4,7H2;
    YGCZTXZTJXYWCO-UHFFFAOYSA-N    		 O=CCCc1ccccc1; c1ccc(cc1)CCC=O 3-PHENYLPROPANAL
    4505
    3PM
    ZINC000002168273    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-7(2,
    3)11-4-5(8)6(9)10/h5H,4,8
    H2,1-3H3,(H,9,10)/t5-/m1/
    s1;
    DDCPKNYKNWXULB-RXMQYKEDSA-N    		 O=C(O)C(N)COC(C)(C)C; CC(C)(C)OC[C@H](C(
    =O)O)N; CC(C)(C)OC[CH](N)C(O)=O; CC(C)(C
    )OC[C@@H](N)C(O)=O; CC(C)(C)OCC(C(=O)O)N    		 O-tert-butyl-D-serine
    4506
    3PO
    CHEMBL1230191
    DB03896
    ZINC000006827739    		 90 H5 O10 P3 InChI=1S/H5O10P3/c1-11(2,
    3)9-13(7,8)10-12(4,5)6/h(
    H,7,8)(H2,1,2,3)(H2,4,5,6
    );
    UNXRWKVEANCORM-UHFFFAOYSA-N    		 O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O; OP(=
    O)(O)OP(=O)(O)OP(=O)(O)O; O=P(OP(=O)(O)O
    P(=O)(O)O)(O)O    		 TRIPHOSPHATE
    4507
    3PP
    CHEMBL1088324
    DB03379
    ZINC000002008858    		 10 C3 H7 O5 P InChI=1S/C3H7O5P/c4-3(5)1
    -2-9(6,7)8/h1-2H2,(H,4,5)
    (H2,6,7,8);
    NLBSQHGCGGFVJW-UHFFFAOYSA-N    		 OC(=O)CC[P](O)(O)=O; O=C(O)CCP(=O)(O)O;
    C(CP(=O)(O)O)C(=O)O    		 3-PHOSPHONOPROPANOIC ACID;
    2-CARBOXYETHYLPHOSPHONIC ACID
    4508
    3PQ
    CHEMBL3358151
    ZINC000219659463    		 1 C13 H14 Cl N3 O4 InChI=1S/C13H14ClN3O4/c1-
    13(11(19)16-12(20)17-13)7
    -15-10(18)6-21-9-4-2-8(14
    )3-5-9/h2-5H,6-7H2,1H3,(H
    ,15,18)(H2,16,17,19,20)/t
    13-/m1/s1;
    LNIRXDCIYOBRPL-CYBMUJFWSA-N    		 C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O;
    O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2
    ; C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1
    =O; CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2
    )Cl; C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc
    (cc2)Cl    		 2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
    4509
    3PS
    ZINC000064447633    		 1 C16 H15 N5 O2 InChI=1S/C16H15N5O2/c1-9-
    19-14-11(15(17)20-9)4-3-5
    -12(14)16(22)21-10-6-7-13
    (23-2)18-8-10/h3-8H,1-2H3
    ,(H,21,22)(H2,17,19,20);
    IBOOEVQOPIWXHO-UHFFFAOYSA-N    		 Cc1nc2c(cccc2C(=O)Nc3ccc(nc3)OC)c(n1)N;
    COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1;
    O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C    		 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide
    4510
    3PT
    ZINC000098208463    		 5 C17 H33 O19 P3 InChI=1S/C17H33O19P3/c1-3
    -5-10(18)31-7-9(33-11(19)
    6-4-2)8-32-39(29,30)36-15
    -12(20)13(21)16(34-37(23,
    24)25)17(14(15)22)35-38(2
    6,27)28/h9,12-17,20-22H,3
    -8H2,1-2H3,(H,29,30)(H2,2
    3,24,25)(H2,26,27,28)/t9-
    ,12-,13-,14+,15+,16+,17+/
    m1/s1;
    DHAFWWKSHUBGAH-DXOPXGNRSA-N    		 CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H](
    [C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP
    (=O)(O)O)O)O)OC(=O)CCC; CCCC(=O)OC[C@H](
    CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    1O)OC(=O)CCC; CCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC; CCCC(
    =O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O
    )O)OP(=O)(O)O)O)O)OC(=O)CCC; O=C(OCC(OC(
    =O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O
    )C(OP(=O)(O)O)C1O)CCC    		 (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
    4511
    3PU
    CHEMBL3358155
    ZINC000219659568    		 1 C16 H11 Cl N4 O4 S InChI=1S/C16H11ClN4O4S/c1
    7-9-1-2-10-8(5-9)6-11(25-
    10)12(22)19-7-16(14-18-3-
    4-26-14)13(23)20-15(24)21
    -16/h1-6H,7H2,(H,19,22)(H
    2,20,21,23,24)/t16-/m1/s1;
    LBVBVIKJOWWVJX-MRXNPFEDSA-N    		 c1cc2c(cc1Cl)cc(o2)C(=O)NC[C@@]3(C(=O)NC
    (=O)N3)c4nccs4; Clc1ccc2oc(cc2c1)C(=O)NC
    [C]3(NC(=O)NC3=O)c4sccn4; Clc1cc2cc(oc2c
    c1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4; c1cc2c
    (cc1Cl)cc(o2)C(=O)NCC3(C(=O)NC(=O)N3)c4n
    ccs4; Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=
    O)NC3=O)c4sccn4    		 5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
    4512
    3PW
    CHEMBL3358156
    ZINC000219659660    		 1 C17 H14 Cl N5 O4 InChI=1S/C17H14ClN5O4/c1-
    23-5-4-19-14(23)17(15(25)
    21-16(26)22-17)8-20-13(24
    )12-7-9-6-10(18)2-3-11(9)
    27-12/h2-7H,8H2,1H3,(H,20
    ,24)(H2,21,22,25,26)/t17-
    /m0/s1;
    NPWGFJCNOCYDSO-KRWDZBQOSA-N    		 Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4
    cc(ccc4o3)Cl; Cn1ccnc1[C@]2(CNC(=O)c3oc4
    ccc(Cl)cc4c3)NC(=O)NC2=O; O=C2NC(=O)NC2(
    c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4; Cn1cc
    nc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o
    3)Cl; Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc
    4c3)NC(=O)NC2=O    		 5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
    4513
    3PX
    ZINC000098208464    		 0 C8 H15 N O3 InChI=1S/C8H15NO3/c1-5(2)
    12-6-3-4-9-7(6)8(10)11/h5
    -7,9H,3-4H2,1-2H3,(H,10,1
    1)/t6-,7-/m0/s1;
    KODCZDDLAIOJLZ-BQBZGAKWSA-N    		 CC(C)O[CH]1CCN[CH]1C(O)=O; O=C(O)C1NCCC1
    OC(C)C; CC(C)OC1CCNC1C(=O)O; CC(C)O[C@H]
    1CCN[C@@H]1C(O)=O; CC(C)O[C@H]1CCN[C@@H]
    1C(=O)O    		 (3S)-3-(propan-2-yloxy)-L-proline
    4514
    3PY
    CHEMBL1230192
    DB02951
    ZINC000001532558    		 30 C3 H4 O4 InChI=1S/C3H4O4/c4-1-2(5)
    3(6)7/h4H,1H2,(H,6,7);
    HHDDCCUIIUWNGJ-UHFFFAOYSA-N    		 O=C(O)C(=O)CO; OCC(=O)C(O)=O; C(C(=O)C(=
    O)O)O    		 3-HYDROXYPYRUVIC ACID
    4515
    3PZ
    CHEMBL1738728
    ZINC000032303467    		 3 C29 H29 N5 O3 S InChI=1S/C29H29N5O3S/c1-3
    2-21-31-17-26(32)20-33-19
    -25(15-22-6-4-3-5-7-22)34
    (18-24-14-23(16-30)8-13-2
    9(24)33)38(35,36)28-11-9-
    27(37-2)10-12-28/h3-14,17
    ,21,25H,15,18-20H2,1-2H3/
    t25-/m1/s1;
    BJWZXDNEKWSGQH-RUZDIDTESA-N    		 O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)c
    c2)C3)Cc4cncn4C)Cc5ccccc5; COc1ccc(cc1)[
    S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)
    Cc5cncn5C)C#N; COc1ccc(cc1)[S](=O)(=O)N2
    Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C
    #N; Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)
    C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5; Cn1
    cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4
    ccc(cc4)OC)Cc5ccccc5    		 (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
    4516
    3Q0
    CHEMBL1614771
    ZINC000064502323    		 1 C13 H15 N7 InChI=1S/C13H15N7/c1-2-16
    -11-6-9(17-13(15)18-11)7-
    3-4-8-10(5-7)19-20-12(8)1
    4/h3-6H,2H2,1H3,(H3,14,19
    ,20)(H3,15,16,17,18);
    RIXHCYHQTKRWDU-UHFFFAOYSA-N    		 CCNc1cc(nc(n1)N)c2ccc3c(c2)n[nH]c3N; CCN
    c1cc(nc(N)n1)c2ccc3c(N)[nH]nc3c2; n1c2cc
    (ccc2c(N)n1)c3nc(nc(NCC)c3)N    		 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine
    4517
    3Q1
    CHEMBL1614772
    ZINC000064502327    		 1 C15 H17 N7 O InChI=1S/C15H17N7O/c16-14
    -10-2-1-9(7-12(10)20-21-1
    4)11-8-13(19-15(17)18-11)
    22-3-5-23-6-4-22/h1-2,7-8
    H,3-6H2,(H3,16,20,21)(H2,
    17,18,19);
    IBSXLFOFZRSWEZ-UHFFFAOYSA-N    		 n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N; c
    1cc2c(cc1c3cc(nc(n3)N)N4CCOCC4)n[nH]c2N;
    Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3)N4CCOCC
    4    		 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine
    4518
    3Q2
    CHEMBL1614773
    ZINC000064502328    		 1 C16 H19 N7 O InChI=1S/C16H19N7O/c1-9-8
    -24-5-4-23(9)14-7-12(19-1
    6(18)20-14)10-2-3-11-13(6
    -10)21-22-15(11)17/h2-3,6
    -7,9H,4-5,8H2,1H3,(H3,17,
    21,22)(H2,18,19,20)/t9-/m
    1/s1;
    WNVXQKKSIHKYCX-SECBINFHSA-N    		 CC1COCCN1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4
    N; C[C@@H]1COCC[N@@]1c2cc(nc(n2)N)c3ccc4
    c(c3)n[nH]c4N; n3c(nc(c2ccc1c(N)nnc1c2)c
    c3N4C(COCC4)C)N; C[C@@H]1COCCN1c2cc(nc(N
    )n2)c3ccc4c(N)[nH]nc4c3; C[CH]1COCCN1c2c
    c(nc(N)n2)c3ccc4c(N)[nH]nc4c3    		 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine
    4519
    3Q3
    CHEMBL1614774
    ZINC000064502324    		 1 C22 H22 N8 O2 InChI=1S/C22H22N8O2/c23-2
    0-15-7-6-13(10-17(15)28-2
    9-20)16-11-19(27-22(24)26
    -16)30-8-9-32-18(12-30)21
    (31)25-14-4-2-1-3-5-14/h1
    -7,10-11,18H,8-9,12H2,(H,
    25,31)(H3,23,28,29)(H2,24
    ,26,27)/t18-/m0/s1;
    NCSQDKMOKNQGSG-SFHVURJKSA-N    		 c1ccc(cc1)NC(=O)C2CN(CCO2)c3cc(nc(n3)N)c
    4ccc5c(c4)n[nH]c5N; c1ccc(cc1)NC(=O)[C@@
    H]2C[N@@](CCO2)c3cc(nc(n3)N)c4ccc5c(c4)n
    [nH]c5N; Nc1[nH]nc2cc(ccc12)c3cc(nc(N)n3
    )N4CCO[C@@H](C4)C(=O)Nc5ccccc5; Nc1[nH]n
    c2cc(ccc12)c3cc(nc(N)n3)N4CCO[CH](C4)C(=
    O)Nc5ccccc5; O=C(Nc1ccccc1)C5OCCN(c4nc(n
    c(c3ccc2c(N)nnc2c3)c4)N)C5    		 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide
    4520
    3Q4
    CHEMBL1614775
    ZINC000064502325    		 1 C24 H26 N8 O InChI=1S/C24H26N8O/c1-14-
    7-8-16(23(33)27-17-5-3-2-
    4-6-17)13-32(14)21-12-19(
    28-24(26)29-21)15-9-10-18
    -20(11-15)30-31-22(18)25/
    h2-6,9-12,14,16H,7-8,13H2
    ,1H3,(H,27,33)(H3,25,30,3
    1)(H2,26,28,29)/t14-,16+/
    m1/s1;
    TXXYVBLFLGPQOR-ZBFHGGJFSA-N    		 C[C@@H]1CC[C@@H](CN1c2cc(nc(N)n2)c3ccc4c
    (N)[nH]nc4c3)C(=O)Nc5ccccc5; CC1CCC(CN1c
    2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5
    ccccc5; C[C@@H]1CC[C@@H](C[N@@]1c2cc(nc(
    n2)N)c3ccc4c(c3)n[nH]c4N)C(=O)Nc5ccccc5;
    C[CH]1CC[CH](CN1c2cc(nc(N)n2)c3ccc4c(N)
    [nH]nc4c3)C(=O)Nc5ccccc5; O=C(Nc1ccccc1)
    C5CCC(N(c4nc(nc(c2ccc3c(N)nnc3c2)c4)N)C5
    )C    		 (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
    4521
    3Q5
    CHEMBL1614776
    ZINC000064502326    		 1 C22 H30 N8 O2 InChI=1S/C22H30N8O2/c1-12
    -5-7-14(25-21(31)32-22(2,
    3)4)11-30(12)18-10-16(26-
    20(24)27-18)13-6-8-15-17(
    9-13)28-29-19(15)23/h6,8-
    10,12,14H,5,7,11H2,1-4H3,
    (H,25,31)(H3,23,28,29)(H2
    ,24,26,27)/t12-,14+/m0/s1;
    GAMJJHMLLXIWRZ-GXTWGEPZSA-N    		 C[C@H]1CC[C@H](C[N@]1c2cc(nc(n2)N)c3ccc4
    c(c3)n[nH]c4N)NC(=O)OC(C)(C)C; CC1CCC(CN
    1c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)NC(=O)
    OC(C)(C)C; C[CH]1CC[CH](CN1c2cc(nc(N)n2)
    c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C; C[C
    @H]1CC[C@H](CN1c2cc(nc(N)n2)c3ccc4c(N)[n
    H]nc4c3)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C)N
    C4CCC(N(c3nc(nc(c1ccc2c(N)nnc2c1)c3)N)C4
    )C    		 tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
    4522
    3Q6
    CHEMBL1614777
    ZINC000064746497    		 1 C22 H30 N8 O2 InChI=1S/C22H30N8O2/c1-12
    -7-14(25-21(31)32-22(2,3)
    4)11-30(10-12)18-9-16(26-
    20(24)27-18)13-5-6-15-17(
    8-13)28-29-19(15)23/h5-6,
    8-9,12,14H,7,10-11H2,1-4H
    3,(H,25,31)(H3,23,28,29)(
    H2,24,26,27)/t12-,14-/m1/
    s1;
    YEIVLMDWYXFKHN-TZMCWYRMSA-N    		 CC1CC(CN(C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH
    ]c4N)NC(=O)OC(C)(C)C; C[C@@H]1C[C@H](C[N
    @](C1)c2cc(nc(n2)N)c3ccc4c(c3)n[nH]c4N)N
    C(=O)OC(C)(C)C; C[C@@H]1C[C@H](CN(C1)c2c
    c(nc(N)n2)c3ccc4c(N)[nH]nc4c3)NC(=O)OC(C
    )(C)C; C[CH]1C[CH](CN(C1)c2cc(nc(N)n2)c3
    ccc4c(N)[nH]nc4c3)NC(=O)OC(C)(C)C; O=C(O
    C(C)(C)C)NC4CC(C)CN(c3nc(nc(c1ccc2c(N)nn
    c2c1)c3)N)C4    		 tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
    4523
    3Q7
    CHEMBL2448348    		 2 C5 H11 As O2 InChI=1S/C5H11AsO2/c1-6(2
    ,3)4-5(7)8/h4H2,1-3H3;
    SPTHHTGLGVZZRH-UHFFFAOYSA-N    		 [O-]C(=O)C[As+](C)(C)C; C[As+](C)(C)CC(=
    O)[O-]; C[As+](C)(C)CC([O-])=O    		 (trimethylarsonio)acetate
    4524
    3Q8
    ZINC000263621268    		 2 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7,19,34-35H,8-15H2,1-
    6H3,(H,38,39)(H,40,41)/b2
    0-7+/t19-/m0/s1;
    YHFJLIYOVARRSS-AYZAYIPBSA-N    		 CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=
    NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(
    O)=O)c2C; CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2
    )Cc3c(c(c([nH]3)CC4=NC(=O)C(C4=CC)C)C)CC
    C(=O)O)CCC(=O)O)C)C; CCC1=C(C(=NC1=O)Cc2
    c(c(c([nH]2)Cc3c(c(c([nH]3)CC\4=NC(=O)[C
    @H](/C4=C\C)C)C)CCC(=O)O)CCC(=O)O)C)C; C
    CC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC/4=
    NC(=O)[C@@H](C)C/4=C/C)c(C)c3CCC(O)=O)c(
    CCC(O)=O)c2C
    4525
    3Q9    		 1 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h34-35H,7-15H2,1-6H3,(
    H,38,39)(H,40,41);
    SMLDYXOZVOUSFE-UHFFFAOYSA-N    		 CCC1=C(C(=NC1=O)Cc2c(c(c([nH]2)Cc3c(c(c(
    [nH]3)CC4=NC(=O)C(=C4CC)C)C)CCC(=O)O)CCC
    (=O)O)C)C; CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc
    3[nH]c(CC4=NC(=O)C(=C4CC)C)c(C)c3CCC(O)=
    O)c(CCC(O)=O)c2C    		 3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
    4526
    3QA
    ZINC000150297495    		 6 C17 H27 N5 O3 S InChI=1S/C17H27N5O3S/c18-
    17-16-15(20-11-21-17)13(7
    -19-16)9-22-8-12(14(24)10
    -22)1-5-26-6-4-25-3-2-23/
    h7,11-12,14,19,23-24H,1-6
    ,8-10H2,(H2,18,20,21)/t12
    -,14-/m0/s1;
    NLPFBCRTOQVKFZ-JSGCOSHPSA-N    		 c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CCSC
    COCCO; Nc1ncnc2c(CN3C[CH](O)[CH](CCSCCOC
    CO)C3)c[nH]c12; Nc1ncnc2c(CN3C[C@H](O)[C
    @@H](CCSCCOCCO)C3)c[nH]c12; OCCOCCSCCC3C
    N(Cc2cnc1c2ncnc1N)CC3O; c1c(c2c([nH]1)c(
    ncn2)N)CN3C[C@@H]([C@H](C3)O)CCSCCOCCO    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol;
    2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
    4527
    3QB
    CHEMBL1447
    DB01627
    ZINC000003982483    		 2 C18 H34 N2 O6 S InChI=1S/C18H34N2O6S/c1-5
    -6-10-7-11(20(3)8-10)17(2
    5)19-12(9(2)21)16-14(23)1
    3(22)15(24)18(26-16)27-4/
    h9-16,18,21-24H,5-8H2,1-4
    H3,(H,19,25)/t9-,10-,11+,
    12-,13+,14-,15-,16-,18-/m
    1/s1;
    OJMMVQQUTAEWLP-KIDUDLJLSA-N    		 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O
    )[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CCC
    [C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]
    2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[
    C@@H](C)O; O=C(NC(C1OC(SC)C(O)C(O)C1O)C(
    O)C)C2N(C)CC(CCC)C2; CCCC1CC(N(C1)C)C(=O
    )NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O; CCC[C@@
    H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)
    [C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O    		 LINCOMYCIN;
    methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
    4528
    3QC
    CHEMBL205786
    DB07064
    ZINC000013986710    		 2 C20 H24 N2 O2 InChI=1S/C20H24N2O2/c1-13
    -8-9-17-18(14(13)2)11-22(
    20(24)21(3)4)12-19(17)15-
    6-5-7-16(23)10-15/h5-10,1
    9,23H,11-12H2,1-4H3/t19-/
    m1/s1;
    HPVCRUIDFODATB-LJQANCHMSA-N    		 O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2
    )C3; Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O
    )N(C)C; Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c
    3)O)C(=O)N(C)C; CN(C)C(=O)N1C[CH](c2cccc
    (O)c2)c3ccc(C)c(C)c3C1; CN(C)C(=O)N1C[C@
    H](c2cccc(O)c2)c3ccc(C)c(C)c3C1    		 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE
    4529
    3QD
    CHEMBL3218995
    ZINC000169743324    		 1 C2 H7 B O2 InChI=1S/C2H7BO2/c1-2-3(4
    )5/h4-5H,2H2,1H3;
    PAVZHTXVORCEHP-UHFFFAOYSA-N    		 B(CC)(O)O; CCB(O)O; OB(O)CC ethylboronic acid
    4530
    3QE
    ZINC000095582836    		 2 C12 H21 N5 O9 P2 InChI=1S/C12H21N5O9P2/c13
    -12-15-10-9(11(18)16-12)1
    4-7-17(10)5-8(26-2-4-28(2
    2,23)24)6-25-1-3-27(19,20
    )21/h7-8H,1-6H2,(H2,19,20
    ,21)(H2,22,23,24)(H3,13,1
    5,16,18)/t8-/m1/s1;
    KFMQQVHVLQIQPE-MRVPVSSYSA-N    		 c1nc2c(n1C[C@H](COCCP(=O)(O)O)OCCP(=O)(O
    )O)N=C(NC2=O)N; c1nc2c(n1CC(COCCP(=O)(O)
    O)OCCP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(C[C
    H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(
    =O)N1; NC1=Nc2n(C[C@H](COCC[P](O)(O)=O)O
    CC[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)CCOC
    C(OCCP(=O)(O)O)Cn1c2N=C(NC(=O)c2nc1)N    		 {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
    4531
    3QF
    ZINC000230498425    		 4 C15 H27 N7 O8 P2 InChI=1S/C15H27N7O8P2/c16
    -15-18-13-12(14(24)19-15)
    17-11-22(13)4-3-20(6-9-31
    (25,26)27)1-2-21(5-8-23)7
    -10-32(28,29)30/h8,11H,1-
    7,9-10H2,(H2,25,26,27)(H2
    ,28,29,30)(H3,16,18,19,24
    );
    UVQNMNMHDDJCKT-UHFFFAOYSA-N    		 c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O
    )(O)O)N=C(NC2=O)N; NC1=Nc2n(CCN(CCN(CC[P
    ](O)(O)=O)CC=O)CC[P](O)(O)=O)cnc2C(=O)N1
    ; O=P(O)(O)CCN(CC=O)CCN(CCP(=O)(O)O)CCn1
    c2N=C(NC(=O)c2nc1)N    		 [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid
    4532
    3QG
    CHEMBL3578115
    ZINC000230498491    		 4 C15 H29 N6 O10 P3 InChI=1S/C15H29N6O10P3/c2
    2-15-13-14(16-11-17-15)21
    (12-18-13)4-3-19(5-8-32(2
    3,24)25)1-2-20(6-9-33(26,
    27)28)7-10-34(29,30)31/h1
    1-12H,1-10H2,(H,16,17,22)
    (H2,23,24,25)(H2,26,27,28
    )(H2,29,30,31);
    JHLUHXHQASLZGD-UHFFFAOYSA-N    		 c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O
    )CCP(=O)(O)O)NC=NC2=O; O=P(O)(O)CCN(CCP(
    =O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c
    2nc1; O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)C
    C[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12    		 [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid
    4533
    3QH
    CHEMBL4561314
    ZINC000584904638    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c1-12-
    3-6-15(7-4-12)13(2)24-19-
    16-9-14(10-21)5-8-18(16)2
    3-11-17(19)20(22)25/h3-9,
    11,13H,1-2H3,(H2,22,25)(H
    ,23,24)/t13-/m1/s1;
    STFKVULAQFVZBR-CYBMUJFWSA-N    		 C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3c
    cc(C)cc3; Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc
    2C(=O)N)C#N; Cc1ccc(cc1)[C@@H](C)Nc2c3cc
    (ccc3ncc2C(=O)N)C#N; C[CH](Nc1c(cnc2ccc(
    cc12)C#N)C(N)=O)c3ccc(C)cc3    		 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
    4534
    3QI
    ZINC000000160148    		 1 C14 H13 N3 O S2 InChI=1S/C14H13N3OS2/c1-7
    -4-5-15-10(6-7)17-13(18)1
    1-8(2)9(3)20-12(11)16-14(
    17)19/h4-6H,1-3H3,(H,16,1
    9);
    NYDQMBWQPMNQIZ-UHFFFAOYSA-N    		 Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S; Cc
    1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C; O=C1
    c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C    		 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE
    4535
    3QJ    		 1 C6 H16 B O3 InChI=1S/C6H16BO3/c1-2-3-
    4-5-6-7(8,9)10/h8-10H,2-6
    H2,1H3/q-1;
    ZVNFLSCBVLLZCO-UHFFFAOYSA-N    		 [B-](CCCCCC)(O)(O)O; CCCCCC[B-](O)(O)O;
    O[B-](O)(O)CCCCCC    		 hexyl(trihydroxy)borate(1-)
    4536
    3QK
    ZINC000219048866    		 1 C8 H20 B O3 InChI=1S/C8H20BO3/c1-2-3-
    4-5-6-7-8-9(10,11)12/h10-
    12H,2-8H2,1H3/q-1;
    UFILDBLRNSLDDP-UHFFFAOYSA-N    		 CCCCCCCC[B-](O)(O)O; [B-](CCCCCCCC)(O)(O
    )O; O[B-](O)(O)CCCCCCCC    		 trihydroxy(octyl)borate(1-)
    4537
    3QL
    ZINC000263621106    		 2 C16 H26 N2 O10 InChI=1S/C16H26N2O10/c1-5
    (20)17-9-12(23)11(22)7(3-
    19)26-16(9)28-14-8-4-25-1
    5(27-8)10(13(14)24)18-6(2
    )21/h7-16,19,22-24H,3-4H2
    ,1-2H3,(H,17,20)(H,18,21)
    /t7-,8-,9-,10-,11-,12-,13
    -,14-,15-,16+/m1/s1;
    UVQRTGABPMLDOA-KSKNGZLJSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C
    @H]3CO[C@@H]1O3; CC(=O)N[CH]1[CH](O)[CH]
    (O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)
    =O)[CH]3CO[CH]1O3; CC(=O)NC1C(C(C2COC1O2
    )OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O; O=C(NC3
    C(O)C(O)C(OC3OC1C(O)C(NC(=O)C)C2OC1CO2)C
    O)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO
    [C@@H]1O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@
    H](O3)CO)O)O)NC(=O)C)O    		 N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide
    4538
    3QM    		 1 C9 H11 N O InChI=1S/C9H11NO/c1-8(10-
    11)7-9-5-3-2-4-6-9/h2-6,8
    H,7H2,1H3/t8-/m1/s1;
    JNWJQOCPCZKSQI-MRVPVSSYSA-N    		 C[CH](Cc1ccccc1)N=O; O=NC(Cc1ccccc1)C; C
    [C@H](Cc1ccccc1)N=O; CC(Cc1ccccc1)N=O    		 [(2R)-2-nitrosopropyl]benzene;
    2-nitroso-1-phenylpropane
    4539
    3QN
    ZINC000066166247    		 0 C15 H23 N2 O7 P InChI=1S/C15H23N2O7P/c1-1
    0-5-6-11(9-24-25(21,22)23
    )12(14(10)18)8-17-7-3-2-4
    -13(16)15(19)20/h5-6,8,13
    ,18H,2-4,7,9,16H2,1H3,(H,
    19,20)(H2,21,22,23)/b17-8
    +/t13-/m0/s1;
    PWEHKEQDPFXDSM-TVYFDWKESA-N    		 Cc1ccc(c(c1O)C=NCCCCC(C(=O)O)N)COP(=O)(O
    )O; Cc1ccc(CO[P](O)(O)=O)c(C=NCCCC[CH](N
    )C(O)=O)c1O; Cc1ccc(CO[P](O)(O)=O)c(C=NC
    CCC[C@H](N)C(O)=O)c1O; O=C(O)C(N)CCCC/N=
    C/c1c(ccc(c1O)C)COP(=O)(O)O; Cc1ccc(c(c1
    O)/C=N/CCCC[C@@H](C(=O)O)N)COP(=O)(O)O    		 (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine
    4540
    3QO
    CHEMBL357322
    ZINC000000967336    		 1 C12 H11 N InChI=1S/C12H11N/c1-2-4-1
    1(5-3-1)10-12-6-8-13-9-7-
    12/h1-9H,10H2;
    DBOLXXRVIFGDTI-UHFFFAOYSA-N    		 n1ccc(cc1)Cc2ccccc2; c1ccc(cc1)Cc2ccncc2
    ; C(c1ccccc1)c2ccncc2    		 4-benzylpyridine
    4541
    3QP
    ZINC000066166906    		 2 C13 H16 N O9 P InChI=1S/C13H16NO9P/c1-7-
    2-3-8(6-23-24(20,21)22)9(
    12(7)17)5-14-10(13(18)19)
    4-11(15)16/h2-3,5,10,17H,
    4,6H2,1H3,(H,15,16)(H,18,
    19)(H2,20,21,22)/b14-5+/t
    10-/m0/s1;
    CMDDKMGWJXISQE-ZFGNZVLRSA-N    		 O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)C
    C(=O)O; Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O
    )C(=O)O)COP(=O)(O)O; Cc1ccc(CO[P](O)(O)=
    O)c(C=N[CH](CC(O)=O)C(O)=O)c1O; Cc1ccc(c
    (c1O)C=NC(CC(=O)O)C(=O)O)COP(=O)(O)O; Cc
    1ccc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C
    (O)=O)c1O    		 (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
    4542
    3QQ
    CHEMBL3361065
    ZINC000219049081    		 2 C22 H31 F N4 O4 S2 InChI=1S/C22H31FN4O4S2/c1
    -17(2)15-27(16-18-4-6-19(
    23)7-5-18)33(30,31)21-8-9
    -22(24-14-21)25-20-10-12-
    26(13-11-20)32(3,28)29/h4
    -9,14,17,20H,10-13,15-16H
    2,1-3H3,(H,24,25);
    AUXZRHVPMQIECB-UHFFFAOYSA-N    		 O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2c
    cc(F)cc2)CC(C)C)CC3)C; CC(C)CN(Cc1ccc(F)
    cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=
    O)=O)nc2; CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)
    c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C    		 N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
    4543
    3QR
    ZINC000263620328    		 2 C16 H18 N4 O9 S InChI=1S/C16H18N4O9S/c21-
    5-10-12(22)13(23)14(24)16
    (29-10)28-6-7-4-20(19-17-
    7)8-1-2-9-11(3-8)30(26,27
    )18-15(9)25/h1-4,10,12-14
    ,16,21-24H,5-6H2,(H,18,25
    )/t10-,12+,13-,14+,16+/m0
    /s1;
    CUFOYUJLNJPOJR-HSMHQDCBSA-N    		 OC[CH]1O[CH](OCc2cn(nn2)c3ccc4C(=O)N[S](
    =O)(=O)c4c3)[CH](O)[CH](O)[CH]1O; c1cc2c
    (cc1n3cc(nn3)CO[C@H]4[C@@H]([C@H]([C@@H]
    ([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O; OC[C
    @@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S](
    =O)(=O)c4c3)[C@H](O)[C@@H](O)[C@@H]1O; O
    =C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(
    CO)C(O)C(O)C4O; c1cc2c(cc1n3cc(nn3)COC4C
    (C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O    		 [1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
    4544
    3QS
    CHEMBL3354189
    ZINC000219082815    		 2 C22 H28 N6 O InChI=1S/C22H28N6O/c1-29-
    18-8-11-27(12-9-18)22-23-
    10-6-20(26-22)25-21-14-19
    -16(15-24-21)7-13-28(19)1
    7-4-2-3-5-17/h6-7,10,13-1
    5,17-18H,2-5,8-9,11-12H2,
    1H3,(H,23,24,25,26);
    BYMFSZLMPVZBJV-UHFFFAOYSA-N    		 COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC
    5)cn3; COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn
    3)C5CCCC5)n2; n1ccc(nc1N2CCC(OC)CC2)Nc3n
    cc4c(c3)n(cc4)C5CCCC5    		 1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
    4545
    3QT
    CHEMBL1738731
    ZINC000066166253    		 2 C20 H16 N6 InChI=1S/C20H16N6/c1-25-1
    3-16(11-23-25)19-6-7-20-2
    2-12-17(26(20)24-19)10-14
    -4-5-18-15(9-14)3-2-8-21-
    18/h2-9,11-13H,10H2,1H3;
    RNCNPRCUHHDYPC-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3ncc(n3n2)Cc4ccc5c(c4)ccc
    n5; Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)
    n3n2; n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4c
    ccnc4cc5    		 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
    4546
    3QU
    CHEMBL1606980
    ZINC000002567872    		 5 C12 H10 N2 O2 InChI=1S/C12H10N2O2/c15-1
    4(16)12-3-1-10(2-4-12)9-1
    1-5-7-13-8-6-11/h1-8H,9H2;
    MNHKUCBXXMFQDM-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)Cc2ccncc2; [O-][N+
    ](=O)c1ccc(Cc2ccncc2)cc1; c1cc(ccc1Cc2cc
    ncc2)[N+](=O)[O-]    		 4-(4-nitrobenzyl)pyridine
    4547
    3QV
    CHEMBL150302
    ZINC000000058014    		 5 C10 H5 N O3 InChI=1S/C10H5NO3/c11-5-7
    -3-6-1-2-8(12)4-9(6)14-10
    (7)13/h1-4,12H;
    IJQYTHQDUDCJEQ-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C(=C2)C#N; N#CC1=Cc2c(
    OC1=O)cc(O)cc2; Oc1ccc2C=C(C#N)C(=O)Oc2c
    1    		 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
    4548
    3QW
    CHEMBL3354187
    ZINC000219082921    		 1 C23 H28 N8 O InChI=1S/C23H28N8O/c1-15(
    2)31-19(17-13-26-27-14-17
    )10-16-12-25-22(11-20(16)
    31)28-21-4-7-24-23(29-21)
    30-8-5-18(32-3)6-9-30/h4,
    7,10-15,18H,5-6,8-9H2,1-3
    H3,(H,26,27)(H,24,25,28,2
    9);
    GZCREURYZWXRHS-UHFFFAOYSA-N    		 CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4
    )N5CCC(CC5)OC; COC1CCN(CC1)c2nccc(Nc3cc4
    n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2; O(C)C5CC
    N(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)
    C)c4)CC5    		 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
    4549
    3QX
    CHEMBL3359927
    ZINC000203810743    		 1 C14 H17 F N4 O InChI=1S/C14H17FN4O/c1-14
    (15)6-2-5-11(14)18-12-9(1
    3(16)20)8-17-19-7-3-4-10(
    12)19/h3-4,7-8,11,18H,2,5
    -6H2,1H3,(H2,16,20)/t11-,
    14+/m1/s1;
    UPBRYBJZTWHUQK-RISCZKNCSA-N    		 CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F; C[C]1(F
    )CCC[CH]1Nc2c3cccn3ncc2C(N)=O; C[C@@]1(C
    CC[C@H]1Nc2c3cccn3ncc2C(=O)N)F; FC3(C)CC
    CC3Nc1c2cccn2ncc1C(=O)N; C[C@]1(F)CCC[C@
    H]1Nc2c3cccn3ncc2C(N)=O    		 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
    4550
    3QY
    CHEMBL3354186
    ZINC000219083018    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-29-
    15-3-6-28(7-4-15)20-21-5-
    2-18(27-20)26-19-9-17-13(
    10-22-19)8-16(25-17)14-11
    -23-24-12-14/h2,5,8-12,15
    ,25H,3-4,6-7H2,1H3,(H,23,
    24)(H,21,22,26,27);
    ZYQLGVMUVCWJRA-UHFFFAOYSA-N    		 O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)
    c3)c4)CC5; COC1CCN(CC1)c2nccc(n2)Nc3cc4c
    (cc([nH]4)c5c[nH]nc5)cn3; COC1CCN(CC1)c2
    nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2    		 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
    4551
    3QZ
    CHEMBL1062
    DB14570
    ZINC000005434436    		 24 C21 H30 O3 InChI=1S/C21H30O3/c1-13(2
    2)21(24)11-8-18-16-5-4-14
    -12-15(23)6-9-19(14,2)17(
    16)7-10-20(18,21)3/h12,16
    -18,24H,4-11H2,1-3H3/t16-
    ,17+,18+,19+,20+,21+/m1/s
    1;
    DBPWSSGDRRHUNT-CEGNMAFCSA-N    		 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O
    )CC[C@]4(C)[C@H]3CC[C@]12C; O=C1C=C4C(CC
    1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C;
    CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C
    )C)O; CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O; CC(=O)
    [C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[
    CH]3CC[C]12C    		 (9beta)-17-hydroxypregn-4-ene-3,20-dione
    4552
    3R0
    CHEMBL3354185
    ZINC000219083123    		 1 C19 H21 N9 O InChI=1S/C19H21N9O/c1-29-
    13-3-6-28(7-4-13)19-20-5-
    2-16(27-19)26-17-8-14-15(
    11-21-17)25-18(24-14)12-9
    -22-23-10-12/h2,5,8-11,13
    H,3-4,6-7H2,1H3,(H,22,23)
    (H,24,25)(H,20,21,26,27);
    CBLSWPLVIPVELR-UHFFFAOYSA-N    		 O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cn
    nc4)CC5; COC1CCN(CC1)c2nccc(n2)Nc3cc4c(c
    n3)[nH]c(n4)c5c[nH]nc5; COC1CCN(CC1)c2nc
    cc(Nc3cc4nc([nH]c4cn3)c5c[nH]nc5)n2    		 N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
    4553
    3R1
    CHEMBL3354183
    ZINC000204796107    		 1 C20 H20 Cl2 N6 O2 InChI=1S/C20H20Cl2N6O2/c1
    -11-8-17(28-20(24-11)25-1
    2(2)10-29)27-16-9-13(6-7-
    23-16)26-19(30)18-14(21)4
    -3-5-15(18)22/h3-9,12,29H
    ,10H2,1-2H3,(H3,23,24,25,
    26,27,28,30)/t12-/m0/s1;
    SMUCRZPXLSRBNU-LBPRGKRZSA-N    		 Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c
    3)C)NC(CO)C; C[CH](CO)Nc1nc(C)cc(Nc2cc(N
    C(=O)c3c(Cl)cccc3Cl)ccn2)n1; Cc1cc(nc(n1
    )NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
    ; Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC
    (=O)c3c(cccc3Cl)Cl; C[C@@H](CO)Nc1nc(C)c
    c(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1    		 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
    4554
    3R2
    ZINC000223062284    		 4 C17 H28 N2 O13 P2 InChI=1S/C17H28N2O13P2/c1
    -8-3-10(4-12(21)15(8)22)3
    1-34(27,28)32-33(25,26)29
    -7-13-11(20)5-14(30-13)19
    -6-9(2)16(23)18-17(19)24/
    h6,8,10-15,20-22H,3-5,7H2
    ,1-2H3,(H,25,26)(H,27,28)
    (H,18,23,24)/t8-,10-,11-,
    12+,13+,14+,15+/m0/s1;
    CWVOKCJHBPKJQP-PVMIAKCWSA-N    		 C[C@H]1C[C@@H](C[C@H]([C@@H]1O)O)OP(=O)(
    O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C
    =C(C(=O)NC3=O)C)O; C[C@H]1C[C@@H](C[C@@H
    ](O)[C@@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@
    H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O;
    O=P(OC1CC(C)C(O)C(O)C1)(O)OP(=O)(O)OCC3O
    C(N2C(=O)NC(=O)C(=C2)C)CC3O; CC1CC(CC(C1
    O)O)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(
    C(=O)NC3=O)C)O; C[CH]1C[CH](C[CH](O)[CH]
    1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[
    CH]2O)N3C=C(C)C(=O)NC3=O    		 2'-deoxy-5'-O-[(R)-{[(R)-{[(1S,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3,4-dihydrothymidine
    4555
    3R3
    ZINC000301054532    		 1 C5 H14 N O13 P3 InChI=1S/C5H14NO13P3/c7-3
    -2(1-17-22(14,15)16)18-5(
    4(3)8)19-21(12,13)6-20(9,
    10)11/h2-5,7-8H,1H2,(H2,1
    4,15,16)(H4,6,9,10,11,12,
    13)/t2-,3-,4-,5-/m1/s1;
    FCRMTSGXHCKCEX-TXICZTDVSA-N    		 C(C1C(C(C(O1)OP(=O)(NP(=O)(O)O)O)O)O)OP(
    =O)(O)O; O[C@H]1[C@@H](O)[C@H](O[C@@H]1C
    O[P](O)(O)=O)O[P](O)(=O)N[P](O)(O)=O; C(
    [C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(NP(=O
    )(O)O)O)O)O)OP(=O)(O)O; O[CH]1[CH](O)[CH
    ](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)N[P](O)
    (O)=O    		 [[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
    4556
    3R4
    CHEMBL5281064
    ZINC000000198793    		 1 C9 H4 Cl F O2 S InChI=1S/C9H4ClFO2S/c10-7
    -5-2-1-4(11)3-6(5)14-8(7)
    9(12)13/h1-3H,(H,12,13);
    HSRSWUJIPYUCSE-UHFFFAOYSA-N    		 O=C(O)c2sc1cc(F)ccc1c2Cl; c1cc2c(cc1F)sc
    (c2Cl)C(=O)O; OC(=O)c1sc2cc(F)ccc2c1Cl    		 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
    4557
    3R5
    CHEMBL1738732
    ZINC000020284367    		 4 C14 H13 N O3 InChI=1S/C14H13NO3/c1-17-
    13-4-5-14(12(7-13)9-16)18
    -10-11-3-2-6-15-8-11/h2-9
    H,10H2,1H3;
    GXQNKVDAAINMNE-UHFFFAOYSA-N    		 O=Cc2c(OCc1cccnc1)ccc(OC)c2; COc1ccc(c(c
    1)C=O)OCc2cccnc2; COc1ccc(OCc2cccnc2)c(C
    =O)c1    		 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
    4558
    3R6
    CHEMBL3126334
    ZINC000004787230    		 2 C8 H8 O3 S InChI=1S/C8H8O3S/c1-12-5-
    2-3-7(9)6(4-5)8(10)11/h2-
    4,9H,1H3,(H,10,11);
    DATDARDTUZHWMK-UHFFFAOYSA-N    		 CSc1ccc(O)c(c1)C(O)=O; CSc1ccc(c(c1)C(=O
    )O)O; O=C(O)c1cc(SC)ccc1O    		 2-hydroxy-5-(methylsulfanyl)benzoic acid
    4559
    3R7
    CHEMBL3126333
    ZINC000103239732    		 1 C15 H13 N O4 S InChI=1S/C15H13NO4S/c1-2-
    11-8-9-13(15(17)18)14(10-
    11)16-21(19,20)12-6-4-3-5
    -7-12/h2-10,16H,1H2,(H,17
    ,18);
    SWCRJSPSKPQDKL-UHFFFAOYSA-N    		 C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O;
    O=S(=O)(Nc1cc(/C=C)ccc1C(=O)O)c2ccccc2;
    OC(=O)c1ccc(C=C)cc1N[S](=O)(=O)c2ccccc2    		 4-ethenyl-2-[(phenylsulfonyl)amino]benzoic acid
    4560
    3R9
    CHEMBL5267944
    ZINC000219081771    		 8 C7 H11 N O2 S3 InChI=1S/C7H11NO2S3/c9-7(
    10)4-2-12-6-3-13-5(1-11)8
    (4)6/h4-6,11H,1-3H2,(H,9,
    10)/t4-,5+,6-/m1/s1;
    ZTWVMVSSSBGFHH-NGJCXOISSA-N    		 C1C(N2C(S1)CSC2CS)C(=O)O; OC(=O)[C@H]1CS
    [C@@H]2CS[C@@H](CS)N12; O=C(O)C1N2C(SCC2
    SC1)CS; OC(=O)[CH]1CS[CH]2CS[CH](CS)N12;
    C1[C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O    		 (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
    4561
    3RA
    CHEMBL1738733
    ZINC000103526435    		 7 C17 H13 N3 O3 InChI=1S/C17H13N3O3/c21-1
    6-13(8-11-6-7-14-15(9-11)
    23-10-22-14)19-17(20-16)1
    8-12-4-2-1-3-5-12/h1-7,9H
    ,8,10H2,(H,18,20,21);
    ZDINVWCJHPMIKS-UHFFFAOYSA-N    		 c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OC
    O4; O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
    ; O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4    		 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one
    4562
    3RB
    CHEMBL3622719
    ZINC000141931770    		 1 C21 H24 O2 InChI=1S/C21H24O2/c1-16(8
    -7-9-17(2)15-21(22)23)14-
    19-12-4-3-10-18-11-5-6-13
    -20(18)19/h5-9,11,13-15H,
    3-4,10,12H2,1-2H3,(H,22,2
    3)/b9-7+,16-8-,17-15+,19-
    14+;
    GVIXTTYIECEGAU-IVVJPBLYSA-N    		 O=C(O)\C=C(\C=C\C=C(/C=C2/c1c(cccc1)CCCC
    2)C)C; CC(C=CC=C(C)C=C1CCCCc2ccccc12)=CC
    (O)=O; CC(/C=C/C=C(C)\C=C\1CCCCc2ccccc\1
    2)=C\C(O)=O; C/C(=C\C(=O)O)/C=C/C=C(/C)\
    C=C\1/CCCCc2c1cccc2; CC(=CC(=O)O)C=CC=C(
    C)C=C1CCCCc2c1cccc2    		 (2E,4E,6Z,8E)-3,7-dimethyl-8-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)octa-2,4,6-trienoic acid
    4563
    3RC
    ZINC000066166983    		 1 C16 H13 N5 InChI=1S/C16H13N5/c1-2-5-
    12(6-3-1)10-21-11-15(19-2
    0-21)14-9-18-16-13(14)7-4
    -8-17-16/h1-9,11H,10H2,(H
    ,17,18);
    ZTBIRAQXLAIYLL-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4; C(
    n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4; n1nn
    (cc1c3c2cccnc2nc3)Cc4ccccc4    		 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
    4564
    3RD
    CHEMBL119235
    ZINC000004392984    		 4 C15 H14 N3 O8 P InChI=1S/C15H14N3O8P/c1-8
    -13(20)11(6-19)12(7-26-27
    (23,24)25)14(16-8)18-17-1
    0-4-2-9(3-5-10)15(21)22/h
    2-6,20H,7H2,1H3,(H,21,22)
    (H2,23,24,25)/b18-17+;
    NPBWMMRUXMTIRC-ISLYRVAYSA-N    		 Cc1c(c(c(c(n1)N=Nc2ccc(cc2)C(=O)O)COP(=O
    )(O)O)C=O)O; O=C(O)c2ccc(/N=N/c1nc(c(O)c
    (c1COP(=O)(O)O)C=O)C)cc2; Cc1c(c(c(c(n1)
    /N=N/c2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O;
    Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)
    =O)c(C=O)c1O    		 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid;
    FOBISIN101
    4565
    3RE
    CHEMBL1614778    		 1 C18 H22 N6 O2 InChI=1S/C18H22N6O2/c1-10
    -13-9-14(15-7-8-20-23-15)
    17(25)24(16(13)22-18(19)2
    1-10)11-3-5-12(26-2)6-4-1
    1/h7-9,11-12H,3-6H2,1-2H3
    ,(H,20,23)(H2,19,21,22)/t
    11-,12-;
    UDXSDTPXGCELRI-HAQNSBGRSA-N    		 CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)
    nc23)c4cc[nH]n4; CO[C@@H]1CC[C@H](CC1)N2
    C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4; Cc1
    c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CC
    C(CC4)OC; O=C2N(c1nc(nc(c1C=C2c3nncc3)C)
    N)C4CCC(OC)CC4    		 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
    4566
    3RF
    CHEMBL5274568
    ZINC000222072587    		 1 C20 H19 N7 InChI=1S/C20H19N7/c21-13-
    7-9-14(10-8-13)22-20-23-1
    6-4-2-1-3-15(16)19(25-20)
    24-18-11-17(26-27-18)12-5
    -6-12/h1-4,7-12H,5-6,21H2
    ,(H3,22,23,24,25,26,27);
    CWKAMSLBSGZMJZ-UHFFFAOYSA-N    		 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5
    n2)cc1; c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)
    Nc4cc([nH]n4)C5CC5; n1c(nc4c(c1Nc2nnc(c2
    )C3CC3)cccc4)Nc5ccc(N)cc5    		 N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
    4567
    3RG
    CHEMBL443231
    ZINC000000050907    		 1 C9 H9 N O4 InChI=1S/C9H9NO4/c11-8(12
    )5-10-7-4-2-1-3-6(7)9(13)
    14/h1-4,10H,5H2,(H,11,12)
    (H,13,14);
    PJUXPMVQAZLJEX-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NCC(=O)O; O=C(O)c1cccc
    c1NCC(=O)O; OC(=O)CNc1ccccc1C(O)=O    		 2-[(carboxymethyl)amino]benzoic acid
    4568
    3RH
    CHEMBL1738735
    ZINC000066167052    		 4 C18 H15 N3 InChI=1S/C18H15N3/c19-18-
    20-11-13-10-16(12-6-2-1-3
    -7-12)14-8-4-5-9-15(14)17
    (13)21-18/h1-9,11,16H,10H
    2,(H2,19,20,21)/t16-/m0/s
    1;
    BMOQBIIJPJVMDI-INIZCTEOSA-N    		 Nc1ncc2C[C@@H](c3ccccc3)c4ccccc4c2n1; c1
    ccc(cc1)C2Cc3cnc(nc3-c4c2cccc4)N; c1ccc(
    cc1)[C@@H]2Cc3cnc(nc3-c4c2cccc4)N; Nc1nc
    c2C[CH](c3ccccc3)c4ccccc4c2n1; n4c3c1c(c
    ccc1)C(c2ccccc2)Cc3cnc4N    		 (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
    4569
    3RI
    ZINC000039039661    		 2 C8 H17 N O5 InChI=1S/C8H17NO5/c10-2-1
    -9-3-5(11)7(13)8(14)6(12)
    4-9/h5-8,10-14H,1-4H2/t5-
    ,6-,7+,8+/m0/s1;
    VWGJHYNWDXVPIU-RULNZFCNSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](CN1CCO)O)O)O
    )O; OCCN1C[CH](O)[CH](O)[CH](O)[CH](O)C1
    ; OC1CN(CCO)CC(O)C(O)C1O; OCCN1C[C@H](O)
    [C@@H](O)[C@H](O)[C@@H](O)C1; C1C(C(C(C(
    CN1CCO)O)O)O)O    		 (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
    4570
    3RJ
    CHEMBL3605055
    ZINC000222072661    		 5 C22 H20 N8 InChI=1S/C22H20N8/c1-2-7-
    16-15(6-1)21(27-20-11-18(
    29-30-20)13-4-3-5-13)28-2
    2(26-16)25-14-8-9-17-19(1
    0-14)24-12-23-17/h1-2,6-1
    3H,3-5H2,(H,23,24)(H3,25,
    26,27,28,29,30);
    DLCOOKRUECVLCI-UHFFFAOYSA-N    		 c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)N
    c5cc([nH]n5)C6CCC6; C1CC(C1)c2[nH]nc(Nc3
    nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2; n1c(
    nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncn
    c5c6    		 N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
    4571
    3RK
    CHEMBL13922    		 4 C6 H13 N O4 InChI=1S/C6H13NO4/c8-3-1-
    7-2-4(9)6(11)5(3)10/h3-11
    H,1-2H2/t3-,4-,5+,6+/m0/s
    1;
    MRFFNLOQLBWKPJ-UNTFVMJOSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O;
    O[CH]1CNC[CH](O)[CH](O)[CH]1O; OC1C(O)C
    (O)CNCC1O; C1C(C(C(C(CN1)O)O)O)O; O[C@H]
    1CNC[C@H](O)[C@@H](O)[C@@H]1O    		 (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
    4572
    3RL
    CHEMBL83527
    DB17939
    ZINC000000899213    		 10 C16 H16 O3 InChI=1S/C16H16O3/c1-18-1
    5-9-13(10-16(11-15)19-2)4
    -3-12-5-7-14(17)8-6-12/h3
    -11,17H,1-2H3/b4-3+;
    VLEUZFDZJKSGMX-ONEGZZNKSA-N    		 O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C; COc1
    cc(cc(c1)OC)C=Cc2ccc(cc2)O; COc1cc(OC)cc
    (C=Cc2ccc(O)cc2)c1; COc1cc(OC)cc(/C=C/c2
    ccc(O)cc2)c1; COc1cc(cc(c1)OC)/C=C/c2ccc
    (cc2)O    		 Pterostilbene
    4573
    3RM
    CHEMBL1215473
    ZINC000034123542    		 2 C14 H19 Br N6 O InChI=1S/C14H19BrN6O/c15-
    11-1-3-12(4-2-11)22-10-9-
    20-5-7-21(8-6-20)14-17-13
    (16)18-19-14/h1-4H,5-10H2
    ,(H3,16,17,18,19);
    GGFPYJPCWQIIKE-UHFFFAOYSA-N    		 Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2;
    c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br;
    Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3    		 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
    4574
    3RN
    ZINC000001568570    		 2 C6 H8 O2 InChI=1S/C6H8O2/c7-4-5-2-
    1-3-6(5)8/h2,7H,1,3-4H2;
    DQTFESRTIZHRRO-UHFFFAOYSA-N    		 O=C1C(=CCC1)CO; C1CC(=O)C(=C1)CO; OCC1=C
    CCC1=O    		 2-(hydroxymethyl)cyclopent-2-en-1-one
    4575
    3RO
    CHEMBL3990764
    ZINC000095920707    		 2 C13 H11 Cl N2 O4 InChI=1S/C13H11ClN2O4/c14
    -8-3-1-2-7(6-8)4-5-9-10(1
    2(18)19)15-13(20)16-11(9)
    17/h1-3,6H,4-5H2,(H,18,19
    )(H2,15,16,17,20);
    QORUWPNKQKIBAJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CCC2=C(NC(=O)NC2=O)C(=O)O;
    OC(=O)C1=C(CCc2cccc(Cl)c2)C(=O)NC(=O)N1
    ; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(Cl)c
    2    		 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    4576
    3RP
    CHEMBL1738736
    ZINC000066167053    		 2 C12 H11 Cl2 N3 O InChI=1S/C12H11Cl2N3O/c1-
    6-3-10(17-12(15)16-6)7-4-
    11(18-2)9(14)5-8(7)13/h3-
    5H,1-2H3,(H2,15,16,17);
    KYSQWARAEPTJAQ-UHFFFAOYSA-N    		 COc1cc(c(Cl)cc1Cl)c2cc(C)nc(N)n2; Cc1cc(
    nc(n1)N)c2cc(c(cc2Cl)Cl)OC; Clc1c(OC)cc(
    c(Cl)c1)c2nc(nc(c2)C)N    		 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-amine
    4577
    3RQ
    CHEMBL1738737
    ZINC000066167054    		 2 C15 H10 Cl2 N4 O InChI=1S/C15H10Cl2N4O/c1-
    7-20-14(13-8(5-18)6-19-15
    (13)21-7)9-3-12(22-2)11(1
    7)4-10(9)16/h3-4,6H,1-2H3
    ,(H,19,20,21);
    XQAFNWQVIXKAPE-UHFFFAOYSA-N    		 Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)
    OC; COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C
    #N)c23; Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)
    C)c(Cl)c3    		 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    4578
    3RR
    CHEMBL1738738
    ZINC000066167055    		 2 C16 H12 Cl2 N4 O InChI=1S/C16H12Cl2N4O/c1-
    7-10(6-19)14-15(21-8(2)22
    -16(14)20-7)9-4-13(23-3)1
    2(18)5-11(9)17/h4-5H,1-3H
    3,(H,20,21,22);
    MCTFCIHBXQNCGL-UHFFFAOYSA-N    		 Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(C
    l)c3; Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3C
    l)Cl)OC)C#N; COc1cc(c(Cl)cc1Cl)c2nc(C)nc
    3[nH]c(C)c(C#N)c23    		 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    4579
    3RS
    CHEMBL1821728
    ZINC000072178837    		 1 C27 H33 N3 O2 InChI=1S/C27H33N3O2/c1-17
    -7-5-6-8-23(17)19-9-10-24
    -20(14-19)15-21(25(28)30-
    24)13-18(2)26(31)29-22-11
    -12-32-27(3,4)16-22/h5-10
    ,14-15,18,22H,11-13,16H2,
    1-4H3,(H2,28,30)(H,29,31)
    /t18-,22-/m1/s1;
    QMSHBBGXSXAGOO-XMSQKQJNSA-N    		 Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O)
    NC4CCOC(C4)(C)C; C[C@H](Cc1cc2cc(ccc2nc1
    N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4; O
    =C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2
    C)ccc4nc3N; Cc1ccccc1c2ccc3c(c2)cc(c(n3)
    N)C[C@@H](C)C(=O)N[C@@H]4CCOC(C4)(C)C; C
    [CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[
    CH]4CCOC(C)(C)C4    		 (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide
    4580
    3RT
    ZINC000139737242    		 1 C24 H29 N7 O2 InChI=1S/C24H29N7O2/c1-2-
    19(14-16-6-10-32-11-7-16)
    31-22(3-1)27-24(30-31)26-
    18-4-5-20-21(15-18)28-29-
    23(20)25-17-8-12-33-13-9-
    17/h1-5,15-17H,6-14H2,(H,
    26,30)(H2,25,28,29);
    SHDAHIVOLRESPS-UHFFFAOYSA-N    		 c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5
    CCOCC5)CC6CCOCC6; C1CC(CCO1)Cc2cccc3nc(N
    c4ccc5c([nH]nc5NC6CCOCC6)c4)nn23; n6c(NC
    1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)
    cc5n6    		 N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
    4581
    3RU
    CHEMBL1821813
    ZINC000072142734    		 1 C19 H25 N3 O InChI=1S/C19H25N3O/c20-19
    -16(12-15-8-4-5-9-17(15)2
    2-19)10-11-18(23)21-13-14
    -6-2-1-3-7-14/h4-5,8-9,12
    ,14H,1-3,6-7,10-11,13H2,(
    H2,20,22)(H,21,23);
    YOUIXYWUUXULRM-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3;
    Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3; O=C(NC
    C1CCCCC1)CCc2cc3ccccc3nc2N    		 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
    4582
    3RV
    ZINC000263621061    		 1 C21 H13 F N2 O3 S InChI=1S/C21H13FN2O3S/c22
    -14-8-9-17(16(11-14)20(26
    )27)23-21-24-19(25)18(28-
    21)10-13-6-3-5-12-4-1-2-7
    -15(12)13/h1-11H,(H,26,27
    )(H,23,24,25)/b18-10-;
    SWEIVYMGBOSFGN-ZDLGFXPLSA-N    		 c1ccc2c(c1)cccc2C=C3C(=O)N=C(S3)Nc4ccc(c
    c4C(=O)O)F; OC(=O)c1cc(F)ccc1NC2=NC(=O)C
    (S2)=Cc3cccc4ccccc34; O=C(O)c1cc(F)ccc1N
    C2=NC(=O)C(\S2)=C\c4c3ccccc3ccc4; OC(=O)
    c1cc(F)ccc1NC2=NC(=O)/C(S2)=C/c3cccc4ccc
    cc34; c1ccc2c(c1)cccc2/C=C\3/C(=O)N=C(S3
    )Nc4ccc(cc4C(=O)O)F    		 5-fluoro-2-{[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
    4583
    3RW
    CHEMBL1940244
    ZINC000073221751    		 1 C21 H22 N8 O InChI=1S/C21H22N8O/c1-13(
    2)29-11-15(18-20(22)26-12
    -27-21(18)29)19(30)16-9-2
    4-10-17(28-16)25-7-5-14-4
    -3-6-23-8-14/h3-4,6,8-13H
    ,5,7H2,1-2H3,(H,25,28)(H2
    ,22,26,27);
    WMUOCKJUZCEMCY-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc
    4cccnc4; CC(C)n1cc(C(=O)c2cncc(NCCc3cccn
    c3)n2)c4c(N)ncnc14; O=C(c2c1c(ncnc1n(c2)
    C(C)C)N)c4nc(NCCc3cccnc3)cnc4    		 [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
    4584
    3RX    		 2 C22 H38 N2 InChI=1S/C22H38N2/c1-16(2
    )5-4-6-17(3)7-8-23-9-10-2
    4-22-20-12-18-11-19(14-20
    )15-21(22)13-18/h5,7,18-2
    4H,4,6,8-15H2,1-3H3/b17-7
    +/t18-,19+,20-,21+,22-;
    JFIBVDBTCDTBRH-QMMKEILMSA-N    		 CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3;
    CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)
    C; CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)
    C; C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\
    C)(\C)C; CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC
    (C2)CC1C3    		 N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
    4585
    3RY    		 1 C21 H16 N2 O3 S InChI=1S/C21H16N2O3S/c24-
    19-18(12-14-8-5-7-13-6-1-
    2-9-15(13)14)27-21(23-19)
    22-17-11-4-3-10-16(17)20(
    25)26/h1-11,27H,12H2,(H,2
    5,26)(H,22,23,24);
    LOJPZHDHFDLIRT-UHFFFAOYSA-N    		 O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3
    cccc4; OC(=O)c1ccccc1NC2=NC(=O)C(=[SH]2)
    Cc3cccc4ccccc34; c1ccc2c(c1)cccc2CC3=SC(
    =NC3=O)Nc4ccccc4C(=O)O    		 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid
    4586
    3RZ
    ZINC000064746409    		 1 C13 H12 N6 O InChI=1S/C13H12N6O/c1-7-1
    6-11-8(12(14)17-7)3-2-4-9
    (11)13(20)18-10-5-6-15-19
    -10/h2-6H,1H3,(H2,14,16,1
    7)(H2,15,18,19,20);
    DMLHUAFVSLGSDJ-UHFFFAOYSA-N    		 O=C(c2c1nc(nc(N)c1ccc2)C)Nc3nncc3; Cc1nc
    2c(cccc2C(=O)Nc3cc[nH]n3)c(n1)N; Cc1nc(N
    )c2cccc(C(=O)Nc3cc[nH]n3)c2n1    		 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carboxamide
    4587
    3S0
    ZINC000219058912    		 8 C16 H18 N4 O9 S InChI=1S/C16H18N4O9S/c1-2
    7-20-10(8-3-2-4-28-8)12(2
    1)18-11(15(24)25)13-19-9(
    14(22)23)7(6-30-13)5-29-1
    6(17)26/h2-4,7,11,13H,5-6
    H2,1H3,(H2,17,26)(H,18,21
    )(H,22,23)(H,24,25)/b20-1
    0-/t7-,11-,13+/m0/s1;
    AYUIRPIPSPPXAA-NEHUYCMOSA-N    		 O=C(O)C(NC(=O)C(=N\OC)/c1occc1)C2N=C(C(=
    O)O)C(COC(=O)N)CS2; CO\N=C(/C(=O)N[C@@H]
    ([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O
    )=O)c2occc2; CON=C(C(=O)N[CH]([CH]1SC[CH
    ](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2;
    CON=C(c1ccco1)C(=O)NC(C2N=C(C(CS2)COC(=O
    )N)C(=O)O)C(=O)O; CO/N=C(/c1ccco1)\C(=O)
    N[C@@H]([C@@H]2N=C([C@H](CS2)COC(=O)N)C(
    =O)O)C(=O)O    		 (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    4588
    3S1
    ZINC000095921371    		 1 C16 H13 N O2 InChI=1S/C16H13NO2/c18-10
    -13-3-1-2-4-14(13)11-5-6-
    15-12(9-11)7-8-17-16(15)1
    9/h1-9,18H,10H2,(H,17,19);
    UYPQNXCIONEUFC-UHFFFAOYSA-N    		 O=C2c3ccc(c1ccccc1CO)cc3C=CN2; c1ccc(c(c
    1)CO)c2ccc3c(c2)C=CNC3=O; OCc1ccccc1c2cc
    c3C(=O)NC=Cc3c2    		 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
    4589
    3S2
    ZINC000066167056    		 1 C11 H22 N4 O5 S InChI=1S/C11H22N4O5S/c1-1
    2-5-2-3-6-13-11(17)15-7-4
    -9(10(15)8-16)14-21(18,19
    )20/h8-10,12,14H,2-7H2,1H
    3,(H,13,17)(H,18,19,20)/t
    9-,10-/m1/s1;
    KICDPLXBZKSLNF-NXEZZACHSA-N    		 CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=
    O)O; CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=
    O)[C@H]1C=O; CNCCCCNC(=O)N1CCC(C1C=O)NS(
    =O)(=O)O; CNCCCCNC(=O)N1CC[CH](N[S](O)(=
    O)=O)[CH]1C=O; O=C(NCCCCNC)N1C(C=O)C(NS(
    =O)(=O)O)CC1    		 [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid
    4590
    3S3    		 4 C16 H20 N3 O5 S InChI=1S/C16H19N3O5S/c1-8
    -7-25-14(19-11(8)15(21)22
    )12(16(23)24)18-13(20)10(
    17)9-5-3-2-4-6-9/h2-6,8,1
    0,12,14H,7,17H2,1H3,(H,18
    ,20)(H,21,22)(H,23,24)/p+
    1/t8-,10-,12+,14-/m1/s1;
    IEICSSILTYFRBD-QLXFMQRKSA-O    		 C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)
    O)NC(=O)[C@@H](c2ccccc2)[NH3+]; C[CH]1CS
    [CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c
    2ccccc2)C(O)=O; CC1CSC(N=C1C(=O)O)C(C(=O
    )O)NC(=O)C(c2ccccc2)[NH3+]; O=C(O)C(NC(=
    O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2
    ; C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=
    O)[C@H]([NH3+])c2ccccc2)C(O)=O    		 (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
    4591
    3S4
    ZINC000114243420    		 2 C6 H13 O7 P InChI=1S/C6H13O7P/c1-6(2-
    3-7,4-5(8)9)13-14(10,11)1
    2/h7H,2-4H2,1H3,(H,8,9)(H
    2,10,11,12)/t6-/m1/s1;
    VWCNCYQNEAUWMQ-ZCFIWIBFSA-N    		 O=P(OC(CCO)(C)CC(=O)O)(O)O; C[C@@](CCO)(
    CC(=O)O)OP(=O)(O)O; C[C](CCO)(CC(O)=O)O[
    P](O)(O)=O; CC(CCO)(CC(=O)O)OP(=O)(O)O;
    C[C@@](CCO)(CC(O)=O)O[P](O)(O)=O    		 (3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid
    4592
    3S5
    CHEMBL21832
    ZINC000004095756    		 4 C3 H9 N3 O3 S InChI=1S/C3H9N3O3S/c4-3(5
    )6-1-2-10(7,8)9/h1-2H2,(H
    4,4,5,6)(H,7,8,9);
    JKLRIMRKZBSSED-UHFFFAOYSA-N    		 C(CS(=O)(=O)O)NC(=N)N; O=S(=O)(O)CCNC(=[
    N@H])N; [H]/N=C(/N)\NCCS(=O)(=O)O; NC(=N
    )NCC[S](O)(=O)=O    		 Taurocyamine;
    2-carbamimidamidoethanesulfonic acid
    4593
    3S6
    ZINC000263621350    		 2 C9 H16 O6 InChI=1S/C9H16O6/c1-2-3-1
    4-9-7(13)6(12)8(15-9)5(11
    )4-10/h2,5-13H,1,3-4H2/t5
    -,6-,7-,8+,9-/m1/s1;
    ZOIPKVBHIUBYNB-GOFVFXDOSA-N    		 OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[CH]1O;
    C=CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H
    ](CO)O)O)O; C=CCOC1C(C(C(O1)C(CO)O)O)O;
    O(C/C=C)C1OC(C(O)C1O)C(O)CO; OC[C@@H](O)
    [C@@H]1O[C@@H](OCC=C)[C@H](O)[C@H]1O    		 prop-2-en-1-yl beta-D-galactofuranoside;
    prop-2-en-1-yl beta-D-galactoside;
    prop-2-en-1-yl D-galactoside;
    prop-2-en-1-yl galactoside
    4594
    3S9
    CHEMBL3896749
    ZINC000001685312    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c11-6
    -7-12-10(13)14-8-9-4-2-1-
    3-5-9/h1-5H,7-8H2,(H,12,1
    3);
    DVUXKEFDAGQPQU-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)NCC#N; O=C(NCC#N)OCc1cc
    ccc1; N#CCNC(=O)OCc1ccccc1    		 benzyl (cyanomethyl)carbamate
    4595
    3SA    		 0 C19 H33 N O13 InChI=1S/C19H33NO13/c1-5-
    9(20-7-2-6(3-21)10(23)13(
    26)11(7)24)12(25)16(29)19
    (31-5)33-17-8(4-22)32-18(
    30)15(28)14(17)27/h2,5,7-
    30H,3-4H2,1H3/t5-,7+,8-,9
    -,10-,11+,12+,13+,14-,15-
    ,16-,17-,18+,19-/m1/s1;
    SNMISNLUIRCRQE-SFSRYZOZSA-N    		 OC3C(OC2OC(C)C(NC1C=C(CO)C(O)C(O)C1O)C(O
    )C2O)C(OC(O)C3O)CO; C[C@H]1O[C@H](O[C@H]
    2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C
    @H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@
    H](O)[C@H](O)[C@H]3O; C[CH]1O[CH](O[CH]2
    [CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH
    ](O)[CH]1N[CH]3C=C(CO)[CH](O)[CH](O)[CH]
    3O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O
    )CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)
    O)O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)
    CO)O)O)NC3C=C(C(C(C3O)O)O)CO    		 ACARBOSE DERIVED TRISACCHARIDE;
    4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ERY THRO-HEXOPYRANOSE
    4596
    3SB
    ZINC000095921076    		 1 C16 H17 N3 O3 InChI=1S/C16H17N3O3/c1-10
    -7-12(20)8-14(21)13(10)9-
    18-19-16(22)15(17)11-5-3-
    2-4-6-11/h2-9,15,20-21H,1
    7H2,1H3,(H,19,22)/b18-9+/
    t15-/m0/s1;
    AZDBUHXHTHEIHT-UPAIAECRSA-N    		 Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O
    )O; O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2
    )N; Cc1cc(cc(c1C=NNC(=O)C(c2ccccc2)N)O)O
    ; Cc1cc(O)cc(O)c1C=NNC(=O)[CH](N)c2ccccc
    2; Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2
    ccccc2    		 (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide
    4597
    3SC
    DB07065
    ZINC000033295963    		 1 C19 H12 Cl2 N6 S InChI=1S/C19H12Cl2N6S/c20
    -14-3-1-2-13(18(14)21)15-
    8-17(24-9-12-4-6-23-7-5-1
    2)27-19(26-15)16(10-25-27
    )28-11-22/h1-8,10,24H,9H2;
    AHPKUZJCNHGFQA-UHFFFAOYSA-N    		 Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2
    )c4Cl; Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4n
    cc(SC#N)c4n2; c1cc(c(c(c1)Cl)Cl)c2cc(n3c
    (n2)c(cn3)SC#N)NCc4ccncc4    		 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
    4598
    3SD
    ZINC000098208465    		 4 C32 H41 N5 O5 InChI=1S/C32H41N5O5/c1-21
    -11-13-24(14-12-21)19-33-
    29(39)25(16-15-23-9-7-6-8
    -10-23)35-30(40)26(18-28(
    38)34-20-32(3,4)5)36-31(4
    1)27-17-22(2)42-37-27/h6-
    14,17,25-26H,15-16,18-20H
    2,1-5H3,(H,33,39)(H,34,38
    )(H,35,40)(H,36,41)/t25-,
    26-/m0/s1;
    KVWOEKNSWWTEAJ-UIOOFZCWSA-N    		 Cc1ccc(cc1)CNC(=O)C(CCc2ccccc2)NC(=O)C(C
    C(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C; Cc1ccc
    (cc1)CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]
    (CC(=O)NCC(C)(C)C)NC(=O)c3cc(on3)C; Cc1o
    nc(c1)C(=O)N[CH](CC(=O)NCC(C)(C)C)C(=O)N
    [CH](CCc2ccccc2)C(=O)NCc3ccc(C)cc3; Cc1o
    nc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O
    )N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3;
    O=C(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C)CCc2cc
    ccc2)CC(=O)NCC(C)(C)C)c3noc(c3)C    		 N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide
    4599
    3SE
    CHEMBL1945701
    ZINC000073199854    		 1 C14 H15 F3 N4 O2 S InChI=1S/C14H15F3N4O2S/c1
    5-14(16,17)4-1-10(22)21-6
    -2-9(3-7-21)12-19-11(20-2
    3-12)13-18-5-8-24-13/h5,8
    -9H,1-4,6-7H2;
    HHWOKDABGQJATF-UHFFFAOYSA-N    		 FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC
    3; c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(
    F)(F)F; FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n
    2)c3sccn3    		 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
    4600
    3SF
    CHEMBL1946956
    ZINC000082155298    		 1 C15 H17 F3 N4 O2 S InChI=1S/C15H17F3N4O2S/c1
    6-15(17,18)5-1-2-11(23)22
    -7-3-10(4-8-22)13-20-12(2
    1-24-13)14-19-6-9-25-14/h
    6,9-10H,1-5,7-8H2;
    WIFDOUQOJULUSV-UHFFFAOYSA-N    		 FC(F)(F)CCCC(=O)N3CCC(c1onc(n1)c2nccs2)C
    C3; FC(F)(F)CCCC(=O)N1CCC(CC1)c2onc(n2)c
    3sccn3; c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O
    )CCCC(F)(F)F    		 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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