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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
    35001
    ROA
    CHEMBL324842
    DB16865
    ZINC000000899870    		 9 C18 H16 O8 InChI=1S/C18H16O8/c19-12-
    4-1-10(7-14(12)21)3-6-17(
    23)26-16(18(24)25)9-11-2-
    5-13(20)15(22)8-11/h1-8,1
    6,19-22H,9H2,(H,24,25)/b6
    -3+/t16-/m1/s1;
    DOUMFZQKYFQNTF-WUTVXBCWSA-N    		 O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(
    O)c(O)cc2; c1cc(c(cc1C[C@H](C(=O)O)OC(=O
    )/C=C/c2ccc(c(c2)O)O)O)O; OC(=O)[CH](Cc1
    ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2; OC
    (=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2
    ccc(O)c(O)c2; c1cc(c(cc1CC(C(=O)O)OC(=O)
    C=Cc2ccc(c(c2)O)O)O)O    		 (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
    Rosmarinic acid
    35002
    ROB    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-1
    1-4(5(3)7)2-12-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5+/m0/s1/f/h8-9H;
    CYZZKTRFOOKUMT-JGQNVVOSDK    		 O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H]1O; O
    =P(OCC1OCC(O)C1O)(O)O; O[CH]1CO[CH](CO[P
    ](O)(O)=O)[CH]1O; C1C(C(C(O1)COP(=O)(O)O
    )O)O; C1[C@@H]([C@H]([C@H](O1)COP(=O)(O)
    O)O)O    		 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
    35003
    ROC
    CHEMBL114
    DB01232
    ZINC000003914596    		 65 C38 H50 N6 O5 InChI=1S/C38H50N6O5/c1-38
    (2,3)43-37(49)32-20-26-14
    -7-8-15-27(26)22-44(32)23
    -33(45)30(19-24-11-5-4-6-
    12-24)41-36(48)31(21-34(3
    9)46)42-35(47)29-18-17-25
    -13-9-10-16-28(25)40-29/h
    4-6,9-13,16-18,26-27,30-3
    3,45H,7-8,14-15,19-23H2,1
    -3H3,(H2,39,46)(H,41,48)(
    H,42,47)(H,43,49)/t26-,27
    +,30-,31-,32-,33+/m0/s1;
    QWAXKHKRTORLEM-UGJKXSETSA-N    		 O=C(N)CC(NC(=O)c1nc2c(cc1)cccc2)C(=O)NC(
    Cc3ccccc3)C(O)CN5C(C(=O)NC(C)(C)C)CC4C(C
    CCC4)C5; CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CC
    CC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC
    (=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O
    ; CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(Cc3cc
    ccc3)NC(=O)C(CC(=O)N)NC(=O)c4ccc5ccccc5n
    4)O; CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2C
    N1C[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](CC(N
    )=O)NC(=O)c4ccc5ccccc5n4; CC(C)(C)NC(=O)
    [C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[
    C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O
    )c4ccc5ccccc5n4    		 (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide;
    Fortovase;
    SAQUINAVIR;
    RO 31-8959
    35004
    ROD
    CHEMBL3990765
    ZINC000095920812    		 2 C14 H11 F3 N2 O4 InChI=1S/C14H11F3N2O4/c15
    -14(16,17)9-4-2-1-3-7(9)5
    -6-8-10(12(21)22)18-13(23
    )19-11(8)20/h1-4H,5-6H2,(
    H,21,22)(H2,18,19,20,23);
    AWIYFELWZKLJAG-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F
    )(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc
    c2C(F)(F)F; OC(=O)C1=C(CCc2ccccc2C(F)(F)
    F)C(=O)NC(=O)N1    		 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    35005
    ROE
    CHEMBL3990079
    ZINC000095921336    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -13-6-5-11-8-10(2-4-12(11
    )9-13)3-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2,4
    -6,8-9H,3,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    ZJUCWZAIRHXMFM-UHFFFAOYSA-N    		 COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc
    2c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc
    (OC)cc2cc3; COc1ccc2cc(ccc2c1)CCC3=C(NC(
    =O)NC3=O)C(=O)O    		 5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    35006
    ROF
    CHEMBL193240
    DB01656
    ZINC000000592419    		 8 C17 H14 Cl2 F2 N2 O3 InChI=1S/C17H14Cl2F2N2O3/
    c18-11-6-22-7-12(19)15(11
    )23-16(24)10-3-4-13(26-17
    (20)21)14(5-10)25-8-9-1-2
    -9/h3-7,9,17H,1-2,8H2,(H,
    22,23,24);
    MNDBXUUTURYVHR-UHFFFAOYSA-N    		 FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc
    3Cl; c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3
    CC3)OC(F)F; Clc3c(NC(=O)c2ccc(OC(F)F)c(O
    CC1CC1)c2)c(Cl)cnc3    		 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE;
    ROFLUMILAST
    35007
    ROG    		 1 C17 H24 N4 S2 InChI=1S/C17H24N4S2/c1-21
    -8-4-5-11(9-21)10-22-17-1
    9-15(18)14-12-6-2-3-7-13(
    12)23-16(14)20-17/h11H,2-
    10H2,1H3,(H2,18,19,20)/t1
    1-/m0/s1;
    JTFCZCDNOWUZNN-NSHDSACASA-N    		 CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1
    ; CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N;
    CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC
    4)N; CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34
    )n2)C1; C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CC
    CC4)N    		 2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
    35008
    ROI
    DB02278
    ZINC000012501824    		 2 C8 H11 N5 O2 InChI=1S/C8H11N5O2/c1-8(2
    )6(15)10-3-4(13-8)11-7(9)
    12-5(3)14/h1-2H3,(H,10,15
    )(H4,9,11,12,13,14);
    JMLQSLXEUWNWFI-UHFFFAOYSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C; CC1(C)N
    C2=C(N=C1O)C(=O)NC(=N2)N; O=C1C=2N=C(O)C
    (NC=2N=C(N1)N)(C)C    		 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
    35009
    ROJ    		 2 C15 H22 Cl N5 O12 P2 InChI=1S/C15H22ClN5O12P2/
    c16-6-1-29-7(10(6)22)2-30
    -34(25,26)33-35(27,28)31-
    3-8-11(23)12(24)15(32-8)2
    1-5-20-9-13(17)18-4-19-14
    (9)21/h4-8,10-12,15,22-24
    H,1-3H2,(H,25,26)(H,27,28
    )(H2,17,18,19)/t6-,7-,8-,
    10+,11-,12-,15-/m1/s1;
    JYKQNUHEQVWWJW-WFCIOUKESA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(CO4)Cl)O)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]4OC[CH](Cl)[CH]4O)[CH](O)[CH]3O;
    C1(COC(C1O)COP(OP(O)(=O)OCC2C(C(C(O2)n3
    c4c(nc3)c(N)ncn4)O)O)(=O)O)Cl; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]4OC[C@@H](Cl)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[
    C@@H]4[C@H]([C@@H](CO4)Cl)O)O)O)N    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R})-4-chloranyl-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    35010
    ROK
    CHEMBL497689
    DB08484
    ZINC000038990438    		 8 C9 H13 N3 O3 S2 InChI=1S/C9H13N3O3S2/c10-
    7-1-3-8(4-2-7)17(14,15)12
    -9(13)11-5-6-16/h1-4,16H,
    5-6,10H2,(H2,11,12,13);
    LHVDNDIAMJOEKH-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS; Nc1ccc(c
    c1)[S](=O)(=O)NC(=O)NCCS; O=S(=O)(c1ccc(
    N)cc1)NC(=O)NCCS    		 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
    35011
    ROL
    CHEMBL430893
    DB04149
    ZINC000000004982    		 26 C16 H21 N O3 InChI=1S/C16H21NO3/c1-19-
    14-7-6-11(12-9-16(18)17-1
    0-12)8-15(14)20-13-4-2-3-
    5-13/h6-8,12-13H,2-5,9-10
    H2,1H3,(H,17,18)/t12-/m0/
    s1;
    HJORMJIFDVBMOB-LBPRGKRZSA-N    		 COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3; CO
    c1ccc(cc1OC2CCCC2)C3CC(=O)NC3; COc1ccc(c
    c1OC2CCCC2)[C@H]3CC(=O)NC3; COc1ccc(cc1O
    C2CCCC2)[CH]3CNC(=O)C3; O=C3NCC(c2cc(OC1
    CCCC1)c(OC)cc2)C3    		 ROLIPRAM;
    (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
    35012
    ROM
    DB03933    		 1 C43 H45 Cl N3 O13 InChI=1S/C43H44ClN3O13/c1
    -19-39(52)46-33-25(15-22(
    54-6)16-30(33)56-19)40(53
    )57-31-18-55-32(49)17-28(
    45)21-13-27(44)36(29(48)1
    4-21)58-38-23-10-9-20(31)
    12-24(23)26-8-7-11-43(26,
    38)60-41-35(51)34(50)37(4
    7(4)5)42(2,3)59-41/h7-16,
    28,31,34-35,37-38,41,48,5
    0-51H,1,17-18,45H2,2-6H3,
    (H,46,52)/p+1/t28-,31-,34
    -,35+,37-,38+,41-,43+/m0/
    s1;
    SAWXMTQYIIZWNU-RGEBLUSTSA-O    		 CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6
    c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7N
    C(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C; CO
    c1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=
    O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C
    7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH
    ]8O)N(C)C)c(Cl)c4; COc1cc2OC(=C)C(=O)Nc2
    c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4
    cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C
    @@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)
    C)c(Cl)c4; CC1([C@H]([C@H]([C@H]([C@@H](
    O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(
    cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc
    8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C
    ; O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C
    4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc
    5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=
    C    		 C-1027 AROMATIZED CHROMOPHORE
    35013
    RON    		 0 C5 H11 N O2 InChI=1/C5H11NO2/c1-2-3-4
    (6)5(7)8/h4H,2-3,6H2,1H3,
    (H,7,8)/t4-/m0/s1/f/h7H;
    SNDPXSYFESPGGJ-XWEZEGGSDX    		 CCC[CH](N)C(O)=O; CCC[C@H](N)C(O)=O; CCC
    [C@@H](C(=O)O)N; O=C(O)C(N)CCC; CCCC(C(=
    O)O)N    		 NORVALINE
    35014
    ROO    		 1 C17 H14 N4 O3 InChI=1S/C17H14N4O3/c1-9-
    12(17(22)23)6-10(24-9)7-1
    8-15-14-11-4-2-3-5-13(11)
    21-16(14)20-8-19-15/h2-6,
    8H,7H2,1H3,(H,22,23)(H2,1
    8,19,20,21);
    XCWBRJUZKURZCA-UHFFFAOYSA-N    		 OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
    ; Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(
    =O)O; Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1
    C(O)=O    		 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
    35015
    ROP
    CHEMBL1235716
    DB04161
    ZINC000001670847    		 16 C3 H7 N O InChI=1S/C3H7NO/c1-2-3(4)
    5/h2H2,1H3,(H2,4,5);
    QLNJFJADRCOGBJ-UHFFFAOYSA-N    		 O=C(N)CC; CCC(=O)N; CCC(N)=O PROPIONAMIDE
    35016
    ROQ    		 3 C6 H8 O5 InChI=1S/C6H8O5/c1-3(2-4(
    7)8)5(9)6(10)11/h3H,2H2,1
    H3,(H,7,8)(H,10,11)/t3-/m
    0/s1;
    BJQIUPTURRAODO-VKHMYHEASA-N    		 C[CH](CC(O)=O)C(=O)C(O)=O; C[C@@H](CC(O)
    =O)C(=O)C(O)=O; CC(CC(=O)O)C(=O)C(=O)O;
    C[C@@H](CC(=O)O)C(=O)C(=O)O    		 (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid
    35017
    ROR
    ZINC000002531049    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h1,3-5,7-10
    H,2H2/t3-,4+,5-/m1/s1;
    PYMYPHUHKUWMLA-MROZADKFSA-N    		 O=CC(O)C(O)C(O)CO; C([C@@H]([C@@H]([C@@H
    ](C=O)O)O)O)O; OC[CH](O)[CH](O)[CH](O)C=
    O; OC[C@H](O)[C@H](O)[C@H](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 L-ribose
    35018
    ROS
    CHEMBL1235717
    ZINC000008577555    		 0 C23 H23 N2 O InChI=1S/C23H23N2O/c1-24(
    2)17-10-12-19-21(14-17)26
    -22-15-18(25(3)4)11-13-20
    (22)23(19)16-8-6-5-7-9-16
    /h5-15H,1-4H3/q+1;
    NGSXFKKYKWBNPO-UHFFFAOYSA-N    		 O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c
    4ccccc4)N(C)C; CN(C)c1ccc2c(c1)OC3=CC(=[
    N+](C)C)C=CC3=C2c4ccccc4; CN(C)c1ccc2c(O
    C3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1    		 N,N'-TETRAMETHYL-ROSAMINE;
    (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
    35019
    ROU
    CHEMBL3990077
    ZINC000095920648    		 2 C15 H10 F6 N2 O4 InChI=1S/C15H10F6N2O4/c16
    -14(17,18)7-3-6(4-8(5-7)1
    5(19,20)21)1-2-9-10(12(25
    )26)22-13(27)23-11(9)24/h
    3-5H,1-2H2,(H,25,26)(H2,2
    2,23,24,27);
    STCWNIVPPBDNGW-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2cc(cc(c2)C(F)(F)F)C(F)(F)
    F)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N
    1)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F; c1c(cc
    (cc1C(F)(F)F)C(F)(F)F)CCC2=C(NC(=O)NC2=O
    )C(=O)O    		 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    35020
    ROV
    CHEMBL46423
    DB16254    		 8 C27 H39 N3 O InChI=1S/C27H39N3O/c1-19(
    2)23-10-9-11-24(20(3)4)25
    (23)29-26(31)28-18-27(16-
    7-8-17-27)21-12-14-22(15-
    13-21)30(5)6/h9-15,19-20H
    ,7-8,16-18H2,1-6H3,(H2,28
    ,29,31);
    PKKNCEXEVUFFFI-UHFFFAOYSA-N    		 CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3
    )N(C)C)C(C)C; C(C)(C)c1c(c(C(C)C)ccc1)NC
    (=O)NCC2(CCCC2)c3ccc(cc3)N(C)C; CC(C)c1c
    ccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N
    (C)C    		 nevanimibe;
    N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea
    35021
    ROX
    CHEMBL1214185
    ZINC000096006016    		 0 C41 H76 N2 O15 InChI=1S/C41H76N2O15/c1-1
    5-29-41(10,49)34(45)24(4)
    31(42-53-21-52-17-16-50-1
    3)22(2)19-39(8,48)36(58-3
    8-32(44)28(43(11)12)18-23
    (3)54-38)25(5)33(26(6)37(
    47)56-29)57-30-20-40(9,51
    -14)35(46)27(7)55-30/h22-
    30,32-36,38,44-46,48-49H,
    15-21H2,1-14H3/b42-31+/t2
    2-,23-,24+,25+,26-,27+,28
    +,29-,30+,32-,33+,34-,35+
    ,36-,38+,39-,40-,41-/m1/s
    1;
    RXZBMPWDPOLZGW-XMRMVWPWSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O
    C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C
    H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C
    )C(=NOCOCCOC)[CH](C)[CH](O)[C]1(C)O; CCC
    1C(C(C(C(=NOCOCCOC)C(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)O)(C)O; CC[C@@H]1[C@@
    ]([C@@H]([C@H](/C(=N/OCOCCOC)/[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)O)(C)O; 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)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C
    )O; O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC
    )C(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    		 ROXITHROMYCIN
    35022
    ROY    		 1 C17 H20 Cl2 N4 O InChI=1S/C17H20Cl2N4O/c18
    -11-7-12(16(20)24)22-17-1
    3(11)14(19)15(10-1-2-10)2
    3(17)8-9-3-5-21-6-4-9/h7,
    9-10,21H,1-6,8H2,(H2,20,2
    4);
    LYLJXIKZRAZYFB-UHFFFAOYSA-N    		 c1c(c2c(c(n(c2nc1C(=O)N)CC3CCNCC3)C4CC4)
    Cl)Cl; C1C(C1)c2n(c3c(c2Cl)c(Cl)cc(n3)C(
    =O)N)CC4CCNCC4; NC(=O)c1cc(Cl)c2c(Cl)c(C
    3CC3)n(CC4CCNCC4)c2n1    		 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
    35023
    ROZ    		 1 C18 H14 Cl N3 O2 InChI=1S/C18H14ClN3O2/c19
    -14-3-1-2-11(6-14)7-17(23
    )22-16-10-21-9-13-5-4-12(
    18(20)24)8-15(13)16/h1-6,
    8-10H,7H2,(H2,20,24)(H,22
    ,23);
    IODVSEDZYFGXPU-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(N)=
    O; c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)
    C(=O)N; NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(C
    l)c3)c2c1    		 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide
    35024
    RP0    		 1 C13 H10 Br N3 O4 S InChI=1S/C13H10BrN3O4S/c1
    -7-12(5-11(21-7)13(16)18)
    22(19,20)17-9-2-3-10(14)8
    (4-9)6-15/h2-5,17H,1H3,(H
    2,16,18);
    KCUXIGLONPMWPT-UHFFFAOYSA-N    		 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C
    #N)Br; Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c
    2)C#N)C(N)=O; O=S(=O)(Nc1cc(C#N)c(Br)cc1
    )c1cc(oc1C)C(N)=O    		 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
    35025
    RP1
    CHEMBL1235719
    DB01790
    ZINC000014806300    		 2 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(16)7-4(19-10)1-18-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21-/
    m1/s1;
    SMPNJFHAPJOHPP-PUHOFUEYSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@
    H](O3)CO[P@@](=S)(O4)O)O)N; S=P3(OCC4OC(
    n1c2ncnc(N)c2nc1)C(O)C4O3)O; Nc1ncnc2n(c
    nc12)[CH]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O
    ; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=S)(O
    4)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4
    CO[P@@](O)(=S)O[C@H]4[C@H]3O    		 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL;
    RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
    35026
    RP2    		 1 C10 H11 Br N5 O5 P S InChI=1S/C10H11BrN5O5PS/c
    11-10-15-4-7(12)13-2-14-8
    (4)16(10)9-5(17)6-3(20-9)
    1-19-22(18,23)21-6/h2-3,5
    -6,9,17H,1H2,(H,18,23)(H2
    ,12,13,14)/t3-,5-,6-,9-,2
    2-/m1/s1;
    RBORURQQJIQWBS-KVBUDSETSA-N    		 Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](O)(=S)O
    [C@H]4[C@H]3O)c(Br)nc12; Brc2nc1c(ncnc1n
    2C4OC3COP(=S)(OC3C4O)O)N; Nc1ncnc2n([CH]
    3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O)c(Br)nc1
    2; c1nc(c2c(n1)n(c(n2)Br)C3C(C4C(O3)COP(
    =S)(O4)O)O)N; c1nc(c2c(n1)n(c(n2)Br)[C@H
    ]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=S)(O4)O
    )O)N    		 (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-sulfide;
    8-Bromoadenosine-3',5'-cyclic monophosphorothioate
    35027
    RP3
    ZINC000033801661    		 2 C5 H11 O7 P InChI=1S/C5H11O7P/c6-4-1-
    3(12-5(4)7)2-11-13(8,9)10
    /h3-7H,1-2H2,(H2,8,9,10)/
    t3-,4+,5+/m0/s1;
    OOLHLHJSMUTTHE-VPENINKCSA-N    		 O[C@@H]1C[C@@H](CO[P](O)(O)=O)O[C@H]1O;
    C1[C@H](O[C@H]([C@@H]1O)O)COP(=O)(O)O; O
    P(O)(=O)OCC1OC(C(C1)O)O; O[CH]1C[CH](CO[
    P](O)(O)=O)O[CH]1O; C1C(OC(C1O)O)COP(=O)
    (O)O    		 3-deoxy-5-O-phosphono-beta-D-ribofuranose;
    3'-deoxy-D-ribofuranose-5'-phosphate;
    3-deoxy-5-O-phosphono-beta-D-ribose;
    3-deoxy-5-O-phosphono-D-ribose;
    3-deoxy-5-O-phosphono-ribose
    35028
    RP4
    DB08485
    ZINC000016051897    		 14 C19 H18 O5 S InChI=1S/C19H18O5S/c20-16
    -11-19(24,18(22)23)10-15(
    17(16)21)12-5-4-8-14(9-12
    )25-13-6-2-1-3-7-13/h1-10
    ,16-17,20-21,24H,11H2,(H,
    22,23)/t16-,17-,19+/m1/s1;
    QMNMNSINKIFYBV-LMMKCTJWSA-N    		 O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C
    (O)C3; c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C
    @H]([C@@H]3O)O)(C(=O)O)O; c1ccc(cc1)Sc2c
    ccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O; O[C@@H]
    1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)
    c2)C(O)=O; O[CH]1C[C](O)(C=C([CH]1O)c2cc
    cc(Sc3ccccc3)c2)C(O)=O    		 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
    35029
    RP5
    CHEMBL1235722
    DB04352
    ZINC000004228241    		 41 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-2(
    1-12-14(9,10)11)13-5(8)4(
    3)7/h2-8H,1H2,(H2,9,10,11
    )/t2-,3-,4-,5-/m1/s1;
    KTVPXOYAKDPRHY-TXICZTDVSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O;
    C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP
    (=O)(O)O; C(C1C(C(C(O1)O)O)O)OP(=O)(O)O;
    O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]1O; O=P(O)(O)OCC1OC(O)C(O)C1O    		 5-O-phosphono-beta-D-ribofuranose;
    [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
    5-O-phosphono-beta-D-ribose;
    5-O-phosphono-D-ribose;
    5-O-phosphono-ribose
    35030
    RP6
    CHEMBL1235723
    ZINC000058649677    		 1 C14 H21 N O8 InChI=1S/C14H21NO8/c1-3-4
    -7-10(19)9(15-6(2)17)13(1
    1(20)8(18)5-16)23-12(7)14
    (21)22/h3,8-11,13,16,18-2
    0H,1,4-5H2,2H3,(H,15,17)(
    H,21,22)/t8-,9-,10+,11-,1
    3-/m1/s1;
    OXBQHTTZDDRTNB-BZNQNGANSA-N    		 CC(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H]
    (O)[C@H](O)CO)C(O)=O)CC=C; CC(=O)NC1C(C(
    =C(OC1C(C(CO)O)O)C(=O)O)CC=C)O; O=C(O)C=
    1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1C/C=C; C
    C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1C([C@@H](
    CO)O)O)C(=O)O)CC=C)O; CC(=O)N[CH]1[CH](O
    )C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)CC=C    		 5-acetamido-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid;
    5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-yl-D-glycero-D-galacto-non-2-enonic acid
    35031
    RP7
    CHEMBL4743456    		 2 C6 H11 N O InChI=1S/C6H11NO/c1-7-4-2
    -3-6(8)5-7/h2-3,6,8H,4-5H
    2,1H3/t6-/m0/s1;
    GLDHZKQYHDFALD-LURJTMIESA-N    		 CN1CC=C[C@@H](C1)O; CN1CC=C[C@H](O)C1; C
    N1CC=C[CH](O)C1; CN1CC=CC(C1)O    		 (3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol
    35032
    RP8
    ZINC000263620433    		 0 C10 H11 N3 InChI=1S/C10H11N3/c11-6-7
    -2-1-3-9-8(7)4-5-10(12)13
    -9/h1-5H,6,11H2,(H2,12,13
    );
    FRAGPLZAQYPMFF-UHFFFAOYSA-N    		 c1cc(c2ccc(nc2c1)N)CN; NCc1cccc2nc(N)ccc
    12; n1c(ccc2c(cccc12)CN)N    		 5-(aminomethyl)quinolin-2-amine
    35033
    RP9
    CHEMBL4558806
    ZINC000009304019    		 6 C16 H13 Br N4 O2 InChI=1S/C16H13BrN4O2/c17
    -11-5-6-14(18-9-11)20-15(
    22)7-8-21-10-19-13-4-2-1-
    3-12(13)16(21)23/h1-6,9-1
    0H,7-8H2,(H,18,20,22);
    FGODKUDXJWXULG-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N(C=N2)CCC(=O)Nc3ccc(cn3
    )Br; Brc1ccc(NC(=O)CCN2C=Nc3ccccc3C2=O)n
    c1    		 ~{N}-(5-bromanylpyridin-2-yl)-3-(4-oxidanylidenequinazolin-3-yl)propanamide
    35034
    RPA    		 10 C46 H66 O7 InChI=1S/C46H66O7/c1-34(2
    )18-12-20-36(4)22-14-25-3
    8(6)27-16-30-40(32-47)29-
    11-10-19-35(3)21-13-23-37
    (5)24-15-26-39(7)28-17-31
    -46(8,9)53-45-44(51)43(50
    )42(49)41(33-48)52-45/h10
    -16,18-27,29-30,41-45,47-
    51H,17,28,31-33H2,1-9H3/b
    11-10+,20-12?,21-13+,24-1
    5+,25-14+,30-16+,35-19+,3
    6-22+,37-23+,38-27+,39-26
    +,40-29-/t41-,42-,43+,44-
    ,45+/m1/s1;
    KKQLCQBTEUVHBX-DSGXVNCLSA-N    		 CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=
    C(C)C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)
    O)O)O)CO)C)C)C; CC(C)=CC=CC(C)=CC=CC(C)=
    CC=CC(CO)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC
    CC(C)(C)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH
    ]1O; CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C
    (CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/
    CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O; O(C(CCCC(=C\C=C\C(=C\C=C\C
    (=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(/
    C)C)C)C)CO)C)C)\C)(C)C)C1OC(C(O)C(O)C1O)
    CO; CC(=CC=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/
    C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(
    C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO
    )O)O)O)/CO)/C)/C)C    		 RHODOPINAL GLUCOSIDE
    35035
    RPB
    CHEMBL1173055
    DB12332
    ZINC000000025958    		 12 C19 H18 F N3 O InChI=1S/C19H18FN3O/c1-21
    -10-11-2-4-12(5-3-11)18-1
    4-6-7-22-19(24)15-8-13(20
    )9-16(23-18)17(14)15/h2-5
    ,8-9,21,23H,6-7,10H2,1H3,
    (H,22,24);
    HMABYWSNWIZPAG-UHFFFAOYSA-N    		 Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4;
    CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2
    c34; CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)
    C(=O)NCC3    		 Rucaparib
    35036
    RPC    		 0 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(14)11-5)8-6(1
    3)7(23-25(18,19)20)4(22-8
    )3-21-24(15,16)17/h1-2,4,
    6-8,13H,3H2,(H2,10,11,14)
    (H2,15,16,17)(H2,18,19,20
    )/t4-,6-,7-,8-/m1/s1;
    MVGIITUCOOTSAP-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)OP(=O)(O)O)O; NC1=NC(=
    O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@
    @H](O[P](O)(O)=O)[C@H]2O; C1=CN(C(=O)N=C
    1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O;
    O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
    OP(=O)(O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](
    CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]2O    		 cytidine 3',5'-bis(dihydrogen phosphate)
    35037
    RPD
    DB02666
    ZINC000031976939    		 1 C13 H22 N3 O13 P InChI=1S/C13H22N3O13P/c17
    -5-16(24)6(10(20)21)2-1-3
    -15-11(22)13(14-12(15)23)
    9(19)8(18)7(29-13)4-28-30
    (25,26)27/h6-9,17-19,24H,
    1-5H2,(H,14,23)(H,20,21)(
    H2,25,26,27)/t6-,7-,8-,9-
    ,13+/m1/s1;
    MAXSFYCTFIBEAR-OJMIUMIFSA-N    		 OCN(O)[C@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O;
    OCN(O)[CH](CCCN1C(=O)N[C]2(O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O; C(CC(
    C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=O
    )(O)O)O)O)NC1=O; C(C[C@H](C(=O)O)[N@](CO
    )O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O)NC1=O; O=C(O)C(N(O)CO)C
    CCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2=O    		 (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE;
    [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
    35038
    RPF
    CHEMBL434956
    ZINC000053267789    		 2 C31 H37 N3 O5 InChI=1S/C31H37N3O5/c1-36
    -30-8-3-2-6-24(30)21-37-1
    6-5-17-38-27-13-10-25(11-
    14-27)34-26(19-32-20-31(3
    4)35)22-39-28-12-9-23-7-4
    -15-33-29(23)18-28/h2-3,6
    ,8-14,18,26,32-33H,4-5,7,
    15-17,19-22H2,1H3/t26-/m0
    /s1;
    JXFXZCANEQOOHW-SANMLTNESA-N    		 COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3
    =O)COc4ccc5CCCNc5c4; O=C5N(c2ccc(OCCCOCc
    1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5;
    COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)C
    Oc4ccc5c(c4)NCCC5; COc1ccccc1COCCCOc2ccc
    (cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5
    ; COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3
    =O)COc4ccc5CCCNc5c4    		 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
    35039
    RPG
    CHEMBL1084644
    ZINC000004096507    		 2 C20 H32 O4 InChI=1S/C20H32O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h12-18,21H,2-11
    H2,1H3,(H,23,24)/b14-12+/
    t16-,17-,18+/m0/s1;
    BGKHCLZFGPIKKU-LDDQNKHRSA-N    		 CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O; CC
    CCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCC
    CCCC(O)=O; CCCCC[C@@H](/C=C/[C@H]1C=CC(=
    O)[C@@H]1CCCCCCC(=O)O)O; CCCCC[CH](O)C=C
    [CH]1C=CC(=O)[CH]1CCCCCCC(O)=O    		 (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid;
    PROSTAGLANDIN A1 (PGA1)
    35040
    RPH
    ZINC000033821507    		 0 C9 H15 N O2 InChI=1S/C9H15NO2/c11-5-7
    -3-6-1-2-8(12)4-9(6)10-7/
    h5-10,12H,1-4H2/t6-,7-,8+
    ,9-/m0/s1;
    KEECRFMFXJKBLP-MAUMQABQSA-N    		 C1CC(CC2C1CC(N2)C=O)O; C1C[C@H](C[C@H]2[
    C@@H]1C[C@H](N2)C=O)O; O[CH]1CC[CH]2C[CH
    ](N[CH]2C1)C=O; O=CC1NC2CC(O)CCC2C1; O[C
    @@H]1CC[C@H]2C[C@H](N[C@H]2C1)C=O    		 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE
    35041
    RPI
    ZINC000001530092    		 8 C6 H15 N4 O5 P InChI=1S/C6H15N4O5P/c7-4(
    5(11)12)2-1-3-9-6(8)10-16
    (13,14)15/h4H,1-3,7H2,(H,
    11,12)(H5,8,9,10,13,14,15
    )/t4-/m0/s1;
    CCTIOCVIZPCTGO-BYPYZUCNSA-N    		 N[C@@H](CCCNC(=N)N[P](O)(O)=O)C(O)=O; [H
    ]/N=C(/NCCC[C@@H](C(=O)O)N)\NP(=O)(O)O;
    N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O; C(CC
    (C(=O)O)N)CNC(=N)NP(=O)(O)O    		 phospho-arginine
    35042
    RPJ    		 2 C21 H18 F N3 O3 InChI=1S/C21H18FN3O3/c22-
    15-7-9-16(10-8-15)25-20(1
    8(13-24-25)21(26)27)28-11
    -3-4-14-12-23-19-6-2-1-5-
    17(14)19/h1-2,5-10,12-13,
    23H,3-4,11H2,(H,26,27);
    HECYVAQVQUQMCB-UHFFFAOYSA-N    		 c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)
    ccc4F; c1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c
    4ccc(cc4)F)C(=O)O; OC(=O)c1cnn(c2ccc(F)c
    c2)c1OCCCc3c[nH]c4ccccc34    		 1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid
    35043
    RPK    		 1 C19 H16 Cl N3 O2 InChI=1S/C19H16ClN3O2/c1-
    12(24)22-16-6-5-14-10-21-
    11-18(17(14)9-16)23-19(25
    )8-13-3-2-4-15(20)7-13/h2
    -7,9-11H,8H2,1H3,(H,22,24
    )(H,23,25);
    CKGZDMAYPZCRDY-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)NC(C)
    =O; CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c
    3)c2c1; CC(=O)Nc1ccc2cncc(c2c1)NC(=O)Cc3
    cccc(c3)Cl    		 N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
    35044
    RPL
    DB04460
    ZINC000033821508    		 1 C13 H22 N3 O13 P InChI=1S/C13H22N3O13P/c17
    -5-16(24)6(10(20)21)2-1-3
    -15-11(22)13(14-12(15)23)
    9(19)8(18)7(29-13)4-28-30
    (25,26)27/h6-9,17-19,24H,
    1-5H2,(H,14,23)(H,20,21)(
    H2,25,26,27)/t6-,7+,8+,9+
    ,13-/m0/s1;
    MAXSFYCTFIBEAR-FUIMDIGMSA-N    		 OCN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)C(O)=O
    ; OCN(O)[CH](CCCN1C(=O)N[C]2(O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]2O)C1=O)C(O)=O; C(CC
    (C(=O)O)N(CO)O)CN1C(=O)C2(C(C(C(O2)COP(=
    O)(O)O)O)O)NC1=O; C(C[C@@H](C(=O)O)[N@](
    CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O)NC1=O; O=C(O)C(N(O)CO
    )CCCN2C(=O)C1(OC(C(O)C1O)COP(=O)(O)O)NC2
    =O    		 (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE;
    [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
    35045
    RPM    		 2 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c1-15
    -9-10-20-18(12-15)16(13-2
    3-20)6-5-11-28-21-19(22(2
    6)27)14-24-25(21)17-7-3-2
    -4-8-17/h2-4,7-10,12-14,2
    3H,5-6,11H2,1H3,(H,26,27);
    MVRSNUITEJHBIY-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccccc
    4)C(=O)O; Cc1ccc2[nH]cc(CCCOc3n(ncc3C(O)
    =O)c4ccccc4)c2c1; C(COc2n(c1ccccc1)ncc2C
    (O)=O)Cc4cnc3ccc(cc34)C    		 5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
    35046
    RPN
    DB04472    		 4 C8 H8 N4 O3 InChI=1S/C8H8N4O3/c9-11-1
    0-5-8(13)6-1-3-7(4-2-6)12
    (14)15/h1-4,8,13H,5H2/t8-
    /m0/s1;
    DHEGJYKMZJGYGW-QMMMGPOBSA-N    		 O[C@@H](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-]
    )=O; O[CH](CN=[N+]=[N-])c1ccc(cc1)[N+]([
    O-])=O; c1cc(ccc1C(CN=[N+]=[N-])O)[N+](=
    O)[O-]; c1cc(ccc1[C@H](CN=[N+]=[N-])O)[N
    +](=O)[O-]; [O-][N+](=O)c1ccc(cc1)C(O)C/
    N=[N+]=[N-]    		 (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
    35047
    RPO
    ZINC000098209374    		 0 C30 H51 N5 O14 InChI=1S/C30H51N5O14/c31-
    7-14-20(39)21(40)17(34)28
    (44-14)48-26-16(9-37)46-3
    0(23(26)42)49-27-19(38)12
    (32)6-13(33)24(27)47-29-1
    8(35)22(41)25(15(8-36)45-
    29)43-10-11-4-2-1-3-5-11/
    h1-5,12-30,36-42H,6-10,31
    -35H2/t12-,13+,14+,15-,16
    -,17-,18-,19+,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30+/m1/s1;
    DRHDMQJFWDZMND-JCNXQQRHSA-N    		 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H
    ](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H
    ]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@
    H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[
    C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH
    ](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]
    4O[CH](CO)[CH](OCc5ccccc5)[CH](O)[CH]4N)
    [CH]2O)[CH](N)[CH](O)[CH]1O; O(C3C(OC2OC
    (CO)C(OCc1ccccc1)C(O)C2N)C(N)CC(N)C3O)C5
    OC(C(OC4OC(CN)C(O)C(O)C4N)C5O)CO; c1ccc(
    cc1)COC2C(OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(
    C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N)C
    O; c1ccc(cc1)CO[C@@H]2[C@H](O[C@@H]([C@@
    H]([C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]
    ([C@H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)
    O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN
    )O)O)N)O)O)N)N)CO    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
    35048
    RPP
    DB02416
    ZINC000033821509    		 1 C10 H14 I N5 O4 InChI=1S/C10H14IN5O4/c11-
    7-4-8(12)13-2-14-9(4)16(1
    5-7)10-6(19)5(18)3(1-17)2
    0-10/h2-3,5-7,10,15,17-19
    H,1H2,(H2,12,13,14)/t3-,5
    -,6-,7+,10-/m1/s1;
    IPMOTTQXPAXTMS-CKVFBBIQSA-N    		 Nc1ncnc2N(N[C@H](I)c12)[C@@H]3O[C@H](CO)
    [C@@H](O)[C@H]3O; Nc1ncnc2N(N[CH](I)c12)
    [CH]3O[CH](CO)[CH](O)[CH]3O; c1nc(c2c(n1
    )N(NC2I)C3C(C(C(O3)CO)O)O)N; IC2c1c(ncnc
    1N(N2)C3OC(C(O)C3O)CO)N; c1nc(c2c(n1)N(N
    C2I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)
    N    		 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
    35049
    RPQ    		 1 C6 H10 N4 O3 InChI=1S/C6H10N4O3/c1-2-3
    (11)4(12)5(13)6-7-8-9-10(
    2)6/h2-5,11-13H,1H3/t2-,3
    -,4+,5+/m0/s1;
    RGTARVZVTUMUSY-QMKXCQHVSA-N    		 CC1C(C(C(c2n1nnn2)O)O)O; C[C@H]1[C@@H]([
    C@H]([C@H](c2n1nnn2)O)O)O; C[CH]1[CH](O)
    [CH](O)[CH](O)c2nnnn12; C[C@H]1[C@H](O)[
    C@@H](O)[C@@H](O)c2nnnn12    		 D-rhamnopyranose tetrazole
    35050
    RPR
    CHEMBL48046
    DB04424
    ZINC000003815583    		 2 C27 H30 N4 O3 InChI=1S/C27H30N4O3/c1-17
    (24(27(33)34-2)15-18-5-3-
    8-23(13-18)25(29)30)31-26
    (32)21-11-9-20(10-12-21)2
    2-7-4-6-19(14-22)16-28/h3
    -14,17,24H,15-16,28H2,1-2
    H3,(H3,29,30)(H,31,32)/t1
    7-,24-/m1/s1;
    XFKVLKLCLYJKNF-MZNJEOGPSA-N    		 CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2c
    cc(cc2)c3cccc(c3)CN; COC(=O)[C@H](Cc1ccc
    c(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3c
    ccc(CN)c3; C[C@H]([C@@H](Cc1cccc(c1)C(=N
    )N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN;
    COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC
    (=O)c2ccc(cc2)c3cccc(CN)c3; O=C(OC)C(Cc1
    cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(
    c2)CN)cc3)C    		 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER;
    RPR128515
    35051
    RPS    		 1 C20 H19 N2 O3 Ru S3 InChI=1S/C13H7N2O2.C6H12S
    3.CO.Ru/c16-12-9-5-4-8(7-
    10(9)13(17)15-12)11-3-1-2
    -6-14-11;1-2-8-5-6-9-4-3-
    7-1;1-2;/h1-3,5-7H,(H,15,
    16,17);1-6H2;;/q;;+1;;
    WXCRGLMCKGBQGT-UHFFFAOYSA-N    		 c1c2c(cc3c1C4=[N]([Ru]356([S]7CC[S]5CC[S
    ]6CC7)C#[O+])C=CC=C4)C(=O)NC2=O; O=C1NC(
    =O)c2cc(c([Ru]C#[O+])cc12)c3ccccn3.C4CSC
    CSCCS4; O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[R
    u]675(C#[O+])S4CCS6CCS5CC4    		 PHTALIMIDE-RUTHENIUM COMPLEX
    35052
    RPT
    CHEMBL1660
    DB01201
    ZINC000169621228    		 5 C47 H64 N4 O12 InChI=1S/C47H64N4O12/c1-2
    4-13-12-14-25(2)46(59)49-
    37-32(23-48-51-20-18-50(1
    9-21-51)31-15-10-11-16-31
    )41(56)34-35(42(37)57)40(
    55)29(6)44-36(34)45(58)47
    (8,63-44)61-22-17-33(60-9
    )26(3)43(62-30(7)52)28(5)
    39(54)27(4)38(24)53/h12-1
    4,17,22-24,26-28,31,33,38
    -39,43,53-57H,10-11,15-16
    ,18-21H2,1-9H3,(H,49,59)/
    b13-12+,22-17+,25-14-,48-
    23+/t24-,26+,27+,28+,33-,
    38-,39+,43+,47-/m0/s1;
    WDZCUPBHRAEYDL-GZAUEHORSA-N    		 CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(
    =O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[C
    H](C)[CH](OC(C)=O)[CH]1C)C)c(C=NN5CCN(CC
    5)C6CCCC6)c(O)c4c3C2=O; Cc1c(c2c3c4c1OC(
    C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc
    (c2O)c(c3O)C=NN5CCN(CC5)C6CCCC6)C)C)O)C)
    O)C)OC(=O)C)C)OC)C)O; Cc1c(c2c3c4c1O[C@@
    ](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H](
    [C@@H]([C@@H]([C@H]([C@H](\C=C\C=C(/C(=O
    )Nc(c2O)c(c3O)\C=N\N5CCN(CC5)C6CCCC6)\C)
    C)O)C)O)C)OC(=O)C)C)OC)C)O; O=C5c6c3c(O)
    c(\C=N\N2CCN(C1CCCC1)CC2)c4c(O)c3c(O)c(c
    6OC5(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(
    O)C(C=CC=C(C(=O)N4)C)C)C)C)C; CO[C@H]1\C
    =C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C
    (=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](
    O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C
    =N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O    		 RIFAPENTINE;
    (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-23-METHOXY -2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE;
    3-(((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN
    35053
    RPU    		 1 C18 H19 N O6 InChI=1S/C18H19NO6/c1-11(
    7-13-3-2-6-23-13)18(22)19
    -14(9-17(20)21)12-4-5-15-
    16(8-12)25-10-24-15/h2-6,
    8,11,14H,7,9-10H2,1H3,(H,
    19,22)(H,20,21)/t11-,14-/
    m1/s1;
    UYBDWJKXHXPRQV-BXUZGUMPSA-N    		 C[C@H](Cc1ccco1)C(=O)N[C@H](CC(=O)O)c2cc
    c3c(c2)OCO3; C[CH](Cc1occc1)C(=O)N[CH](C
    C(O)=O)c2ccc3OCOc3c2; C[C@H](Cc1occc1)C(
    =O)N[C@H](CC(O)=O)c2ccc3OCOc3c2; CC(Cc1c
    cco1)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3; CC
    (Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1    		 (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid
    35054
    RPV    		 2 C21 H18 N4 O3 InChI=1S/C21H18N4O3/c26-1
    9(11-10-14-12-22-18-9-5-4
    -8-16(14)18)24-20-17(21(2
    7)28)13-23-25(20)15-6-2-1
    -3-7-15/h1-9,12-13,22H,10
    -11H2,(H,24,26)(H,27,28);
    QMJGNSVNJWLCNN-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4
    ccccc34; c1ccc(cc1)n2c(c(cn2)C(=O)O)NC(=
    O)CCc3c[nH]c4c3cccc4; c1cc(ccc1)n2ncc(C(
    O)=O)c2NC(CCc4c3c(cccc3)nc4)=O    		 5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
    35055
    RPW
    CHEMBL5175040
    ZINC000049029609    		 6 C15 H15 N5 O S2 InChI=1S/C15H15N5OS2/c1-9
    -4-3-5-12(17-9)19-15-18-1
    1(8-22-15)6-13(21)20-14-1
    6-7-10(2)23-14/h3-5,7-8H,
    6H2,1-2H3,(H,16,20,21)(H,
    17,18,19);
    QMRBCNQCRMTXBE-UHFFFAOYSA-N    		 Cc1sc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)nc1;
    Cc1cccc(n1)Nc2nc(cs2)CC(=O)Nc3ncc(s3)C    		 2-[2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl]-~{N}-(5-methyl-1,3-thiazol-2-yl)ethanamide
    35056
    RPX
    ZINC000263620712    		 0 C52 H77 N O13 InChI=1S/C52H77NO13/c1-11
    -64-43-29-39-22-20-37(8)5
    2(61,66-39)49(58)50(59)53
    -24-16-15-19-40(53)51(60)
    65-44(34(5)27-38-21-23-41
    (54)45(28-38)62-9)30-42(5
    5)33(4)26-36(7)47(57)48(6
    3-10)46(56)35(6)25-31(2)1
    7-13-12-14-18-32(43)3/h12
    -14,17-18,21,23,28,31,33-
    37,39-40,43-44,47-48,54,5
    7,61H,11,15-16,19-20,22,2
    4-27,29-30H2,1-10H3/b14-1
    2+,17-13+,32-18+/t31-,33-
    ,34-,35-,36+,37-,39+,40+,
    43+,44+,47-,48+,52-/m1/s1;
    LMDKAEWBVKHXMN-NPIHNTSJSA-N    		 CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O
    )OC(CC(=O)C(CC(C(C(C(=O)C(CC(C=CC=CC=C1C
    )C)C)OC)O)C)C)C(C)Cc4ccc(c(c4)OC)O)O)C;
    CCO[C@H]/1C[C@@H]2CC[C@H]([C@@](O2)(C(=O
    )C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@
    @H](CC([C@H]([C@H](C(=O)[C@@H](C[C@@H](\
    C=C\C=C\C=C1/C)C)C)OC)O)C)C)[C@H](C)Cc4c
    cc(c(c4)OC)O)O)C; CCO[C@H]\1C[C@@H]2CC[C
    @@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]
    3C(=O)O[C@@H](CC(=O)[C@H](C)C[C@H](C)[C@
    @H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C
    =C/C=C/C=C\1C)[C@H](C)Cc4ccc(O)c(OC)c4;
    O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(
    =O)C(=O)N3C(C(=O)OC(C(C)Cc1ccc(O)c(OC)c1
    )CC(=O)C(C)CC(C)C(O)C2OC)CCCC3)C(CC4)C)C
    ; CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)
    C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)
    C[CH](C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH]
    (C)C=CC=CC=C1C)[CH](C)Cc4ccc(O)c(OC)c4    		 C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG;
    RAPX
    35057
    RPZ    		 4 C24 H23 Cl N4 O2 InChI=1S/C24H23ClN4O2/c1-
    26-22(30)14-28-13-17-6-7-
    18(25)10-20(17)24(15-28)8
    -9-29(23(24)31)21-12-27-1
    1-16-4-2-3-5-19(16)21/h2-
    7,10-12H,8-9,13-15H2,1H3,
    (H,26,30)/t24-/m1/s1;
    KZHDXVVSRJEQJU-XMMPIXPASA-N    		 CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cnc
    c3ccccc32)C1; CNC(=O)CN1Cc2ccc(cc2C3(C1)
    CCN(C3=O)c4cncc5c4cccc5)Cl; CNC(=O)CN1Cc
    2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5
    )Cl; CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]3(CCN(C
    3=O)c4cncc5ccccc45)C1; CNC(=O)CN1Cc2ccc(
    Cl)cc2[C]3(CCN(C3=O)c4cncc5ccccc45)C1    		 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    35058
    RQ0    		 5 C58 H85 N O3 InChI=1S/C58H85NO3/c1-43(
    2)23-14-24-44(3)25-15-26-
    45(4)27-16-28-46(5)29-17-
    30-47(6)31-18-32-48(7)33-
    19-34-49(8)35-20-36-50(9)
    37-21-38-51(10)39-22-40-5
    2(11)41-42-54-53(12)56(60
    )55(59)58(62-13)57(54)61/
    h20-21,23,25,27,29,31,33,
    35-39,41H,14-19,22,24,26,
    28,30,32,34,40,42,59H2,1-
    13H3/b36-20+,38-21+,44-25
    +,45-27+,46-29+,47-31+,48
    -33+,49-35+,50-37+,51-39+
    ,52-41+;
    WXESXKLCRFKYIR-NBYUNPNPSA-N    		 CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CC/C
    =C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C
    )/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=
    C(\C)/CCC=C(C)C; CC1=C(C(=O)C(=C(C1=O)N)
    OC)CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=
    C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=
    C(C)C; COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C
    )C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C
    (C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C; COC
    1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C
    =C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\
    C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=
    O)C    		 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione
    35059
    RQ1    		 2 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c26-2
    2(27)19-15-24-25(17-9-2-1
    -3-10-17)21(19)28-13-7-6-
    8-16-14-23-20-12-5-4-11-1
    8(16)20/h1-5,9-12,14-15,2
    3H,6-8,13H2,(H,26,27);
    AETXYNJTNADCGV-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCCc3c[nH]c
    4c3cccc4; OC(=O)c1cnn(c2ccccc2)c1OCCCCc3
    c[nH]c4ccccc34; c1cccc(c1)n2c(c(C(O)=O)c
    n2)OCCCCc4c3ccccc3nc4    		 5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
    35060
    RQ2    		 2 C9 H16 N5 O13 P3 InChI=1S/C9H16N5O13P3/c10
    -9-12-7-6(8(16)13-9)11-3-
    14(7)4-24-5(1-15)2-25-29(
    20,21)27-30(22,23)26-28(1
    7,18)19/h3,5,15H,1-2,4H2,
    (H,20,21)(H,22,23)(H2,17,
    18,19)(H3,10,12,13,16)/t5
    -/m1/s1;
    OBABDJMYPMAQEP-RXMQYKEDSA-N    		 NC1=Nc2n(CO[CH](CO)CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)cnc2C(=O)N1; NC1=Nc2n(CO[
    C@H](CO)CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)cnc2C(=O)N1; c1nc2c(n1COC(CO)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N; c1nc
    2c(n1CO[C@H](CO)COP(=O)(O)OP(=O)(O)OP(=O
    )(O)O)N=C(NC2=O)N    		 Ganciclovir triphosphate;
    [[(2~{R})-2-[(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)methoxy]-3-oxidanyl-propoxy]-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    35061
    RQ3
    CHEMBL18901
    DB08486
    ZINC000001481819    		 12 C20 H23 N O4 InChI=1S/C20H23NO4/c1-13-
    9-14(2)11-16(10-13)21-18(
    22)12-15-5-7-17(8-6-15)25
    -20(3,4)19(23)24/h5-11H,1
    2H2,1-4H3,(H,21,22)(H,23,
    24);
    BNFRJXLZYUTIII-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C
    )(C)C; Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C
    )(C)C(=O)O)C; Cc1cc(C)cc(NC(=O)Cc2ccc(OC
    (C)(C)C(O)=O)cc2)c1    		 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
    35062
    RQ4
    CHEMBL1455726
    ZINC000004276654    		 1 C17 H11 F3 N2 O2 S InChI=1S/C17H11F3N2O2S/c1
    -9-11(7-12(16(23)24)14(21
    -9)17(18,19)20)15-22-13(8
    -25-15)10-5-3-2-4-6-10/h2
    -8H,1H3,(H,23,24);
    AXBBYZUKIKQBNR-UHFFFAOYSA-N    		 Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3
    ccccc3; Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O
    )=O)C(F)(F)F; Cc1c(cc(C(O)=O)c(n1)C(F)(F
    )F)c3scc(c2ccccc2)n3    		 6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
    35063
    RQ5    		 6 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-4-
    16(12-29)24-21-25-19(18-2
    0(26-21)27(13-23-18)14(2)
    3)22-11-15-5-7-17(8-6-15)
    30-10-9-28/h5-8,13-14,16,
    28-29H,4,9-12H2,1-3H3,(H2
    ,22,24,25,26)/t16-/m1/s1;
    AFLLXNOWMGJTAA-MRXNPFEDSA-N    		 CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C
    (C)C)c3n1; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2
    )C(C)C)NCc3ccc(cc3)OCCO; CC[C@H](CO)Nc1n
    c(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1; CCC
    (CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3
    )OCCO    		 2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35064
    RQ6    		 1 C22 H18 Cl F N4 O3 InChI=1S/C22H18ClFN4O3/c1
    -25-20(29)11-28-10-18(17-
    7-13(23)2-4-16(17)22(28)3
    1)21(30)27-19-9-26-8-12-6
    -14(24)3-5-15(12)19/h2-9,
    18H,10-11H2,1H3,(H,25,29)
    (H,27,30)/t18-/m1/s1;
    VVKKILAVDZOKCI-GOSISDBHSA-N    		 CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cn
    cc4c3ccc(c4)F; CNC(=O)CN1C[C@H](c2cc(ccc
    2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F; CNC(=O
    )CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc
    (Cl)ccc4C1=O; Fc1ccc2c(c1)cncc2NC(=O)C1C
    N(CC(=O)NC)C(=O)c2ccc(Cl)cc21; CNC(=O)CN
    1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)c
    cc4C1=O    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35065
    RQ7
    CHEMBL3910958    		 2 C32 H25 N7 O3 S InChI=1S/C32H25N7O3S/c40-
    30(37-32-35-26-6-1-2-7-27
    (26)43-32)24-5-3-4-21-12-
    15-38(19-25(21)24)28-9-8-
    23(29(36-28)31(41)42)22-1
    6-34-39(18-22)17-20-10-13
    -33-14-11-20/h1-11,13-14,
    16,18H,12,15,17,19H2,(H,4
    1,42)(H,35,37,40);
    WBCFKELVKOCTOB-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c
    5ccc(c(n5)C(=O)O)c6cnn(c6)Cc7ccncc7; OC(
    =O)c1nc(ccc1c2cnn(Cc3ccncc3)c2)N4CCc5ccc
    c(C(=O)Nc6sc7ccccc7n6)c5C4; N4(c1nc(c(cc
    1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)ccc
    c5C(=O)Nc6nc7c(s6)cccc7    		 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
    35066
    RQ8    		 1 C16 H14 Br F2 N3 O3 InChI=1S/C16H14BrF2N3O3/c
    1-16(18,19)11-4-10(6-21-7
    -11)14(23)22-13(15(24)25)
    3-9-2-12(17)8-20-5-9/h2,4
    -8,13H,3H2,1H3,(H,22,23)(
    H,24,25)/t13-/m0/s1;
    SWEUDKUVJIPKFX-ZDUSSCGKSA-N    		 Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)
    O)cnc1; CC(F)(F)c1cncc(c1)C(=O)N[C@@H](C
    c2cncc(Br)c2)C(O)=O; CC(c1cc(cnc1)C(=O)N
    [C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F; CC(c1c
    c(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F
    ; CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(B
    r)c2)C(O)=O    		 3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
    35067
    RQ9    		 6 C22 H27 Cl N8 O InChI=1S/C22H27ClN8O/c1-4
    -16(12-32)26-22-27-20(19-
    21(28-22)30(13-25-19)14(2
    )3)24-11-17-8-9-31(29-17)
    18-7-5-6-15(23)10-18/h5-1
    0,13-14,16,32H,4,11-12H2,
    1-3H3,(H2,24,26,27,28)/t1
    6-/m1/s1;
    XQOCHZAMFJBROM-MRXNPFEDSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(
    n3)c4cccc(c4)Cl; CC[CH](CO)Nc1nc(NCc2ccn
    (n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1; CC[C@
    H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4nc
    n(C(C)C)c4n1; CC[C@H](CO)Nc1nc(c2c(n1)n(
    cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl    		 (2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35068
    RQA
    ZINC000061947659    		 1 C9 H13 N3 O8 S InChI=1S/C9H13N3O8S/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    GSRRMZKNGWBOAT-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)O
    )O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@
    H]([C@H](O2)COS(=O)(=O)O)O)O; NC1=NC(=O)
    N(C=C1)[C@@H]2O[C@H](CO[S](O)(=O)=O)[C@@
    H](O)[C@H]2O; NC1=NC(=O)N(C=C1)[CH]2O[CH
    ](CO[S](O)(=O)=O)[CH](O)[CH]2O; C1(N=C(N
    )C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O    		 5'-O-sulfocytidine
    35069
    RQB    		 2 C17 H19 N3 O2 InChI=1S/C17H19N3O2/c1-19
    -10-11(12-5-2-3-6-14(12)1
    9)9-13-17(22)20-8-4-7-15(
    20)16(21)18-13/h2-3,5-6,1
    0,13,15H,4,7-9H2,1H3,(H,1
    8,21)/t13-,15-/m0/s1;
    MAIUHPJZIUPKLB-ZFWWWQNUSA-N    		 Cn1cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)c4ccccc
    14; Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
    ; Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c
    4ccccc14; Cn1cc(c2c1cccc2)CC3C(=O)N4CCCC
    4C(=O)N3; Cn1cc(c2c1cccc2)C[C@H]3C(=O)N4
    CCC[C@H]4C(=O)N3    		 (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    35070
    RQC    		 1 C14 H17 N5 O4 InChI=1S/C14H17N5O4/c1-18
    -12-9(6-15-18)13(21)17-10
    (16-12)2-3-11(20)19-5-4-8
    (7-19)14(22)23/h6,8H,2-5,
    7H2,1H3,(H,22,23)(H,16,17
    ,21)/t8-/m1/s1;
    DQMGMSFESKLRGX-MRVPVSSYSA-N    		 Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CC[C@H](
    C3)C(=O)O; Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N
    3CC[C@H](C3)C(O)=O; Cn1c2c(cn1)C(=O)NC(=
    N2)CCC(=O)N3CCC(C3)C(=O)O; Cn1ncc2C(=O)N
    C(=Nc12)CCC(=O)N3CC[CH](C3)C(O)=O; O=C(O
    )C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1    		 (3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
    35071
    RQD
    ZINC000031969754    		 4 C10 H12 F N O2 InChI=1S/C10H12FNO2/c1-14
    -10(13)9(12)6-7-2-4-8(11)
    5-3-7/h2-5,9H,6,12H2,1H3/
    t9-/m0/s1;
    NCSHKOSBEYDZFY-VIFPVBQESA-N    		 COC(=O)[CH](N)Cc1ccc(F)cc1; COC(=O)[C@@H
    ](N)Cc1ccc(F)cc1; COC(=O)[C@H](Cc1ccc(cc
    1)F)N; c1(ccc(F)cc1)CC(N)C(OC)=O; COC(=O
    )C(Cc1ccc(cc1)F)N    		 methyl 4-fluoro-L-phenylalaninate
    35072
    RQE    		 6 C21 H22 N10 O InChI=1S/C21H22N10O/c1-29
    -12-14(10-24-29)31-13-23-
    18-19(22-11-17-25-15-4-2-
    3-5-16(15)26-17)27-21(28-
    20(18)31)30-6-8-32-9-7-30
    /h2-5,10,12-13H,6-9,11H2,
    1H3,(H,25,26)(H,22,27,28);
    JFGZKHLBVCENSW-UHFFFAOYSA-N    		 Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(
    nc23)N6CCOCC6; Cn1cc(cn1)n2cnc3c2nc(nc3N
    Cc4[nH]c5ccccc5n4)N6CCOCC6    		 ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
    35073
    RQF    		 1 C24 H22 Cl F N4 O3 InChI=1S/C24H22ClFN4O3/c1
    -2-7-28-22(31)13-30-12-20
    (19-9-15(25)3-5-18(19)24(
    30)33)23(32)29-21-11-27-1
    0-14-8-16(26)4-6-17(14)21
    /h3-6,8-11,20H,2,7,12-13H
    2,1H3,(H,28,31)(H,29,32)/
    t20-/m1/s1;
    GHTWIRSPUGHMTO-HXUWFJFHSA-N    		 CCCNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc2
    3)c4cc(Cl)ccc4C1=O; CCCNC(=O)CN1C[C@H](c
    2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F;
    CCCNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc
    3cncc4c3ccc(c4)F; Fc1ccc2c(c1)cncc2NC(=O
    )C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21; CCC
    NC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23
    )c4cc(Cl)ccc4C1=O    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35074
    RQG
    ZINC000008028739    		 1 C11 H10 O3 InChI=1S/C11H10O3/c1-7-2-
    3-10-9(4-7)8(6-14-10)5-11
    (12)13/h2-4,6H,5H2,1H3,(H
    ,12,13);
    DUMCTHVOZLFMDK-UHFFFAOYSA-N    		 Cc1ccc2occ(CC(O)=O)c2c1; Cc1ccc2c(c1)c(c
    o2)CC(=O)O; C(Cc2c1cc(C)ccc1oc2)(O)=O    		 (5-methyl-1-benzofuran-3-yl)acetic acid
    35075
    RQH
    ZINC000000000164    		 1 C15 H17 Cl N2 O2 InChI=1S/C15H17ClN2O2/c1-
    15(2,3)13(19)14(18-9-8-17
    -10-18)20-12-6-4-11(16)5-
    7-12/h4-10,14H,1-3H3/t14-
    /m0/s1;
    OWEGWHBOCFMBLP-AWEZNQCLSA-N    		 CC(C)(C)C(=O)C(n1ccnc1)Oc2ccc(cc2)Cl; CC
    (C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n2ccnc2;
    CC(C)(C)C(=O)[CH](Oc1ccc(Cl)cc1)n2ccnc2;
    CC(C)(C)C(=O)[C@@H](n1ccnc1)Oc2ccc(cc2)
    Cl    		 (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;
    Climbazole
    35076
    RQI    		 1 C14 H11 F N4 O3 S InChI=1S/C14H11FN4O3S/c15
    -8-4-10-9(17-6-18-10)3-7(
    8)13(20)16-2-1-12-19-11(5
    -23-12)14(21)22/h3-6H,1-2
    H2,(H,16,20)(H,17,18)(H,2
    1,22);
    MWIHDBPJGZGAQB-UHFFFAOYSA-N    		 OC(=O)c1csc(CCNC(=O)c2cc3nc[nH]c3cc2F)n1
    ; Fc1cc2[NH]cnc2cc1C(=O)NCCc1nc(cs1)C(=O
    )O; c1c(c(cc2c1nc[nH]2)F)C(=O)NCCc3nc(cs
    3)C(=O)O    		 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
    35077
    RQJ    		 1 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-4-1
    -2-6(8(12)13)10-5-3-7(10)
    11/h6H,1-5,9H2,(H,12,13)/
    t6-/m0/s1;
    WVWZICZAWWGULB-LURJTMIESA-N    		 C1CN(C1=O)[C@@H](CCCN)C(=O)O; N1(C(C(=O)
    O)CCCN)C(=O)CC1; NCCC[C@H](N1CCC1=O)C(O)
    =O; C1CN(C1=O)C(CCCN)C(=O)O; NCCC[CH](N1
    CCC1=O)C(O)=O    		 deoxyproclavaminic acid;
    (2S)-5-amino-2-(2-oxoazetidin-1-yl)pentanoic acid
    35078
    RQK    		 2 C20 H29 N5 O9 InChI=1S/C20H29N5O9/c1-8-
    6-12-20(32)34-11(4)18(30)
    23(5)13(14(26)15(21)27)19
    (31)25(33)10(3)16(28)22-9
    (2)17(29)24(12)7-8/h8,10-
    14,26,33H,2,6-7H2,1,3-5H3
    ,(H2,21,27)(H,22,28)/t8-,
    10-,11-,12-,13-,14+/m0/s1;
    OPGOHWRVFNUNKK-GBIYJBALSA-N    		 C[C@H]1C[C@H]2C(=O)O[C@H](C(=O)N([C@H](C
    (=O)N([C@H](C(=O)NC(=C)C(=O)N2C1)C)O)[C@
    H](C(=O)N)O)C)C; C[C@H]1C[C@@H]2N(C1)C(=
    O)C(=C)NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@
    H](O)C(N)=O)N(C)C(=O)[C@H](C)OC2=O; CC1C
    C2C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(=C)C
    (=O)N2C1)C)O)C(C(=O)N)O)C)C; C[CH]1C[CH]
    2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[C
    H]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O    		 (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide
    35079
    RQL    		 12 C21 H22 Cl2 N10 O InChI=1S/C21H22Cl2N10O/c1
    -3-11(9-34)27-21-30-19(18
    -20(31-21)33(10-25-18)12-
    6-26-32(2)8-12)24-7-17-28
    -15-4-13(22)14(23)5-16(15
    )29-17/h4-6,8,10-11,34H,3
    ,7,9H2,1-2H3,(H,28,29)(H2
    ,24,27,30,31)/t11-/m1/s1;
    QUGBKWYKYATQSZ-LLVKDONJSA-N    		 CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc
    3n2)c4ncn(c5cnn(C)c5)c4n1; CC[C@H](CO)Nc
    1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc
    (c(cc5n4)Cl)Cl; CC[CH](CO)Nc1nc(NCc2[nH]
    c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
    ; CCC(CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)N
    Cc4[nH]c5cc(c(cc5n4)Cl)Cl    		 (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol
    35080
    RQM    		 7 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1; [S]1([Fe]2[
    S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]    		 Fe(3)-Ni(1)-S(4) cluster
    35081
    RQN
    CHEMBL2178284
    ZINC000043207055    		 1 C15 H13 F2 N O3 InChI=1S/C15H13F2NO3/c1-2
    -8-6-12(19)14(7-10(8)16)2
    1-13-4-3-9(15(18)20)5-11(
    13)17/h3-7,19H,2H2,1H3,(H
    2,18,20);
    QUHARGDBJJUOEB-UHFFFAOYSA-N    		 CCc1cc(c(cc1F)Oc2ccc(cc2F)C(=O)N)O; CCc1
    cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F    		 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide
    35082
    RQO    		 1 C20 H18 Cl N3 O2 InChI=1S/C20H18ClN3O2/c1-
    24(2)20(26)14-6-7-15-11-2
    2-12-18(17(15)10-14)23-19
    (25)9-13-4-3-5-16(21)8-13
    /h3-8,10-12H,9H2,1-2H3,(H
    ,23,25);
    CAOMTBMUDFASIS-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(
    c3)Cl; CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3ccc
    c(Cl)c3)c2c1    		 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide
    35083
    RQP    		 1 C15 H19 F N2 O4 InChI=1S/C15H19FN2O4/c1-2
    2-9-7-18-13(20)15(6-8-19,
    17-14(18)21)10-11-2-4-12(
    16)5-3-11/h2-5,19H,6-10H2
    ,1H3,(H,17,21)/t15-/m0/s1;
    LEFBUGONDDVZFX-HNNXBMFYSA-N    		 COCCN1C(=O)N[C](CCO)(Cc2ccc(F)cc2)C1=O;
    COCCN1C(=O)[C@](NC1=O)(CCO)Cc2ccc(cc2)F;
    COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=
    O; COCCN1C(=O)C(NC1=O)(CCO)Cc2ccc(cc2)F;
    C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)C
    O    		 (5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
    35084
    RQQ
    CHEMBL1456597
    ZINC000000414746    		 1 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-22
    -14-5-2-12(3-6-14)11-20-1
    7(21)13-4-7-15-16(10-13)1
    9-9-8-18-15/h2-10H,11H2,1
    H3,(H,20,21);
    CQHKQYSHFWCLKE-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1; COc1c
    cc(cc1)CNC(=O)c2ccc3c(c2)nccn3; O=C(c1cc
    2nccnc2cc1)NCc3ccc(OC)cc3    		 N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
    35085
    RQR    		 1 C13 H11 N3 O3 S InChI=1S/C13H11N3O3S/c17-
    11(16-8-2-1-7(5-8)13(18)1
    9)10-9-3-4-20-12(9)15-6-1
    4-10/h1-4,6-8H,5H2,(H,16,
    17)(H,18,19)/t7-,8+/m1/s1;
    QXCOOMUNLBGYCR-SFYZADRCSA-N    		 OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)
    C=C1; O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc1
    2; c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O
    ; c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=
    C3)C(=O)O; OC(=O)[CH]1C[CH](NC(=O)c2ncnc
    3sccc23)C=C1    		 (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
    35086
    RQS
    CHEMBL4789778    		 1 C20 H16 N4 O InChI=1S/C20H16N4O/c25-20
    (16-4-2-1-3-5-16)22-12-14
    -6-8-15(9-7-14)18-17-10-1
    1-21-19(17)24-13-23-18/h1
    -11,13H,12H2,(H,22,25)(H,
    21,23,24);
    ZUWTWEPWXCWEFD-UHFFFAOYSA-N    		 n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
    ; c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c
    4ncn3; O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)
    c4ccccc4    		 N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
    35087
    RQT    		 4 C16 H15 N3 O InChI=1S/C16H15N3O/c1-2-1
    5(20)19-12-6-3-5-11(9-12)
    14-10-18-16-13(14)7-4-8-1
    7-16/h3-10H,2H2,1H3,(H,17
    ,18)(H,19,20);
    CXHYISUBNJBKTE-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23; CCC(
    =O)Nc1cccc(c1)c2c[nH]c3c2cccn3    		 ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
    35088
    RQU    		 6 C31 H34 N8 O2 InChI=1S/C31H34N8O2/c1-21
    (2)39-20-36-28-29(34-18-2
    2-11-13-23(14-12-22)25-9-
    6-7-16-32-25)37-31(38-30(
    28)39)35-19-27(40)33-17-1
    5-24-8-4-5-10-26(24)41-3/
    h4-14,16,20-21H,15,17-19H
    2,1-3H3,(H,33,40)(H2,34,3
    5,37,38);
    FAZBCDJEMSESAO-UHFFFAOYSA-N    		 CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)
    NCC(=O)NCCc5ccccc5OC; COc1ccccc1CCNC(=O)
    CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)
    c5n2    		 ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide
    35089
    RQV    		 0 C23 H22 N4 O2 InChI=1S/C23H22N4O2/c1-16
    (28)25-20-5-3-18(4-6-20)2
    2-13-19(15-27-8-10-29-11-
    9-27)21-7-2-17(14-24)12-2
    3(21)26-22/h2-7,12-13H,8-
    11,15H2,1H3,(H,25,28);
    VDYYVNHJRNDKDO-UHFFFAOYSA-N    		 c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC
    (=O)C)cc4; CC(=O)Nc1ccc(cc1)c2cc(CN3CCOC
    C3)c4ccc(cc4n2)C#N; CC(=O)Nc1ccc(cc1)c2c
    c(c3ccc(cc3n2)C#N)CN4CCOCC4    		 N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
    35090
    RQW    		 1 C23 H26 N4 O4 S2 InChI=1S/C23H26N4O4S2/c1-
    31-14-16-12-26(13-17-5-2-
    3-10-24-17)23(28)21-7-4-6
    -20(16)27(21)33(29,30)18-
    8-9-19-22(11-18)32-15-25-
    19/h2-3,5,8-11,15-16,20-2
    1H,4,6-7,12-14H2,1H3/t16-
    ,20-,21+/m1/s1;
    CVICEWHMKVUYQU-HBGVWJBISA-N    		 COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N
    3[S](=O)(=O)c4ccc5ncsc5c4; COC[C@H]1CN(C
    c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(
    =O)c4ccc5ncsc5c4; COCC1CN(C(=O)C2CCCC1N2
    S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5; COC[
    C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)
    c3ccc4c(c3)scn4)Cc5ccccn5    		 (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
    (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    35091
    RQX
    ZINC000103555753    		 5 C15 H21 N O3 InChI=1S/C15H21NO3/c1-5-6
    -9(2)7-8-11-10(3)13(17)12
    (16)15(19-4)14(11)18/h7H,
    5-6,8,16H2,1-4H3/b9-7+;
    FKFYBWHBXHCWCD-VQHVLOKHSA-N    		 CCCC(=CCC1=C(C(=O)C(=C(C1=O)OC)N)C)C; CC
    C/C(=C/CC1=C(C(=O)C(=C(C1=O)OC)N)C)/C; C
    CCC(/C)=C/CC1=C(C)C(=O)C(=C(OC)C1=O)N; C
    CCC(C)=CCC1=C(C)C(=O)C(=C(OC)C1=O)N; O=C
    1C(=C(C(=O)C(=C1OC)N)C)C\C=C(/C)CCC    		 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
    35092
    RQY
    CHEMBL5201891    		 4 C23 H29 N3 InChI=1S/C23H29N3/c1-14(2
    )22-20-13-18(17-7-9-24-10
    -8-17)5-6-21(20)26-23(22)
    19-11-15(3)25-16(4)12-19/
    h5-6,11-14,17,24,26H,7-10
    H2,1-4H3;
    XSXCQWXAFRASGU-UHFFFAOYSA-N    		 C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4
    )C(C)C; Cc1cc(cc(n1)C)c2c(c3cc(ccc3[nH]2
    )C4CCNCC4)C(C)C; CC(C)c1c([nH]c2ccc(cc12
    )C3CCNCC3)c4cc(C)nc(C)c4    		 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
    35093
    RQZ    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-2-
    15(22)21-12-5-3-4-10(6-12
    )14-9-20-17-13(14)7-11(8-
    19-17)16(18)23/h3-9H,2H2,
    1H3,(H2,18,23)(H,19,20)(H
    ,21,22);
    GDAPVGRIYBMGOP-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)
    =O; CCC(=O)Nc1cccc(c1)c2c[nH]c3c2cc(cn3)
    C(=O)N    		 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
    35094
    RR0    		 2 C20 H14 Cl F N2 O2 InChI=1S/C20H14ClFN2O2/c2
    1-12-1-4-18-16(6-12)20(7-
    14(8-20)26-18)19(25)24-17
    -10-23-9-11-5-13(22)2-3-1
    5(11)17/h1-6,9-10,14H,7-8
    H2,(H,24,25)/t14-,20-;
    HANIMTZEYQYKPD-OYOVHJISSA-N    		 Fc1ccc2c(NC(=O)C34CC(C3)Oc5ccc(Cl)cc45)c
    ncc2c1; c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)
    Oc5c4cc(cc5)Cl; Fc1ccc2c(c1)cncc2NC(=O)C
    12CC(C1)Oc1ccc(Cl)cc12    		 (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide
    35095
    RR1
    DB03474
    ZINC000014880776    		 1 C19 H16 N8 O10 S3 InChI=1S/C19H16N8O10S3/c2
    0-17-23-18(21)25-19(24-17
    )22-11-7-9(38(29,30)31)5-
    8-6-13(40(35,36)37)15(16(
    28)14(8)11)27-26-10-3-1-2
    -4-12(10)39(32,33)34/h1-7
    ,28H,(H,29,30,31)(H,32,33
    ,34)(H,35,36,37)(H5,20,21
    ,22,23,24,25)/b27-26+;
    LOCFSBZWHQIILX-CYYJNZCTSA-N    		 c1ccc(c(c1)/N=N/c2c(cc3cc(cc(c3c2O)Nc4nc
    (nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=
    O)O; O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc
    (cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3
    )N)N; c1ccc(c(c1)N=Nc2c(cc3cc(cc(c3c2O)N
    c4nc(nc(n4)N)N)S(=O)(=O)O)S(=O)(=O)O)S(=
    O)(=O)O; Nc1nc(N)nc(Nc2cc(cc3cc(c(N=Nc4c
    cccc4[S](O)(=O)=O)c(O)c23)[S](O)(=O)=O)[
    S](O)(=O)=O)n1    		 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID;
    REACTIVE RED 1 DYE
    35096
    RR2    		 0 C84 H50 N16 Ru2 InChI=1S/C36H18N8.4C12H8N
    2.2Ru/c1-5-21-29(37-13-1)
    31-23(7-3-15-39-31)35-33(
    21)41-25-11-9-19(17-27(25
    )43-35)20-10-12-26-28(18-
    20)44-36-24-8-4-16-40-32(
    24)30-22(34(36)42-26)6-2-
    14-38-30;4*1-3-9-5-6-10-4
    -2-8-14-12(10)11(9)13-7-1
    ;;/h1-18H;4*1-8H;;;
    BGOYAVNVNFHEQU-UHFFFAOYSA-N    		 [Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7c
    ccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12
    n|3cccc%12c%13nc%14cc(ccc%14nc%11%13)c%1
    5ccc%16nc%17c%18cccn%19|[Ru]|%20|%21(|n%
    22cccc%23ccc%24cccn|%20c%24c%22%23)(|n%2
    5cccc%26ccc%27cccn|%21c%27c%25%26)|n%28c
    ccc(c%28c%18%19)c%17nc%16c%15; c1cc2c(cc
    1c3ccc4c(c3)nc5c(n4)C6=CC=C[N]7=C6C8=[N]
    ([Ru]791([N]3=CC=Cc4c3c3c(cc4)C=CC=[N]93
    )[N]3=CC=Cc4c3c3c(cc4)C=CC=[N]13)C=CC=C5
    8)nc1c(n2)C2=CC=C[N]3=C2C2=[N]([Ru]334([
    N]5=CC=Cc6c5c5c(cc6)C=CC=[N]35)[N]3=CC=C
    c5c3c3c(cc5)C=CC=[N]43)C=CC=C12; n2c%14c
    c(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117
    (n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8cc
    c9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17
    c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%
    24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21cc
    c%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%
    26)n%28ccc%27    		 (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium
    35097
    RR3    		 2 C15 H14 N6 O2 S InChI=1S/C15H14N6O2S/c1-2
    1-14-13(8-19-21)17-10-18-
    15(14)20-24(22,23)9-12-4-
    2-11(3-5-12)6-7-16/h2-5,8
    ,10H,6,9H2,1H3,(H,17,18,2
    0);
    MNVMBEGUZDUKJW-UHFFFAOYSA-N    		 N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c1
    2; Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)
    CC#N; Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#
    N)cc3)c12    		 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
    35098
    RR5    		 3 C19 H24 Cl2 N2 O5 S InChI=1S/C19H24Cl2N2O5S/c
    1-3-12-10-22(11(2)19(25)2
    6)18(24)17-6-4-5-16(12)23
    (17)29(27,28)15-8-13(20)7
    -14(21)9-15/h7-9,11-12,16
    -17H,3-6,10H2,1-2H3,(H,25
    ,26)/t11-,12-,16+,17-/m0/
    s1;
    NNQRIRRUEIVSQY-NQERCMRGSA-N    		 CC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(
    =O)c3cc(cc(c3)Cl)Cl)[C@@H](C)C(=O)O; CCC
    1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl
    )Cl)C(C)C(=O)O; CC[C@H]1CN([C@@H](C)C(O)
    =O)C(=O)[C@@H]2CCC[C@H]1N2[S](=O)(=O)c3c
    c(Cl)cc(Cl)c3; CC[CH]1CN([CH](C)C(O)=O)C
    (=O)[CH]2CCC[CH]1N2[S](=O)(=O)c3cc(Cl)cc
    (Cl)c3    		 (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid;
    (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid
    35099
    RR6
    DB03853    		 1 C35 H25 N9 O22 S6 InChI=1S/C35H25N9O22S6/c4
    5-24-7-1-14(67(49,50)51)9
    -22(24)41-43-28-26(69(55,
    56)57)11-18-16(30(28)47)3
    -5-20(32(18)71(61,62)63)3
    8-34-36-13-37-35(40-34)39
    -21-6-4-17-19(33(21)72(64
    ,65)66)12-27(70(58,59)60)
    29(31(17)48)44-42-23-10-1
    5(68(52,53)54)2-8-25(23)4
    6/h1-13,45-48H,(H,49,50,5
    1)(H,52,53,54)(H,55,56,57
    )(H,58,59,60)(H,61,62,63)
    (H,64,65,66)(H2,36,37,38,
    39,40)/b43-41+,44-42+;
    PJONDRDKCIFXDA-CHQNLTHESA-N    		 O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S
    (=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c
    (cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(
    c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7; c1cc(c
    (cc1S(=O)(=O)O)N=Nc2c(cc3c(c2O)ccc(c3S(=
    O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O
    )cc(c(c6O)/N=N/c7cc(ccc7O)S(=O)(=O)O)S(=
    O)(=O)O)S(=O)(=O)O)O; c1cc(c(cc1S(=O)(=O
    )O)N=Nc2c(cc3c(c2O)ccc(c3S(=O)(=O)O)Nc4n
    cnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=
    Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(
    =O)O)O; Oc1ccc(cc1N=Nc2c(O)c3ccc(Nc4ncnc
    (Nc5ccc6c(O)c(N=Nc7cc(ccc7O)[S](O)(=O)=O
    )c(cc6c5[S](O)(=O)=O)[S](O)(=O)=O)n4)c(c
    3cc2[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)
    =O    		 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID;
    AZO-DYE RR6 HAPTEN
    35100
    RR7
    CHEMBL2208394
    ZINC000003860329    		 3 C6 H12 O5 InChI=1S/C6H12O5/c7-2-4-6
    (10)3(8)1-5(9)11-4/h3-10H
    ,1-2H2/t3-,4-,5-,6+/m1/s1;
    PMMURAAUARKVCB-KAZBKCHUSA-N    		 C1C(C(C(OC1O)CO)O)O; OC[C@H]1O[C@@H](O)C
    [C@@H](O)[C@@H]1O; OC[CH]1O[CH](O)C[CH](
    O)[CH]1O; C1[C@H]([C@@H]([C@H](O[C@H]1O)
    CO)O)O; C1(CC(O)C(C(CO)O1)O)O    		 2-deoxy-beta-D-arabino-hexopyranose;
    2-deoxy-alpha-D-glucopyranose
    35101
    RR8
    CHEMBL1221534
    ZINC000014210918    		 1 C24 H22 Cl F N4 O5 S InChI=1S/C24H22ClFN4O5S/c
    1-36(34,35)29-13-18(23(32
    )27-16-7-5-15(25)6-8-16)1
    9(14-29)24(33)28-21-10-9-
    17(12-20(21)26)30-11-3-2-
    4-22(30)31/h2-12,18-19H,1
    3-14H2,1H3,(H,27,32)(H,28
    ,33)/t18-,19-/m0/s1;
    CUZHVTKMXOGVKA-OALUTQOASA-N    		 C[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(
    cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4; C[
    S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc
    (cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4; O
    =C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3
    ccc(Cl)cc3)CN(S(=O)(=O)C)C4; CS(=O)(=O)N
    1CC(C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C
    (=O)Nc4ccc(cc4)Cl; CS(=O)(=O)[N@]1C[C@@H
    ]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O
    )C(=O)Nc4ccc(cc4)Cl    		 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    35102
    RR9    		 6 C23 H28 N8 O2 InChI=1S/C23H28N8O2/c1-4-
    15(12-32)28-23-29-20(19-2
    1(30-23)31(13-26-19)14(2)
    3)25-11-16-8-9-17(22(33)2
    7-16)18-7-5-6-10-24-18/h5
    -10,13-15,32H,4,11-12H2,1
    -3H3,(H,27,33)(H2,25,28,2
    9,30)/t15-/m1/s1;
    ZZMGLCCXIBNSGN-OAHLLOKOSA-N    		 CC[C@H](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccc
    cn3)c4ncn(C(C)C)c4n1; CC[C@H](CO)Nc1nc(c
    2c(n1)n(cn2)C(C)C)NCC3=CC=C(C(=O)N3)c4cc
    ccn4; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC
    C3=CC=C(C(=O)N3)c4ccccn4; CC[CH](CO)Nc1n
    c(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C
    )c4n1    		 6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one
    35103
    RRA
    CHEMBL3263480
    ZINC000032098729    		 0 C3 H5 N InChI=1S/C3H5N/c1-2-3-4/h
    1H,3-4H2;
    JKANAVGODYYCQF-UHFFFAOYSA-N    		 NCC#C; C#CCN prop-2-yn-1-amine
    35104
    RRB    		 2 C22 H27 N5 O9 S InChI=1S/C22H27N5O9S/c23-
    14-6-12(8-28)7-16-18(14)2
    7(10-25-16)22-20(31)19(30
    )17(36-22)9-35-37(33,34)2
    6-21(32)15(24)5-11-1-3-13
    (29)4-2-11/h1-4,6-7,10,15
    ,17,19-20,22,28-31H,5,8-9
    ,23-24H2,(H,26,32)/t15-,1
    7+,19+,20+,22+/m0/s1;
    BKJCUHPLMCZZDC-JZACSSPNSA-N    		 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]
    2[C@H]([C@H]([C@@H](O2)n3cnc4c3c(cc(c4)C
    O)N)O)O)N)O; N[CH](Cc1ccc(O)cc1)C(=O)N[S
    ](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cn
    c4cc(CO)cc(N)c34; N[C@@H](Cc1ccc(O)cc1)C
    (=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[
    C@@H]2O)n3cnc4cc(CO)cc(N)c34; c1cc(ccc1C
    C(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3c(
    cc(c4)CO)N)O)O)N)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    35105
    RRC
    CHEMBL14762
    DB06195
    ZINC000001649340    		 9 C19 H26 N6 O InChI=1S/C19H26N6O/c1-4-1
    5(11-26)22-19-23-17(20-10
    -14-8-6-5-7-9-14)16-18(24
    -19)25(12-21-16)13(2)3/h5
    -9,12-13,15,26H,4,10-11H2
    ,1-3H3,(H2,20,22,23,24)/t
    15-/m1/s1;
    BTIHMVBBUGXLCJ-OAHLLOKOSA-N    		 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)
    c3n1; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NC
    c3ccccc3; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)
    C(C)C)NCc3ccccc3; CC[CH](CO)Nc1nc(NCc2cc
    ccc2)c3ncn(C(C)C)c3n1; n1c(c2ncn(c2nc1NC
    (CC)CO)C(C)C)NCc3ccccc3    		 R-ROSCOVITINE
    35106
    RRD    		 1 C24 H21 Cl N4 O4 InChI=1S/C24H21ClN4O4/c25
    -15-5-6-18-19(7-15)20(10-
    29(24(18)32)11-22(30)27-1
    6-12-33-13-16)23(31)28-21
    -9-26-8-14-3-1-2-4-17(14)
    21/h1-9,16,20H,10-13H2,(H
    ,27,30)(H,28,31)/t20-/m1/
    s1;
    BLCZQPHMPCEAIL-HXUWFJFHSA-N    		 O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)c
    cc2C1=O)NC1COC1; c1ccc2c(c1)cncc2NC(=O)[
    C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC
    5; Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccc
    cc34)c2c1)CC(=O)NC5COC5; Clc1ccc2C(=O)N(
    C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)
    NC5COC5; c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O
    )c4c3cc(cc4)Cl)CC(=O)NC5COC5    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35107
    RRE    		 3 C3 O6 Re InChI=1S/3CHO.3H2O.Re/c3*
    1-2;;;;/h3*1H;3*1H2;/q;;;
    ;;;+4/p-3;
    LTJPXUNQIJYHLE-UHFFFAOYSA-K    		 O.O.O.[Re+].C=O.C=O.C=O; [C](=O)[Re+]([C
    ]=O)([C]=O)([O])([O])[O]    		 fac-tricarbonyl-triaqua rhenium(I)
    35108
    RRF    		 1 C18 H15 N3 O4 InChI=1S/C18H15N3O4/c22-1
    5-3-1-2-10-11(15)7-12(18(
    24)25)16(10)21-17(23)9-4-
    5-13-14(6-9)20-8-19-13/h1
    -6,8,12,16,22H,7H2,(H,19,
    20)(H,21,23)(H,24,25)/t12
    -,16+/m1/s1;
    KTTMBKKRQWCTBJ-WBMJQRKESA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc[n
    H]4)C(=O)O; OC(=O)[C@@H]1Cc2c(O)cccc2[C@
    @H]1NC(=O)c3ccc4[nH]cnc4c3; O=C(O)C1Cc2c
    (cccc2O)C1NC(=O)c1cc2nc[NH]c2cc1; OC(=O)
    [CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]cn
    c4c3; c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c
    3ccc4c(c3)nc[nH]4)C(=O)O    		 (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    35109
    RRG
    CHEMBL2312702
    ZINC000095597918    		 2 C24 H24 O3 InChI=1S/C24H24O3/c1-17(2
    )21-10-6-7-11-22(21)19-12
    -14-20(15-13-19)27-23(24(
    25)26)16-18-8-4-3-5-9-18/
    h3-15,17,23H,16H2,1-2H3,(
    H,25,26)/t23-/m0/s1;
    LGZFNUULAZCXCA-QHCPKHFHSA-N    		 CC(C)c1ccccc1c2ccc(O[CH](Cc3ccccc3)C(O)=
    O)cc2; CC(C)c1ccccc1c2ccc(cc2)O[C@@H](Cc
    3ccccc3)C(=O)O; CC(C)c1ccccc1c2ccc(O[C@@
    H](Cc3ccccc3)C(O)=O)cc2; O=C(O)C(Oc1ccc(
    cc1)c2ccccc2C(C)C)Cc3ccccc3; CC(C)c1cccc
    c1c2ccc(cc2)OC(Cc3ccccc3)C(=O)O    		 (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
    35110
    RRH
    CHEMBL2312703
    ZINC000095597509    		 1 C24 H24 O3 InChI=1S/C24H24O3/c1-17(2
    )21-10-6-7-11-22(21)19-12
    -14-20(15-13-19)27-23(24(
    25)26)16-18-8-4-3-5-9-18/
    h3-15,17,23H,16H2,1-2H3,(
    H,25,26)/t23-/m1/s1;
    LGZFNUULAZCXCA-HSZRJFAPSA-N    		 CC(C)c1ccccc1c2ccc(O[CH](Cc3ccccc3)C(O)=
    O)cc2; CC(C)c1ccccc1c2ccc(cc2)O[C@H](Cc3
    ccccc3)C(=O)O; CC(C)c1ccccc1c2ccc(O[C@H]
    (Cc3ccccc3)C(O)=O)cc2; O=C(O)C(Oc1ccc(cc
    1)c2ccccc2C(C)C)Cc3ccccc3; CC(C)c1ccccc1
    c2ccc(cc2)OC(Cc3ccccc3)C(=O)O    		 (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
    35111
    RRI
    CHEMBL3274978
    ZINC000000149578    		 1 C10 H11 N O InChI=1S/C10H11NO/c1-8(12
    )11-7-6-9-4-2-3-5-10(9)11
    /h2-5H,6-7H2,1H3;
    RNTCWULFNYNFGI-UHFFFAOYSA-N    		 CC(=O)N1CCc2ccccc12; CC(=O)N1CCc2c1cccc2 1-indol-1-ylethanone
    35112
    RRJ    		 4 C6 H11 Cl O5 InChI=1S/C6H11ClO5/c7-3-2
    (1-8)12-6(11)5(10)4(3)9/h
    2-6,8-11H,1H2/t2-,3+,4+,5
    -,6+/m1/s1;
    UDOJFSFHKNQOHC-PHYPRBDBSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)
    O)O)Cl)O; OC[C@H]1O[C@H](O)[C@H](O)[C@@H
    ](O)[C@H]1Cl; OC[CH]1O[CH](O)[CH](O)[CH]
    (O)[CH]1Cl; C(C1C(C(C(C(O1)O)O)O)Cl)O; O
    C1C(C(C(C(O1)CO)Cl)O)O    		 4-chloro-4-deoxy-alpha-D-galactopyranose
    35113
    RRK
    CHEMBL381340
    ZINC000091684259    		 0 C14 H16 N2 InChI=1S/C14H16N2/c15-13(
    11-7-3-1-4-8-11)14(16)12-
    9-5-2-6-10-12/h1-10,13-14
    H,15-16H2/t13-,14-/m1/s1;
    PONXTPCRRASWKW-ZIAGYGMSSA-N    		 c1ccc(cc1)[C@H]([C@@H](c2ccccc2)N)N; N[C
    @@H]([C@H](N)c1ccccc1)c2ccccc2; N[CH]([C
    H](N)c1ccccc1)c2ccccc2; C(C(c1ccccc1)N)(
    c2ccccc2)N; c1ccc(cc1)C(C(c2ccccc2)N)N    		 (1R,2R)-1,2-diphenylethane-1,2-diamine
    35114
    RRM
    ZINC000263621262    		 1 C32 H48 O7 InChI=1S/C32H48O7/c1-6-7-
    8-26-18-20-32(39-29(26)15
    -11-23(3)21-31(36)37)19-1
    7-25(5)28(38-32)14-10-22(
    2)9-13-27(33)24(4)12-16-3
    0(34)35/h9-13,15-16,21,24
    -29,33H,6-8,14,17-20H2,1-
    5H3,(H,34,35)(H,36,37)/b1
    3-9+,15-11+,16-12+,22-10+
    ,23-21+/t24-,25-,26-,27-,
    28+,29-,32-/m0/s1;
    YEZCSKCHOPBNCC-OXNFKLAGSA-N    		 O=C(O)\C=C\C(C)C(O)/C=C/C(=C/CC2OC1(OC(\
    C=C\C(=C\C(=O)O)C)C(CC1)CCCC)CCC2C)C; CC
    CC[C@H]1CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(
    \C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)
    O[C@H]1/C=C/C(=C/C(=O)O)/C; CCCC[CH]1CC[
    C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](
    C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O; CC
    CCC1CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=
    O)O)O)C)OC1C=CC(=CC(=O)O)C; CCCC[C@H]1CC
    [C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H
    ](O)[C@@H](C)/C=C/C(O)=O)O2)O[C@H]1/C=C/
    C(C)=C/C(O)=O    		 (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-9-butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
    35115
    RRO
    ZINC000001666478    		 2 C5 H3 Br N2 O4 InChI=1S/C5H3BrN2O4/c6-1-
    2(4(10)11)7-5(12)8-3(1)9/
    h(H,10,11)(H2,7,8,9,12);
    YQYHIPBLZSIHDI-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(Br)C(=O)N1; C1(=C(NC(=O
    )NC1=O)C(=O)O)Br; OC(=O)C1=C(Br)C(=O)NC(
    =O)N1    		 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid;
    5-bromoorotic acid
    35116
    RRP
    CHEMBL351298
    DB08487
    ZINC000002047642    		 1 C20 H19 Cl N4 O3 S2 InChI=1S/C20H19ClN4O3S2/c
    21-16-5-4-14-9-19(29-17(1
    4)10-16)30(27,28)25-7-6-2
    4(18(26)12-25)11-13-2-1-3
    -15(8-13)20(22)23/h1-5,8-
    10H,6-7,11-12H2,(H3,22,23
    );
    PRMSFVUWLBPPLY-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=N)N)CN2CC[N@@](CC2=O)S(=O)
    (=O)c3cc4ccc(cc4s3)Cl; O=C2N(Cc1cc(C(=[N
    @H])N)ccc1)CCN(C2)S(=O)(=O)c4sc3cc(Cl)cc
    c3c4; c1cc(cc(c1)C(=N)N)CN2CCN(CC2=O)S(=
    O)(=O)c3cc4ccc(cc4s3)Cl; NC(=N)c1cccc(CN
    2CCN(CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)
    c1    		 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
    35117
    RRQ
    ZINC000584905648    		 1 C33 H41 Cl N4 O6 S2 InChI=1S/C33H41ClN4O6S2/c
    1-35-32-20-26(8-15-31(32)
    33(39)40)22-37(21-25-16-1
    8-36-19-17-25)45(41,42)29
    -11-13-30(14-12-29)46(43,
    44)38(28-4-2-3-5-28)23-24
    -6-9-27(34)10-7-24/h6-15,
    20,25,28,35-36H,2-5,16-19
    ,21-23H2,1H3,(H,39,40);
    AAUHXDBDDJEFRE-UHFFFAOYSA-N    		 CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3
    )[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1
    C(O)=O; CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S
    (=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)
    Cl)C5CCCC5    		 4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
    35118
    RRR
    DB08488
    ZINC000006183120    		 1 C18 H17 Cl N4 O3 S2 InChI=1S/C18H17ClN4O3S2/c
    19-17-2-1-15(27-17)4-8-28
    (25,26)23-7-6-22(18(24)12
    -23)11-14-9-13-10-20-5-3-
    16(13)21-14/h1-5,8-10,21H
    ,6-7,11-12H2/b8-4+;
    PLWVUIRWJVKSSD-XBXARRHUSA-N    		 Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnc
    cc1n2)CC3)cc4; c1cc(sc1\C=C\S(=O)(=O)[N@
    ]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl; Clc1
    sc(cc1)C=C[S](=O)(=O)N2CCN(Cc3[nH]c4ccnc
    c4c3)C(=O)C2; Clc1sc(cc1)/C=C/[S](=O)(=O
    )N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2; c1cc(s
    c1C=CS(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4
    [nH]3)Cl    		 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
    35119
    RRS
    CHEMBL281795
    DB08489
    ZINC000003811057    		 1 C25 H36 N4 O4 InChI=1S/C25H36N4O4/c1-17
    (2)13-18(15-23(30)28-33)2
    4(31)27-21-14-19-16-29(22
    -10-6-5-9-20(19)22)12-8-4
    -3-7-11-26-25(21)32/h5-6,
    9-10,16-18,21,33H,3-4,7-8
    ,11-15H2,1-2H3,(H,26,32)(
    H,27,31)(H,28,30)/t18-,21
    +/m1/s1;
    GCBPAPVOMPJQHK-NQIIRXRSSA-N    		 O=C(NO)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1
    c(c2)C3)CC(C)C; CC(C)C[C@H](CC(=O)NO)C(=
    O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O; CC
    (C)C[CH](CC(=O)NO)C(=O)N[CH]1Cc2cn(CCCCC
    CNC1=O)c3ccccc23; CC(C)C[C@H](CC(=O)NO)C
    (=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23;
    CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3c2cccc3
    )CCCCCCNC1=O    		 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE
    35120
    RRT
    CHEMBL45412
    DB01935    		 1 C12 H15 N O3 S InChI=1S/C12H15NO3S/c14-1
    1(7-12(15)16)13-10(8-17)6
    -9-4-2-1-3-5-9/h1-5,10,17
    H,6-8H2,(H,13,14)(H,15,16
    )/t10-/m1/s1;
    REPVVNYZORKKPQ-SNVBAGLBSA-N    		 c1ccc(cc1)C[C@H](CS)NC(=O)CC(=O)O; O=C(O
    )CC(=O)NC(Cc1ccccc1)CS; c1ccc(cc1)CC(CS)
    NC(=O)CC(=O)O; OC(=O)CC(=O)N[CH](CS)Cc1c
    cccc1; OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1    		 (R)-RETRO-THIORPHAN;
    3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC ACID
    35121
    RRU    		 1 C26 H23 Cl N4 O3 S InChI=1S/C26H23ClN4O3S/c2
    7-20-6-5-19-14-30(35(33,3
    4)17-25(15-28)7-8-25)16-2
    6(22(19)11-20)9-10-31(24(
    26)32)23-13-29-12-18-3-1-
    2-4-21(18)23/h1-6,11-13H,
    7-10,14,16-17H2/t26-/m1/s
    1;
    ZFIJDHJQBMZSSD-AREMUKBSSA-N    		 Clc1ccc2CN(C[C@]3(CCN(C3=O)c4cncc5ccccc4
    5)c2c1)[S](=O)(=O)CC6(CC6)C#N; c1ccc2c(c
    1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=
    O)(=O)CC6(CC6)C#N; Clc1ccc2CN(C[C]3(CCN(
    C3=O)c4cncc5ccccc45)c2c1)[S](=O)(=O)CC6(
    CC6)C#N; c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O
    )CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N;
    N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C
    CN(C2=O)c2cncc3ccccc32)C1    		 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
    35122
    RRV
    ZINC000219656766    		 2 C16 H25 N O4 InChI=1S/C16H25NO4/c1-16(
    2,11-18)14(20)15(21)17-9-
    8-13(19)10-12-6-4-3-5-7-1
    2/h3-7,13-14,18-20H,8-11H
    2,1-2H3,(H,17,21)/t13-,14
    +/m1/s1;
    VPOXPYKLLDGWBA-KGLIPLIRSA-N    		 CC(C)(CO)C(C(=O)NCCC(Cc1ccccc1)O)O; O=C(
    NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO; CC(C)(CO
    )[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1; CC
    (C)(CO)[C@H](C(=O)NCC[C@H](Cc1ccccc1)O)O
    ; CC(C)(CO)[CH](O)C(=O)NCC[CH](O)Cc1cccc
    c1    		 (2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
    35123
    RRW    		 1 C19 H29 N5 O8 S InChI=1S/C19H29N5O8S/c1-9
    (2)3-12(21)18(28)23-33(29
    ,30)31-7-14-16(26)17(27)1
    9(32-14)24-8-22-13-5-10(6
    -25)4-11(20)15(13)24/h4-5
    ,8-9,12,14,16-17,19,25-27
    H,3,6-7,20-21H2,1-2H3,(H,
    23,28)/t12-,14+,16+,17+,1
    9+/m0/s1;
    KLFPFKQOJXUPER-MVGUPFISSA-N    		 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2c(cc(c3)CO)N)
    O)O)N; CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N
    )c23; CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O
    1)n2cnc3c2c(cc(c3)CO)N)O)O)N; CC(C)C[C@H
    ](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23    		 [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    35124
    RRX
    DB15914
    ZINC000004097702    		 80 C40 H56 O InChI=1S/C40H56O/c1-30(18
    -13-20-32(3)23-25-37-34(5
    )22-15-27-39(37,7)8)16-11
    -12-17-31(2)19-14-21-33(4
    )24-26-38-35(6)28-36(41)2
    9-40(38,9)10/h11-14,16-21
    ,23-26,36,41H,15,22,27-29
    H2,1-10H3/b12-11+,18-13+,
    19-14+,25-23+,26-24+,30-1
    6+,31-17+,32-20+,33-21+/t
    36-/m1/s1;
    DMASLKHVQRHNES-FKKUPVFPSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C; CC
    (=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C
    @@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CC
    CC2(C)C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(
    C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCC
    C2(C)C; CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[
    C@H](CC2(C)C)O)C)/C)/C; OC2CC(=C(\C=C\C(
    =C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C
    )CCCC1(C)C)C)C)C)C)C(C)(C)C2)C    		 (3R)-beta,beta-caroten-3-ol;
    beta-Cryptoxanthin
    35125
    RRY    		 5 C6 H10 Cl2 O4 InChI=1S/C6H10Cl2O4/c7-1-
    3-4(9)5(10)6(11,2-8)12-3/
    h3-5,9-11H,1-2H2/t3-,4-,5
    +,6-/m1/s1;
    DPQRLGLZWCGBGE-ARQDHWQXSA-N    		 OC1C(O)C(CCl)OC1(CCl)O; O[CH]1[CH](O)[C]
    (O)(CCl)O[CH]1CCl; O[C@H]1[C@H](O)[C@@](
    O)(CCl)O[C@@H]1CCl; C(C1C(C(C(O1)(CCl)O)
    O)O)Cl; C([C@@H]1[C@H]([C@@H]([C@](O1)(C
    Cl)O)O)O)Cl    		 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose
    35126
    RRZ
    CHEMBL4072643    		 1 C18 H20 Cl2 N2 O5 S InChI=1S/C18H20Cl2N2O5S/c
    1-2-11-9-21(10-17(23)24)1
    8(25)16-5-3-4-15(11)22(16
    )28(26,27)14-7-12(19)6-13
    (20)8-14/h2,6-8,11,15-16H
    ,1,3-5,9-10H2,(H,23,24)/t
    11-,15+,16-/m0/s1;
    CWGQECKQFWBWHJ-XZJROXQQSA-N    		 C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)
    (=O)c3cc(cc(c3)Cl)Cl)CC(=O)O; OC(=O)CN1C
    [CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(
    Cl)cc(Cl)c3)C1=O; OC(=O)CN1C[C@H](C=C)[C
    @H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)
    c3)C1=O; C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)
    c3cc(cc(c3)Cl)Cl)CC(=O)O    		 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid;
    ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid
    35127
    RS0    		 1 C18 H15 N3 O4 InChI=1S/C18H15N3O4/c22-1
    5-3-1-2-10-11(15)7-12(18(
    24)25)16(10)21-17(23)9-4-
    5-13-14(6-9)20-8-19-13/h1
    -6,8,12,16,22H,7H2,(H,19,
    20)(H,21,23)(H,24,25)/t12
    -,16+/m0/s1;
    KTTMBKKRQWCTBJ-BLLLJJGKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc[n
    H]4)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([C@@H]
    2NC(=O)c3ccc4c(c3)nc[nH]4)C(=O)O; OC(=O)
    [C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4[nH]
    cnc4c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc
    2nc[NH]c2cc1; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc4[nH]cnc4c3    		 (1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    35128
    RS1
    CHEMBL440498
    DB08490
    ZINC000001488366    		 2 C19 H20 Cl N O6 S InChI=1S/C19H20ClNO6S/c20
    -14-1-3-15(4-2-14)27-16-5
    -7-17(8-6-16)28(24,25)13-
    19(18(22)21-23)9-11-26-12
    -10-19/h1-8,23H,9-13H2,(H
    ,21,22);
    ROSNVSQTEGHUKU-UHFFFAOYSA-N    		 c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOC
    C3)C(=O)NO; ONC(=O)C1(CCOCC1)C[S](=O)(=O
    )c2ccc(Oc3ccc(Cl)cc3)cc2; O=S(=O)(c2ccc(
    Oc1ccc(Cl)cc1)cc2)CC3(C(=O)NO)CCOCC3    		 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
    35129
    RS2
    CHEMBL1235735
    DB08491
    ZINC000003873598    		 1 C19 H21 N O6 S InChI=1S/C19H21NO6S/c21-1
    8(20-22)14-19(10-12-25-13
    -11-19)27(23,24)17-8-6-16
    (7-9-17)26-15-4-2-1-3-5-1
    5/h1-9,22H,10-14H2,(H,20,
    21);
    ARIRIZBKMKMEBD-UHFFFAOYSA-N    		 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3cc
    ccc3)cc2; O=S(=O)(c2ccc(Oc1ccccc1)cc2)C3
    (CC(=O)NO)CCOCC3; c1ccc(cc1)Oc2ccc(cc2)S
    (=O)(=O)C3(CCOCC3)CC(=O)NO    		 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE
    35130
    RS3
    ZINC000035653106    		 14 C18 H23 N5 O6 InChI=1S/C18H23N5O6/c1-8-
    4-9-11(5-10(8)22(2)3)23(6
    -12(25)15(27)13(26)7-24)1
    6-14(19-9)17(28)21-18(29)
    20-16/h4-5,12-13,15,24-27
    H,6-7H2,1-3H3,(H,21,28,29
    )/t12-,13+,15-/m0/s1;
    IGQLDUYTWDABFK-GUTXKFCHSA-N    		 O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)
    CC(O)C(O)C(O)CO; CN(C)c1cc2N(C[CH](O)[CH
    ](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C;
    Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2
    )CC(C(C(CO)O)O)O; CN(C)c1cc2N(C[C@H](O)[
    C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2c
    c1C; Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C
    3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O    		 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol;
    Roseoflavin
    35131
    RS4
    CHEMBL837
    DB05482
    ZINC000004099013    		 2 C22 H20 N2 O5 InChI=1S/C22H20N2O5/c1-3-
    12-13-7-11(25)5-6-17(13)2
    3-19-14(12)9-24-18(19)8-1
    6-15(20(24)26)10-29-21(27
    )22(16,28)4-2/h5-8,25,28H
    ,3-4,9-10H2,1-2H3/t22-/m0
    /s1;
    FJHBVJOVLFPMQE-QFIPXVFZSA-N    		 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[
    C@@](O)(CC)C(=O)OC4; CCc1c2cc(ccc2nc3c1C
    N4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O; c32c(C
    C)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C
    (OC5)=O)(CC)O)=O; CCc1c2CN3C(=O)C4=C(C=C
    3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4; CCc
    1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[
    C@@]5(CC)O)O    		 7-ethyl-10-hydroxycamptothecin;
    (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
    35132
    RS5
    CHEMBL258721
    ZINC000029056064    		 6 C23 H22 Cl2 N4 O3 InChI=1S/C23H22Cl2N4O3/c1
    -13(2)20-19-22(29(28-20)2
    1-16(24)4-3-5-17(21)25)26
    -18(27-23(19)31)12-14-6-8
    -15(9-7-14)32-11-10-30/h3
    -9,13,30H,10-12H2,1-2H3,(
    H,26,27,31);
    RSQPNXBTPUXMQN-UHFFFAOYSA-N    		 CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O
    )Cc4ccc(cc4)OCCO; CC(C)c1nn(c2N=C(Cc3ccc
    (OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl    		 1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
    35133
    RS6    		 2 C24 H22 Cl F N4 O3 InChI=1S/C24H22ClFN4O3/c1
    -13(2)28-22(31)12-30-11-2
    0(19-8-15(25)3-5-18(19)24
    (30)33)23(32)29-21-10-27-
    9-14-7-16(26)4-6-17(14)21
    /h3-10,13,20H,11-12H2,1-2
    H3,(H,28,31)(H,29,32)/t20
    -/m1/s1;
    MMRWQEDBDJLRBA-HXUWFJFHSA-N    		 CC(C)NC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)N
    c3cncc4c3ccc(c4)F; CC(C)NC(=O)CN1C[C@@H]
    (C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=
    O; Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC(
    C)C)C(=O)c2ccc(Cl)cc21; CC(C)NC(=O)CN1C[
    C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc
    (c4)F; CC(C)NC(=O)CN1C[CH](C(=O)Nc2cncc3
    cc(F)ccc23)c4cc(Cl)ccc4C1=O    		 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35134
    RS7
    DB08492
    ZINC000016052338    		 2 C17 H20 O2 InChI=1S/C17H20O2/c1-2-3-
    4-5-6-7-10-15-11-8-9-12-1
    6(15)13-14-17(18)19/h8-9,
    11-14H,2-6H2,1H3,(H,18,19
    )/b14-13+;
    KRDSGPLHVQJFLM-BUHFOSPRSA-N    		 CCCCCCC#Cc1ccccc1C=CC(=O)O; CCCCCCC#Cc1c
    cccc1C=CC(O)=O; CCCCCCC#Cc1ccccc1/C=C/C(
    O)=O; O=C(O)\C=C\c1ccccc1C#CCCCCCC; CCCC
    CCC#Cc1ccccc1\C=C\C(=O)O    		 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
    35135
    RS8
    CHEMBL2314137
    ZINC000095596304    		 2 C18 H17 N7 O5 InChI=1S/C18H17N7O5/c19-1
    8-24-14-13(16(28)25-18)20
    -7-11(23-14)15(27)21-8-12
    (26)22-10(17(29)30)6-9-4-
    2-1-3-5-9/h1-5,7,10H,6,8H
    2,(H,21,27)(H,22,26)(H,29
    ,30)(H3,19,23,24,25,28)/t
    10-/m0/s1;
    XYQCEJDIFQQSAN-JTQLQIEISA-N    		 c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)c2cnc3c
    (n2)NC(=NC3=O)N; NC1=NC(=O)c2ncc(nc2N1)C
    (=O)NCC(=O)N[CH](Cc3ccccc3)C(O)=O; c1ccc
    (cc1)C[C@@H](C(=O)O)NC(=O)CNC(=O)c2cnc3c
    (n2)NC(=NC3=O)N; NC1=NC(=O)c2ncc(nc2N1)C
    (=O)NCC(=O)N[C@@H](Cc3ccccc3)C(O)=O; O=C
    (O)C(NC(=O)CNC(=O)c1nc2c(nc1)C(=O)N=C(N)
    N2)Cc3ccccc3    		 N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]glycyl-L-phenylalanine
    35136
    RS9    		 1 C19 H17 N3 O5 InChI=1S/C19H17N3O5/c23-8
    -16-20-13-5-4-9(6-14(13)2
    1-16)18(25)22-17-10-2-1-3
    -15(24)11(10)7-12(17)19(2
    6)27/h1-6,12,17,23-24H,7-
    8H2,(H,20,21)(H,22,25)(H,
    26,27)/t12-,17-/m0/s1;
    CXHYRAPCOSLYMC-SJCJKPOMSA-N    		 OCc1[nH]c2ccc(cc2n1)C(=O)N[C@@H]3[C@H](C
    c4c(O)cccc34)C(O)=O; c1cc2c(c(c1)O)CC(C2
    NC(=O)c3ccc4c(c3)nc([nH]4)CO)C(=O)O; OCc
    1[nH]c2ccc(cc2n1)C(=O)N[CH]3[CH](Cc4c(O)
    cccc34)C(O)=O; O=C(O)C1Cc2c(cccc2O)C1NC(
    =O)c1cc2nc(CO)[NH]c2cc1; c1cc2c(c(c1)O)C
    [C@@H]([C@H]2NC(=O)c3ccc4c(c3)nc([nH]4)C
    O)C(=O)O    		 (1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
    35137
    RSA
    CHEMBL1235738
    DB03894
    ZINC000019875505    		 10 C12 H13 N InChI=1S/C12H13N/c1-2-9-1
    3-12-8-7-10-5-3-4-6-11(10
    )12/h1,3-6,12-13H,7-9H2/t
    12-/m0/s1;
    RUOKEQAAGRXIBM-LBPRGKRZSA-N    		 C#CCNC1CCc2c1cccc2; C#CCNC2c1ccccc1CC2;
    C#CCN[CH]1CCc2ccccc12; C#CCN[C@H]1CCc2c1
    cccc2; C#CCN[C@H]1CCc2ccccc12    		 N-PROPARGYL-1(S)-AMINOINDAN
    35138
    RSB    		 1 C24 H28 N4 O4 S2 InChI=1S/C24H28N4O4S2/c1-
    16(19-6-3-4-11-25-19)27-1
    3-17(14-32-2)21-7-5-8-22(
    24(27)29)28(21)34(30,31)1
    8-9-10-20-23(12-18)33-15-
    26-20/h3-4,6,9-12,15-17,2
    1-22H,5,7-8,13-14H2,1-2H3
    /t16-,17+,21+,22-/m0/s1;
    KWBWMGZANKQLDI-DVRVPYBTSA-N    		 COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC
    [CH]1N3[S](=O)(=O)c4ccc5ncsc5c4; CC(c1cc
    ccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4ccc5c
    (c4)scn5)COC; C[C@@H](c1ccccn1)N2C[C@@H]
    ([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4ccc5c
    (c4)scn5)COC; COC[C@H]1CN([C@@H](C)c2ccc
    cn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4
    ccc5ncsc5c4    		 (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
    (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    35139
    RSD    		 0 C51 H75 N2 O22 InChI=1S/C51H74N2O22/c1-1
    9-37(58)49(6,61)42(66-12)
    45(69-19)73-36-27-22(17-4
    8(5,60)41(36)65-11)16-24-
    28(32(27)55)33(56)29-23(3
    1(24)54)14-15-25-35(29)72
    -44-34(57)30(52(9)10)40(5
    1(25,8)75-44)71-26-18-47(
    4,53(63)64)39(21(3)68-26)
    74-46-43(67-13)50(7,62)38
    (59)20(2)70-46/h14-15,19-
    21,23,25-26,30,32,34,36-4
    6,55,57-62H,16-18H2,1-13H
    3/p+1/t19-,20-,21+,23+,25
    -,26-,30-,32+,34-,36+,37-
    ,38-,39+,40-,41-,42-,43-,
    44+,45-,46-,47-,48-,49+,5
    0+,51+/m0/s1;
    FSWSNADWNSVMLC-CABLNRLVSA-O    		 CC1C(C(C(C(O1)OC2C(C(CC3=C2C(C4=C(C3)C(=
    O)C5C=CC6C(=C5C4=O)OC7C(C(C(C6(O7)C)OC8C
    C(C(C(O8)C)OC9C(C(C(C(O9)C)O)(C)O)OC)(C)
    [N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C
    )O)O; CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)
    O)O[CH]2[CH](OC)[C](C)(O)CC3=C2[CH](O)C4
    =C(C3)C(=O)[CH]5C=C[CH]6C(=C5C4=O)O[CH]7
    O[C]6(C)[CH](O[CH]8C[C](C)([CH](O[CH]9O[
    CH](C)[CH](O)[C](C)(O)[CH]9OC)[CH](C)O8)
    [N+]([O-])=O)[CH]([CH]7O)[NH+](C)C; CO[C
    @H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)
    O[C@H]2[C@H](OC)[C@@](C)(O)CC3=C2[C@@H](
    O)C4=C(C3)C(=O)[C@@H]5C=C[C@H]6C(=C5C4=O
    )O[C@@H]7O[C@@]6(C)[C@@H](O[C@H]8C[C@@](
    C)([C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@]
    (C)(O)[C@H]9OC)[C@@H](C)O8)[N+]([O-])=O)
    [C@H]([C@@H]7O)[NH+](C)C; C[C@H]1[C@@H](
    [C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@
    ](CC3=C2C(C4=C(C3)C(=O)C5C=CC6C(=C5C4=O)
    O[C@H]7[C@H]([C@@H]([C@@H]([C@@]6(O7)C)O
    [C@H]8C[C@]([C@@H]([C@H](O8)C)O[C@H]9[C@
    @H]([C@]([C@H]([C@@H](O9)C)O)(C)O)OC)(C)
    [N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C
    )O)O; [O-][N+](=O)C2(C)CC(OC(C)C2OC1OC(C
    )C(O)C(O)(C)C1OC)OC5C(C(O)C4OC3=C6C(=O)C
    9=C(C(=O)C6C=CC3C5(O4)C)CC8=C(C(OC7OC(C)
    C(O)C(O)(C)C7OC)C(OC)C(O)(C)C8)C9O)[NH+]
    (C)C    		 RESPINOMYCIN D
    35140
    RSE    		 4 C12 H21 N5 O13 P3 Se InChI=1S/C12H20N5O13P3Se/
    c1-16-4-17(9-6(16)10(19)1
    5-12(13)14-9)11-8(26-2)7(
    18)5(28-11)3-27-32(23,24)
    30-33(25,34)29-31(20,21)2
    2/h4-5,7-8,11,18H,3H2,1-2
    H3,(H6-,13,14,15,19,20,21
    ,22,23,24,25,34)/p+1/t5-,
    7-,8-,11-,33-/m1/s1;
    FCPLZYTYUZTIIR-ZRDSBRMSSA-O    		 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@
    @]([SeH])(=O)O[P](O)(O)=O)O[C@H]1n2c[n+]
    (C)c3C(=O)NC(=Nc23)N; C[n+]1cn(c2c1C(=O)
    NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(
    =O)(O)O)[SeH])O)OC; CO[CH]1[CH](O)[CH](C
    O[P](O)(=O)O[P]([SeH])(=O)O[P](O)(O)=O)O
    [CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N; C[n+]1
    cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COP(=O)(O)O[P@@](=O)(OP(=O)(O)
    O)[SeH])O)OC    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate
    35141
    RSF
    ZINC000058633067    		 13 C6 H10 O3 InChI=1S/C6H10O3/c7-5-3-9
    -6-4(5)1-2-8-6/h4-7H,1-3H
    2/t4-,5-,6+/m0/s1;
    RCDXYCHYMULCDZ-HCWXCVPCSA-N    		 O[CH]1CO[CH]2OCC[CH]12; C1CO[C@H]2C1[C@H
    ](CO2)O; C1COC2C1C(CO2)O; O[C@H]1CO[C@H]
    2OCC[C@@H]12; OC1COC2OCCC12    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol
    35142
    RSG
    ZINC000022012705    		 8 C6 H10 O3 InChI=1S/C6H10O3/c7-5-3-9
    -6-4(5)1-2-8-6/h4-7H,1-3H
    2/t4-,5-,6+/m1/s1;
    RCDXYCHYMULCDZ-PBXRRBTRSA-N    		 O[CH]1CO[CH]2OCC[CH]12; C1COC2C1C(CO2)O;
    O[C@@H]1CO[C@@H]2OCC[C@H]12; C1CO[C@@H]
    2[C@H]1[C@@H](CO2)O; OC1COC2OCCC12    		 (3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol
    35143
    RSH
    DB02807
    ZINC000001696607    		 8 C6 H12 O6 InChI=1S/C6H12O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3-5,
    7-10H,1-2H2,(H,11,12)/t3-
    ,4+,5-/m1/s1;
    YGMNHEPVTNXLLS-MROZADKFSA-N    		 OC[CH](O)[CH](O)C[CH](O)C(O)=O; OC[C@@H]
    (O)[C@H](O)C[C@H](O)C(O)=O; C(C(C(CO)O)O
    )C(C(=O)O)O; C([C@H]([C@@H](CO)O)O)[C@@H
    ](C(=O)O)O; O=C(O)C(O)CC(O)C(O)CO    		 3-DEOXY-D-LYXO-HEXONIC ACID;
    D-2-KETO-3-DEOXYGALACTONATE
    35144
    RSI    		 6 C24 H27 N7 O InChI=1S/C24H27N7O/c1-17(
    2)31-16-27-21-22(28-24(29
    -23(21)31)30-11-13-32-14-
    12-30)26-15-18-6-8-19(9-7
    -18)20-5-3-4-10-25-20/h3-
    10,16-17H,11-15H2,1-2H3,(
    H,26,28,29);
    LQFDMFLOSFCOEO-UHFFFAOYSA-N    		 CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(nc1
    2)N5CCOCC5; CC(C)n1cnc2c1nc(nc2NCc3ccc(c
    c3)c4ccccn4)N5CCOCC5    		 2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine
    35145
    RSK
    CHEMBL206743
    ZINC000006581845    		 0 C14 H16 N2 InChI=1S/C14H16N2/c15-13(
    11-7-3-1-4-8-11)14(16)12-
    9-5-2-6-10-12/h1-10,13-14
    H,15-16H2/t13-,14+;
    PONXTPCRRASWKW-OKILXGFUSA-N    		 c1ccc(cc1)[C@H]([C@H](c2ccccc2)N)N; N[C@
    H]([C@H](N)c1ccccc1)c2ccccc2; N[CH]([CH]
    (N)c1ccccc1)c2ccccc2; c1ccc(cc1)C(C(c2cc
    ccc2)N)N    		 (1S,2R)-1,2-diphenylethane-1,2-diamine
    35146
    RSL    		 1 C18 H15 Cl N2 O4 S InChI=1S/C18H15ClN2O4S/c1
    -26(23,24)25-15-5-6-16-13
    (9-15)10-20-11-17(16)21-1
    8(22)8-12-3-2-4-14(19)7-1
    2/h2-7,9-11H,8H2,1H3,(H,2
    1,22);
    DLGHRHRFJGLPSU-UHFFFAOYSA-N    		 Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)OS(C)
    (=O)=O; CS(=O)(=O)Oc1ccc2c(c1)cncc2NC(=O
    )Cc3cccc(c3)Cl; C[S](=O)(=O)Oc1ccc2c(NC(
    =O)Cc3cccc(Cl)c3)cncc2c1    		 4-[2-(3-chlorophenyl)acetamido]isoquinolin-7-yl methanesulfonate
    35147
    RSM
    ZINC000024966365    		 4 C8 H16 N2 O3 S InChI=1S/C8H16N2O3S/c1-6(
    11)10-7(8(12)9-2)4-5-14(3
    )13/h7H,4-5H2,1-3H3,(H,9,
    12)(H,10,11)/t7-,14+/m0/s
    1;
    HOKSMYPIXLKSMM-JKYUHCHBSA-N    		 CC(=O)N[C@@H](CC[S@](=O)C)C(=O)NC; CC(=O
    )NC(CCS(=O)C)C(=O)NC; CNC(=O)[CH](CC[S](
    C)=O)NC(C)=O; O=C(NC(C(=O)NC)CCS(=O)C)C;
    CNC(=O)[C@H](CC[S@@](C)=O)NC(C)=O    		 (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]butanamide
    35148
    RSN    		 2 C17 H23 N5 O10 S InChI=1S/C17H23N5O10S/c18
    -8-1-7(4-23)2-10-13(8)22(
    6-20-10)17-15(27)14(26)11
    (32-17)5-31-33(29,30)21-1
    6(28)9(19)3-12(24)25/h1-2
    ,6,9,11,14-15,17,23,26-27
    H,3-5,18-19H2,(H,21,28)(H
    ,24,25)/t9-,11+,14+,15+,1
    7+/m0/s1;
    NPTGVUDUYJMSLG-OULBZCFASA-N    		 c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=O
    )NC(=O)C(CC(=O)O)N)O)O)CO; N[CH](CC(O)=O
    )C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3cc(CO)cc(N)c23; c1c(cc2c(c1N)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=
    O)(=O)NC(=O)[C@H](CC(=O)O)N)O)O)CO; N[C@
    @H](CC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c2
    3    		 (3~{S})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoic acid
    35149
    RSO
    CHEMBL1235743
    DB04499
    ZINC000000901251    		 2 C8 H8 O InChI=1S/C8H8O/c1-2-4-7(5
    -3-1)8-6-9-8/h1-5,8H,6H2/
    t8-/m0/s1;
    AWMVMTVKBNGEAK-QMMMGPOBSA-N    		 C1O[CH]1c2ccccc2; O2C(c1ccccc1)C2; c1ccc
    (cc1)[C@@H]2CO2; c1ccc(cc1)C2CO2; C1O[C@
    @H]1c2ccccc2    		 R-STYRENE OXIDE
    35150
    RSP
    ZINC000013517205    		 0 C9 H14 N3 O7 P S InChI=1S/C9H14N3O7PS/c10-
    5-1-2-12(9(21)11-5)8-7(14
    )6(13)4(19-8)3-18-20(15,1
    6)17/h1-2,4,6-8,13-14H,3H
    2,(H2,10,11,21)(H2,15,16,
    17)/t4-,6-,7-,8-/m1/s1;
    BPWVHBCPZTVLLY-XVFCMESISA-N    		 NC1=NC(=S)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; NC1=NC(=S)N(C=C1)[C@@H]
    2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O;
    C1=CN(C(=S)N=C1N)C2C(C(C(O2)COP(=O)(O)O)
    O)O; C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O    		 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2(1H)-thione
    35151
    RSQ
    ZINC000058638405    		 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    8-4(2-14)1-13(10(17)12-8)
    9-7(16)6(15)5(22-9)3-21-2
    3(18,19)20/h1-2,5-7,9,15-
    16H,3H2,(H2,11,12,17)(H2,
    18,19,20)/t5-,6-,7-,9-/m1
    /s1;
    ANRZHYHASGTOLD-JXOAFFINSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )O)N)C=O; C1=C(C(=NC(=O)N1[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C=O; NC
    1=NC(=O)N(C=C1C=O)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1C=O)[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O; P(O)(O)(OCC2C(C(C(N1C(N=C(N)C(C=O)=C
    1)=O)O2)O)O)=O    		 5-formylcytidine 5'-(dihydrogen phosphate)
    35152
    RSR    		 1 C18 H17 F2 N5 O2 InChI=1S/C18H17F2N5O2/c19
    -9-2-3-10-11(6-9)22-13-12
    (10)14(24-16(21)23-13)25-
    7-17(4-1-5-17)18(20,8-25)
    15(26)27/h2-3,6H,1,4-5,7-
    8H2,(H,26,27)(H3,21,22,23
    ,24)/t18-/m1/s1;
    CDBGIGRGQZLBAF-GOSISDBHSA-N    		 O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3c
    c(F)ccc3c12; Nc1nc2[nH]c3cc(F)ccc3c2c(n1
    )N4CC5(CCC5)[C@@](F)(C4)C(O)=O; c1cc2c(c
    c1F)[nH]c3c2c(nc(n3)N)N4CC5(CCC5)C(C4)(C
    (=O)O)F; Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N4C
    C5(CCC5)[C](F)(C4)C(O)=O; c1cc2c(cc1F)[n
    H]c3c2c(nc(n3)N)N4C[C@](C5(C4)CCC5)(C(=O
    )O)F    		 (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
    35153
    RSS
    CHEMBL282146
    DB08493
    ZINC000003811056    		 2 C25 H35 N3 O4 InChI=1S/C25H35N3O4/c1-17
    (2)13-18(15-23(29)30)24(3
    1)27-21-14-19-16-28(22-10
    -6-5-9-20(19)22)12-8-4-3-
    7-11-26-25(21)32/h5-6,9-1
    0,16-18,21H,3-4,7-8,11-15
    H2,1-2H3,(H,26,32)(H,27,3
    1)(H,29,30)/t18-,21+/m1/s
    1;
    AKWKBACKRMYPRV-NQIIRXRSSA-N    		 CC(C)CC(CC(=O)O)C(=O)NC1Cc2cn(c3c2cccc3)
    CCCCCCNC1=O; CC(C)C[C@H](CC(=O)O)C(=O)N[
    C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O; CC(C)C
    [C@H](CC(O)=O)C(=O)N[C@H]1Cc2cn(CCCCCCNC
    1=O)c3ccccc23; O=C(O)CC(C(=O)NC3C(=O)NCC
    CCCCn2c1ccccc1c(c2)C3)CC(C)C; CC(C)C[CH]
    (CC(O)=O)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3
    ccccc23    		 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID
    35154
    RST    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3-6(
    9)4(7)2-5(8)10-3/h3-6,8-9
    H,2,7H2,1H3/t3-,4+,5+,6-/
    m0/s1;
    BBMKQGIZNKEDOX-KCDKBNATSA-N    		 CC1C(C(CC(O1)O)N)O; C[CH]1O[CH](O)C[CH](
    N)[CH]1O; C[C@H]1[C@@H]([C@@H](C[C@@H](O
    1)O)N)O; C[C@@H]1O[C@@H](O)C[C@@H](N)[C@
    H]1O; OC1C(OC(O)CC1N)C    		 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranose;
    RISTOSAMINE;
    3-amino-2,3,6-trideoxy-alpha-L-ribo-hexose;
    3-amino-2,3,6-trideoxy-L-ribo-hexose;
    3-amino-2,3,6-trideoxy-ribo-hexose
    35155
    RSU    		 6 C21 H30 N6 O InChI=1S/C21H30N6O/c1-4-1
    7(13-28)24-21-25-19(18-20
    (26-21)27(14-23-18)15(2)3
    )22-12-8-11-16-9-6-5-7-10
    -16/h5-7,9-10,14-15,17,28
    H,4,8,11-13H2,1-3H3,(H2,2
    2,24,25,26)/t17-/m1/s1;
    HXKIFNLNVMCGAG-QGZVFWFLSA-N    		 CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCC
    c3ccccc3; CC[CH](CO)Nc1nc(NCCCc2ccccc2)c
    3ncn(C(C)C)c3n1; CC[C@H](CO)Nc1nc(NCCCc2
    ccccc2)c3ncn(C(C)C)c3n1; CCC(CO)Nc1nc(c2
    c(n1)n(cn2)C(C)C)NCCCc3ccccc3    		 (2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    35156
    RSV
    CHEMBL1821801
    ZINC000072179642    		 1 C13 H10 N2 S InChI=1S/C13H10N2S/c14-13
    -4-2-10-7-9(1-3-12(10)15-
    13)11-5-6-16-8-11/h1-8H,(
    H2,14,15);
    SKHMHSCEONTQTF-UHFFFAOYSA-N    		 c1cc(nc2c1cc(cc2)c3ccsc3)N; n3c2ccc(c1cc
    sc1)cc2ccc3N; Nc1ccc2cc(ccc2n1)c3cscc3    		 6-(thiophen-3-yl)quinolin-2-amine
    35157
    RSW    		 1 C25 H16 Cl N3 O4 Ru InChI=1S/C18H11N3O2.C7H6O
    2.ClH.Ru/c1-8-6-10-13-14(
    18(23)21-17(13)22)12-9-4-
    2-3-5-11(9)20-16(12)15(10
    )19-7-8;8-7(9)6-4-2-1-3-5
    -6;;/h2-7H,1H3,(H2,19,20,
    21,22,23);1-5H,(H,8,9);1H
    ;/q;;;+3/p-2;
    LOEHCDRAMDJWEG-UHFFFAOYSA-L    		 Cc1cc2c3C(=O)NC(=O)c3c4c5ccccc5n6[Ru]|7|
    8|9|%10|%11(Cl)(|C%12C|7C|8C|9(C|%10C|%1
    1%12)C(O)=O)[n+](c1)c2c46; O=C(O)C1%12C8
    C9C%10C%11C1[Ru]589%10%11%12(Cl)[n+]7c2c
    (c6c(c3c2n5c4c3cccc4)C(=O)NC6=O)cc(c7)C;
    Cc1cc2c3c(c4c5ccccc5n6c4c2[n+](c1)[Ru]6
    78912([C@@H]4[C@H]7C8([C@H]9[C@H]1C24)C(
    =O)O)Cl)C(=O)NC3=O; Cc1cc2c3c(c4c5ccccc5
    n6c4c2[n+](c1)[Ru]678912(C4C7C8C9(C1C24)
    C(=O)O)Cl)C(=O)NC3=O    		 [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohexane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-kappa~2~N~1~,N~12~)ruthenium(1+)
    35158
    RSX
    ZINC000024979482    		 1 C8 H17 N O6 P2 InChI=1S/C8H17NO6P2/c10-1
    6(11,12)8(17(13,14)15)4-6
    -2-1-3-9-7(6)5-8/h6-7,9H,
    1-5H2,(H2,10,11,12)(H2,13
    ,14,15)/t6-,7+/m0/s1;
    JWOKHNWVYMHFTC-NKWVEPMBSA-N    		 C1C[C@H]2CC(C[C@H]2NC1)(P(=O)(O)O)P(=O)(
    O)O; C1CC2CC(CC2NC1)(P(=O)(O)O)P(=O)(O)O
    ; O[P](O)(=O)C1(C[CH]2CCCN[CH]2C1)[P](O)
    (O)=O; O[P](O)(=O)C1(C[C@@H]2CCCN[C@@H]2
    C1)[P](O)(O)=O; O=P(O)(O)C2(CC1C(NCCC1)C
    2)P(=O)(O)O    		 (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
    35159
    RSY
    ZINC000098209376    		 2 C31 H43 Cl N6 O6 InChI=1S/C31H43ClN6O6/c1-
    18(2)14-23(28(33)41)37-30
    (43)24(17-32)35-26(40)16-
    25(39)22(15-20-10-6-5-7-1
    1-20)36-31(44)27(19(3)4)3
    8-29(42)21-12-8-9-13-34-2
    1/h5-13,18-19,22-25,27,39
    H,14-17H2,1-4H3,(H2,33,41
    )(H,35,40)(H,36,44)(H,37,
    43)(H,38,42)/t22-,23-,24-
    ,25-,27+/m0/s1;
    AWQGEUFVOMSATO-HOMAGXEVSA-N    		 CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H]
    (O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2c
    cccn2)C(C)C)C(N)=O; CC(C)C[CH](NC(=O)[CH
    ](CCl)NC(=O)C[CH](O)[CH](Cc1ccccc1)NC(=O
    )[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O; O=C(N
    C(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC
    (C(=O)N)CC(C)C)CCl)C(C)C)c2ncccc2; CC(C)
    CC(C(=O)N)NC(=O)C(CCl)NC(=O)CC(C(Cc1cccc
    c1)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O; CC(C)
    C[C@@H](C(=O)N)NC(=O)[C@H](CCl)NC(=O)C[C
    @@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)
    NC(=O)c2ccccn2)O    		 N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
    35160
    RSZ
    ZINC000098209377    		 2 C34 H39 N5 O5 InChI=1S/C34H39N5O5/c1-4-
    18-36-32(42)28(21-25-15-9
    -6-10-16-25)37-30(41)22-2
    9(40)27(20-24-13-7-5-8-14
    -24)38-34(44)31(23(2)3)39
    -33(43)26-17-11-12-19-35-
    26/h1,5-17,19,23,27-29,31
    ,40H,18,20-22H2,2-3H3,(H,
    36,42)(H,37,41)(H,38,44)(
    H,39,43)/t27-,28+,29-,31-
    /m0/s1;
    RAZZBARIWRCYLK-MOWYSQRCSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    (CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(
    =O)c3ccccn3; O=C(NC(C(=O)NC(Cc1ccccc1)C(
    O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3
    ncccc3; CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[
    CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3cccc
    c3)C(=O)NCC#C; CC(C)[C@H](NC(=O)c1ccccn1
    )C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N
    [C@H](Cc3ccccc3)C(=O)NCC#C; CC(C)C(C(=O)
    NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)N
    CC#C)O)NC(=O)c3ccccn3    		 N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
    35161
    RT    		 0 C10 H15 N2 O9 P InChI=1/C10H15N2O9P/c1-4-
    2-12(10(16)11-8(4)15)9-7(
    14)6(13)5(21-9)3-20-22(17
    ,18)19/h2,5-7,9,13-14H,3H
    2,1H3,(H,11,15,16)(H2,17,
    18,19)/t5-,6-,7-,9-/m1/s1
    /f/h11,17-18H;
    IGWHDMPTQKSDTL-KNTCMURSDW    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O; CC1=CN([CH
    ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O
    )NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O    		 RIBOSYLTHYMINE-5'-MONOPHOSPHATE
    35162
    RT0
    ZINC000067473096    		 0 C13 H13 F N4 O2 InChI=1S/C13H13FN4O2/c14-
    9-3-1-8(2-4-9)12-7-18(17-
    16-12)10-5-11(13(19)20)15
    -6-10/h1-4,7,10-11,15H,5-
    6H2,(H,19,20)/t10-,11-/m0
    /s1;
    ZOARAQYNIFGSNI-QWRGUYRKSA-N    		 O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3; OC(
    =O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)c
    c3; c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F;
    c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O
    )O)F; OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3cc
    c(F)cc3    		 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
    35163
    RT1
    ZINC000098207721    		 0 C12 H18 N O4 P InChI=1S/C12H18NO4P/c1-9(
    12(14)15)8-18(16,17)11(13
    )7-10-5-3-2-4-6-10/h2-6,9
    ,11H,7-8,13H2,1H3,(H,14,1
    5)(H,16,17)/t9-,11-/m1/s1;
    SMNGNHRXUGKQDP-MWLCHTKSSA-N    		 C[CH](C[P](O)(=O)[CH](N)Cc1ccccc1)C(O)=O
    ; C[C@H](C[P@@](=O)([C@H](Cc1ccccc1)N)O)
    C(=O)O; O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1
    ; CC(CP(=O)(C(Cc1ccccc1)N)O)C(=O)O; C[C@
    H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O    		 (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
    35164
    RT2    		 1 C22 H26 O6 InChI=1S/C22H26O6/c1-2-13
    -3-5-14(6-4-13)9-15-7-8-1
    6-12-27-22(17(16)10-15)21
    (26)20(25)19(24)18(11-23)
    28-22/h3-8,10,18-21,23-26
    H,2,9,11-12H2,1H3/t18-,19
    -,20+,21+,22+/m1/s1;
    VWVKUNOPTJGDOB-AANPDWTMSA-N    		 CCc1ccc(cc1)Cc2ccc3c(c2)C4(C(C(C(C(O4)CO
    )O)O)O)OC3; CCc1ccc(Cc2ccc3CO[C@]4(O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c2)cc1;
    CCc1ccc(Cc2ccc3CO[C]4(O[CH](CO)[CH](O)[
    CH](O)[CH]4O)c3c2)cc1; CCc1ccc(cc1)Cc2cc
    c3c(c2)[C@]4([C@H]([C@H]([C@@H]([C@H](O4
    )CO)O)O)O)OC3    		 Tofogliflozin
    35165
    RT3
    CHEMBL1078535
    DB08494
    ZINC000049014194    		 1 C19 H20 Cl N3 O4 S2 InChI=1S/C19H20ClN3O4S2/c
    1-12-4-7-17-13(9-12)3-2-8
    -23(17)19(25)28-11-18(24)
    22-16-6-5-14(10-15(16)20)
    29(21,26)27/h4-7,9-10H,2-
    3,8,11H2,1H3,(H,22,24)(H2
    ,21,26,27);
    AWAKIULNKVOBKE-UHFFFAOYSA-N    		 Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3C
    l)S(=O)(=O)N; Cc1ccc2N(CCCc2c1)C(=O)SCC(
    =O)Nc3ccc(cc3Cl)[S](N)(=O)=O    		 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate;
    S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
    35166
    RT4    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c25
    -15-5-8-18-19(9-15)20(12-
    29(24(18)32)13-22(30)27-1
    6-6-7-16)23(31)28-21-11-2
    6-10-14-3-1-2-4-17(14)21/
    h1-5,8-11,16,20H,6-7,12-1
    3H2,(H,27,30)(H,28,31)/t2
    0-/m1/s1;
    PAAVFAOBFJLLJO-HXUWFJFHSA-N    		 Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4cccc
    c34)c2c1)CC(=O)NC5CC5; c1ccc2c(c1)cncc2N
    C(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC
    5; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)
    c4c3cc(cc4)Cl)CC(=O)NC5CC5; Clc1ccc2C(=O
    )N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O
    )NC5CC5; Clc1ccc2C(=O)N(CC(c2c1)C(=O)Nc1
    cncc2ccccc21)CC(=O)NC1CC1    		 (4S)-6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35167
    RT5    		 1 C18 H17 F2 N5 O2 InChI=1S/C18H17F2N5O2/c19
    -9-2-3-10-11(6-9)22-13-12
    (10)14(24-16(21)23-13)25-
    7-17(4-1-5-17)18(20,8-25)
    15(26)27/h2-3,6H,1,4-5,7-
    8H2,(H,26,27)(H3,21,22,23
    ,24)/t18-/m0/s1;
    CDBGIGRGQZLBAF-SFHVURJKSA-N    		 O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3c
    c(F)ccc3c12; c1cc2c(cc1F)[nH]c3c2c(nc(n3
    )N)N4C[C@@](C5(C4)CCC5)(C(=O)O)F; c1cc2c
    (cc1F)[nH]c3c2c(nc(n3)N)N4CC5(CCC5)C(C4)
    (C(=O)O)F; Nc1nc2[nH]c3cc(F)ccc3c2c(n1)N
    4CC5(CCC5)[C](F)(C4)C(O)=O; Nc1nc2[nH]c3
    cc(F)ccc3c2c(n1)N4CC5(CCC5)[C@](F)(C4)C(
    O)=O    		 (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
    35168
    RT6    		 4 C19 H33 N O9 InChI=1S/C19H33NO9/c21-7-
    9-6-11(20-10-4-2-1-3-5-10
    )13(23)16(26)18(9)29-19-1
    7(27)15(25)14(24)12(8-22)
    28-19/h6,10-27H,1-5,7-8H2
    /t11-,12+,13-,14+,15-,16+
    ,17+,18+,19+/m0/s1;
    YAIDDCWZVAZCDT-DXAFFUQDSA-N    		 OCC1=CC(NC2CCCCC2)C(O)C(O)C1OC1OC(CO)C(O
    )C(O)C1O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)
    [C@@H](O)[C@@H](NC3CCCCC3)C=C2CO)[C@H](O
    )[C@@H](O)[C@@H]1O; C1CCC(CC1)N[C@H]2C=C
    (C(C([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O)CO; OC[CH]1O[CH](O[
    CH]2[CH](O)[CH](O)[CH](NC3CCCCC3)C=C2CO)
    [CH](O)[CH](O)[CH]1O; C1CCC(CC1)NC2C=C(C
    (C(C2O)O)OC3C(C(C(C(O3)CO)O)O)O)CO    		 (1R,4S,5S,6R)-4-(cyclohexylamino)-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
    35169
    RT7
    CHEMBL1079267
    ZINC000049793230    		 1 C18 H16 Cl3 N3 O4 S2 InChI=1S/C18H16Cl3N3O4S2/
    c19-11-6-10-2-1-5-24(17(1
    0)14(21)7-11)18(26)29-9-1
    6(25)23-15-4-3-12(8-13(15
    )20)30(22,27)28/h3-4,6-8H
    ,1-2,5,9H2,(H,23,25)(H2,2
    2,27,28);
    SZLMFNKKFJUHKQ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc
    (Cl)cc(Cl)c23)c(Cl)c1; c1cc(c(cc1S(=O)(=
    O)N)Cl)NC(=O)CSC(=O)N2CCCc3c2c(cc(c3)Cl)
    Cl    		 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate;
    S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate
    35170
    RT8    		 1 C24 H28 N4 O2 InChI=1S/C24H28N4O2/c1-16
    -6-8-17(9-7-16)23(29)28-2
    2(24(30)27-19-10-12-25-13
    -11-19)14-18-15-26-21-5-3
    -2-4-20(18)21/h2-5,10-13,
    15-17,22,26H,6-9,14H2,1H3
    ,(H,28,29)(H,25,27,30)/t1
    6-,17-,22-/m1/s1;
    ICFUCABJWQGTGU-DRSNIGMVSA-N    		 O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)Cc4c3c
    cccc3nc4; CC1CCC(CC1)C(=O)NC(Cc2c[nH]c3c
    2cccc3)C(=O)Nc4ccncc4; C[CH]1CC[CH](CC1)
    C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccn
    cc4; CC1CCC(CC1)C(=O)N[C@H](Cc2c[nH]c3c2
    cccc3)C(=O)Nc4ccncc4; C[C@@H]1CC[C@H](CC
    1)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4
    ccncc4    		 NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE
    35171
    RT9    		 2 C24 H22 Cl N3 O5 S InChI=1S/C24H22ClN3O5S/c1
    -33-24(8-9-24)14-34(31,32
    )28-13-20(19-10-16(25)6-7
    -18(19)23(28)30)22(29)27-
    21-12-26-11-15-4-2-3-5-17
    (15)21/h2-7,10-12,20H,8-9
    ,13-14H2,1H3,(H,27,29)/t2
    0-/m1/s1;
    AHKRSFUFGSQVJJ-HXUWFJFHSA-N    		 COC1(CC1)CS(=O)(=O)N1CC(c2cc(Cl)ccc2C1=O
    )C(=O)Nc1cncc2ccccc21; COC1(CC1)CS(=O)(=
    O)N2CC(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4c
    ccc5; COC1(CC1)CS(=O)(=O)N2C[C@H](c3cc(c
    cc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5; COC1(CC
    1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc
    34)c5cc(Cl)ccc5C2=O; COC1(CC1)C[S](=O)(=
    O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl
    )ccc5C2=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    35172
    RTA    		 1 C25 H42 N5 Ru InChI=1S/C15H26N3.C10H16N
    2.Ru/c1-3-10-16-12(6-1)14
    -8-5-9-15(18-14)13-7-2-4-
    11-17-13;1-3-7-11-9(5-1)1
    0-6-2-4-8-12-10;/h12-15H,
    1-11H2;1,5,9-10H,2-4,6-8H
    2;/q-3;-2;+7/t12-,13?,14?
    ,15?;9?,10-;/m10./s1;
    VLDOLZCQXZUBCJ-WKTHGOLZSA-N    		 N14CCCCC1C2N8C(CCC2)C3N(CCCC3)[Ru+2]478N
    5CCC=CC5C6N7CCCC6; C1CCN2[C@H](C1)[C@@H]
    3CCC[C@H]4[C@H]5CCCCN5[Ru++]26(N7CCCC[C@
    H]7[C@@H]8C=CCCN68)N34; C1CCN2[CH](C1)[C
    H]3CCC[CH]4[CH]5CCCCN5[Ru++]26(N7CCCC[CH
    ]7[CH]8C=CCCN68)N34; C1CCN2C(C1)C3CCCC4N
    3[Ru+2]25(N6C4CCCC6)N7CCCCC7C8N5CCC=C8    		 (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)
    35173
    RTB    		 2 C27 H19 N5 Ru InChI=1S/C15H11N3.C12H8N2
    .Ru/c1-3-10-16-12(6-1)14-
    8-5-9-15(18-14)13-7-2-4-1
    1-17-13;1-3-9-5-6-10-4-2-
    8-14-12(10)11(9)13-7-1;/h
    1-11H;1-8H;/q;;+2;
    XMPKRNOGWDEKFE-UHFFFAOYSA-N    		 C1=CC=[N]2C(=C1)C3=[N]4[Ru+2]25([N]6=C(C
    4=CC=C3)C=CC=C6)[N]7=C8C(=CC=C7)C=CC9=CC
    =C[N]5=C98; [Ru++].c1ccc(nc1)c2cccc(n2)c
    3ccccn3.c4cnc5c(c4)ccc6cccnc56    		 (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)
    35174
    RTC    		 0 C3 O3 Re InChI=1S/3CO.Re/c3*1-2;/q
    ;;;+1;
    AWQNMLNCEVKFRF-UHFFFAOYSA-N    		 [Re+].[C-]#[O+].[C-]#[O+].[C-]#[O+]; C(#
    O)[Re+](C#O)C#O    		 RHENIUM (I) TRICARBONYL
    35175
    RTD
    CHEMBL3809419
    ZINC000012375962    		 1 C8 H8 O2 S InChI=1S/C8H8O2S/c9-8(10)
    7(11)6-4-2-1-3-5-6/h1-5,7
    ,11H,(H,9,10)/t7-/m1/s1;
    QYIGFZOHYGYBLX-SSDOTTSWSA-N    		 c1ccc(cc1)C(C(=O)O)S; OC(=O)[CH](S)c1ccc
    cc1; OC(=O)[C@H](S)c1ccccc1; c1ccc(cc1)[
    C@H](C(=O)O)S; O=C(O)C(S)c1ccccc1    		 (2R)-phenyl(sulfanyl)ethanoic acid;
    alpha-mercaptophenylacetic acid, R-thiomandelic acid
    35176
    RTE
    CHEMBL4164753    		 1 C22 H16 Cl F N2 O4 InChI=1S/C22H16ClFN2O4/c1
    -26-20-11-16(30-15-5-7-17
    (23)18(24)10-15)6-8-19(20
    )25-21(26)12-29-14-4-2-3-
    13(9-14)22(27)28/h2-11H,1
    2H2,1H3,(H,27,28);
    QCDBYUFGXWPSLV-UHFFFAOYSA-N    		 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(Cl
    )c(F)c4)cc13; Cn1c2cc(ccc2nc1COc3cccc(c3
    )C(=O)O)Oc4ccc(c(c4)F)Cl; c1(c(F)cc(cc1)
    Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl    		 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid;
    4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    35177
    RTF
    CHEMBL4164423    		 1 C23 H21 N3 O4 InChI=1S/C23H21N3O4/c1-14
    -9-15(2)22(24-12-14)30-18
    -7-8-19-20(11-18)26(3)21(
    25-19)13-29-17-6-4-5-16(1
    0-17)23(27)28/h4-12H,13H2
    ,1-3H3,(H,27,28);
    GEGLFSVXCSGSOB-UHFFFAOYSA-N    		 Cc1cc(c(nc1)Oc2ccc3c(c2)n(c(n3)COc4cccc(
    c4)C(=O)O)C)C; Cn1c(COc2cccc(c2)C(O)=O)n
    c3ccc(Oc4ncc(C)cc4C)cc13    		 3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    35178
    RTG    		 2 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3+,4-,5+,6+
    /m0/s1;
    NBSCHQHZLSJFNQ-DSOBHZJASA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@@H]1O[C@@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H](O)[C@H]1O; O=P(O)(OCC1OC(C(
    C(C1O)O)O)O)O; C(C1C(C(C(C(O1)O)O)O)O)OP
    (=O)(O)O; C([C@H]1[C@H]([C@@H]([C@H]([C@
    @H](O1)O)O)O)O)OP(=O)(O)O    		 6-O-phosphono-alpha-L-idopyranose
    35179
    RTH
    CHEMBL1821808
    ZINC000072178387    		 1 C21 H20 N2 InChI=1S/C21H20N2/c1-21(2
    ,3)13-12-15-6-4-5-7-18(15
    )16-8-10-19-17(14-16)9-11
    -20(22)23-19/h4-11,14H,1-
    3H3,(H2,22,23);
    IFUYBWIZKMAADM-UHFFFAOYSA-N    		 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2; CC
    (C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N; C(
    #Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C    		 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
    35180
    RTI    		 1 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c22-1
    6-3-1-2-12-13(16)9-14(19(
    24)25)17(12)21-18(23)11-4
    -5-15-10(8-11)6-7-20-15/h
    1-8,14,17,20,22H,9H2,(H,2
    1,23)(H,24,25)/t14-,17+/m
    0/s1;
    DEQJMLORKTWBPR-WMLDXEAASA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[n
    H]4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1cc2cc[NH]c2cc1; c1cc2c(c(c1)O)C[C@@H](
    [C@@H]2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O;
    OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4
    [nH]ccc4c3; OC(=O)[C@H]1Cc2c(O)cccc2[C@H
    ]1NC(=O)c3ccc4[nH]ccc4c3    		 (1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    35181
    RTJ    		 3 C20 H19 F2 N5 O2 InChI=1S/C20H19F2N5O2/c1-
    3-6-26-16-9-23-20(24-13-7
    -14(21)17(28)15(22)8-13)2
    5-18(16)27(10-12-4-5-12)1
    1(2)19(26)29/h1,7-9,11-12
    ,28H,4-6,10H2,2H3,(H,23,2
    4,25)/t11-/m1/s1;
    VCABIQKTZQAYKL-LLVKDONJSA-N    		 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4
    )F)O)F)CC#C; C[CH]1N(CC2CC2)c3nc(Nc4cc(F
    )c(O)c(F)c4)ncc3N(CC#C)C1=O; c4(F)c(O)c(
    cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)
    c4)F; C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c
    (F)c4)ncc3N(CC#C)C1=O; C[C@@H]1C(=O)N(c2
    cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C    		 (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    35182
    RTK
    ZINC000098209378    		 1 C6 H17 N O2 P InChI=1S/C6H16NO2P/c1-7(2
    ,3)5-4-6-10(8)9/h10H,4-6H
    2,1-3H3/p+1;
    WOSBPQBJRYGKCZ-UHFFFAOYSA-O    		 C[N+](C)(C)CCCP(=O)O; C[N+](C)(C)CCC[PH]
    (O)=O; O=P(O)CCC[N+](C)(C)C    		 trimethyl(3-oxidanylphosphonoylpropyl)azanium
    35183
    RTL
    CHEMBL986
    DB00162
    ZINC000003831417    		 44 C20 H30 O InChI=1S/C20H30O/c1-16(8-
    6-9-17(2)13-15-21)11-12-1
    9-18(3)10-7-14-20(19,4)5/
    h6,8-9,11-13,21H,7,10,14-
    15H2,1-5H3/b9-6+,12-11+,1
    6-8+,17-13+;
    FPIPGXGPPPQFEQ-OVSJKPMPSA-N    		 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; C1
    (CCCC(=C1\C=C\C(=C\C=C\C(=C\CO)C)C)C)(C)
    C; CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/
    CO)/C)/C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(
    =CCO)C)C; CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(
    C)CCCC1(C)C    		 RETINOL
    35184
    RTM
    CHEMBL1821809
    ZINC000072177385    		 1 C19 H25 N3 O InChI=1S/C19H25N3O/c1-22(
    16-8-3-2-4-9-16)18(23)12-
    11-15-13-14-7-5-6-10-17(1
    4)21-19(15)20/h5-7,10,13,
    16H,2-4,8-9,11-12H2,1H3,(
    H2,20,21);
    GRFOHUBBUMAJMM-UHFFFAOYSA-N    		 CN(C1CCCCC1)C(=O)CCc2cc3ccccc3nc2N; O=C(
    N(C1CCCCC1)C)CCc2cc3ccccc3nc2N    		 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
    35185
    RTN
    CHEMBL1821811
    ZINC000072177291    		 1 C25 H29 N3 O InChI=1S/C25H29N3O/c1-17-
    7-5-6-10-22(17)18-11-13-2
    3-20(15-18)16-19(25(26)28
    -23)12-14-24(29)27-21-8-3
    -2-4-9-21/h5-7,10-11,13,1
    5-16,21H,2-4,8-9,12,14H2,
    1H3,(H2,26,28)(H,27,29);
    JBOWUKRDBGMOJZ-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)c
    c3c2; Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(
    =O)NC4CCCCC4; O=C(NC1CCCCC1)CCc2cc3cc(cc
    c3nc2N)c4ccccc4C    		 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
    35186
    RTO
    CHEMBL897
    DB01032
    ZINC000000001982    		 4 C13 H19 N O4 S InChI=1S/C13H19NO4S/c1-3-
    9-14(10-4-2)19(17,18)12-7
    -5-11(6-8-12)13(15)16/h5-
    8H,3-4,9-10H2,1-2H3,(H,15
    ,16);
    DBABZHXKTCFAPX-UHFFFAOYSA-N    		 CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O; CC
    CN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O    		 4-(dipropylsulfamoyl)benzoic acid
    35187
    RTP
    CHEMBL398463
    ZINC000012402860    		 4 C8 H15 N4 O14 P3 InChI=1S/C8H15N4O14P3/c9-
    6(15)7-10-2-12(11-7)8-5(1
    4)4(13)3(24-8)1-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h2-5,8,13-14H,1H2,(H
    2,9,15)(H,19,20)(H,21,22)
    (H2,16,17,18)/t3-,4-,5-,8
    -/m1/s1;
    MMJOCKKLRMRSEQ-AFCXAGJDSA-N    		 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P@](O)(=
    O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@
    H]2O; NC(=O)c1ncn(n1)[CH]2O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2
    O; c1nc(nn1C2C(C(C(O2)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O)C(=O)N; c1nc(nn1[C@H]2[C
    @@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@]
    (=O)(O)OP(=O)(O)O)O)O)C(=O)N; O=P(O)(O)O
    P(=O)(O)OP(=O)(O)OCC2OC(n1nc(nc1)C(=O)N)
    C(O)C2O    		 RIBAVIRIN TRIPHOSPHATE
    35188
    RTQ    		 1 C35 H45 N3 O8 InChI=1S/C35H45N3O8/c1-43
    -29-17-15-23(19-30(29)44-
    2)14-16-28-25-11-8-12-26(
    20-25)45-22-32(40)36-21-3
    1(39)37-33(24-9-4-3-5-10-
    24)34(41)38-18-7-6-13-27(
    38)35(42)46-28/h8,11-12,1
    5,17,19-20,24,27-28,33H,3
    -7,9-10,13-14,16,18,21-22
    H2,1-2H3,(H,36,40)(H,37,3
    9)/t27-,28+,33+/m0/s1;
    HNHRFUYYWJLKLT-QSOCVKKASA-N    		 COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NCC(=
    O)NC(C(=O)N4CCCCC4C(=O)O2)C5CCCCC5; COc1
    ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC
    (=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC; C
    Oc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCC(=O)N
    CC(=O)N[C@@H](C(=O)N4CCCC[C@H]4C(=O)O2)C
    5CCCCC5; COc1ccc(CC[C@H]2OC(=O)[C@@H]3CC
    CCN3C(=O)[C@H](NC(=O)CNC(=O)COc4cccc2c4)
    C5CCCCC5)cc1OC    		 (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone;
    (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
    35189
    RTR
    CHEMBL48813
    DB08495
    ZINC000002047636    		 1 C20 H19 Cl N4 O3 S2 InChI=1S/C20H19ClN4O3S2/c
    21-16-6-5-15-9-19(29-17(1
    5)10-16)30(27,28)25-8-7-2
    4(18(26)12-25)11-13-1-3-1
    4(4-2-13)20(22)23/h1-6,9-
    10H,7-8,11-12H2,(H3,22,23
    );
    VXONTEUOQXFJJS-UHFFFAOYSA-N    		 O=C2N(Cc1ccc(C(=[N@H])N)cc1)CCN(C2)S(=O)
    (=O)c4sc3cc(Cl)ccc3c4; c1cc(ccc1CN2CCN(C
    C2=O)S(=O)(=O)c3cc4ccc(cc4s3)Cl)C(=N)N;
    c1cc(ccc1CN2CC[N@@](CC2=O)S(=O)(=O)c3cc4
    ccc(cc4s3)Cl)C(=N)N; NC(=N)c1ccc(CN2CCN(
    CC2=O)[S](=O)(=O)c3sc4cc(Cl)ccc4c3)cc1    		 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
    35190
    RTS    		 1 C22 H21 Cl N4 O4 S InChI=1S/C22H21ClN4O4S/c1
    -22(21(29)26-18-11-25-10-
    14-5-3-4-6-16(14)18)13-27
    (12-20(28)24-2)32(30,31)1
    9-8-7-15(23)9-17(19)22/h3
    -11H,12-13H2,1-2H3,(H,24,
    28)(H,26,29)/t22-/m1/s1;
    CJGIVGQVTPDSHN-JOCHJYFZSA-N    		 CNC(=O)CN1C[C](C)(C(=O)Nc2cncc3ccccc23)c
    4cc(Cl)ccc4[S]1(=O)=O; CC1(CN(S(=O)(=O)c
    2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3ccc
    c4; C[C@]1(CN(S(=O)(=O)c2c1cc(cc2)Cl)CC(
    =O)NC)C(=O)Nc3cncc4c3cccc4; CNC(=O)CN1C[
    C@@](C)(C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc
    4[S]1(=O)=O; CNC(=O)CN1CC(C)(c2cc(Cl)ccc
    2S1(=O)=O)C(=O)Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    35191
    RTT    		 1 C37 H47 N3 O8 InChI=1S/C37H47N3O8/c1-45
    -30-17-15-24(21-31(30)46-
    2)14-16-29-26-11-8-12-27(
    22-26)47-23-32(41)39-37(1
    8-19-37)36(44)38-33(25-9-
    4-3-5-10-25)34(42)40-20-7
    -6-13-28(40)35(43)48-29/h
    8,11-12,15,17,21-22,25,28
    -29,33H,3-7,9-10,13-14,16
    ,18-20,23H2,1-2H3,(H,38,4
    4)(H,39,41)/t28-,29+,33+/
    m0/s1;
    LGCJCGBJDQHKRA-FISMMAAMSA-N    		 COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NC4(C
    C4)C(=O)NC(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6
    ; COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[
    CH](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCC
    CC6)cc1OC; COc1ccc(cc1OC)CC[C@@H]2c3cccc
    (c3)OCC(=O)NC4(CC4)C(=O)N[C@@H](C(=O)N5C
    CCC[C@H]5C(=O)O2)C6CCCCC6; COc1ccc(CC[C@
    H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C
    4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC    		 (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone;
    (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone
    35192
    RTU    		 1 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c22-1
    6-3-1-2-12-13(16)9-14(19(
    24)25)17(12)21-18(23)11-4
    -5-15-10(8-11)6-7-20-15/h
    1-8,14,17,20,22H,9H2,(H,2
    1,23)(H,24,25)/t14-,17+/m
    1/s1;
    DEQJMLORKTWBPR-PBHICJAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[n
    H]4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1cc2cc[NH]c2cc1; OC(=O)[C@@H]1Cc2c(O)cc
    cc2[C@@H]1NC(=O)c3ccc4[nH]ccc4c3; OC(=O)
    [CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]cc
    c4c3; c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c
    3ccc4c(c3)cc[nH]4)C(=O)O    		 (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    35193
    RTV    		 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-5-3-14-6(2-10)8(13)7(5
    )12/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6-,7-,8-
    /m1/s1;
    VCYYRDKGHLOTQU-WCTZXXKLSA-N    		 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O; OC1
    C(C(NC(C)=O)COC1CO)O; CC(=O)N[C@@H]1CO[C
    @H](CO)[C@@H](O)[C@@H]1O; CC(=O)NC1COC(C
    (C1O)O)CO; CC(=O)N[C@@H]1CO[C@@H]([C@H](
    [C@@H]1O)O)CO    		 2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
    35194
    RTW    		 1 C18 H21 N5 O S InChI=1S/C18H21N5OS/c1-24
    -13-10-6-5-9-12(13)15-20-
    14-16(21-18(19)22-17(14)2
    5)23(15)11-7-3-2-4-8-11/h
    5-6,9-11H,2-4,7-8H2,1H3,(
    H3,19,21,22,25);
    BVSLMKDZZZZZKY-UHFFFAOYSA-N    		 COc1ccccc1c2nc3c(n2C4CCCCC4)NC(=NC3=S)N;
    COc1ccccc1c2nc3C(=S)N=C(N)Nc3n2C4CCCCC4    		 2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione;
    TH8321
    35195
    RTX
    CHEMBL1398474
    ZINC000013831231    		 1 C20 H25 Cl N2 O InChI=1S/C20H25ClN2O/c1-3
    -22(4-2)13-7-8-14-23-17-9
    -5-6-10-19(17)24-20-12-11
    -16(21)15-18(20)23/h5-6,9
    -12,15H,3-4,7-8,13-14H2,1
    -2H3;
    GYBXAGDWMCJZJK-UHFFFAOYSA-N    		 CCN(CC)CCCCN1c2ccccc2Oc3c1cc(cc3)Cl; CCN
    (CC)CCCCN1c2ccccc2Oc3ccc(Cl)cc13; Clc2cc
    1N(c3c(Oc1cc2)cccc3)CCCCN(CC)CC    		 4-(2-chloro-10H-phenoxazin-10-yl)-N,N-diethylbutan-1-amine;
    10-DEBC
    35196
    RTY
    ZINC000098209379    		 0 C14 H20 Br N O4 InChI=1S/C14H20BrNO4/c15-
    9-13(17)12(16)8-10-3-5-11
    (6-4-10)20-7-1-2-14(18)19
    /h3-6,12-13,17H,1-2,7-9,1
    6H2,(H,18,19)/t12-,13-/m0
    /s1;
    PYFHTJYYTRWEBY-STQMWFEESA-N    		 c1cc(ccc1C[C@@H]([C@H](CBr)O)N)OCCCC(=O)
    O; N[C@@H](Cc1ccc(OCCCC(O)=O)cc1)[C@@H](
    O)CBr; c1cc(ccc1CC(C(CBr)O)N)OCCCC(=O)O;
    N[CH](Cc1ccc(OCCCC(O)=O)cc1)[CH](O)CBr;
    BrCC(O)C(N)Cc1ccc(OCCCC(=O)O)cc1    		 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}butanoic acid
    35197
    RTZ
    CHEMBL1357558
    ZINC000001530697    		 22 C21 H26 N2 S2 InChI=1S/C21H26N2S2/c1-22
    -13-6-5-7-16(22)12-14-23-
    18-8-3-4-9-20(18)25-21-11
    -10-17(24-2)15-19(21)23/h
    3-4,8-11,15-16H,5-7,12-14
    H2,1-2H3/t16-/m1/s1;
    KLBQZWRITKRQQV-MRXNPFEDSA-N    		 S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)
    C; CSc1ccc2Sc3ccccc3N(CC[CH]4CCCCN4C)c2c
    1; CN1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)SC;
    C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4
    )SC; CSc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)
    c2c1    		 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
    35198
    RU    		 13 Ru InChI=1S/Ru/q+3;
    BPEVHDGLPIIAGH-UHFFFAOYSA-N    		 [Ru+3] RUTHENIUM ION
    35199
    RU0    		 2 C8 H12 Cl2 O8 Ru2 InChI=1S/4C2H4O2.2ClH.2Ru
    /c4*1-2(3)4;;;;/h4*1H3,(H
    ,3,4);2*1H;;/q;;;;;;2*+3/
    p-6;
    VJFVKLYKWCORIY-UHFFFAOYSA-H    		 CC1=O|[Ru]|234(Cl)|O=C(C)O[Ru]|2(Cl)(|O=
    C(C)O3)(|O=C(C)O4)O1; Cl[Ru]2314oc(o[Ru]
    4(Cl)(oc(o1)C)(oc(o2)C)oc(o3)C)C; CC1=O[
    Ru]234(=[Ru](O1)(O=C(O2)C)(O=C(O3)C)(OC(
    =O4)C)Cl)Cl    		 Tetrakis(acetato)chloridodiruthenium(II,III)
    35200
    RU1    		 4 C2 O2 Ru InChI=1S/2CO.Ru/c2*1-2;/q
    2*+1;+2;
    HLYOBVRGNSSECA-UHFFFAOYSA-N    		 C(#[O+])[Ru+2]C#[O+]; [O+]#C[Ru++]C#[O+]
    ; [O+]#C[Ru+2]C#[O+]    		 bis(oxidaniumylidynemethyl)ruthenium(2+)
    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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