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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.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    601 V71
    ZINC000584905703    		 2 C12 H25 F N4 O5 InChI=1S/C12H25FN4O5/c13-
    6-5(2-14)21-12(7(17)9(6)1
    9)22-11-4(16)1-3(15)8(18)
    10(11)20/h3-12,18-20H,1-2
    ,14-17H2/t3-,4+,5-,6+,7-,
    8+,9+,10-,11-,12-/m1/s1;
    CRXNRBKQEXVRGM-RMDUJVAESA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1F; NC[C@H]1O[
    C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)
    [C@H]2O)[C@H](N)[C@@H](O)[C@H]1F; C1C(C(
    C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N; C1
    [C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H
    ]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O
    )O)N; C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(
    N)CC2N)O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside
    602 V7A
    CHEMBL2364632
    DB12035
    ZINC000072319783    		 8 C24 H29 N3 O8 InChI=1S/C24H29N3O8/c1-26
    (2)18-13-8-11-7-12-10(9-2
    7(3)35-4)5-6-14(28)16(12)
    19(29)15(11)21(31)24(13,3
    4)22(32)17(20(18)30)23(25
    )33/h5-6,11,13,18,28,30-3
    1,34H,7-9H2,1-4H3,(H2,25,
    33)/t11-,13-,18-,24-/m0/s
    1;
    PQJQFLNBMSCUSH-SBAJWEJLSA-N    		 CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O
    )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c
    cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1
    2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc(
    O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O
    )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C
    @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2
    (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C
    )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](
    C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=
    O)O    		 Sarecycline
    603 V8A
    CHEMBL257142
    ZINC000095607768    		 4 C42 H60 N8 O8 InChI=1S/C42H60N8O8/c51-3
    9-31-29-33(43-5-1-7-45-13
    -21-55-22-14-45)37-35-32(
    40(52)49(41(37)53)11-3-9-
    47-17-25-57-26-18-47)30-3
    4(44-6-2-8-46-15-23-56-24
    -16-46)38(36(31)35)42(54)
    50(39)12-4-10-48-19-27-58
    -28-20-48/h29-30,43-44H,1
    -28H2;
    PBXBULWQEKJFOX-UHFFFAOYSA-N    		 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N
    CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7
    )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c
    (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O
    )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1
    )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=
    O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)
    =O    		 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    604 V8C 3 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-27
    (2)15-6-9-18-21(12-15)32-
    22-13-16(28(3)4)7-10-19(2
    2)23(18)17-8-5-14(24(26)2
    9)11-20(17)25(30)31/h5-13
    H,1-4H3,(H2-,26,29,30,31);
    TZKHAYIVKGBSEZ-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([
    O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c
    (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(
    =O)[O-])C(=O)N    		 5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate
    605 VAL
    CHEMBL43068
    DB00161
    ZINC000000895099    		 10 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3(2)
    4(6)5(7)8/h3-4H,6H2,1-2H3
    ,(H,7,8)/t4-/m0/s1;
    KZSNJWFQEVHDMF-BYPYZUCNSA-N    		 O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[
    C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC(
    C)[CH](N)C(O)=O    		 VALINE
    606 VDU 2 C20 H30 F N O4 InChI=1S/C20H30FNO4/c1-10
    -13(6-15(24)12-5-17(25)22
    -18(12)26)20(4)9-11(21)8-
    19(2,3)16(20)7-14(10)23/h
    11-16,23-24H,1,5-9H2,2-4H
    3,(H,22,25,26)/t11-,12+,1
    3-,14-,15-,16-,20+/m0/s1;
    GYMIYUOGANGZND-LWHFJPTFSA-N    		 CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)
    O)O)C)F)C; CC1(C)C[CH](F)C[C]2(C)[CH](C[
    CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]
    12; CC1(C)C[C@H](F)C[C@]2(C)[C@@H](C[C@H
    ](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@
    @H]12; C[C@]12C[C@H](CC([C@@H]1C[C@@H](C
    (=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O
    )(C)C)F    		 fluorolissoclimide;
    (3R)-3-[(1S)-2-[(1R,3S,4aS,7S,8aS)-7-fluoranyl-5,5,8a-trimethyl-2-methylidene-3-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    607 VIB
    CHEMBL1547
    DB00152
    ZINC000000049153    		 2 C12 H17 N4 O S InChI=1S/C12H17N4OS/c1-8-
    11(3-4-17)18-7-16(8)6-10-
    5-14-9(2)15-12(10)13/h5,7
    ,17H,3-4,6H2,1-2H3,(H2,13
    ,14,15)/q+1;
    JZRWCGZRTZMZEH-UHFFFAOYSA-N    		 n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N; Cc1nc
    c(C[n+]2csc(CCO)c2C)c(N)n1; Cc1c(sc[n+]1
    Cc2cnc(nc2N)C)CCO    		 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
    THIAMIN;
    VITAMIN B1
    608 VIF
    CHEMBL4455473    		 4 C28 H38 F N3 O6 InChI=1S/C28H38FN3O6/c1-1
    7(2)26-19(4)9-10-24(34)30
    -11-5-7-18(3)13-21(33)14-
    20(29)15-25-31-22(16-37-2
    5)27(35)32-12-6-8-23(32)2
    8(36)38-26/h5,7,9-10,13,1
    6-17,19-21,23,26,33H,6,8,
    11-12,14-15H2,1-4H3,(H,30
    ,34)/b7-5+,10-9+,18-13+/t
    19-,20-,21-,23-,26-/m1/s1;
    DFSJQGCLWZVMOD-IQIMCDJDSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C
    \[C@H]1C)n3; O=C2N1CCCC1C(=O)OC(C(C=CC(=
    O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C;
    CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O
    )N3CCCC3C(=O)OC1C(C)C)F)O)C; C[C@@H]1/C=
    C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co
    2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F)
    O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3c
    oc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[C
    H]1C)n3    		 Flopristin
    609 VIR
    CHEMBL1236670
    DB01669    		 5 C28 H35 N3 O7 InChI=1S/C28H35N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5,7-10,13,16-1
    7,19-20,26,32H,6,11-12,14
    -15H2,1-4H3,(H,29,34)/b7-
    5+,10-9+,18-13+/t19-,20-,
    26-/m1/s1;
    DAIKHDNSXMZDCU-FQTGFAPKSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCC=C3C(=O)OC1C(C)C)O)C; CC(C)[CH]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C
    =C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C)[C@H]1
    OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O)
    \C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3; C[C@
    @H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc
    2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)
    O)\C; O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NC
    C=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C    		 VIRGINIAMYCIN M1
    610 VK0 6 C26 H23 N2 O S InChI=1S/C26H23N2OS/c1-27
    -15-14-20(17-26-28(2)24-6
    -4-5-7-25(24)30-26)22-16-
    19(10-13-23(22)27)18-8-11
    -21(29-3)12-9-18/h4-17H,1
    -3H3/q+1;
    STDKZFOWAXBTNR-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc
    5[n+]4C)/c3c2; COc1ccc(cc1)c1ccc2c(c1)C(
    \C=CN2C)=C\c1sc2ccccc2[n+]1C; C[n+]1c2cc
    ccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5)
    OC)C; C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(c
    c4)c5ccc(cc5)OC)C; COc1ccc(cc1)c2ccc3N(C
    )C=CC(=Cc4sc5ccccc5[n+]4C)c3c2    		 2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
    611 VKI 1 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1;
    WHIFPTXUSZXQNM-UHFFFAOYSA-O    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7
    NC(=O)NC67)\c3c2; COc1ccc(cc1)c2ccc3N(C)
    C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOC
    CNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2; CN1C=C
    C(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCC
    NC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)
    c7ccc(cc7)OC; CN1C=C/C(=C\c2[n+](c3ccccc
    3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS
    4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC; O=C
    1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c
    4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc(
    OC)cc3)SCC2N1    		 3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    612 VLR 3 C45 H55 N6 O7 S2 InChI=1S/C45H54N6O7S2/c1-
    50-20-17-33(35-27-32(13-1
    6-37(35)50)31-11-14-34(55
    -2)15-12-31)28-43-51(38-7
    -3-4-8-39(38)60-43)29-42(
    53)47-19-22-57-24-26-58-2
    5-23-56-21-18-46-41(52)10
    -6-5-9-40-44-36(30-59-40)
    48-45(54)49-44/h3-4,7-8,1
    1-17,20,27-28,36,40,44H,5
    -6,9-10,18-19,21-26,29-30
    H2,1-2H3,(H3-,46,47,48,49
    ,52,53,54)/p+1/t36-,40-,4
    4+/m1/s1;
    WHIFPTXUSZXQNM-FPNRCKICSA-O    		 COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc
    5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6
    SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C
    c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=
    O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc
    c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC
    (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5
    [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7
    )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O
    )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4
    3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc
    3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC
    OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6
    7)c3c2    		 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
    613 VTE
    CHEMBL5273378    		 4 C22 H22 N2 O6 InChI=1S/C22H22N2O6/c25-1
    6-10-15(11-17(26)21(16)28
    )20(27)19-12-14-9-13(3-4-
    18(14)30-19)22(29)23-5-8-
    24-6-1-2-7-24/h3-4,9-12,2
    5-26,28H,1-2,5-8H2,(H,23,
    29);
    FQUBMOYVKLVEKR-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    c(c(c(c4)O)O)O; Oc1cc(cc(O)c1O)C(=O)c2oc
    3ccc(cc3c2)C(=O)NCCN4CCCC4    		 ~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide
    614 VTR 4 C22 H20 Br2 N2 O6 InChI=1S/C22H20Br2N2O6/c2
    3-16-15(17(24)20(29)21(30
    )19(16)28)18(27)14-10-12-
    9-11(3-4-13(12)32-14)22(3
    1)25-5-8-26-6-1-2-7-26/h3
    -4,9-10,28-30H,1-2,5-8H2,
    (H,25,31);
    IZFDDCJWJDARBQ-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c
    (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br
    )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4    		 2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide
    615 W6F 3 C39 H51 N6 O6 S2 InChI=1S/C39H50N6O6S2/c1-
    27-11-12-29-28(13-16-44(2
    )32(29)23-27)24-37-45(31-
    7-3-4-8-33(31)53-37)25-36
    (47)41-15-18-50-20-22-51-
    21-19-49-17-14-40-35(46)1
    0-6-5-9-34-38-30(26-52-34
    )42-39(48)43-38/h3-4,7-8,
    11-13,16,23-24,30,34,38H,
    5-6,9-10,14-15,17-22,25-2
    6H2,1-2H3,(H3-,40,41,42,4
    3,46,47,48)/p+1/t30-,34-,
    38?/m0/s1;
    OPDJCBUXWAHTAM-PJXAABHXSA-O    		 Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C
    C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(
    =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+](
    c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[
    C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC
    (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc(
    C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC
    (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C
    )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+
    ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[
    C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16    		 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
    616 WC9 6 C25 H42 N2 O6 S InChI=1S/C25H42N2O6S/c1-1
    3(2)10-15-7-8-32-22-16(11
    -15)12-26-18(22)24(31)27-
    17-14(3)6-4-5-9-34-25-21(
    30)19(28)20(29)23(17)33-2
    5/h4,6,13-23,25-26,28-30H
    ,5,7-12H2,1-3H3,(H,27,31)
    /b6-4-/t14-,15+,16+,17-,1
    8+,19+,20-,21-,22-,23-,25
    -/m1/s1;
    GMONVEGLHZWYNO-JBYNEVPESA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)
    [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3
    C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[
    C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@
    @H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O
    )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[C@
    @H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(
    =O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C
    )C)CN3)O2)O)O)O; CC(C)CC1CC2CNC(C2OCC1)C
    (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O    		 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    617 WCP 2 C26 H26 F N5 O5 InChI=1S/C26H26FN5O5/c27-
    16-10-28-17-2-4-20(34)32-
    13-26(35,21(16)22(17)32)1
    2-25-7-5-24(6-8-25,14-37-
    25)29-9-15-1-3-18-23(30-1
    5)31-19(33)11-36-18/h1-4,
    10,29,35H,5-9,11-14H2,(H,
    30,31,33)/t24-,25-,26-/m0
    /s1;
    XTHQMKOHGLBSON-GSDHBNRESA-N    		 c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c
    7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C
    N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5
    )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C(
    O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4
    )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C
    C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O
    [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC
    4)(CO5)NCc6ccc7OCC(=O)Nc7n6    		 (4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one
    618 WDP 2 C61 H102 N4 O20 S InChI=1S/C61H102N4O20S/c1
    -32(2)25-45(66)81-51-39(9
    )50(34(4)30-77-58-54(75-1
    8)53(74-17)47(67)42(12)80
    -58)83-56(70)41(11)52(82-
    46-26-35(5)65(16)29-37(7)
    78-46)38(8)49(84-57-48(68
    )44(64-76-19)27-36(6)79-5
    7)33(3)28-61(15,55(69)40(
    51)10)85-59(71)63-60(13,1
    4)31-62-86(72,73)43-23-21
    -20-22-24-43/h20-24,32-42
    ,46-54,57-58,62,67-68H,25
    -31H2,1-19H3,(H,63,71)/b6
    4-44+/t33-,34-,35+,36+,37
    -,38+,39-,40+,41+,42+,46-
    ,47+,48+,49-,50+,51+,52-,
    53+,54+,57-,58+,61-/m0/s1;
    IXJRUHKGLMWLLP-XMRFQGNKSA-N    		 CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)
    (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=
    O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O
    C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH]
    (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](
    O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H
    ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(
    =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C
    @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](
    OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N(
    C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]
    5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C
    @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O
    )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C)
    O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)(
    C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O
    5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O
    [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@
    H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@
    @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H]
    (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)
    NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@
    @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C(
    /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C
    (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3
    )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O
    4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C    		 Sequanamycin 9
    619 WIN
    CHEMBL509895
    ZINC000030726685    		 1 C28 H36 O11 InChI=1S/C28H36O11/c1-11(
    2)12(3)7-17(30)39-20-22-2
    7-10-37-28(22,25(35)36-6)
    23(33)19(32)21(27)26(5)9-
    15(29)18(31)13(4)14(26)8-
    16(27)38-24(20)34/h7,11,1
    4,16,19-23,31-33H,8-10H2,
    1-6H3/b12-7+/t14-,16+,19+
    ,20+,21+,22+,23-,26-,27+,
    28-/m0/s1;
    IRQXZTBHNKVIRL-GOTQHHPNSA-N    		 COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=
    O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH
    ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C
    C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C
    (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C
    @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)
    C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O
    )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C
    (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O
    )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC
    1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@
    H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O
    3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)
    C)O    		 methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate;
    Bruceantin;
    Picras-3-en-21-oic acid;
    (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester
    620 WV3 1 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19);
    YPHMISFOHDHNIV-UHFFFAOYSA-N    		 C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)
    CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC
    (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[
    C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C
    C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C;
    C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    621 WZW 4 C23 H30 N13 O13 P2 InChI=1S/C23H30N13O13P2/c
    24-16-10-17(28-5-27-16)33
    (6-29-10)20-14(39)12(37)8
    (48-20)3-46-50(42,43)35-1
    -2-36(23(35)26)51(44,45)4
    7-4-9-13(38)15(40)21(49-9
    )34-7-30-11-18(34)31-22(2
    5)32-19(11)41/h1-2,5-9,12
    -15,20-21,37-40H,3-4,26H2
    ,(H,42,43)(H,44,45)(H2,24
    ,27,28)(H3,25,31,32,41)/t
    8-,9-,12-,13-,14-,15-,20-
    ,21-/m1/s1;
    UTMQQHPBLGAUQK-NAGRZYTCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]
    4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([
    C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N
    )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C
    H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)
    [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@
    H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)
    (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn
    c7c(N)ncnc67)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
    622 X1K
    ZINC000166794629    		 2 C20 H31 N O4 InChI=1S/C20H31NO4/c1-11-
    13(9-15(23)12-8-17(24)21-
    18(12)25)20(4)7-5-6-19(2,
    3)16(20)10-14(11)22/h12-1
    6,22-23H,1,5-10H2,2-4H3,(
    H,21,24,25)/t12-,13+,14+,
    15+,16+,20-/m1/s1;
    PPQGMYUYEYHPEL-ZVZFHZCBSA-N    		 CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O
    )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH
    ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C
    )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)
    NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC
    CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C
    @H]3CC(=O)NC3=O)O)O)(C)C    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    623 X5R 2 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    19-12(3-4-13(20)23-2)18-1
    1(15(19)22)7-8-5-9(16)14(
    21)10(17)6-8/h3-7,21H,1-2
    H3/b4-3+,11-7-;
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N
    =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(=
    C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C=
    CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1
    C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O
    C    		 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
    624 XAN
    CHEMBL1424
    DB02134
    ZINC000013517187    		 11 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    LRFVTYWOQMYALW-UHFFFAOYSA-N    		 O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(=
    O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2    		 XANTHINE
    625 XBI 2 C21 H33 N O4 InChI=1S/C21H33NO4/c1-11-
    9-20(3,4)17-8-15(23)12(2)
    14(21(17,5)10-11)7-16(24)
    13-6-18(25)22-19(13)26/h1
    1,13-17,23-24H,2,6-10H2,1
    ,3-5H3,(H,22,25,26)/t11-,
    13+,14-,15-,16-,17-,21+/m
    0/s1;
    QJMIOMDKNQXZMN-LYGYNGHHSA-N    		 C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H
    ]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C)
    C)C; CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(=
    O)NC3=O)O)O)(C)C; C[C@H]1CC(C)(C)[C@@H]2
    C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O
    )NC3=O)[C@@]2(C)C1; C[CH]1CC(C)(C)[CH]2C
    [CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3=
    O)[C]2(C)C1    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    626 XXX
    CHEMBL427409
    DB04808
    ZINC000004095654    		 8 C12 H26 N4 O6 InChI=1S/C12H26N4O6/c13-2
    -5-8(18)9(19)6(16)12(21-5
    )22-11-4(15)1-3(14)7(17)1
    0(11)20/h3-12,17-20H,1-2,
    13-16H2/t3-,4+,5-,6-,7+,8
    -,9-,10-,11-,12-/m1/s1;
    SYJXFKPQNSDJLI-HKEUSBCWSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    )[CH]2O)[CH](N)[CH](O)[CH]1O; C1C(C(C(C(
    C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N; NC[C@H
    ]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H
    ](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O; O
    (C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN;
    C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O
    )N)O)O)N    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    627 Y53
    CHEMBL4290141
    DB14918
    ZINC000146605125    		 2 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-21
    (2)10-16(11-22(3,4)27-21)
    29-20-8-7-18(25-26-20)17-
    6-5-14(9-19(17)28)15-12-2
    3-24-13-15/h5-9,12-13,16,
    27-28H,10-11H2,1-4H3,(H,2
    3,24);
    STWTUEAWRAIWJG-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)
    c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc
    (nn2)c3ccc(cc3O)c4c[nH]nc4    		 Branaplam;
    5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
    628 Y59 2 C22 H24 N7 O InChI=1S/C22H24N7O/c1-14-
    9-18(26-29-11-15(2)24-21(
    14)29)17-10-20(30)28-12-1
    6(3-4-19(28)25-17)27-8-7-
    23-22(13-27)5-6-22/h3-4,9
    -12,23H,5-8,13H2,1-2H3,(H
    ,25,30);
    WUBACWPUEMOWBL-UHFFFAOYSA-N    		 Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C=
    CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n
    1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5    		 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
    629 Y7K 2 C22 H41 N3 O8 InChI=1S/C22H41N3O8/c1-12
    -10-21(28,11-25-7-4-13-5-
    8-30-9-6-13)22(29)20(31-1
    2)32-19-17(27)14(23-2)16(
    26)15(24-3)18(19)33-22/h1
    2-20,23-29H,4-11H2,1-3H3/
    t12-,14-,15+,16+,17+,18-,
    19-,20+,21-,22-/m1/s1;
    LKCDGONKFJKONL-WUYRLSBSSA-N    		 C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C
    @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N
    C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O)
    [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)
    C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O;
    CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](
    O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1
    O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1
    )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C
    (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O    		 (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
    630 YAT
    CHEMBL50588
    DB13393
    ZINC000003830747    		 3 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m0/s1;
    AUVVAXYIELKVAI-CKBKHPSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H
    ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[
    C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc
    (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC
    ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]
    1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC
    (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC    		 emetine;
    (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
    631 YB3 2 C21 H21 F N6 InChI=1S/C21H21FN6/c1-14-
    12-28-13-16(10-18(22)21(2
    8)24-14)20-23-11-15-9-17(
    3-4-19(15)25-20)27-7-5-26
    (2)6-8-27/h3-4,9-13H,5-8H
    2,1-2H3;
    BAUHPLMKUXWNJQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5
    c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4
    n3)N5CCN(CC5)C    		 2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
    632 YMZ
    CHEMBL411329
    DB05636
    ZINC000000897089    		 3 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15+/m0/s1;
    XEEQGYMUWCZPDN-SWLSCSKDSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F
    )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1
    CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F;
    O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(
    F)(F)F)C(F)(F)F    		 (11R,12S)- Mefloquine
    633 YO3 2 C21 H19 N2 O InChI=1S/C21H19N2O/c1-22-
    15-14-16(17-9-3-4-10-18(1
    7)22)8-7-13-21-23(2)19-11
    -5-6-12-20(19)24-21/h3-15
    H,1-2H3/q+1;
    VHMUTYCKXYROKA-UHFFFAOYSA-N    		 C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C
    ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc
    ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN(
    c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+
    ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][
    C@H]=[C@H]c3[n+](c4c(o3)cccc4)C    		 YO3-biotin;
    3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium
    634 YQM
    CHEMBL4597183
    ZINC000200151468    		 10 C27 H31 F N4 O8 InChI=1S/C27H31FN4O8/c1-3
    1(2)20-13-8-11-7-12-14(28
    )9-15(30-16(33)10-32-5-3-
    4-6-32)21(34)18(12)22(35)
    17(11)24(37)27(13,40)25(3
    8)19(23(20)36)26(29)39/h9
    ,11,13,20,34-35,38,40H,3-
    8,10H2,1-2H3,(H2,29,39)(H
    ,30,33)/t11-,13-,20-,27-/
    m0/s1;
    AKLMFDDQCHURPW-ISIOAQNYSA-N    		 CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5
    CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O
    )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C
    (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O
    )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4
    c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C
    @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[
    C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@
    ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O)
    C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC
    C5)F    		 Eravacycline
    635 YRW
    ZINC000030678199    		 1 C6 H7 N3 O InChI=1S/C6H7N3O/c7-5-3-9
    -2-1-4(5)6(8)10/h1-3H,7H2
    ,(H2,8,10);
    MRZUGOPPUMNHGA-UHFFFAOYSA-N    		 c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C(
    N)c1ccncc1N    		 3-aminopyridine-4-carboxamide
    636 YXM 2 C32 H35 N2 O5 P InChI=1S/C32H35N2O5P/c35-
    24-30(32(37)25-19-21-26(2
    2-20-25)34(38)39)33-31(36
    )18-10-11-23-40(27-12-4-1
    -5-13-27,28-14-6-2-7-15-2
    8)29-16-8-3-9-17-29/h1-9,
    12-17,19-22,30,32,35,37,4
    0H,10-11,18,23-24H2,(H,33
    ,36)/t30-,32-/m1/s1;
    QTBIPHCDEMVXOU-XLJNKUFUSA-N    		 OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2
    )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O;
    c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c
    2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc
    c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O
    )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc
    c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](
    =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N
    C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc
    3)[C@H](O)c4ccc(cc4)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
    637 Z2V 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c1-13
    -11-22(2,24-21(29)15-6-4-
    3-5-7-15)12-16(20(13)28)1
    7(25)8-14-9-18(26)23-19(2
    7)10-14/h3-7,13-14,16-17,
    25H,8-12H2,1-2H3,(H,24,29
    )(H,23,26,27)/t13-,16-,17
    +,22+/m0/s1;
    HNMIURKVBYLOSU-NYGMARBTSA-N    		 CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)N
    C(=O)c3ccccc3; C[C@H]1C[C@@](C[C@H](C1=O
    )[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3c
    cccc3; C[C@H]1C[C@](C)(C[C@@H]([C@H](O)C
    C2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3; C[
    CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)
    C2)C1=O)NC(=O)c3ccccc3; O=C1CC(CC(O)C2CC
    (C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1    		 N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide
    638 ZAN
    ZINC000034177510    		 2 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-29(19,20)15-30(21,22)
    28-31(23,24)25/h2-4,6-7,1
    0,17-18H,1H2,(H2,11,12,13
    )(H2,23,24,25)(H3,15,19,2
    0,21,22)/t4-,6-,7-,10-/m1
    /s1;
    WUPFAKUEHUVIDK-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
    )N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)
    (NP(=O)(O)OP(=O)(O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(
    =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)
    (=O)O[P](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O
    )OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
    639 ZBA
    ZINC000058649583    		 2 C24 H32 O9 InChI=1S/C24H32O9/c1-12(2
    )7-18(27)32-16-9-23(10-29
    -14(4)25)17(8-13(16)3)33-
    21-19(28)20(31-15(5)26)22
    (23,6)24(21)11-30-24/h8,1
    6-17,19-21,28H,1,7,9-11H2
    ,2-6H3/t16-,17+,19+,20+,2
    1+,22+,23+,24-/m0/s1;
    JESYGVLQSIZOBZ-QYWOHJEZSA-N    		 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)(
    [C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O
    )OC(=O)C)C)COC(=O)C; O=C(OC4C(=CC3OC2C1(
    OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C)
    CC(=C)\C; CC(=C)CC(=O)O[C@H]1C[C@@]2(COC
    (C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)
    =O)[C@@]2(C)[C@]34CO4)C=C1C; CC(=C)CC(=O
    )O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)
    [CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C; CC1=
    CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O
    2)O)OC(=O)C)C)COC(=O)C    		 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate
    640 ZC0
    CHEMBL3287379
    DB12796    		 1 C18 H15 F3 N4 O4 InChI=1S/C18H15F3N4O4/c19
    -12-7-13(15(20)16(21)17(1
    2)24-4-1-10(26)2-5-24)25-
    9-11(29-18(25)27)8-22-14-
    3-6-28-23-14/h1,3-4,6-7,1
    1H,2,5,8-9H2,(H,22,23)/t1
    1-/m0/s1;
    SULYVXZZUMRQAX-NSHDSACASA-N    		 c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F
    )N4CCC(=O)C=C4)F; c1conc1NCC2CN(C(=O)O2)
    c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F; Fc1cc(N2
    C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O
    )C=C4; Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(
    F)c(F)c1N4CCC(=O)C=C4; C1C(C=CN(C1)c2c(F
    )cc(c(c2F)F)N3CC(OC3=O)CNc4ccon4)=O    		 Contezolid;
    MRX-I
    641 ZIT
    CHEMBL529
    DB00207
    ZINC000085537026    		 11 C38 H72 N2 O12 InChI=1S/C38H72N2O12/c1-1
    5-27-38(10,46)31(42)24(6)
    40(13)19-20(2)17-36(8,45)
    33(52-35-29(41)26(39(11)1
    2)16-21(3)48-35)22(4)30(2
    3(5)34(44)50-27)51-28-18-
    37(9,47-14)32(43)25(7)49-
    28/h20-33,35,41-43,45-46H
    ,15-19H2,1-14H3/t20-,21-,
    22+,23-,24-,25+,26+,27-,2
    8+,29-,30+,31-,32+,33-,35
    +,36-,37-,38-/m1/s1;
    MQTOSJVFKKJCRP-BICOPXKESA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@
    H](O)[C@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C(N
    (C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C
    (C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C; CC[CH
    ]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH
    ](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)
    C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)CN(C
    )[CH](C)[CH](O)[C]1(C)O; CCC1C(C(C(N(CC(
    CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C
    )OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)
    O)(C)O; CC[C@@H]1[C@@]([C@@H]([C@H]([N@@
    ](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@
    H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](
    O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H
    ](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O    		 AZITHROMYCIN
    642 ZLD
    CHEMBL126
    DB00601
    ZINC000002008866    		 6 C16 H20 F N3 O4 InChI=1S/C16H20FN3O4/c1-1
    1(21)18-9-13-10-20(16(22)
    24-13)12-2-3-15(14(17)8-1
    2)19-4-6-23-7-5-19/h2-3,8
    ,13H,4-7,9-10H2,1H3,(H,18
    ,21)/t13-/m0/s1;
    TYZROVQLWOKYKF-ZDUSSCGKSA-N    		 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3
    CCOCC3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N
    3CCOCC3)c(F)c2; O=C1OC(CNC(=O)C)CN1c3cc(
    F)c(N2CCOCC2)cc3; CC(=O)NCC1CN(C(=O)O1)c
    2ccc(c(c2)F)N3CCOCC3; CC(=O)NC[CH]1CN(C(
    =O)O1)c2ccc(N3CCOCC3)c(F)c2    		 N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide;
    Linezolid
    643 ZN
    CHEMBL1236970
    DB14532    		 10 Zn InChI=1S/Zn/q+2;
    PTFCDOFLOPIGGS-UHFFFAOYSA-N    		 [Zn++]; [Zn+2] ZINC ION
    644 ZVM 2 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-24
    -17-13-6-5-12-16(17)19(26
    )18-21(24)23-20(14-8-7-9-
    14)25(22(18)27)15-10-3-2-
    4-11-15/h2-6,10-14,18,20H
    ,7-9H2,1H3/t18?,20-/m0/s1;
    HIWASGKNWCATJA-IJHRGXPZSA-N    		 O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1
    ccccc1; CN1c2ccccc2C(=O)C3C1=NC(N(C3=O)c
    4ccccc4)C5CCC5; CN1c2ccccc2C(=O)[CH]3C(=
    O)N([CH](N=C13)C4CCC4)c5ccccc5; CN1c2ccc
    cc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4)
    c5ccccc5    		 (2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione
    645 ZWB 2 C20 H30 Br N O4 InChI=1S/C20H30BrNO4/c1-1
    0-13(6-15(24)12-5-17(25)2
    2-18(12)26)20(4)9-11(21)8
    -19(2,3)16(20)7-14(10)23/
    h11-16,23-24H,1,5-9H2,2-4
    H3,(H,22,25,26)/t11-,12+,
    13-,14-,15-,16-,20+/m0/s1;
    KFLGGORBXJSMNM-LWHFJPTFSA-N    		 C[C@]12C[C@H](CC([C@@H]1C[C@@H](C(=C)[C@
    @H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)B
    r; CC1(C)C[CH](Br)C[C]2(C)[CH](C[CH](O)[
    CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1
    (C)C[C@H](Br)C[C@]2(C)[C@@H](C[C@H](O)[C
    @H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12;
    CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O
    )O)O)C)Br)C    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-bromanyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    646 ZZR
    ZINC000103563006    		 1 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
    647 ZZS
    ZINC000001445475    		 1 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
    Reference:
  • Chengxin Zhang, Lydia Freddolino (2024) "FURNA: a database for function annotations of RNA structures," PLOS Biology 22(7): e3002476.