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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43201 ZY1
    CHEMBL539436
    ZINC000038998652    		 1 C32 H38 N4 O5 S InChI=1S/C32H38N4O5S/c1-4
    -24-21-36-13-14-42(39,40)
    35(2)29-18-25(17-27(24)31
    (29)36)32(38)34-28(16-22-
    9-6-5-7-10-22)30(37)20-33
    -19-23-11-8-12-26(15-23)4
    1-3/h5-12,15,17-18,21,28,
    30,33,37H,4,13-14,16,19-2
    0H2,1-3H3,(H,34,38)/t28-,
    30+/m0/s1;
    MNGUVHPNHVMEDL-MFMCTBQISA-N    		 O=C(c2cc3c1n(cc(c1c2)CC)CCS(=O)(=O)N3C)N
    C(Cc4ccccc4)C(O)CNCc5cccc(OC)c5; CCc1cn2
    c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4cc
    ccc4)C(CNCc5cccc(c5)OC)O; CCc1cn2CC[S](=
    O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4cccc
    c4)[CH](O)CNCc5cccc(OC)c5; CCc1cn2CC[S](
    =O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4c
    cccc4)[C@H](O)CNCc5cccc(OC)c5; CCc1cn2c3
    c1cc(cc3[N@](S(=O)(=O)CC2)C)C(=O)N[C@@H]
    (Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O    		 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
    43202 ZY2
    ZINC000038998944    		 1 C32 H41 N5 O5 S InChI=1S/C32H41N5O5S/c1-4
    -36-13-14-37-15-16-43(40,
    41)35(2)28-19-25(20-29(36
    )31(28)37)32(39)34-27(18-
    23-9-6-5-7-10-23)30(38)22
    -33-21-24-11-8-12-26(17-2
    4)42-3/h5-12,17,19-20,27,
    30,33,38H,4,13-16,18,21-2
    2H2,1-3H3,(H,34,39)/t27-,
    30+/m0/s1;
    UKAHVQYVCSVAKY-BHBYDHKZSA-N    		 CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC
    (Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C; CCN1CC
    N2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@
    H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C;
    O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5
    cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5; CCN1C
    CN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C
    @@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5;
    CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=
    O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE
    43203 ZY3
    ZINC000038998991    		 1 C31 H40 N4 O5 S InChI=1S/C31H40N4O5S/c1-4
    -33-27-18-24(19-29-26(27)
    14-9-15-41(38,39)35(29)2)
    31(37)34-28(17-22-10-6-5-
    7-11-22)30(36)21-32-20-23
    -12-8-13-25(16-23)40-3/h5
    -8,10-13,16,18-19,28,30,3
    2-33,36H,4,9,14-15,17,20-
    21H2,1-3H3,(H,34,37)/t28-
    ,30+/m0/s1;
    JAQQVYMOVUUAHB-MFMCTBQISA-N    		 CCNc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[
    CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4; CC
    Nc1cc(cc2N(C)[S](=O)(=O)CCCc12)C(=O)N[C@
    @H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4; C
    CNc1cc(cc2c1CCCS(=O)(=O)N2C)C(=O)N[C@@H]
    (Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O; O=C
    (c1cc2c(c(NCC)c1)CCCS(=O)(=O)N2C)NC(Cc3c
    cccc3)C(O)CNCc4cccc(OC)c4; CCNc1cc(cc2c1
    CCCS(=O)(=O)N2C)C(=O)NC(Cc3ccccc3)C(CNCc
    4cccc(c4)OC)O    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1-BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
    43204 ZY4
    ZINC000038998945    		 1 C29 H38 N4 O6 S InChI=1S/C29H38N4O6S/c1-3
    -33-18-21-11-14-40(37,38)
    32(2)24-16-22(17-25(33)27
    (21)24)28(34)31-26(15-20-
    7-5-4-6-8-20)29(35,36)19-
    30-23-9-12-39-13-10-23/h4
    -8,16-18,23,26,30,35-36H,
    3,9-15,19H2,1-2H3,(H,31,3
    4)/t26-/m0/s1;
    LMEDJLLRHRUTJN-SANMLTNESA-N    		 CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N
    C(Cc4ccccc4)C(CNC5CCOCC5)(O)O; CCn1cc2CC
    [S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc
    4ccccc4)C(O)(O)CNC5CCOCC5; O=C(NC(Cc1ccc
    cc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)
    S(=O)(=O)CC4)c5)CC; CCn1cc2c3c1cc(cc3N(S
    (=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(C
    NC5CCOCC5)(O)O; CCn1cc2CC[S](=O)(=O)N(C)
    c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(
    O)CNC5CCOCC5    		 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
    43205 ZY5
    CHEMBL1162395
    ZINC000040950313    		 10 C18 H18 N2 O2 InChI=1S/C18H18N2O2/c1-22
    -17-11-16(21)7-6-13(17)10
    -14-4-3-9-20-18(14)15-5-2
    -8-19-12-15/h2,5-8,10-12,
    21H,3-4,9H2,1H3/b14-10+;
    KXAAIPFSUGPVMQ-GXDHUFHOSA-N    		 COc1cc(O)ccc1\C=C2/CCCN=C2c3cccnc3; COc1
    cc(ccc1\C=C\2/CCCN=C2c3cccnc3)O; Oc1ccc(
    c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3; COc1cc(
    O)ccc1C=C2CCCN=C2c3cccnc3; COc1cc(ccc1C=
    C2CCCN=C2c3cccnc3)O    		 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL
    43206 ZY6
    CHEMBL562314
    DB08774
    ZINC000039001862    		 1 C17 H19 N5 O InChI=1S/C17H19N5O/c18-8-
    13-11-22(6-7-23-13)16-14(
    12-4-2-1-3-5-12)9-19-17-1
    5(16)10-20-21-17/h1-5,9-1
    0,13H,6-8,11,18H2,(H,19,2
    0,21)/t13-/m0/s1;
    YBRZCAKSBYWZTC-ZDUSSCGKSA-N    		 n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN; c
    1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[n
    H]3; NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4c
    cccc4; NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4
    ccccc4; c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN
    )cn[nH]3    		 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
    43207 ZY7
    CHEMBL134713
    DB05708
    ZINC000000000860    		 10 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-22
    -17-8-7-14(18(12-17)23-2)
    11-15-5-4-10-21-19(15)16-
    6-3-9-20-13-16/h3,6-9,11-
    13H,4-5,10H2,1-2H3/b15-11
    +;
    RPYWXZCFYPVCNQ-RVDMUPIBSA-N    		 COc1ccc(\C=C2/CCCN=C2c3cccnc3)c(OC)c1; O
    (c1ccc(c(OC)c1)\C=C2\C(=NCCC2)c3cccnc3)C
    ; COc1ccc(c(c1)OC)\C=C\2/CCCN=C2c3cccnc3
    ; COc1ccc(c(c1)OC)C=C2CCCN=C2c3cccnc3; C
    Oc1ccc(C=C2CCCN=C2c3cccnc3)c(OC)c1    		 (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE
    43208 ZY8
    CHEMBL100940
    ZINC000003874478    		 8 C26 H25 N O4 InChI=1S/C26H25NO4/c28-18
    -8-7-15-11-20-26(29)12-17
    -16-3-1-2-4-19(16)30-22(1
    7)24-25(26,21(15)23(18)31
    -24)9-10-27(20)13-14-5-6-
    14/h1-4,7-8,14,20,24,28-2
    9H,5-6,9-13H2/t20-,24+,25
    +,26-/m1/s1;
    ZHVWWEYETMPAMX-IFKAHUTRSA-N    		 c1ccc2c(c1)c3c(o2)C4C56CCN(C(C5(C3)O)Cc7
    c6c(c(cc7)O)O4)CC8CC8; Oc1ccc2C[CH]3N(CC
    [C]45[CH](Oc1c24)c6oc7ccccc7c6C[C]35O)CC
    8CC8; c1ccc2c(c1)c3c(o2)[C@H]4[C@@]56CCN
    ([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC
    8CC8; Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc
    1c24)c6oc7ccccc7c6C[C@@]35O)CC8CC8; OC12
    Cc3c(oc4ccccc43)C3Oc4c(O)ccc5CC1N(CC1CC1
    )CCC32c54    		 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol
    43209 ZY9
    ZINC000035269649    		 0 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c8-4-5-
    2-1-3-6(9-5)7(10)11/h1-3H
    ,4,8H2,(H,10,11);
    KKWKBQBRQWNTPN-UHFFFAOYSA-N    		 NCc1cccc(n1)C(O)=O; c1cc(nc(c1)C(=O)O)CN 6-(aminomethyl)pyridine-2-carboxylic acid
    43210 ZYA
    CHEMBL68828
    DB08775
    ZINC000026272137    		 1 C21 H23 F N2 O5 InChI=1S/C21H23FN2O5/c1-1
    4(19(26)12-22)23-20(27)18
    (11-15-7-9-17(25)10-8-15)
    24-21(28)29-13-16-5-3-2-4
    -6-16/h2-10,14,18,25H,11-
    13H2,1H3,(H,23,27)(H,24,2
    8)/t14-,18-/m0/s1;
    RYABQRLJLIHDIP-KSSFIOAISA-N    		 CC(C(=O)CF)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=
    O)OCc2ccccc2; C[C@H](NC(=O)[C@H](Cc1ccc(
    O)cc1)NC(=O)OCc2ccccc2)C(=O)CF; C[CH](NC
    (=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C
    (=O)CF; FCC(=O)C(NC(=O)C(NC(=O)OCc1ccccc
    1)Cc2ccc(O)cc2)C; CC(C(=O)CF)NC(=O)C(Cc1
    ccc(cc1)O)NC(=O)OCc2ccccc2    		 BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE;
    Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobutan-2-yl]-L-tyrosinamide
    43211 ZYB
    ZINC000012649842    		 0 C7 H7 F N2 O InChI=1S/C7H7FN2O/c8-6-3-
    1-5(2-4-6)7(9)10-11/h1-4,
    11H,(H2,9,10);
    OSUPWUQRPLIJKX-UHFFFAOYSA-N    		 NC(=N\O)/c1ccc(F)cc1; NC(=NO)c1ccc(F)cc1
    ; c1cc(ccc1C(=NO)N)F; c1cc(ccc1/C(=N/O)/
    N)F; Fc1ccc(C(=N\O)\N)cc1    		 4-Fluorobenzamidoxime
    43212 ZYC
    CHEMBL286796
    DB11285
    ZINC000000160496    		 7 C12 H14 O4 InChI=1S/C12H14O4/c1-3-16
    -12(14)7-5-9-4-6-10(13)11
    (8-9)15-2/h4-8,13H,3H2,1-
    2H3/b7-5+;
    ATJVZXXHKSYELS-FNORWQNLSA-N    		 CCOC(=O)C=Cc1ccc(c(c1)OC)O; CCOC(=O)/C=C
    /c1ccc(c(c1)OC)O; CCOC(=O)\C=C\c1ccc(O)c
    (OC)c1; CCOC(=O)C=Cc1ccc(O)c(OC)c1; O=C(
    OCC)\C=C\c1cc(OC)c(O)cc1    		 ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;
    ethyl ferulate
    43213 ZYD
    ZINC000095920986    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-20-2
    2(18-23(28)19-25(20)29)13
    -12-21-10-8-16-27(17-9-11
    -24(21)27)15-7-5-4-6-14-2
    6(2,3)30/h12-13,23-25,28-
    30H,1,4-11,14-19H2,2-3H3/
    b21-12+,22-13-/t23-,24+,2
    5+,27-/m1/s1;
    FJGYNKGWOKETAA-AXVRRUDCSA-N    		 CC(C)(O)CCCCCC[C@@]12CCC[C@H]1C(/CCC2)=C
    /C=C3/C[C@@H](O)C[C@H](O)C3=C; OC3C(=C)\
    C(=C/C=C1\CCCC2(CCCCCCC(O)(C)C)CCCC12)CC
    (O)C3; CC(C)(CCCCCCC12CCCC1C(=CC=C3CC(CC
    (C3=C)O)O)CCC2)O; CC(C)(CCCCCC[C@@]12CCC
    [C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)
    O)/CCC2)O; CC(C)(O)CCCCCC[C]12CCC[CH]1C(
    CCC2)=CC=C3C[CH](O)C[CH](O)C3=C    		 (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
    43214 ZYE
    CHEMBL529838
    ZINC000038998431    		 1 C33 H38 N4 O4 InChI=1S/C33H38N4O4/c1-3-
    36-16-14-27-29(36)19-25(2
    0-30(27)37-15-8-13-32(37)
    39)33(40)35-28(18-23-9-5-
    4-6-10-23)31(38)22-34-21-
    24-11-7-12-26(17-24)41-2/
    h4-7,9-12,14,16-17,19-20,
    28,31,34,38H,3,8,13,15,18
    ,21-22H2,1-2H3,(H,35,40)/
    t28-,31+/m0/s1;
    BARAICYUEPEIRD-QCENPCRXSA-N    		 CCn1ccc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](C
    c4ccccc4)[C@H](O)CNCc5cccc(OC)c5; CCn1cc
    c2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4cccc
    c4)[C@@H](CNCc5cccc(c5)OC)O; CCn1ccc2c1c
    c(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5
    cccc(c5)OC)O; CCn1ccc2c1cc(cc2N3CCCC3=O)
    C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC
    )c5; O=C5N(c1cc(cc2c1ccn2CC)C(=O)NC(Cc3c
    cccc3)C(O)CNCc4cccc(OC)c4)CCC5    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-CARBOXAMIDE
    43215 ZYF
    ZINC000098209684    		 3 C37 H53 N5 O12 InChI=1S/C37H53N5O12/c1-2
    5(23-31(44)38-27-16-11-14
    -22-42(52)36(27)49)54-37(
    50)28(39-34(48)29-24-53-3
    5(40-29)26-15-9-10-18-30(
    26)43)17-12-13-21-41(51)3
    2(45)19-7-5-3-2-4-6-8-20-
    33(46)47/h7,9-10,15,18-19
    ,25,27-29,43,51-52H,2-6,8
    ,11-14,16-17,20-24H2,1H3,
    (H,38,44)(H,39,48)(H,46,4
    7)/b19-7-/t25-,27-,28-,29
    -/m0/s1;
    DRNVRDPDTBNRNR-SFCJKLQFSA-N    		 C[C@@H](CC(=O)N[C@H]1CCCCN(C1=O)O)OC(=O)
    [C@H](CCCCN(C(=O)/C=C\CCCCCCCC(=O)O)O)NC
    (=O)[C@@H]2COC(=N2)c3ccccc3O; O=C(NC(C(=
    O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)CCCCN(O)C
    (=O)\C=C/CCCCCCCC(=O)O)C2N=C(OC2)c3c(O)c
    ccc3; C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)OC(
    =O)[CH](CCCCN(O)C(=O)C=CCCCCCCCC(O)=O)NC
    (=O)[CH]2COC(=N2)c3ccccc3O; C[C@@H](CC(=
    O)N[C@H]1CCCCN(O)C1=O)OC(=O)[C@H](CCCCN(
    O)C(=O)\C=C/CCCCCCCC(O)=O)NC(=O)[C@@H]2C
    OC(=N2)c3ccccc3O; CC(CC(=O)NC1CCCCN(C1=O
    )O)OC(=O)C(CCCCN(C(=O)C=CCCCCCCCC(=O)O)O
    )NC(=O)C2COC(=N2)c3ccccc3O
    43216 ZYG
    ZINC000098209685    		 1 C35 H53 N5 O12 InChI=1S/C35H53N5O12/c1-2
    3(21-29(42)36-25-14-9-12-
    20-40(50)34(25)47)52-35(4
    8)26(37-32(46)27-22-51-33
    (38-27)24-13-7-8-16-28(24
    )41)15-10-11-19-39(49)30(
    43)17-5-3-2-4-6-18-31(44)
    45/h7-8,13,16,23,25-27,35
    ,41,48-50H,2-6,9-12,14-15
    ,17-22H2,1H3,(H,36,42)(H,
    37,46)(H,44,45)/t23-,25-,
    26-,27-,35+/m0/s1;
    IAYIKQLBDQWIRR-QMSOLXAJSA-N    		 C[CH](CC(=O)N[CH]1CCCCN(O)C1=O)O[CH](O)[
    CH](CCCCN(O)C(=O)CCCCCCCC(O)=O)NC(=O)[CH
    ]2COC(=N2)c3ccccc3O; O=C(NC(CCCCN(O)C(=O
    )CCCCCCCC(=O)O)C(O)OC(C)CC(=O)NC1C(=O)N(
    O)CCCC1)C2N=C(OC2)c3c(O)cccc3; CC(CC(=O)
    NC1CCCCN(C1=O)O)OC(C(CCCCN(C(=O)CCCCCCCC
    (=O)O)O)NC(=O)C2COC(=N2)c3ccccc3O)O; C[C
    @@H](CC(=O)N[C@H]1CCCCN(C1=O)O)O[C@H]([C
    @H](CCCCN(C(=O)CCCCCCCC(=O)O)O)NC(=O)[C@
    @H]2COC(=N2)c3ccccc3O)O; C[C@@H](CC(=O)N
    [C@H]1CCCCN(O)C1=O)O[C@@H](O)[C@H](CCCCN
    (O)C(=O)CCCCCCCC(O)=O)NC(=O)[C@@H]2COC(=
    N2)c3ccccc3O
    43217 ZYH
    CHEMBL1615314
    ZINC000064746721    		 1 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c32-2
    4(19-7-8-21-22(15-19)33-2
    3(28-21)18-5-2-1-3-6-18)3
    1-16-20(17-31)29-11-13-30
    (14-12-29)25-26-9-4-10-27
    -25/h4,7-10,15,18,20H,1-3
    ,5-6,11-14,16-17H2;
    IABLYMUVWHQTGC-UHFFFAOYSA-N    		 O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(
    oc5c4)C6CCCCC6; O=C(c1ccc2nc(oc2c1)C3CCC
    CC3)N6CC(N5CCN(c4ncccn4)CC5)C6; c1cnc(nc
    1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n
    5)C6CCCCC6    		 (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
    43218 ZYI
    CHEMBL1689794    		 2 C14 H15 Cl N2 O2 InChI=1S/C14H15ClN2O2/c15
    -10-5-6-12-11(8-10)16-14(
    19-12)17-13(18)7-9-3-1-2-
    4-9/h5-6,8-9H,1-4,7H2,(H,
    16,17,18);
    QXFNONNLQZPIAQ-UHFFFAOYSA-N    		 Clc1ccc2oc(NC(=O)CC3CCCC3)nc2c1; c1cc2c(
    cc1Cl)nc(o2)NC(=O)CC3CCCC3; Clc1cc2nc(oc
    2cc1)NC(=O)CC3CCCC3    		 N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
    43219 ZYJ
    ZINC000066157148    		 0 C14 H18 N2 O5 InChI=1S/C14H18N2O5/c1-19
    -12-4-3-9(5-13(12)20-2)7-
    16-21-10-6-11(14(17)18)15
    -8-10/h3-5,7,10-11,15H,6,
    8H2,1-2H3,(H,17,18)/b16-7
    +/t10-,11+/m1/s1;
    JZPOVOVBIVKIMT-HJILZNIMSA-N    		 O=C(O)C2NCC(O\N=C\c1ccc(OC)c(OC)c1)C2; C
    Oc1ccc(cc1OC)/C=N/O[C@@H]2C[C@H](NC2)C(=
    O)O; COc1ccc(cc1OC)C=NOC2CC(NC2)C(=O)O;
    COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)c
    c1OC; COc1ccc(C=NO[CH]2CN[CH](C2)C(O)=O)
    cc1OC    		 (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline
    43220 ZYK
    ZINC000066157149    		 0 C14 H18 N2 O6 InChI=1S/C14H18N2O6/c1-20
    -11-4-3-8(5-12(11)21-2)13
    (17)16-22-9-6-10(14(18)19
    )15-7-9/h3-5,9-10,15H,6-7
    H2,1-2H3,(H,16,17)(H,18,1
    9)/t9-,10+/m1/s1;
    WPKMWFSKVVSYBX-ZJUUUORDSA-N    		 COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C
    (O)=O; COc1ccc(cc1OC)C(=O)NO[CH]2CN[CH](
    C2)C(O)=O; COc1ccc(cc1OC)C(=O)NO[C@@H]2C
    [C@H](NC2)C(=O)O; COc1ccc(cc1OC)C(=O)NOC
    2CC(NC2)C(=O)O; O=C(NOC1CC(C(=O)O)NC1)c2
    ccc(OC)c(OC)c2    		 (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline;
    3,4-dimethoxybenzamidoxy proline
    43221 ZYL
    CHEMBL2063256
    ZINC000084669316    		 1 C19 H23 N O5 InChI=1S/C19H23NO5/c1-2-3
    -4-5-11-25-15-8-6-7-14(12
    -15)13-20-10-9-16(21)17(1
    8(20)22)19(23)24/h6-10,12
    ,21H,2-5,11,13H2,1H3,(H,2
    3,24);
    IEFKPWNGVIDYEA-UHFFFAOYSA-N    		 O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc
    2; CCCCCCOc1cccc(c1)CN2C=CC(=C(C2=O)C(=O
    )O)O; CCCCCCOc1cccc(CN2C=CC(=C(C(O)=O)C2
    =O)O)c1    		 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
    43222 ZYM
    ZINC000084669313    		 1 C19 H19 N O5 InChI=1S/C19H19NO5/c21-17
    (19(23)24)13-18(22)20-11-
    5-7-14-6-4-10-16(12-14)25
    -15-8-2-1-3-9-15/h1-4,6,8
    -10,12H,5,7,11,13H2,(H,20
    ,22)(H,23,24);
    SJGQLSMZNBWNEL-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2cccc(c2)CCCNC(=O)CC(=O)C(=O
    )O; O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)
    ccc2; OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccc
    cc2)c1    		 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
    43223 ZYN
    CHEMBL1237000
    ZINC000034086839    		 1 C21 H23 Cl F N3 O4 InChI=1S/C21H23ClFN3O4/c1
    -11(2)26-17(20(29)24(3)4)
    13-7-8-25(19(28)16(13)18(
    27)21(26)30)10-12-5-6-15(
    23)14(22)9-12/h5-6,9,11,2
    7H,7-8,10H2,1-4H3;
    HFCJYZIWLQSWGP-UHFFFAOYSA-N    		 CC(C)N1C(=O)C(=C2C(=O)N(CCC2=C1C(=O)N(C)
    C)Cc3ccc(F)c(Cl)c3)O; Fc1ccc(cc1Cl)CN3C(
    =O)C2=C(O)C(=O)N(C(=C2CC3)C(=O)N(C)C)C(C
    )C; CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)Cc3
    ccc(c(c3)Cl)F)C(=O)N(C)C    		 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1-methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-naphthyridine-1-carboxamide
    43224 ZYO
    ZINC000103562908    		 1 C22 H24 Cl F N6 O5 S InChI=1S/C22H24ClFN6O5S/c
    1-4-27-10-12(2)30-17-16(1
    9(31)18(30)22(27)33)21(32
    )28(11-13-5-6-15(24)14(23
    )9-13)25-20(17)29-8-7-26(
    3)36(29,34)35/h5-6,9,12,3
    1H,4,7-8,10-11H2,1-3H3/t1
    2-/m0/s1;
    DXTGTNDZQFNYNI-LBPRGKRZSA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C;
    CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c
    (Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O;
    CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN
    (S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C; O=S5(=O)
    N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)
    Cc4ccc(F)c(Cl)c4)CCN5C; CCN1C[CH](C)n2c(
    c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(
    C)[S]5(=O)=O)c23)C1=O    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
    43225 ZYP
    CHEMBL414850    		 1 C20 H19 F N4 O4 S InChI=1S/C20H19FN4O4S/c21
    -14-7-5-13(6-8-14)12-23-2
    0(27)17-18(26)16-15(4-3-9
    -22-16)19(24-17)25-10-1-2
    -11-30(25,28)29/h3-9,26H,
    1-2,10-12H2,(H,23,27);
    DIDKWCOCQJWMDJ-UHFFFAOYSA-N    		 O=S4(=O)N(c2nc(C(=O)NCc1ccc(F)cc1)c(O)c3
    ncccc23)CCCC4; c1cc2c(c(c(nc2N3CCCCS3(=O
    )=O)C(=O)NCc4ccc(cc4)F)O)nc1; Oc1c(nc(N2
    CCCC[S]2(=O)=O)c3cccnc13)C(=O)NCc4ccc(F)
    cc4    		 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide
    43226 ZYQ
    CHEMBL562743
    DB08776
    ZINC000008994842    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-5(
    13)11-9-12-6-3-2-4-10-8(1
    4)7(6)15-9/h2-4H2,1H3,(H,
    10,14)(H,11,12,13);
    OYHOEDBNAJPFKK-UHFFFAOYSA-N    		 O=C1NCCCc2nc(sc12)NC(=O)C; CC(=O)Nc1nc2c
    (s1)C(=O)NCCC2; CC(=O)Nc1sc2C(=O)NCCCc2n
    1    		 N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE
    43227 ZYR
    CHEMBL539906
    DB08777
    ZINC000017920988    		 1 C10 H10 N2 O S InChI=1S/C10H10N2OS/c13-9
    -8-6-3-1-2-4-7(6)14-10(8)
    12-5-11-9/h5H,1-4H2,(H,11
    ,12,13);
    NMMOEJUJKIXUQZ-UHFFFAOYSA-N    		 C1CCc2c(c3c(s2)N=CNC3=O)C1; O=C1c2c3c(sc
    2N=CN1)CCCC3; O=C1NC=Nc2sc3CCCCc3c12    		 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
    43228 ZYS
    CHEMBL570537
    DB08778
    ZINC000001398629    		 1 C14 H17 N3 O S InChI=1S/C14H17N3OS/c1-14
    (2,3)17-13-16-12(15)11(19
    -13)10(18)9-7-5-4-6-8-9/h
    4-8H,15H2,1-3H3,(H,16,17);
    KEHNGAHNKVLUSC-UHFFFAOYSA-N    		 CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2; O=C(
    c1sc(nc1N)NC(C)(C)C)c2ccccc2; CC(C)(C)Nc
    1nc(c(s1)C(=O)c2ccccc2)N    		 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
    43229 ZYT
    DB08779
    ZINC000100037029    		 1 C9 H10 N2 O S2 InChI=1S/C9H10N2OS2/c1-13
    -9-10-7(8(12)11-9)5-6-3-2
    -4-14-6/h2-4,12H,5H2,1H3,
    (H,10,11);
    QWYGHJVEZLVLSU-UHFFFAOYSA-N    		 CSc1[nH]c(Cc2sccc2)c(O)n1; CSc1[nH]c(c(n
    1)O)Cc2cccs2; Oc1nc(SC)nc1Cc2sccc2    		 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
    43230 ZYU
    CHEMBL271138
    DB08780
    ZINC000018107770    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-3-15
    -4-2-14(1)9-7-8(11-5-10-7
    )12-6-13-9/h5-6H,1-4H2,(H
    ,10,11,12,13);
    MEOMXKNIFWDDGZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2ncnc3[nH]cnc23; n2cnc1c(ncn1
    )c2N3CCOCC3; c1[nH]c2c(n1)c(ncn2)N3CCOCC
    3    		 6-MORPHOLIN-4-YL-9H-PURINE;
    4-(9H-PURIN-6-YL)MORPHOLINE
    43231 ZYV
    ZINC000039001860    		 1 C10 H14 N6 O InChI=1S/C10H14N6O/c11-3-
    7-4-16(1-2-17-7)10-8-9(13
    -5-12-8)14-6-15-10/h5-7H,
    1-4,11H2,(H,12,13,14,15)/
    t7-/m0/s1;
    VNGSDLIBIYNHKQ-ZETCQYMHSA-N    		 NC[CH]1CN(CCO1)c2ncnc3nc[nH]c23; n1cnc3n
    cnc3c1N2CC(OCC2)CN; NC[C@H]1CN(CCO1)c2nc
    nc3nc[nH]c23; c1[nH]c2c(n1)ncnc2N3CCOC(C
    3)CN; c1[nH]c2c(n1)ncnc2N3CCO[C@H](C3)CN    		 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE;
    (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE
    43232 ZYW
    DB08781
    ZINC000039001861    		 1 C11 H14 Br N5 O InChI=1S/C11H14BrN5O/c12-
    9-5-14-11-8(4-15-16-11)10
    (9)17-1-2-18-7(3-13)6-17/
    h4-5,7H,1-3,6,13H2,(H,14,
    15,16)/t7-/m0/s1;
    BJUBFXSKTBULRW-ZETCQYMHSA-N    		 c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN; Brc1
    cnc3c(c1N2CC(OCC2)CN)cnn3; c1c2c(c(cnc2[
    nH]n1)Br)N3CCO[C@H](C3)CN; NC[CH]1CN(CCO
    1)c2c(Br)cnc3[nH]ncc23; NC[C@H]1CN(CCO1)
    c2c(Br)cnc3[nH]ncc23    		 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
    43233 ZYX
    CHEMBL7087
    DB08782
    ZINC000000056629    		 1 C8 H12 N2 O2 S InChI=1S/C8H12N2O2S/c9-6-
    5-7-1-3-8(4-2-7)13(10,11)
    12/h1-4H,5-6,9H2,(H2,10,1
    1,12);
    FXNSVEQMUYPYJS-UHFFFAOYSA-N    		 c1cc(ccc1CCN)S(=O)(=O)N; NCCc1ccc(cc1)[S
    ](N)(=O)=O; O=S(=O)(c1ccc(cc1)CCN)N    		 4-(2-AMINOETHYL)BENZENESULFONAMIDE;
    P-AMINOETHYL BENZENESULFONAMIDE
    43234 ZYY
    ZINC000035985610    		 1 C22 H26 F N5 O5 S InChI=1S/C22H26FN5O5S/c1-
    12(2)26-10-13(3)28-17-16(
    19(29)18(28)22(26)31)21(3
    0)27(11-14-6-8-15(23)9-7-
    14)24-20(17)25(4)34(5,32)
    33/h6-9,12-13,29H,10-11H2
    ,1-5H3/t13-/m0/s1;
    ITPCGSTZGSTIFB-ZDUSSCGKSA-N    		 O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C
    )C(C)C)c2O)Cc4ccc(F)cc4)C)C; CC1CN(C(=O)
    c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc
    4ccc(cc4)F)C(C)C; CC(C)N1C[CH](C)n2c(c(O
    )c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O
    )=O)c23)C1=O; CC(C)N1C[C@H](C)n2c(c(O)c3
    C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O
    )c23)C1=O; C[C@H]1CN(C(=O)c2n1c3c(c2O)C(
    =O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C
    )C    		 N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide
    43235 ZYZ
    DB08783    		 1 C16 H23 N O6 Se InChI=1S/C16H23NO6Se/c1-1
    6(2,3)23-15(19)17-13(14(1
    8)22-4)9-11-5-7-12(8-6-11
    )10-24(20)21/h5-8,13H,9-1
    0H2,1-4H3,(H,17,19)(H,20,
    21)/t13-/m0/s1;
    CEUSGDKNGCAEAX-ZDUSSCGKSA-N    		 O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se
    ](=O)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1
    )C[Se](=O)O)C(=O)OC; COC(=O)[C@H](Cc1ccc
    (C[Se](O)=O)cc1)NC(=O)OC(C)(C)C; CC(C)(C
    )OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC;
    COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O
    )OC(C)(C)C    		 (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
    43236 ZZ0
    CHEMBL1237007
    DB08784
    ZINC000001329537    		 1 C12 H9 Cl N2 O2 InChI=1S/C12H9ClN2O2/c13-
    8-3-5-9(6-4-8)15-11-10(12
    (16)17)2-1-7-14-11/h1-7H,
    (H,14,15)(H,16,17);
    YEXIXVLEDGNAKM-UHFFFAOYSA-N    		 Clc1ccc(cc1)Nc2ncccc2C(=O)O; c1cc(c(nc1)
    Nc2ccc(cc2)Cl)C(=O)O; OC(=O)c1cccnc1Nc2c
    cc(Cl)cc2    		 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID;
    2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
    43237 ZZ1
    CHEMBL12279
    DB08785
    ZINC000000300858    		 7 C10 H8 O2 InChI=1S/C10H8O2/c1-7-6-1
    0(11)12-9-5-3-2-4-8(7)9/h
    2-6H,1H3;
    PSGQCCSGKGJLRL-UHFFFAOYSA-N    		 O=C2Oc1ccccc1C(=C2)C; CC1=CC(=O)Oc2c1ccc
    c2; CC1=CC(=O)Oc2ccccc12    		 4-METHYL-2H-CHROMEN-2-ONE;
    4-METHYLUMBELLIFERYL
    43238 ZZ2
    CHEMBL538937
    DB08786    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-6-5
    -7(11-8(9)10-6)13-4-3-12-
    2/h5H,3-4H2,1-2H3,(H2,9,1
    0,11);
    VCJHOFUOIQHNBC-UHFFFAOYSA-N    		 O(c1nc(nc(c1)C)N)CCOC; Cc1cc(nc(n1)N)OCC
    OC; COCCOc1cc(C)nc(N)n1    		 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine;
    4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine
    43239 ZZ3
    CHEMBL541949
    ZINC000000076642    		 4 C5 H8 N4 S InChI=1S/C5H8N4S/c1-3-7-4
    (6)9-5(8-3)10-2/h1-2H3,(H
    2,6,7,8,9);
    CQORBMDQIUWHGC-UHFFFAOYSA-N    		 Cc1nc(nc(n1)SC)N; CSc1nc(C)nc(N)n1; S(c1
    nc(nc(n1)N)C)C    		 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
    43240 ZZ4
    CHEMBL549340
    DB08787
    ZINC000100037036    		 1 C16 H11 Cl2 N5 InChI=1S/C16H11Cl2N5/c17-
    10-6-7-12(13(18)8-10)15-1
    4(9-20-16(19)21-15)23-22-
    11-4-2-1-3-5-11/h1-9H,(H2
    ,19,20,21)/b23-22+;
    UNJMNJFPEVJCQK-GHVJWSGMSA-N    		 c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N;
    Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl;
    Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
    ; c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl
    )N    		 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine;
    4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
    43241 ZZ5
    CHEMBL554496
    DB08788
    ZINC000019940178    		 1 C17 H15 N5 O2 S InChI=1S/C17H15N5O2S/c1-2
    -24-9-5-3-8(4-6-9)11-10(7
    -18)15(20)22-17-12(11)13(
    19)14(25-17)16(21)23/h3-6
    H,2,19H2,1H3,(H2,20,22)(H
    2,21,23);
    UOPQHPBCVYHSFF-UHFFFAOYSA-N    		 N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)
    cc3; CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O
    )N)N)N)C#N; CCOc1ccc(cc1)c2c(C#N)c(N)nc3
    sc(C(N)=O)c(N)c23    		 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
    43242 ZZ6
    CHEMBL563168
    DB08789
    ZINC000036966108    		 1 C15 H12 Cl2 N4 O S InChI=1S/C15H12Cl2N4OS/c1
    -2-19-13(22)11-6-9-12(20-
    15(18)21-14(9)23-11)8-4-3
    -7(16)5-10(8)17/h3-6H,2H2
    ,1H3,(H,19,22)(H2,18,20,2
    1);
    YPEOXUOUTBMBCX-UHFFFAOYSA-N    		 CCNC(=O)c1sc2nc(N)nc(c3ccc(Cl)cc3Cl)c2c1
    ; Clc3ccc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(C
    l)c3; CCNC(=O)c1cc2c(nc(nc2s1)N)c3ccc(cc
    3Cl)Cl    		 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
    43243 ZZ7
    CHEMBL1237008
    ZINC000034064298    		 37 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)11(15(23)24)19-13(25-
    16)10(14(21)22)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,13,19H,17H2,1-2H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    9-,10+,11+,13-/m1/s1;
    KDAWOPKDXRJNHV-MPPDQPJWSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    [C@H](N)c2ccccc2)C(O)=O; O=C(NC(C(=O)O)C
    1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N; CC1(C
    (NC(S1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)
    O)C; CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)
    NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C; CC1(C)
    S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2c
    cccc2)C(O)=O    		 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    AMPICILLIN (open form)
    43244 ZZ8
    ZINC000000037858    		 6 C9 H9 N O3 InChI=1S/C9H9NO3/c1-6(11)
    10-8-5-3-2-4-7(8)9(12)13/
    h2-5H,1H3,(H,10,11)(H,12,
    13);
    QSACCXVHEVWNMX-UHFFFAOYSA-N    		 O=C(Nc1ccccc1C(=O)O)C; CC(=O)Nc1ccccc1C(
    O)=O; CC(=O)Nc1ccccc1C(=O)O    		 2-(ACETYLAMINO)BENZOIC ACID;
    N-ACETYLANTHRANILATE
    43245 ZZ9
    ZINC000058661296    		 0 C21 H36 N5 O8 P InChI=1S/C21H36N5O8P/c1-2
    -3-4-5-6-7-8-9-10-15(27)3
    4-35(30,31)32-11-14-17(28
    )18(29)21(33-14)26-13-25-
    16-19(22)23-12-24-20(16)2
    6/h12-15,17-18,21,27-29H,
    2-11H2,1H3,(H,30,31)(H2,2
    2,23,24)/t14-,15-,17-,18-
    ,21-/m1/s1;
    DGBHISUNYLJTLF-SQDDPSDBSA-N    		 CCCCCCCCCCC(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCCCCCCC[C@H](O)O[P@@]
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)O; O=P(O)(OC(O)CCCCCCCCCC
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCCCC
    CCCC[CH](O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCCCCC[C@
    H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
    43246 ZZA
    CHEMBL406105
    DB08790
    ZINC000004218283    		 2 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-6-11-12(7-8)9-4-2-1
    -3-5-9/h1-7H,(H,13,14);
    ZROILLPDIUNLSE-UHFFFAOYSA-N    		 OC(=O)c1cnn(c1)c2ccccc2; c1ccc(cc1)n2cc(
    cn2)C(=O)O; O=C(O)c1cn(nc1)c2ccccc2    		 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
    43247 ZZB
    ZINC000263620651    		 1 C19 H22 B F N6 O8 P InChI=1S/C19H22BFN6O8P/c1
    -2-23-12-4-10-9(3-11(12)2
    1)5-31-20(10)34-15-13(6-3
    2-36(28,29)30)33-19(16(15
    )35-20)27-8-26-14-17(22)2
    4-7-25-18(14)27/h3-4,7-8,
    13,15-16,19,23H,2,5-6H2,1
    H3,(H2,22,24,25)(H2,28,29
    ,30)/q-1/t13-,15-,16-,19-
    ,20+/m1/s1;
    KLENTOAZKNOXCI-JNRNKGNBSA-N    		 CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)
    =O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F;
    [B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)
    n5cnc6c5ncnc6N)COP(=O)(O)O; CCNc1cc2c(CO
    [B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H
    ]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F; [B@@-
    ]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[
    C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)
    O    		 [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
    43248 ZZC 7 C15 H21 N5 O13 P2 InChI=1S/C15H23N5O13P2/c1
    -6(21)10(23)7(22)2-30-34(
    26,27)33-35(28,29)31-3-8-
    11(24)12(25)15(32-8)20-5-
    19-9-13(16)17-4-18-14(9)2
    0/h4-5,7-8,10-12,15,22-25
    H,2-3H2,1H3,(H,26,27)(H,2
    8,29)(H2,16,17,18)/p-2/t7
    -,8-,10+,11-,12-,15-/m1/s
    1;
    IZTPERUWNZCNNH-GHVQHMAVSA-L    		 CC(=O)C(C(COP(=O)([O-])OP(=O)([O-])OCC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)O)O)O; CC(=O)[C
    @H](O)[C@H](O)CO[P]([O-])(=O)O[P]([O-])(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc
    3c(N)ncnc23; CC(=O)[C@@H]([C@@H](CO[P@](
    =O)([O-])O[P@@](=O)([O-])OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O)O;
    CC(=O)[CH](O)[CH](O)CO[P]([O-])(=O)O[P](
    [O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23    		 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-OXIDO-PHOSPHORYL] PHOSPHATE
    43249 ZZD
    CHEMBL392695
    ZINC000003861261    		 4 C22 H21 N O2 S InChI=1S/C22H21NO2S/c23-2
    0(21(24)25)16-26-22(17-10
    -4-1-5-11-17,18-12-6-2-7-
    13-18)19-14-8-3-9-15-19/h
    1-15,20H,16,23H2,(H,24,25
    )/t20-/m0/s1;
    DLMYFMLKORXJPO-FQEVSTJZSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](
    C(=O)O)N; c1ccc(cc1)C(c2ccccc2)(c3ccccc3
    )SCC(C(=O)O)N; N[C@@H](CSC(c1ccccc1)(c2c
    cccc2)c3ccccc3)C(O)=O; N[CH](CSC(c1ccccc
    1)(c2ccccc2)c3ccccc3)C(O)=O; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)c3ccccc3    		 S-TRITYL-L-CYSTEINE
    43250 ZZE
    CHEMBL571987
    DB11649
    ZINC000001912267    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-3-
    15-17(16(4-2)21(20-15)5-6
    -22)23-14-8-12(10-18)7-13
    (9-14)11-19/h7-9,22H,3-6H
    2,1-2H3;
    MCPUZZJBAHRIPO-UHFFFAOYSA-N    		 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2; C
    Cc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N;
    CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N    		 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
    43251 ZZF
    CHEMBL585367
    ZINC000039001864    		 1 C18 H18 N4 O3 S InChI=1S/C18H18N4O3S/c1-1
    2-3-8-17(13(2)21-12)25-15
    -9-10-20-18(11-15)22-14-4
    -6-16(7-5-14)26(19,23)24/
    h3-11H,1-2H3,(H,20,22)(H2
    ,19,23,24);
    UEOZXMAOIHDDQE-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)Nc3nccc(Oc2ccc(nc2C)
    C)c3; Cc1ccc(c(n1)C)Oc2ccnc(c2)Nc3ccc(cc
    3)S(=O)(=O)N; Cc1ccc(Oc2ccnc(Nc3ccc(cc3)
    [S](N)(=O)=O)c2)c(C)n1    		 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE
    43252 ZZG
    CHEMBL575099
    ZINC000039001863    		 1 C26 H26 N4 O4 InChI=1S/C26H26N4O4/c1-16
    -12-21(25(29-17(16)2)20-8
    -6-7-10-27-20)34-19-9-11-
    28-24(15-19)30-18-13-22(3
    1-3)26(33-5)23(14-18)32-4
    /h6-15H,1-5H3,(H,28,30);
    RNLQQRFAMDEKKT-UHFFFAOYSA-N    		 Cc1cc(c(nc1C)c2ccccn2)Oc3ccnc(c3)Nc4cc(c
    (c(c4)OC)OC)OC; COc1cc(Nc2cc(Oc3cc(C)c(C
    )nc3c4ccccn4)ccn2)cc(OC)c1OC; n1ccccc1c4
    nc(c(cc4Oc3ccnc(Nc2cc(OC)c(OC)c(OC)c2)c3
    )C)C    		 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-2-AMINE
    43253 ZZH
    CHEMBL489074
    ZINC000045284038    		 1 C22 H20 O3 InChI=1S/C22H20O3/c23-22(
    24)21(16-18-9-5-2-6-10-18
    )25-20-13-11-19(12-14-20)
    15-17-7-3-1-4-8-17/h1-14,
    21H,15-16H2,(H,23,24)/t21
    -/m0/s1;
    YVAQXSJDDQRTTP-NRFANRHFSA-N    		 c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C
    (=O)O; OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3c
    cccc3)cc2; c1ccc(cc1)Cc2ccc(cc2)OC(Cc3cc
    ccc3)C(=O)O; O=C(O)C(Oc1ccc(cc1)Cc2ccccc
    2)Cc3ccccc3; OC(=O)[CH](Cc1ccccc1)Oc2ccc
    (Cc3ccccc3)cc2    		 (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
    43254 ZZI
    ZINC000058650004    		 4 C10 H21 N O4 InChI=1S/C10H21NO4/c1-3-5
    -11(6-4-2)10(15)9(14)8(13
    )7-12/h8-9,12-14H,3-7H2,1
    -2H3/t8-,9-/m1/s1;
    JYHQCIGUBKFYNN-RKDXNWHRSA-N    		 CCCN(CCC)C(=O)[C@@H]([C@@H](CO)O)O; CCCN
    (CCC)C(=O)[C@H](O)[C@H](O)CO; CCCN(CCC)C
    (=O)[CH](O)[CH](O)CO; CCCN(CCC)C(=O)C(C(
    CO)O)O; O=C(N(CCC)CCC)C(O)C(O)CO    		 (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE
    43255 ZZJ
    ZINC000020307999    		 0 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(6-
    2)4(5)7/h3,6H,1-2H3,(H2,5
    ,7)/t3-/m0/s1;
    QKNFFJHHPCWXTH-VKHMYHEASA-N    		 CN[CH](C)C(N)=O; CN[C@@H](C)C(N)=O; O=C(
    N)C(NC)C; CC(C(=O)N)NC; C[C@@H](C(=O)N)N
    C    		 N^2^-methyl-L-alaninamide
    43256 ZZK
    CHEMBL590335
    ZINC000045338211    		 1 C19 H15 N3 O3 InChI=1S/C19H15N3O3/c20-1
    8-15(11-4-6-12(7-5-11)19(
    21)23)8-13(9-22-18)14-2-1
    -3-16-17(14)25-10-24-16/h
    1-9H,10H2,(H2,20,22)(H2,2
    1,23);
    UBOGEBHIZSQBBD-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
    ; c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc
    4)C(=O)N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3c
    ccc4OCOc34    		 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE
    43257 ZZL
    CHEMBL259084
    DB13061
    ZINC000018825334    		 7 C25 H15 Cl F2 N4 O2 InChI=1S/C25H15ClF2N4O2/c
    26-15-6-9-17-18(10-15)23(
    21-19(27)2-1-3-20(21)28)2
    9-11-14-12-30-25(32-22(14
    )17)31-16-7-4-13(5-8-16)2
    4(33)34/h1-10,12H,11H2,(H
    ,33,34)(H,30,31,32);
    HHFBDROWDBDFBR-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)
    Cl)Nc5ccc(cc5)C(=O)O)F; OC(=O)c1ccc(Nc2n
    cc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc
    1; Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc
    23)Nc4ccc(C(=O)O)cc4    		 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
    43258 ZZM
    CHEMBL1213119
    ZINC000058541984    		 1 C15 H14 N6 InChI=1S/C15H14N6/c1-10(2
    )21-15-13(14(16)18-9-19-1
    5)12(20-21)6-5-11-4-3-7-1
    7-8-11/h3-4,7-10H,1-2H3,(
    H2,16,18,19);
    NYVMTNNWZOHTJT-UHFFFAOYSA-N    		 CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N; CC
    (C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13; n1c(c3
    c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N    		 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
    43259 ZZN
    CHEMBL1213084
    ZINC000051768787    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-21(15)36-22(33-
    20-8-5-7-16(2)23(20)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    8(29)12-19(37)11-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    AUNMZFMPIXHYCD-UHFFFAOYSA-N    		 Fc6cc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(
    =O)N4c3ccccc3C)C)cc(O)c6; Cc1ccccc1N2C(=
    Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6cc(cc(c6)
    F)O)c(ncn5)N; Cc1ccccc1N2C(=Nc3cccc(C)c3
    C2=O)Cn4nc(c5cc(O)cc(F)c5)c6c(N)ncnc46    		 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    43260 ZZO
    CHEMBL1213085
    ZINC000051768788    		 1 C28 H22 F N7 O2 InChI=1S/C28H22FN7O2/c1-1
    5-6-3-4-9-20(15)36-22(33-
    19-8-5-7-16(2)23(19)28(36
    )38)13-35-27-24(26(30)31-
    14-32-27)25(34-35)17-10-1
    1-21(37)18(29)12-17/h3-12
    ,14,37H,13H2,1-2H3,(H2,30
    ,31,32);
    TYLTZPAGUBOPCU-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(
    n4)c6ccc(c(c6)F)O)c(ncn5)N; Cc1ccccc1N2C
    (=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)
    c6c(N)ncnc46; Fc6c(O)ccc(c2nn(c1ncnc(c12
    )N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6    		 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    43261 ZZP
    ZINC000103563001    		 1 C22 H19 F N4 O4 S InChI=1S/C22H19FN4O4S/c1-
    30-16-11-15(12-17(13-16)3
    1-2)24-21-22(26-20-6-4-3-
    5-19(20)25-21)27-32(28,29
    )18-9-7-14(23)8-10-18/h3-
    11,13H,12H2,1-2H3,(H,26,2
    7)/b24-15+;
    WCHXKEIXBGDHMP-BUVRLJJBSA-N    		 COC1=CC(=CC(=Nc2c(nc3ccccc3n2)NS(=O)(=O)
    c4ccc(cc4)F)C1)OC; COC1=CC(=CC(C1)=Nc2nc
    3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC; Fc
    1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3\N=C2/C
    =C(OC)C=C(OC)C2; COC1=CC(=C/C(=N\c2c(nc3
    ccccc3n2)NS(=O)(=O)c4ccc(cc4)F)/C1)OC    		 N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
    43262 ZZQ
    CHEMBL1213169
    ZINC000058548010    		 1 C25 H23 N5 O3 S InChI=1S/C25H23N5O3S/c1-3
    3-22-9-5-4-8-21(22)30-24(
    32)17-6-2-3-7-18(17)29-25
    (30)34-15-23(31)28-16-10-
    11-19-20(14-16)27-13-12-2
    6-19/h4-5,8-14H,2-3,6-7,1
    5H2,1H3,(H,28,31);
    AXVDURNCPXUGDZ-UHFFFAOYSA-N    		 COc1ccccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)N
    c4ccc5c(c4)nccn5; O=C3C5=C(N=C(SCC(=O)Nc
    2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5; COc1cc
    ccc1N2C(=O)C3=C(CCCC3)N=C2SCC(=O)Nc4ccc5
    nccnc5c4    		 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
    43263 ZZR
    ZINC000103563006    		 0 C3 H6 N7 InChI=1S/C3H5N7/c4-1-6-3-
    8-7-2(5)10(3)9-1/h(H5,4,5
    ,6,7,8,9)/p+1;
    JFMHNXXJHXPFLE-UHFFFAOYSA-O    		 Nc1[nH][n+]2c(N)n[nH]c2n1; n1c(N)n[n+]2c
    (nnc12)N; c1([nH][n+]2c(n[nH]c2n1)N)N    		 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
    43264 ZZS
    ZINC000001445475    		 0 C3 H5 N5 InChI=1S/C3H5N5/c4-2-6-1-
    7-3(5)8-2/h1H,(H4,4,5,6,7
    ,8);
    VZXTWGWHSMCWGA-UHFFFAOYSA-N    		 n1c(nc(nc1)N)N; c1nc(nc(n1)N)N; Nc1ncnc(
    N)n1    		 1,3,5-TRIAZINE-2,4-DIAMINE
    43265 ZZT
    CHEMBL398755
    ZINC000000157578    		 4 C8 H11 N O InChI=1S/C8H11NO/c1-6-3-4
    -8(10-2)7(9)5-6/h3-5H,9H2
    ,1-2H3;
    WXWCDTXEKCVRRO-UHFFFAOYSA-N    		 COc1ccc(C)cc1N; O(c1ccc(cc1N)C)C; Cc1ccc
    (c(c1)N)OC    		 2-METHOXY-5-METHYLANILINE
    43266 ZZU
    ZINC000013352215    		 9 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)3(11)1-2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    VIDUVSPOWYVZIC-IMJSIDKUSA-N    		 C(CNC(=N)N)C(C(C(=O)O)N)O; O=C(O)C(N)C(O
    )CCNC(=[N@H])N; N[CH]([CH](O)CCNC(N)=N)C
    (O)=O; N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O
    ; C(CNC(=N)N)[C@@H]([C@@H](C(=O)O)N)O    		 (2S,3S)-3-HYDROXYARGININE
    43267 ZZV
    CHEMBL513189
    ZINC000035078403    		 1 C20 H18 F N3 O4 S InChI=1S/C20H18FN3O4S/c1-
    23(29(2,27)28)18-14-4-3-9
    -22-17(14)19(25)16-15(18)
    11-24(20(16)26)10-12-5-7-
    13(21)8-6-12/h3-9,25H,10-
    11H2,1-2H3;
    RJWBOLLTMJMYNV-UHFFFAOYSA-N    		 C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc
    4)F)O)S(=O)(=O)C; CN(c1c2CN(Cc3ccc(F)cc3
    )C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O; O=S(
    =O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F
    )cc4)C)C; CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4
    ccc(cc4)F)O)S(=O)(=O)C    		 N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
    43268 ZZW
    ZINC000003818683    		 1 C19 H14 F N3 O2 InChI=1S/C19H14FN3O2/c20-
    13-7-5-12(6-8-13)11-23-17
    -4-2-1-3-14(17)15-9-16(19
    (24)22-25)21-10-18(15)23/
    h1-10,25H,11H2,(H,22,24);
    ADHFMENDOUEJRK-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc(ncc3n2Cc4ccc(cc4)F)C(=O)
    NO; ONC(=O)c1cc2c(cn1)n(Cc3ccc(F)cc3)c4c
    cccc24; Fc1ccc(cc1)Cn3c4c(c2cc(ncc23)C(=
    O)NO)cccc4    		 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
    43269 ZZX
    CHEMBL1237018
    ZINC000035801891    		 10 C21 H21 Cl F N5 O4 InChI=1S/C21H21ClFN5O4/c1
    -4-26-8-10(2)28-16-14(18(
    29)17(28)21(26)32)20(31)2
    7(25-15(16)19(30)24-3)9-1
    1-5-6-13(23)12(22)7-11/h5
    -7,10,29H,4,8-9H2,1-3H3,(
    H,24,30)/t10-/m0/s1;
    JSRREMIKIHJGAA-JTQLQIEISA-N    		 CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3
    C(=O)NC)Cc4ccc(c(c4)Cl)F)C; CCN1CC(n2c3c
    (c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(
    c4)Cl)F)C; CCN1C[C@H](C)n2c(c(O)c3C(=O)N
    (Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O;
    CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(
    Cl)c4)N=C(C(=O)NC)c23)C1=O; Fc1ccc(cc1Cl
    )CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)
    C(=O)NC    		 (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
    43270 ZZY
    CHEMBL561660
    DB08791
    ZINC000043075275    		 1 C14 H10 N4 O5 S InChI=1S/C14H10N4O5S/c15-
    14(19)9-7-12-10(16-8-9)5-
    6-17(12)24(22,23)13-4-2-1
    -3-11(13)18(20)21/h1-8H,(
    H2,15,19);
    USLOIFPDNUDIEG-UHFFFAOYSA-N    		 c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c
    2cc(cn3)C(=O)N; NC(=O)c1cnc2ccn(c2c1)[S]
    (=O)(=O)c3ccccc3[N+]([O-])=O; [O-][N+](=
    O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N    		 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE
    43271 ZZZ
    ZINC000036470936    		 1 C7 H9 N5 O2 InChI=1S/C7H9N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h2-3,10H,1H2,(H4,8,
    9,11,12,14)/t3-/m1/s1;
    LBARDZPDAYELSB-GSVOUGTGSA-N    		 C1C(NC2=C(N1)N=C(NC2=O)N)C=O; NC1=NC2=C(
    N[CH](CN2)C=O)C(=O)N1; NC1=NC2=C(N[C@H](
    CN2)C=O)C(=O)N1; C1[C@@H](NC2=C(N1)N=C(N
    C2=O)N)C=O; O=CC1NC=2C(=O)NC(=NC=2NC1)N    		 6-FORMYLTETRAHYDROPTERIN;
    (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE
    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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