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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
    36001
    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
    36002
    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
    36003
    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
    36004
    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
    36005
    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
    36006
    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
    36007
    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
    36008
    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
    36009
    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
    36010
    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
    36011
    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
    36012
    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
    36013
    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
    36014
    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
    36015
    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
    36016
    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
    36017
    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
    36018
    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
    36019
    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
    36020
    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
    36021
    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)
    36022
    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
    36023
    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
    36024
    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
    36025
    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
    36026
    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
    36027
    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+)
    36028
    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)
    36029
    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
    36030
    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
    36031
    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
    36032
    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
    36033
    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
    36034
    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
    36035
    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
    36036
    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
    36037
    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
    36038
    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
    36039
    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
    36040
    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
    36041
    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
    36042
    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)
    36043
    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)
    36044
    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
    36045
    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
    36046
    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
    36047
    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
    36048
    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
    36049
    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
    36050
    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
    36051
    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
    36052
    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
    36053
    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
    36054
    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
    36055
    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
    36056
    RTO
    CHEMBL897
    DB01032
    ZINC000000001982    		 12 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
    36057
    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
    36058
    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
    36059
    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
    36060
    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
    36061
    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
    36062
    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
    36063
    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
    36064
    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
    36065
    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
    36066
    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
    36067
    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
    36068
    RU    		 13 Ru InChI=1S/Ru/q+3;
    BPEVHDGLPIIAGH-UHFFFAOYSA-N    		 [Ru+3] RUTHENIUM ION
    36069
    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)
    36070
    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+)
    36071
    RU2    		 2 C H10 O6 Ru InChI=1S/CO.5H2O.Ru/c1-2;
    ;;;;;/h;5*1H2;/q+1;;;;;;+
    5;
    XGGVDGPXQXWURT-UHFFFAOYSA-N    		 C(#[O+])[Ru]([OH2+])([OH2+])([OH2+])([OH
    2+])[OH2+]; [OH2+][Ru]([OH2+])([OH2+])([
    OH2+])([OH2+])C#[O+]    		 pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
    36072
    RU3    		 0 C2 H18 N8 O5 Ru2 InChI=1S/2CH2O2.8H2N.O.2R
    u/c2*2-1-3;;;;;;;;;;;/h2*
    1H,(H,2,3);8*1H2;;;/q;;8*
    -1;;2*+5/p-2;
    NJIATLYSFWLYKK-UHFFFAOYSA-L    		 N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=
    O; C(=O)O[Ru](N)(N)(N)(N)O[Ru](N)(N)(N)(
    N)OC=O; N[Ru](N)(N)(N)(OC=O)O[Ru](N)(N)(
    N)(N)OC=O    		 ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
    36073
    RU4
    CHEMBL1308561
    ZINC000001387541    		 3 C11 H11 N3 O2 S InChI=1S/C11H11N3O2S/c1-2
    -12-11(15)16-9-5-3-8(4-6-
    9)10-7-17-14-13-10/h3-7H,
    2H2,1H3,(H,12,15);
    VSHNRASUUBQGMG-UHFFFAOYSA-N    		 CCNC(=O)Oc1ccc(cc1)c2csnn2; N(C(Oc1ccc(c
    c1)c2nnsc2)=O)CC    		 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate
    36074
    RU5
    CHEMBL179583
    ZINC000003815901    		 1 C20 H14 Cl N3 O2 InChI=1S/C20H14ClN3O2/c21
    -14-4-8-16(9-5-14)26-15-6
    -1-12(2-7-15)20-23-17-10-
    3-13(19(22)25)11-18(17)24
    -20/h1-11H,(H2,22,25)(H,2
    3,24);
    UXGJAOIJSROTTN-UHFFFAOYSA-N    		 Clc4ccc(Oc3ccc(c2nc1ccc(cc1n2)C(=O)N)cc3
    )cc4; c1cc(ccc1c2[nH]c3cc(ccc3n2)C(=O)N)
    Oc4ccc(cc4)Cl; NC(=O)c1ccc2nc([nH]c2c1)c
    3ccc(Oc4ccc(Cl)cc4)cc3    		 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
    36075
    RU6
    ZINC000263620720    		 0 C51 H81 N5 O13 InChI=1S/C51H81N5O13/c1-1
    5-38-51(10)43(56(48(61)69
    -51)22-17-16-21-55-27-36(
    53-28-55)35-19-18-20-52-2
    6-35)31(4)40(57)29(2)24-5
    0(9,63-14)45(68-47-41(58)
    37(54(11)12)23-30(3)64-47
    )32(5)42(33(6)46(60)66-38
    )67-39-25-49(8,62-13)44(5
    9)34(7)65-39/h18-20,26-34
    ,37-39,41-45,47,58-59H,15
    -17,21-25H2,1-14H3/t29-,3
    0-,31+,32+,33-,34+,37+,38
    -,39+,41-,42+,43-,44+,45-
    ,47+,49-,50-,51-/m1/s1;
    LSUFMKOMGWIEMZ-IBNZHXLDSA-N    		 O=C6OC(CC)C3(OC(=O)N(CCCCn1cc(nc1)c2cccn
    c2)C3C(C(=O)C(C)CC(OC)(C)C(OC4OC(C)CC(N(
    C)C)C4O)C(C(OC5OC(C(O)C(OC)(C5)C)C)C6C)C
    )C)C; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)
    [C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](
    C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)
    C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O
    4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc
    (nc5)c6cccnc6)C; 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)(C[C@@H](C)C
    (=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc
    6)C(=O)O[C@]14C)OC; CC[CH]1OC(=O)[CH](C)
    [CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[
    CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(
    C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]4N(CC
    CCn5cnc(c5)c6cccnc6)C(=O)O[C]14C)OC; CCC
    1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3C
    C(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)
    C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6c
    ccnc6)C    		 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHOXY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYRIDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADECAHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANOSIDE;
    (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE
    36076
    RU7    		 5 C10 H14 Cl2 Ru InChI=1S/C10H14.2ClH.Ru/c
    1-8(2)10-6-4-9(3)5-7-10;;
    ;/h4-8H,1-3H3;2*1H;/q;;;+
    2/p-2;
    UCXDWSTYBSBFFB-UHFFFAOYSA-L    		 CC(C)C|12=C3|[Ru]|4|5|6|1(Cl)(Cl)|C(=C2|
    4)C|5(=C3|6)C; CC(C)C12=[CH]3[Ru]1456([C
    H]2=[CH]4C5(=[CH]63)C)(Cl)Cl; Cl[Ru]6543
    2(Cl)C1=C6C5(=C4C3=C12C(C)C)C    		 PARA-CYMENE RUTHENIUM CHLORIDE
    36077
    RU8    		 5 C34 H26 I N7 O Ru InChI=1S/C14H10IN3O.2C10H
    8N2.Ru/c15-8-12(19)18-11-
    7-9-3-1-5-16-13(9)14-10(1
    1)4-2-6-17-14;2*1-3-7-11-
    9(5-1)10-6-2-4-8-12-10;/h
    1-7H,8H2,(H,18,19);2*1-8H
    ;/q;;;+2;
    IMVNBPJSKRZLRT-UHFFFAOYSA-N    		 ICC(=O)Nc1cc7c6c2c1cccn2[Ru+2]%105(n3ccc
    cc3c4ccccn45)(n6ccc7)n8ccccc8c9ccccn9%10
    ; [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6c
    cccc6c7ccccn|27)|n8cccc9cc(NC(=O)CI)c%10
    cccn|3c%10c89; c1c2c3c4c(c1NC(=O)CI)C=CC
    =[N]4[Ru+2]56([N]3=CC=C2)([N]7=C(C=CC=C7
    )C8=[N]5C=CC=C8)[N]9=C(C=CC=C9)C1=CC=CC=
    [N]61    		 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]ruthenium(2+)
    36078
    RU9
    CHEMBL367263
    ZINC000013612095    		 1 C20 H15 N3 O3 InChI=1S/C20H15N3O3/c21-1
    9(25)13-6-9-17-18(10-13)2
    3-20(22-17)12-4-7-15(8-5-
    12)26-16-3-1-2-14(24)11-1
    6/h1-11,24H,(H2,21,25)(H,
    22,23);
    PMCFOCQQFLSWEU-UHFFFAOYSA-N    		 c1cc(cc(c1)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)
    C(=O)N)O; NC(=O)c1ccc2nc([nH]c2c1)c3ccc(
    Oc4cccc(O)c4)cc3; O=C(c3ccc4nc(c2ccc(Oc1
    cccc(O)c1)cc2)nc4c3)N    		 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
    36079
    RUA    		 2 C32 H56 N6 Ru InChI=1S/C12H20N2.2C10H18
    N2.Ru/c1-9-3-5-13-11(7-9)
    12-8-10(2)4-6-14-12;2*1-3
    -7-11-9(5-1)10-6-2-4-8-12
    -10;/h3,10-12H,4-8H2,1-2H
    3;2*9-10H,1-8H2;/q3*-2;+6
    /t10-,11?,12?;2*9-,10?;/m
    011./s1;
    YAYKSGBDMCLSRX-YMKCNCASSA-N    		 C[CH]1CCN2[CH](C1)[CH]3CC(=CCN3[Ru]245(N
    6CCCC[CH]6[CH]7CCCCN47)N8CCCC[CH]8[CH]9C
    CCCN59)C; C[C@H]1CCN2[C@@H](C1)[C@@H]3CC
    (=CCN3[Ru]245(N6CCCC[C@@H]6[C@@H]7CCCCN4
    7)N8CCCC[C@@H]8[C@H]9CCCCN59)C; CC1CCN2C
    (C1)C3CC(=CCN3[Ru]245(N6CCCCC6C7N4CCCC7)
    N8CCCCC8C9N5CCCC9)C; N92C(C1N(CCC(C1)C)[
    Ru]258(N3CCCCC3C4N5CCCC4)N6CCCCC6C7N8CCC
    C7)CC(=CC9)C    		 (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
    36080
    RUB    		 70 C5 H12 O11 P2 InChI=1S/C5H12O11P2/c6-3(
    1-15-17(9,10)11)5(8)4(7)2
    -16-18(12,13)14/h3,5-6,8H
    ,1-2H2,(H2,9,10,11)(H2,12
    ,13,14)/t3-,5-/m1/s1;
    YAHZABJORDUQGO-NQXXGFSBSA-N    		 C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O
    )(O)O; O[CH](CO[P](O)(O)=O)[CH](O)C(=O)C
    O[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(=O)CO
    P(=O)(O)O; C(C(C(C(=O)COP(=O)(O)O)O)O)OP
    (=O)(O)O; O[C@H](CO[P](O)(O)=O)[C@@H](O)
    C(=O)CO[P](O)(O)=O    		 RIBULOSE-1,5-DIPHOSPHATE
    36081
    RUC    		 2 C6 H6 Ru InChI=1S/C6H6.Ru/c1-2-4-6
    -5-3-1;/h1-6H;;
    BFWXATGPNNYZKL-UHFFFAOYSA-N    		 [CH]12=[CH]3[Ru]1456[CH]2=[CH]4[CH]5=[CH
    ]63; [Ru].C1=CC=CC=C1    		 (eta6-benzene)ruthenium
    36082
    RUD    		 7 C16 H24 Cl2 N3 O2 P Ru InChI=1S/C10H12O2.C6H12N3
    P.2ClH.Ru/c1-8-2-4-9(5-3-
    8)6-7-10(11)12;1-7-2-9-3-
    8(1)5-10(4-7)6-9;;;/h2-5H
    ,6-7H2,1H3,(H,11,12);1-6H
    2;2*1H;/q;;;;+1/p-1;
    UZIJOIXYBLAWLW-UHFFFAOYSA-M    		 [Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)cc
    c(cc1)CCC(=O)O; Cc1ccc(cc1)CCC(=O)O.C1N2
    CN3CN1C[P](C2)(C3)[Ru](Cl)Cl; Cc1ccc(CCC
    (O)=O)cc1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4    		 [ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2
    36083
    RUE
    CHEMBL4216076    		 2 C18 H18 N2 O6 InChI=1S/C18H18N2O6/c21-1
    6(19-26)11-20(9-12-3-1-5-
    14(7-12)17(22)23)10-13-4-
    2-6-15(8-13)18(24)25/h1-8
    ,26H,9-11H2,(H,19,21)(H,2
    2,23)(H,24,25);
    KHSBLMDTVROJFV-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)CN(Cc2cccc(c2)C(=O)O)C
    C(=O)NO; ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2
    cccc(c2)C(O)=O    		 3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid;
    3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid;
    MWT-S-270;
    CHEMBL4216076
    36084
    RUF
    CHEMBL1235760
    ZINC000004815853    		 4 C18 H21 Cl N6 O2 InChI=1S/C18H21ClN6O2/c1-
    22-15-14(16(26)23(2)18(22
    )27)25(11-12-5-3-4-6-13(1
    2)19)17(21-15)24-9-7-20-8
    -10-24/h3-6,20H,7-11H2,1-
    2H3;
    PDZWWGBRZISNRL-UHFFFAOYSA-N    		 Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4
    CCNCC4; CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4c
    cccc4Cl)c2C1=O; CN1c2c(n(c(n2)N3CCNCC3)C
    c4ccccc4Cl)C(=O)N(C1=O)C    		 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione
    36085
    RUG
    CHEMBL602068
    ZINC000045368693    		 1 C9 H15 N3 O6 InChI=1S/C9H15N3O6/c13-2-
    4-1-12(11-10-4)9-8(17)7(1
    6)6(15)5(3-14)18-9/h1,5-9
    ,13-17H,2-3H2/t5-,6-,7+,8
    -,9-/m1/s1;
    BHGZOVXPACYZLI-SYHAXYEDSA-N    		 c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)CO; OC[CH]1O[CH]([CH](O)[CH]
    (O)[CH]1O)n2cc(CO)nn2; OC[C@H]1O[C@H]([C
    @H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2; n1n
    n(cc1CO)C2OC(C(O)C(O)C2O)CO; c1c(nnn1C2C
    (C(C(C(O2)CO)O)O)O)CO    		 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-beta-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-D-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole;
    1-glucosyl-4-(hydroxymethyl)-1H-1,2,3-triazole
    36086
    RUH    		 0 C16 H22 Cl N2 Ru InChI=1S/C14H10.C2H6N2.Cl
    H.Ru/c1-2-6-12-10-14-8-4-
    3-7-13(14)9-11(12)5-1;3-1
    -2-4;;/h1-2H,5-6,9-10H2;3
    -4H,1-2H2;1H;/q;-2;;+3/p-
    1;
    GYWLGEANONYPCA-UHFFFAOYSA-M    		 C1C[N][Ru]23456([N]1)(C7=C2C38=C4(C5=C67
    )CC9=C(C8)CC=CC9)Cl; NCCN.Cl[Ru].C1C=CCC
    2=C1CC3=C(C2)C=CC=C3; [Ru]493215(C=68C1=
    C2C3=C4C5=6CC=7CC=CCC=7C8)(NCCN9)Cl    		 (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl
    36087
    RUI    		 1 C18 H7 N2 O2 Ru InChI=1S/C12H7N2O.C5H.CO.
    Ru/c15-12-10-4-3-8-2-1-6-
    13-11(8)9(10)5-7-14-12;1-
    2-4-5-3-1;1-2;/h1-4,6-7H,
    (H,14,15);1H;;;
    KWEXAKARNWEITR-UHFFFAOYSA-N    		 c1cc2c3c4c1C=CC=[N]4[Ru]5678(C3=CNC2=O)(
    C9=C5[C]6C7=C89)C#O; [Ru]|1|2|3|45(|[C-]
    #[O+])(|C6C|1=C|2C|3=C|46)|n7cccc8ccc9c(
    =O)[nH]cc5c9c78    		 Cyclopentadienyl(carbon monoxide)(7-oxo-7,10-dihydro-1,8-phenanthrolin-10-yl-kappa~2~C~10~,N~1~)ruthenium
    36088
    RUJ
    ZINC000098209380    		 1 C7 H17 N2 O2 InChI=1S/C7H16N2O2/c1-8(9
    (2,3)4)6-5-7(10)11/h5-6H2
    ,1-4H3/p+1;
    NXHYIEABELXCMM-UHFFFAOYSA-O    		 O=C(O)CCN([N+](C)(C)C)C; CN(CCC(O)=O)[N+
    ](C)(C)C; CN(CCC(=O)O)[N+](C)(C)C    		 3-(1,1,1,2-TETRAMETHYLHYDRAZIN-1-IUM-2-YL)PROPANOATE
    36089
    RUL    		 0 C64 H44 N14 Ru2 InChI=1S/C24H12N6.4C10H8N
    2.2Ru/c1-5-13-17(25-9-1)1
    8-14(6-2-10-26-18)22-21(1
    3)29-23-15-7-3-11-27-19(1
    5)20-16(24(23)30-22)8-4-1
    2-28-20;4*1-3-7-11-9(5-1)
    10-6-2-4-8-12-10;;/h1-12H
    ;4*1-8H;;/q;;;;;2*+2;
    CUPZTUKKQZECGK-UHFFFAOYSA-N    		 C1=CC=[N]2C(=C1)C3=CC=CC=[N]3[Ru+2]245([
    N]6=C7C(=CC=C6)c8c(nc9c1c2c3c(c9n8)C=CC=
    [N]3[Ru+2]36([N]2=CC=C1)([N]1=C(C=CC=C1)
    C1=[N]3C=CC=C1)[N]1=C(C=CC=C1)C1=[N]6C=C
    C=C1)C1=CC=C[N]4=C17)[N]1=CC=CC=C1C1=CC=
    CC=[N]51; n1c%13c(nc4c1c2cccn%11c2c3n(cc
    cc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8c
    cccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13
    cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16c
    cccn%16%17)n%18ccccc%18c%19ccccn%19%20;
    [Ru++]|1|2|3(|n4ccccc4c5ccccn|15)(|n6ccc
    cc6c7ccccn|27)|n8cccc9c8c%10n|3cccc%10c%
    11nc%12c%13cccn%14|[Ru++]|%15|%16(|n%17c
    cccc%17c%18ccccn|%15%18)(|n%19ccccc%19c%
    20ccccn|%16%20)|n%21cccc(c%21c%13%14)c%1
    2nc9%11    		 tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
    36090
    RUM
    CHEMBL1235761
    ZINC000058638406    		 4 C17 H18 Br N5 O InChI=1S/C17H18BrN5O/c18-
    15-9-21-17(22-7-3-6-14(20
    )11-22)23(16(15)24)10-13-
    5-2-1-4-12(13)8-19/h1-2,4
    -5,9,14H,3,6-7,10-11,20H2
    /t14-/m1/s1;
    GGCILSXUAHLDMF-CQSZACIVSA-N    		 c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)B
    r)C#N; c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[
    C@H](C3)N)Br)C#N; N[CH]1CCCN(C1)C2=NC=C(
    Br)C(=O)N2Cc3ccccc3C#N; N[C@@H]1CCCN(C1)
    C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N; N#Cc1ccc
    cc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2    		 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
    36091
    RUN
    CHEMBL326473    		 4 C38 H46 N4 O5 InChI=1S/C38H46N4O5/c1-25
    (2)34(42-38(46)47-24-29-1
    8-12-7-13-19-29)37(45)41-
    31(21-28-16-10-6-11-17-28
    )33(43)22-30(20-27-14-8-5
    -9-15-27)36-39-23-32(40-3
    6)35(44)26(3)4/h5-19,23,2
    5-26,30-31,33-34,43H,20-2
    2,24H2,1-4H3,(H,39,40)(H,
    41,45)(H,42,46)/t30-,31+,
    33+,34+/m1/s1;
    RQAVEWKEUKIFLD-LVPKLHHISA-N    		 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]
    (Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4
    [nH]c(cn4)C(=O)C(C)C; O=C(OCc1ccccc1)NC(
    C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3cc
    ccc3)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1
    ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C
    (C)C)O)NC(=O)OCc4ccccc4; CC(C)[C@@H](C(=
    O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccc
    cc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4c
    cccc4; CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N
    [CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4
    [nH]c(cn4)C(=O)C(C)C    		 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE;
    SB206343
    36092
    RUO    		 0 O Ru3 InChI=1S/O.3Ru;
    VRRCAPVAMMGJAC-UHFFFAOYSA-N    		 O([Ru])([Ru])[Ru]; [Ru][O]([Ru])[Ru] oxo-centered triruthenium cluster
    36093
    RUP    		 1 C29 H37 N5 O2 InChI=1S/C29H37N5O2/c30-2
    6(31)24-8-4-7-20(14-24)15
    -25(27(35)32-10-9-19-5-2-
    1-3-6-19)33-28(36)34-29-1
    6-21-11-22(17-29)13-23(12
    -21)18-29/h1-8,14,21-23,2
    5H,9-13,15-18H2,(H3,30,31
    )(H,32,35)(H2,33,34,36)/t
    21-,22+,23-,25-,29-/m1/s1;
    QYKLXCYULDLMPX-ZEFMGYOLSA-N    		 c1ccc(cc1)CCNC(=O)C(Cc2cccc(c2)C(=N)N)NC
    (=O)NC34CC5CC(C3)CC(C5)C4; NC(=N)c1cccc(
    C[CH](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)N
    CCc5ccccc5)c1; NC(=N)c1cccc(C[C@@H](NC(=
    O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5
    )c1; c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2
    )C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4; O=C
    (NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)
    C4)Cc5cc(C(=[N@H])N)ccc5    		 (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHENETHYL-PROPIONAMIDE
    36094
    RUQ    		 1 Cu3 H S2 InChI=1S/3Cu.H2S.S/h;;;1H
    2;/q;;+1;;+1/p-1;
    GESPGIVOECOYJT-UHFFFAOYSA-M    		 S[Cu][S+]([Cu])[Cu] (dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper
    36095
    RUR    		 3 C34 H36 N4 O4 Ru InChI=1S/C34H38N4O4.Ru/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H4,35,36,37,38,39,40,
    41,42);/q;+2/p-2/b25-13-,
    26-13-,27-14-,28-15-,29-1
    4-,30-15-,31-16-,32-16-;;
    UBGGULWHFXPIQZ-RGGAHWMASA-L    		 CCC1=C(C)C2=N3|[Ru]45|N6=C(C=c7n4c(=C2)c
    (C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C
    )c8CC)CCC(O)=O; CCc1c(c2n3c1C=C4C(=C(C5=
    [N]4[Ru]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(
    =O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C; CCc1c
    (c2n3c1C=C4C(=C(C5=[N]4[Ru@@]36[N]7=C(C=
    C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)
    C)CCC(=O)O)C)C; O=C(O)CCC1=C(C2=Cc7c(c(c
    6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n6
    7)CCC(=O)O)C)C(=C8CC)C)C)CC)C    		 [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium;
    MESOPORPHYRIN IX CONTAINING RU
    36096
    RUS    		 0 C9 H13 N2 O8 P Se InChI=1S/C9H13N2O8PSe/c12
    -5-1-2-11(9(21)10-5)8-7(1
    4)6(13)4(19-8)3-18-20(15,
    16)17/h1-2,4,6-8,13-14H,3
    H2,(H,10,12,21)(H2,15,16,
    17)/t4-,6-,7-,8-/m1/s1;
    OOOIYMZGLXSVKX-XVFCMESISA-N    		 C1=CN(C(=NC1=O)[SeH])[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H]
    (O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=
    O)N=C2[SeH]; O=P(O)(O)OCC2OC(N1C(=NC(=O)
    C=C1)[SeH])C(O)C2O; C1=CN(C(=NC1=O)[SeH]
    )C2C(C(C(O2)COP(=O)(O)O)O)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)N=C
    2[SeH]    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one
    36097
    RUT
    CHEMBL226335
    DB01698
    ZINC000004096846    		 4 C27 H30 O16 InChI=1S/C27H30O16/c1-8-1
    7(32)20(35)22(37)26(40-8)
    39-7-15-18(33)21(36)23(38
    )27(42-15)43-25-19(34)16-
    13(31)5-10(28)6-14(16)41-
    24(25)9-2-3-11(29)12(30)4
    -9/h2-6,8,15,17-18,20-23,
    26-33,35-38H,7H2,1H3/t8-,
    15+,17-,18+,20+,21-,22+,2
    3+,26+,27-/m0/s1;
    IKGXIBQEEMLURG-NVPNHPEKSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C
    @@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(
    Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O
    )O)O)O; C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](
    OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5
    )[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]
    (O)[C@H]1O; CC1C(C(C(C(O1)OCC2C(C(C(C(O2
    )OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)
    O)O)O)O)O)O)O; C[CH]1O[CH](OC[CH]2O[CH](
    OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5
    )[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]
    1O; O=C3C(OC1OC(C(O)C(O)C1O)COC2OC(C)C(O
    )C(O)C2O)=C(Oc4cc(O)cc(O)c34)c5ccc(O)c(O
    )c5    		 RUTIN;
    2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
    36098
    RUU    		 14 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4-,5+/m0/s1;
    LQXVFWRQNMEDEE-VAYJURFESA-N    		 OC[C@@]1(O)OC[C@H](O)[C@@H]1O; OCC1(O)OC
    C(O)C1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)
    OC[CH](O)[CH]1O; C1[C@@H]([C@@H]([C@](O1
    )(CO)O)O)O    		 alpha-L-ribulofuranose;
    alpha-L-ribulose;
    L-ribulose;
    ribulose
    36099
    RUV
    ZINC000000030082    		 1 C11 H11 N5 O2 InChI=1S/C11H11N5O2/c1-8(
    17)14-10-4-2-9(3-5-10)11(
    18)15-16-6-12-13-7-16/h2-
    7H,1H3,(H,14,17)(H,15,18);
    AGTLIJXMGDFIBI-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)C(=O)Nn2cnnc2; N(C(C)=O
    )c1ccc(cc1)C(=O)Nn2cnnc2    		 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide
    36100
    RUW    		 5 C20 H36 N6 O InChI=1S/C20H36N6O/c1-5-7
    -8-9-10-11-12-21-18-17-19
    (26(14-22-17)15(3)4)25-20
    (24-18)23-16(6-2)13-27/h1
    4-16,27H,5-13H2,1-4H3,(H2
    ,21,23,24,25)/t16-/m1/s1;
    PBCJJKFPGZLSLZ-MRXNPFEDSA-N    		 CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C
    )C; CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc1
    2)C(C)C; CCCCCCCCNc1c2c(nc(n1)N[C@H](CC)
    CO)n(cn2)C(C)C; CCCCCCCCNc1c2c(nc(n1)NC(
    CC)CO)n(cn2)C(C)C    		 (2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    36101
    RUX    		 2 C29 H24 N4 O5 Ru InChI=1S/C14H11N4.C14H13O
    4.CO.Ru/c1-9-17-13-6-5-10
    (8-11(13)14(15)18-9)12-4-
    2-3-7-16-12;1-16-11-8-5-9
    -12(17-2)13(11)18-14(15)1
    0-6-3-4-7-10;1-2;/h2-4,6-
    8H,1H3,(H2,15,17,18);3-9H
    ,1-2H3;;;
    AOUPQUZYXKBCEC-UHFFFAOYSA-N    		 O=C(Oc1c(OC)cccc1OC)C2(C=CC=C2)[Ru]5([C-
    ]#[O+])n6c(c4cc3c(nc(nc3cc45)C)N)cccc6;
    COc1cccc(OC)c1OC(=O)C2([Ru]3(|[C-]#[O+])
    |n4ccccc4c5cc6c(N)nc(C)nc6cc35)C=CC=C2;
    Cc1nc2cc3c(cc2c(n1)N)C4=CC=CC=[N]4[Ru]3(
    [C-]#[O+])C5(C=CC=C5)C(=O)Oc6c(cccc6OC)O
    C    		 [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium
    36102
    RUY
    CHEMBL1330631
    ZINC000000322796    		 3 C7 H12 N4 O InChI=1S/C7H12N4O/c8-6-7(
    10-12-9-6)11-4-2-1-3-5-11
    /h1-5H2,(H2,8,9);
    RVSIGDHRHURXCQ-UHFFFAOYSA-N    		 C1CCN(CC1)c2c(non2)N; Nc1nonc1N2CCCCC2;
    N2(c1nonc1N)CCCCC2    		 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine
    36103
    RUZ    		 1 C16 H23 N5 O9 S InChI=1S/C16H23N5O9S/c17-
    8-1-7(3-22)2-10-12(8)21(6
    -19-10)16-14(25)13(24)11(
    30-16)5-29-31(27,28)20-15
    (26)9(18)4-23/h1-2,6,9,11
    ,13-14,16,22-25H,3-5,17-1
    8H2,(H,20,26)/t9-,11+,13+
    ,14+,16+/m0/s1;
    YZMBOMBSTSCXHY-LMOQKQACSA-N    		 N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23; N[C@@
    H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C
    @H](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](CO)N)O)O)CO;
    c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=
    O)NC(=O)C(CO)N)O)O)CO    		 [(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-oxidanyl-propanoyl]sulfamate;
    SerS7HMDDA
    36104
    RV0    		 1 C20 H18 Cl N3 O3 S InChI=1S/C20H18ClN3O3S/c1
    -2-20(12-23-28(26,27)18-8
    -7-14(21)9-16(18)20)19(25
    )24-17-11-22-10-13-5-3-4-
    6-15(13)17/h3-11,23H,2,12
    H2,1H3,(H,24,25)/t20-/m1/
    s1;
    MYVKMPCLLUQWHY-HXUWFJFHSA-N    		 CC[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)N
    c3cncc4ccccc34; CC[C@]1(CN[S](=O)(=O)c2c
    cc(Cl)cc12)C(=O)Nc3cncc4ccccc34; CCC1(CN
    S(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc
    cc4; Clc1ccc2c(c1)C(CNS2(=O)=O)(CC)C(=O)
    Nc1cncc2ccccc21; CC[C@]1(CNS(=O)(=O)c2c1
    cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    36105
    RV1
    CHEMBL3414693    		 3 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c11-
    8-3-5-9(6-4-8)16(14,15)12
    -10(13)7-1-2-7/h3-7H,1-2,
    11H2,(H,12,13);
    KTKSMAGLIAHVSM-UHFFFAOYSA-N    		 O=S(=O)(NC(=O)C1CC1)c2ccc(N)cc2; c1cc(cc
    c1N)S(=O)(=O)NC(=O)C2CC2; Nc1ccc(cc1)[S]
    (=O)(=O)NC(=O)C2CC2    		 N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
    36106
    RV2
    CHEMBL4210355    		 2 C19 H13 Cl N2 O5 InChI=1S/C19H13ClN2O5/c20
    -13-4-5-16(15(9-13)19(25)
    26)22-18(24)17(23)21-14-3
    -1-2-11(8-14)12-6-7-27-10
    -12/h1-10H,(H,21,23)(H,22
    ,24)(H,25,26);
    MSFCICRWSXXZFO-UHFFFAOYSA-N    		 OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)
    c3cocc3; c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc
    2C(=O)O)Cl)c3ccoc3    		 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid;
    5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid;
    TM5484;
    CHEMBL4210355
    36107
    RV3    		 1 C18 H14 N4 O3 InChI=1S/C18H14N4O3/c23-1
    7(10-5-6-14-15(7-10)21-9-
    20-14)19-8-12-11-3-1-2-4-
    13(11)22-16(12)18(24)25/h
    1-7,9,22H,8H2,(H,19,23)(H
    ,20,21)(H,24,25);
    ZBKHDPZXZUDEDP-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc
    4c(c3)nc[nH]4; OC(=O)c1[nH]c2ccccc2c1CNC
    (=O)c3ccc4[nH]cnc4c3; O=C(O)c1[NH]c2cccc
    c2c1CNC(=O)c1ccc2[NH]cnc2c1    		 3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
    36108
    RV4
    ZINC000019633913    		 3 C13 H18 N2 O2 InChI=1S/C13H18N2O2/c1-11
    (16)14-13-4-2-12(3-5-13)1
    0-15-6-8-17-9-7-15/h2-5H,
    6-10H2,1H3,(H,14,16);
    KFRGDVNNAPFDCF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(CN2CCOCC2)cc1; CC(=O)Nc1ccc
    (cc1)CN2CCOCC2; N(C(C)=O)c1ccc(cc1)CN2CC
    OCC2    		 N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide
    36109
    RV5
    CHEMBL2325198
    ZINC000095581007    		 1 C14 H17 N5 O2 S InChI=1S/C14H17N5O2S/c20-
    13(19-6-2-1-3-7-19)9-15-1
    4(21)16-10-4-5-11-12(8-10
    )22-18-17-11/h4-5,8H,1-3,
    6-7,9H2,(H2,15,16,21);
    MYTRGTBDVGKKRO-UHFFFAOYSA-N    		 O=C(NCC(=O)N1CCCCC1)Nc2ccc3nnsc3c2; c1cc
    2c(cc1NC(=O)NCC(=O)N3CCCCC3)snn2    		 N-1,2,3-Benzothiadiazol-6-yl-N'-[2-oxo-2-(1-piperidinyl)ethyl]urea also called unc-2327;
    1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxidanylidene-2-piperidin-1-yl-ethyl)urea
    36110
    RV6
    CHEMBL518813
    ZINC000040393343    		 6 C23 H27 N7 O InChI=1S/C23H27N7O/c1-4-1
    7(13-31)27-23-28-21(20-22
    (29-23)30(14-25-20)15(2)3
    )26-18-10-8-16(9-11-18)19
    -7-5-6-12-24-19/h5-12,14-
    15,17,31H,4,13H2,1-3H3,(H
    2,26,27,28,29)/t17-/m1/s1;
    CWYPIRLIVVXCBY-QGZVFWFLSA-N    		 CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4n
    cn(C(C)C)c4n1; CCC(CO)Nc1nc(c2c(n1)n(cn2
    )C(C)C)Nc3ccc(cc3)c4ccccn4; CC[C@H](CO)N
    c1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccc
    cn4; CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3
    )c4ncn(C(C)C)c4n1    		 (2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
    36111
    RV7    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c1-2-3(
    7)4(8)5(9)6(10)11-2/h2-6,
    8-10H,7H2,1H3/t2-,3-,4+,5
    -,6+/m1/s1;
    RJKBJEZZABBYBA-DVKNGEFBSA-N    		 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N;
    C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]
    1N; CC1C(C(C(C(O1)O)O)O)N; C1(OC(C(C(C1O
    )O)N)C)O    		 4-amino-4,6-dideoxy-alpha-D-glucopyranose
    36112
    RV8
    ZINC000003643619    		 1 C12 H15 N3 O6 InChI=1S/C12H15N3O6/c16-1
    0-13(1-7-4-19-7)11(17)15(
    3-9-6-21-9)12(18)14(10)2-
    8-5-20-8/h7-9H,1-6H2/t7-,
    8-,9-/m0/s1;
    OUPZKGBUJRBPGC-CIUDSAMLSA-N    		 C1[C@@H](O1)CN2C(=O)N(C(=O)N(C2=O)C[C@H]
    3CO3)C[C@H]4CO4; O=C1N(C[CH]2CO2)C(=O)N(
    C[CH]3CO3)C(=O)N1C[CH]4CO4; C1C(O1)CN2C(
    =O)N(C(=O)N(C2=O)CC3CO3)CC4CO4; O=C1N(C[
    C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]
    4CO4    		 Triglycidyl isocyanurate;
    1,3,5-tris[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
    36113
    RVA
    ZINC000095920818    		 4 C16 H12 O6 InChI=1S/C16H12O6/c17-14-
    11(15(18)19)7-4-8-12(14)2
    2-13(16(20)21)9-10-5-2-1-
    3-6-10/h1-9,17H,(H,18,19)
    (H,20,21)/b13-9-;
    GJZVTQNBNWGGSJ-LCYFTJDESA-N    		 OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2; c
    1ccc(cc1)/C=C(/C(=O)O)\Oc2cccc(c2O)C(=O)
    O; c1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O
    )O; OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/c2ccc
    cc2; O=C(O)c2cccc(O/C(C(=O)O)=C\c1ccccc1
    )c2O    		 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
    36114
    RVB
    ZINC000095920990    		 4 C13 H14 O6 InChI=1S/C13H14O6/c1-7(2)
    6-10(13(17)18)19-9-5-3-4-
    8(11(9)14)12(15)16/h3-7,1
    4H,1-2H3,(H,15,16)(H,17,1
    8)/b10-6-;
    JVNCGLFIPFSTSG-POHAHGRESA-N    		 CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O; CC(C
    )\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O; O=C(O)
    c1cccc(O/C(C(=O)O)=C\C(C)C)c1O; CC(C)C=C
    (C(=O)O)Oc1cccc(c1O)C(=O)O; CC(C)/C=C(/C
    (=O)O)\Oc1cccc(c1O)C(=O)O    		 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
    36115
    RVC
    ZINC000095920672    		 4 C13 H12 O6 InChI=1S/C13H12O6/c14-11-
    8(12(15)16)2-1-3-9(11)19-
    10(13(17)18)6-7-4-5-7/h1-
    3,6-7,14H,4-5H2,(H,15,16)
    (H,17,18)/b10-6-;
    RBBOJHGNWUPRCK-POHAHGRESA-N    		 c1cc(c(c(c1)O/C(=C\C2CC2)/C(=O)O)O)C(=O)
    O; OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/C2CC2;
    c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)C(=O)O;
    OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2; O=C
    (O)c2c(O)c(O\C(=C/C1CC1)C(=O)O)ccc2    		 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
    36116
    RVD
    ZINC000095921036    		 4 C12 H12 O6 InChI=1S/C12H12O6/c1-2-4-
    9(12(16)17)18-8-6-3-5-7(1
    0(8)13)11(14)15/h3-6,13H,
    2H2,1H3,(H,14,15)(H,16,17
    )/b9-4-;
    NMNSLXCRMLAOLT-WTKPLQERSA-N    		 CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O; CCC=
    C(Oc1cccc(C(O)=O)c1O)C(O)=O; CCC=C(C(=O)
    O)Oc1cccc(c1O)C(=O)O; O=C(O)c1cccc(O/C(C
    (=O)O)=C\CC)c1O; CC\C=C(/Oc1cccc(C(O)=O)
    c1O)C(O)=O    		 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
    36117
    RVE
    ZINC000087613188    		 2 C10 H8 O6 InChI=1S/C10H8O6/c1-5(9(1
    2)13)16-7-4-2-3-6(8(7)11)
    10(14)15/h2-4,11H,1H2,(H,
    12,13)(H,14,15);
    RFJWXQPFGYFIBS-UHFFFAOYSA-N    		 O=C(O)c1cccc(O/C(C(=O)O)=C)c1O; C=C(C(=O
    )O)Oc1cccc(c1O)C(=O)O; OC(=O)C(=C)Oc1ccc
    c(C(O)=O)c1O    		 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
    36118
    RVF    		 1 C18 H14 N4 O4 InChI=1S/C18H14N4O4/c23-1
    6(9-5-6-13-14(7-9)22-18(2
    6)21-13)19-8-11-10-3-1-2-
    4-12(10)20-15(11)17(24)25
    /h1-7,20H,8H2,(H,19,23)(H
    ,24,25)(H2,21,22,26);
    XGVGMKBKRWQGTN-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc
    4c(c3)nc([nH]4)O; OC(=O)c1[nH]c2ccccc2c1
    CNC(=O)c3ccc4[nH]c(O)nc4c3; O=C(O)c1[NH]
    c2ccccc2c1CNC(=O)c1cc2nc(O)[NH]c2cc1    		 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
    36119
    RVG    		 0 C8 H16 O5 InChI=1S/C8H16O5/c1-4-5(9
    )6(11-2)7(12-3)8(10)13-4/
    h4-10H,1-3H3/t4-,5-,6+,7-
    ,8-/m1/s1;
    SXWBIRCAXZNEGK-JAJWTYFOSA-N    		 OC1C(OC)C(OC)C(OC1C)O; CC1C(C(C(C(O1)O)O
    C)OC)O; CO[CH]1[CH](O)O[CH](C)[CH](O)[CH
    ]1OC; CO[C@H]1[C@H](O)O[C@H](C)[C@@H](O)
    [C@@H]1OC; C[C@@H]1[C@H]([C@@H]([C@H]([C
    @@H](O1)O)OC)OC)O    		 6-deoxy-2,3-di-O-methyl-beta-D-glucopyranose
    36120
    RVH
    ZINC000036579810    		 6 C18 H16 N4 O2 InChI=1S/C18H16N4O2/c1-11
    (22-10-12-6-2-3-7-13(12)1
    7(22)24)16(23)21-18-19-14
    -8-4-5-9-15(14)20-18/h2-9
    ,11H,10H2,1H3,(H2,19,20,2
    1,23)/t11-/m1/s1;
    PWSSISUOJZBZFT-LLVKDONJSA-N    		 C[CH](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4cccc
    c4n3; CC(C(=O)Nc1[nH]c2ccccc2n1)N3Cc4ccc
    cc4C3=O; C[C@@H](N1Cc2ccccc2C1=O)C(=O)Nc
    3[nH]c4ccccc4n3; C[C@H](C(=O)Nc1[nH]c2cc
    ccc2n1)N3Cc4ccccc4C3=O    		 (2~{R})-~{N}-(1~{H}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanamide
    36121
    RVI
    ZINC000072177973    		 1 C29 H37 N3 O InChI=1S/C29H37N3O/c1-3-9
    -23(29(33)31-19-21-11-5-4
    -6-12-21)17-25-18-24-16-2
    2(14-15-27(24)32-28(25)30
    )26-13-8-7-10-20(26)2/h7-
    8,10,13-16,18,21,23H,3-6,
    9,11-12,17,19H2,1-2H3,(H2
    ,30,32)(H,31,33)/t23-/m1/
    s1;
    KSRGIPYZQZCBMH-HSZRJFAPSA-N    		 CCC[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O
    )NCC4CCCCC4; CCC[C@H](Cc1cc2cc(ccc2nc1N)
    c3ccccc3C)C(=O)NCC4CCCCC4; O=C(NCC1CCCCC
    1)C(CCC)Cc2cc3cc(ccc3nc2N)c4ccccc4C; CCC
    C(Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4C
    CCCC4    		 (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide;
    2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
    36122
    RVJ    		 0 C3 H10 N4 O2 InChI=1S/C3H10N4O2/c4-2(3
    (8)9)1-6-7-5/h2,6-7H,1,4-
    5H2,(H,8,9)/t2-/m0/s1;
    CPNWKFOHPKABKD-REOHCLBHSA-N    		 NC(CNNN)C(=O)O; C(C(C(=O)O)N)NNN; NNNC[C
    @H](N)C(O)=O; C([C@@H](C(=O)O)N)NNN; NNN
    C[CH](N)C(O)=O    		 3-triazan-1-yl-L-alanine
    36123
    RVK    		 3 C16 H25 N5 O14 P2 InChI=1S/C16H25N5O14P2/c1
    -30-16-12(25)10(23)7(34-1
    6)3-32-37(28,29)35-36(26,
    27)31-2-6-9(22)11(24)15(3
    3-6)21-5-20-8-13(17)18-4-
    19-14(8)21/h4-7,9-12,15-1
    6,22-25H,2-3H2,1H3,(H,26,
    27)(H,28,29)(H2,17,18,19)
    /t6-,7-,9-,10-,11-,12-,15
    -,16+/m1/s1;
    XNNSDOSOBTWHPT-DBXCYWGHSA-N    		 CO[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(
    O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O
    2)n3cnc4c3ncnc4N)O)O)O)O; CO[CH]1O[CH](C
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](
    O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O;
    CO[C@H]1O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N
    )ncnc34)[C@@H](O)[C@H]1O; COC1C(C(C(O1)C
    OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3n
    cnc4N)O)O)O)O    		 Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere;
    [[(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~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate;
    [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl hydrogen phosphate;
    J3.653.949F;
    alpha-1''-O-methyl-ADP ribose
    36124
    RVL    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c1-
    26-23(32)24(8-9-24)29-13-
    19(18-10-15(25)6-7-17(18)
    22(29)31)21(30)28-20-12-2
    7-11-14-4-2-3-5-16(14)20/
    h2-7,10-12,19H,8-9,13H2,1
    H3,(H,26,32)(H,28,30)/t19
    -/m1/s1;
    IDFXYIJLVZRFSF-LJQANCHMSA-N    		 CNC(=O)C1(CC1)N2C[C@@H](C(=O)Nc3cncc4ccc
    cc34)c5cc(Cl)ccc5C2=O; CNC(=O)C1(CC1)N2C
    C(c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5;
    CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl
    )C(=O)Nc4cncc5c4cccc5; CNC(=O)C1(CC1)N1C
    C(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21;
    CNC(=O)C1(CC1)N2C[CH](C(=O)Nc3cncc4cccc
    c34)c5cc(Cl)ccc5C2=O    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    36125
    RVM    		 0 C8 H16 O4 InChI=1S/C8H16O4/c1-5-4-6
    (10-2)7(11-3)8(9)12-5/h5-
    9H,4H2,1-3H3/t5-,6+,7-,8+
    /m1/s1;
    MRHDSSSOHRLNIT-CWKFCGSDSA-N    		 CO[C@H]1C[C@@H](C)O[C@H](O)[C@@H]1OC; CC
    1CC(C(C(O1)O)OC)OC; C1C(OC)C(OC)C(OC1C)O
    ; C[C@@H]1C[C@@H]([C@H]([C@H](O1)O)OC)OC
    ; CO[CH]1C[CH](C)O[CH](O)[CH]1OC    		 4,6-dideoxy-2,3-di-O-methyl-alpha-D-xylo-hexopyranose
    36126
    RVN
    ZINC000095920891    		 4 C17 H11 N O5 InChI=1S/C17H11NO5/c19-16
    -11(10-3-1-2-4-12(10)18-1
    6)7-9-5-6-13-15(23-8-22-1
    3)14(9)17(20)21/h1-7H,8H2
    ,(H,18,19)(H,20,21)/b11-7
    +;
    GQWXHPXXCYSHJK-YRNVUSSQSA-N    		 c1ccc2c(c1)C(=Cc3ccc4c(c3C(=O)O)OCO4)C(=
    O)N2; OC(=O)c1c(ccc2OCOc12)\C=C3\C(=O)Nc
    4ccccc34; O=C2Nc1ccccc1/C2=C\c3ccc4OCOc4
    c3C(=O)O; c1ccc2c(c1)/C(=C\c3ccc4c(c3C(=
    O)O)OCO4)/C(=O)N2; OC(=O)c1c(ccc2OCOc12)
    C=C3C(=O)Nc4ccccc34    		 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
    36127
    RVO    		 1 C13 H14 Cl N5 O InChI=1S/C13H14ClN5O/c14-
    11-12(15)17-8-18-13(11)19
    -6-3-10(7-19)20-9-1-4-16-
    5-2-9/h1-2,4-5,8,10H,3,6-
    7H2,(H2,15,17,18)/t10-/m1
    /s1;
    SILGAHKEYSAGRL-SNVBAGLBSA-N    		 c1cnccc1OC2CCN(C2)c3c(c(ncn3)N)Cl; c1cnc
    cc1O[C@@H]2CCN(C2)c3c(c(ncn3)N)Cl; Clc1c
    (ncnc1N)N1CCC(C1)Oc1ccncc1; Nc1ncnc(N2CC
    [CH](C2)Oc3ccncc3)c1Cl; Nc1ncnc(N2CC[C@H
    ](C2)Oc3ccncc3)c1Cl    		 5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
    36128
    RVP
    CHEMBL1235764
    DB14663
    ZINC000012402859    		 6 C8 H13 N4 O8 P InChI=1S/C8H13N4O8P/c9-6(
    15)7-10-2-12(11-7)8-5(14)
    4(13)3(20-8)1-19-21(16,17
    )18/h2-5,8,13-14H,1H2,(H2
    ,9,15)(H2,16,17,18)/t3-,4
    -,5-,8-/m1/s1;
    SDWIOXKHTFOULX-AFCXAGJDSA-N    		 c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)COP
    (=O)(O)O)O)O)C(=O)N; NC(=O)c1ncn(n1)[CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; O=C(
    c1ncn(n1)C2OC(C(O)C2O)COP(=O)(O)O)N; NC(
    =O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)
    [C@@H](O)[C@H]2O; c1nc(nn1C2C(C(C(O2)COP
    (=O)(O)O)O)O)C(=O)N    		 RIBAVIRIN MONOPHOSPHATE
    36129
    RVQ    		 6 C20 H22 Cl2 N8 O InChI=1S/C20H22Cl2N8O/c1-
    11(2)30-10-24-17-18(27-20
    (28-19(17)30)29-3-5-31-6-
    4-29)23-9-16-25-14-7-12(2
    1)13(22)8-15(14)26-16/h7-
    8,10-11H,3-6,9H2,1-2H3,(H
    ,25,26)(H,23,27,28);
    DPCUNIIUTMKIKJ-UHFFFAOYSA-N    		 CC(C)n1cnc2c1nc(nc2NCc3[nH]c4cc(c(cc4n3)
    Cl)Cl)N5CCOCC5; CC(C)n1cnc2c(NCc3[nH]c4c
    c(Cl)c(Cl)cc4n3)nc(nc12)N5CCOCC5    		 ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-propan-2-yl-purin-6-amine
    36130
    RVR    		 3 C18 H18 Cl N3 O3 S InChI=1S/C18H18ClN3O3S/c1
    9-12-5-6-17-14(7-12)15(9-
    21-26(17,24)25)18(23)22-1
    6-10-20-8-11-3-1-2-4-13(1
    1)16/h5-8,10,15,21H,1-4,9
    H2,(H,22,23)/t15-/m1/s1;
    HAFJUHKWFUKUJR-OAHLLOKOSA-N    		 Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2C
    CCCc21; c1cc2c(cc1Cl)[C@@H](CNS2(=O)=O)C
    (=O)Nc3cncc4c3CCCC4; c1cc2c(cc1Cl)C(CNS2
    (=O)=O)C(=O)Nc3cncc4c3CCCC4; Clc1ccc2c(c
    1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4CCCCc34
    ; Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)
    Nc3cncc4CCCCc34    		 (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    36131
    RVS    		 2 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c26-2
    0(14-5-8-15(9-6-14)23-22(
    29)24-16-10-11-16)25-19-1
    7-4-2-1-3-13(17)7-12-18(1
    9)21(27)28/h1-6,8-9,16,18
    -19H,7,10-12H2,(H,25,26)(
    H,27,28)(H2,23,24,29)/t18
    -,19+/m0/s1;
    BJZXTCJBAZHJRX-RBUKOAKNSA-N    		 c1ccc2c(c1)CCC(C2NC(=O)c3ccc(cc3)NC(=O)N
    C4CC4)C(=O)O; c1ccc2c(c1)CC[C@@H]([C@@H]
    2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O; OC
    (=O)[CH]1CCc2ccccc2[CH]1NC(=O)c3ccc(NC(=
    O)NC4CC4)cc3; O=C(NC1CC1)Nc1ccc(cc1)C(=O
    )NC1c2ccccc2CCC1C(=O)O; OC(=O)[C@H]1CCc2
    ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
    36132
    RVU
    ZINC000006657560    		 6 C20 H20 N4 O3 InChI=1S/C20H20N4O3/c1-12
    -7-8-17(27-2)16(9-12)24-1
    1-13(10-18(24)25)19(26)23
    -20-21-14-5-3-4-6-15(14)2
    2-20/h3-9,13H,10-11H2,1-2
    H3,(H2,21,22,23,26)/t13-/
    m0/s1;
    XSNQFQPVHIAZMA-ZDUSSCGKSA-N    		 Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccc
    cc4n3)OC; COc1ccc(C)cc1N2C[CH](CC2=O)C(=
    O)Nc3[nH]c4ccccc4n3; COc1ccc(C)cc1N2C[C@
    H](CC2=O)C(=O)Nc3[nH]c4ccccc4n3    		 ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide
    36133
    RVV
    CHEMBL5286019
    ZINC000008294954    		 2 C7 H9 N InChI=1S/C7H9N/c1-6-3-4-8
    -7(2)5-6/h3-5H,1-2H3;
    JYYNAJVZFGKDEQ-UHFFFAOYSA-N    		 Cc1ccnc(c1)C; Cc1cc(C)ncc1; Cc1ccnc(C)c1 2,4-dimethylpyridine
    36134
    RVW    		 1 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3-,4+,5-,
    6-/m0/s1;
    JUSMHIGDXPKSID-QYESYBIKSA-N    		 OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H
    ]1O; C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](
    O1)S)O)O)O)O; C(C1C(C(C(C(O1)S)O)O)O)O;
    OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O    		 (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol;
    thioglucose
    36135
    RVX
    ZINC000098209381    		 0 C8 H18 N O5 P InChI=1S/C8H18NO5P/c1-6(2
    )4-13-15(3,12)14-5-7(9)8(
    10)11/h6-7H,4-5,9H2,1-3H3
    ,(H,10,11)/t7-,15+/m0/s1;
    LKLIFUVJCVCJGG-NZFNHWASSA-N    		 CC(C)CO[P](C)(=O)OC[CH](N)C(O)=O; CC(C)C
    O[P@@](C)(=O)OC[C@H](N)C(O)=O; O=C(O)C(N
    )COP(=O)(OCC(C)C)C; CC(C)COP(=O)(C)OCC(C
    (=O)O)N; CC(C)CO[P@](=O)(C)OC[C@@H](C(=O
    )O)N    		 O-[methyl(2-methylpropoxy)phosphoryl]-L-serine
    36136
    RVY    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-14
    (12(19)7-13(20)15-14)8-10
    -9-18(17-16-10)11-5-3-2-4
    -6-11/h2-6,9H,7-8H2,1H3,(
    H,15,20)/t14-/m0/s1;
    JRHLMUQJOCQPQH-AWEZNQCLSA-N    		 C[C@@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3
    ; n2(c1ccccc1)cc(nn2)CC3(C(CC(N3)=O)=O)C
    ; C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O;
    C[C@@]1(Cc2cn(nn2)c3ccccc3)NC(=O)CC1=O;
    CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccccc3    		 (5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
    36137
    RVZ
    CHEMBL124345
    ZINC000013580865    		 1 C17 H12 N6 S InChI=1S/C17H12N6S/c18-8-
    12-15(11-4-2-1-3-5-11)13(
    9-19)17(23-16(12)20)24-10
    -14-21-6-7-22-14/h1-7H,10
    H2,(H2,20,23)(H,21,22);
    MUJWBVGOOQHTTJ-UHFFFAOYSA-N    		 Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#
    N; c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3
    )N)C#N    		 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile
    36138
    RW0    		 2 C24 H23 Cl N4 O5 S InChI=1S/C24H23ClN4O5S/c1
    -13-22(19-9-15(25)4-6-18(
    19)24(32)29(13)12-21(30)2
    6-2)23(31)28-20-11-27-10-
    14-8-16(35(3,33)34)5-7-17
    (14)20/h4-11,13,22H,12H2,
    1-3H3,(H,26,30)(H,28,31)/
    t13-,22-/m1/s1;
    MZGOULQVWGBQGW-MCMMXHMISA-N    		 CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(C
    l)ccc2C(=O)N(CC(=O)NC)C1C; CC1C(c2cc(ccc
    2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c
    4)S(=O)(=O)C; CNC(=O)CN1[C@H](C)[C@@H](C
    (=O)Nc2cncc3cc(ccc23)[S](C)(=O)=O)c4cc(C
    l)ccc4C1=O; C[C@@H]1[C@H](c2cc(ccc2C(=O)
    N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O
    )(=O)C; CNC(=O)CN1[CH](C)[CH](C(=O)Nc2cn
    cc3cc(ccc23)[S](C)(=O)=O)c4cc(Cl)ccc4C1=
    O    		 (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    36139
    RW1
    CHEMBL1235765
    ZINC000000331735    		 12 C10 H8 N2 InChI=1S/C10H8N2/c1-2-4-9
    (5-3-1)10-6-7-11-8-12-10/
    h1-8H;
    MKLQPIYLZMLAER-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncn2; n1ccc(nc1)c2ccccc2 4-phenylpyrimidine;
    6-phenylpyrimidine
    36140
    RW2
    ZINC000220951490    		 24 C15 H19 N2 O9 P InChI=1S/C15H19N2O9P/c1-7
    -13(18)11(9(4-16-7)6-26-2
    7(23,24)25)5-17-12-3-8(14
    (19)20)2-10(12)15(21)22/h
    4,8,17-18H,2-3,5-6H2,1H3,
    (H,19,20)(H,21,22)(H2,23,
    24,25)/t8-/m0/s1;
    VNQKGJPXVHNUEY-QMMMGPOBSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(C2)C(
    =O)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    CNC2=C(C[C@@H](C2)C(=O)O)C(=O)O)O; Cc1nc
    c(CO[P](O)(O)=O)c(CNC2=C(C[CH](C2)C(O)=O
    )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CNC2
    =C(C[C@@H](C2)C(O)=O)C(O)=O)c1O; O=C(O)C
    2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)
    O)C2    		 (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid
    36141
    RW3
    CHEMBL1213117
    ZINC000051768790    		 1 C29 H28 N10 O S InChI=1S/C29H28N10OS/c1-1
    7(40)33-29-35-22-8-7-19(1
    4-23(22)41-29)25-24-26(30
    )31-16-32-28(24)39(36-25)
    15-20-13-18-5-3-4-6-21(18
    )34-27(20)38-11-9-37(2)10
    -12-38/h3-8,13-14,16H,9-1
    2,15H2,1-2H3,(H2,30,31,32
    )(H,33,35,40);
    PROYLAOFEKHQGS-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)c3c4c(ncnc4n(n3)Cc
    5cc6ccccc6nc5N7CCN(CC7)C)N; O=C(Nc1nc2cc
    c(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc
    6N5CCN(C)CC5)C; CN1CCN(CC1)c2nc3ccccc3cc
    2Cn4nc(c5ccc6nc(NC(C)=O)sc6c5)c7c(N)ncnc
    47    		 N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide
    36142
    RW4
    CHEMBL1213118
    ZINC000058548488    		 1 C27 H26 N10 S InChI=1S/C27H26N10S/c1-35
    -8-10-36(11-9-35)25-18(12
    -16-4-2-3-5-19(16)32-25)1
    4-37-26-22(24(28)30-15-31
    -26)23(34-37)17-6-7-20-21
    (13-17)38-27(29)33-20/h2-
    7,12-13,15H,8-11,14H2,1H3
    ,(H2,29,33)(H2,28,30,31);
    UNSGOTITAWKECZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(
    N)sc6c5)c7c(N)ncnc47; CN1CCN(CC1)c2c(cc3
    ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)
    c(ncn5)N; n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)
    c34)Cc6cc7ccccc7nc6N5CCN(C)CC5    		 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    36143
    RW5    		 1 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-11
    -6-8-22(14(9-11)15-4-3-12
    (2)24-15)18(23)16-13-5-7-
    19-17(13)21-10-20-16/h3-5
    ,7,10-11,14H,6,8-9H2,1-2H
    3,(H,19,20,21)/t11-,14-/m
    0/s1;
    ZHFXJVHZUDTZGC-FZMZJTMJSA-N    		 C[C@H]1CCN([C@@H](C1)c2oc(C)cc2)C(=O)c3n
    cnc4[nH]ccc34; CC1CCN(C(C1)c1ccc(C)o1)C(
    =O)c1ncnc2[NH]ccc21; Cc1ccc(o1)[C@@H]2C[
    C@H](CCN2C(=O)c3c4cc[nH]c4ncn3)C; Cc1ccc
    (o1)C2CC(CCN2C(=O)c3c4cc[nH]c4ncn3)C; C[
    CH]1CCN([CH](C1)c2oc(C)cc2)C(=O)c3ncnc4[
    nH]ccc34    		 [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    36144
    RW6
    ZINC000022277662    		 4 C18 H19 N3 O3 S InChI=1S/C18H19N3O3S/c1-2
    3-14-7-12-13(8-15(14)24-2
    )19-17(20-18(12)22)10-21-
    5-3-16-11(9-21)4-6-25-16/
    h4,6-8H,3,5,9-10H2,1-2H3,
    (H,19,20,22);
    OKUZLQSVACVDFQ-UHFFFAOYSA-N    		 COc1cc2N=C(CN3CCc4sccc4C3)NC(=O)c2cc1OC;
    COc1cc2c(cc1OC)N=C(NC2=O)CN3CCc4c(ccs4)
    C3    		 2-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dimethoxy-3~{H}-quinazolin-4-one
    36145
    RW7    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-4-
    9-14(2)13(18)15-11-8-6-5-
    7-10(11)12(17)16(14)3/h5-
    8H,4,9H2,1-3H3,(H,15,18)/
    t14-/m0/s1;
    CNQOZARVGPMUHF-AWEZNQCLSA-N    		 CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O; N2c1cc
    ccc1C(=O)N(C)C(C)(CCC)C2=O; CCC[C@]1(C(=
    O)Nc2ccccc2C(=O)N1C)C; CCCC1(C(=O)Nc2ccc
    cc2C(=O)N1C)C; CCC[C@]1(C)N(C)C(=O)c2ccc
    cc2NC1=O    		 (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
    36146
    RW8
    CHEMBL5084693
    ZINC000000027609    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-17-
    13(16)7-6-12(15)14-9-8-10
    -4-2-3-5-11(10)14/h2-5H,6
    -9H2,1H3;
    AYMVNVWATJUROX-UHFFFAOYSA-N    		 COC(=O)CCC(=O)N1CCc2c1cccc2; COC(=O)CCC(
    =O)N1CCc2ccccc12    		 methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
    36147
    RW9    		 2 C24 H21 Cl N4 O3 InChI=1S/C24H21ClN4O3/c1-
    26-21(30)13-28-14-24(19-1
    0-16(25)6-7-18(19)22(28)3
    1)8-9-29(23(24)32)20-12-2
    7-11-15-4-2-3-5-17(15)20/
    h2-7,10-12H,8-9,13-14H2,1
    H3,(H,26,30)/t24-/m1/s1;
    ZIZXURDLSUGNHT-XMMPIXPASA-N    		 CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34
    )c5cc(Cl)ccc5C1=O; CNC(=O)CN1CC2(CCN(C2=
    O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl; CNC(=
    O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl
    )ccc2C1=O; CNC(=O)CN1C[C]2(CCN(C2=O)c3cn
    cc4ccccc34)c5cc(Cl)ccc5C1=O; CNC(=O)CN1C
    [C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C
    1=O)Cl    		 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    36148
    RWA    		 2 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-15
    (2)13(21)16(3,17-14(15)22
    )9-11-10-20(19-18-11)12-7
    -5-4-6-8-12/h4-8,10H,9H2,
    1-3H3,(H,17,22)/t16-/m1/s
    1;
    ZHXFDNRJCWLCGX-MRXNPFEDSA-N    		 n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)
    n3; C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)
    (C)C1=O; C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)
    C(C)(C)C1=O; CC1(C(=O)C(NC1=O)(C)Cc2cn(n
    n2)c3ccccc3)C; C[C@]1(C(=O)C(C(=O)N1)(C)
    C)Cc2cn(nn2)c3ccccc3    		 (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
    36149
    RWB
    ZINC000072099668    		 7 C25 H52 O13 InChI=1S/C25H52O13/c1-27-
    4-5-29-8-9-31-12-13-33-16
    -17-35-20-21-37-24-25-38-
    23-22-36-19-18-34-15-14-3
    2-11-10-30-7-6-28-3-2-26/
    h26H,2-25H2,1H3;
    PLQZJIIDLZRWBG-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO dodecaethylene glycol monomethyl ether;
    PEG-MME fragment n=12;
    polyethylene glycol monomethyl ether fragment n=12;
    PEG 550 MME
    36150
    RWC    		 1 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c25-1
    9(13-5-7-16(8-6-13)22-21(
    28)23-17-9-10-17)24-12-15
    (20(26)27)11-14-3-1-2-4-1
    8(14)24/h1-8,15,17H,9-12H
    2,(H,26,27)(H2,22,23,28)/
    t15-/m0/s1;
    AOHBVEDXTIZALI-HNNXBMFYSA-N    		 OC(=O)[CH]1CN(C(=O)c2ccc(NC(=O)NC3CC3)cc
    2)c4ccccc4C1; OC(=O)[C@@H]1CN(C(=O)c2ccc
    (NC(=O)NC3CC3)cc2)c4ccccc4C1; c1ccc2c(c1
    )CC(CN2C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)
    O; O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1CC(Cc2cc
    ccc21)C(=O)O; c1ccc2c(c1)C[C@@H](CN2C(=O
    )c3ccc(cc3)NC(=O)NC4CC4)C(=O)O    		 (3S)-1-[4-(cyclopropylcarbamamido)benzoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
    36151
    RWD    		 1 C14 H16 N4 O2 InChI=1S/C14H16N4O2/c1-14
    (12(19)7-13(20)15-14)8-10
    -9-18(17-16-10)11-5-3-2-4
    -6-11/h2-6,9,12,19H,7-8H2
    ,1H3,(H,15,20)/t12-,14+/m
    0/s1;
    UILOQPSPJQYNHO-GXTWGEPZSA-N    		 C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3cccc
    c3; n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3;
    CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3; C[
    C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O; C[
    C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O    		 (4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
    36152
    RWE    		 4 C23 H28 N6 O InChI=1S/C23H28N6O/c1-4-1
    9(13-30)26-23-27-21(20-22
    (28-23)29(14-25-20)15(2)3
    )24-12-16-9-10-17-7-5-6-8
    -18(17)11-16/h5-11,14-15,
    19,30H,4,12-13H2,1-3H3,(H
    2,24,26,27,28)/t19-/m1/s1;
    WKFFSBIHJSFZMR-LJQANCHMSA-N    		 CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(
    C(C)C)c4n1; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(
    C)C)NCc3ccc4ccccc4c3; CC[C@H](CO)Nc1nc(c
    2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3; CC[C
    H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C
    )c4n1    		 (2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    36153
    RWF
    CHEMBL251073
    DB08496
    ZINC000084589076    		 5 C19 H16 O4 InChI=1S/C19H16O4/c1-12(2
    0)11-15(13-7-3-2-4-8-13)1
    7-18(21)14-9-5-6-10-16(14
    )23-19(17)22/h2-10,15,21H
    ,11H2,1H3/t15-/m1/s1;
    PJVWKTKQMONHTI-OAHLLOKOSA-N    		 CC(=O)C[C@H](c1ccccc1)C2=C(c3ccccc3OC2=O
    )O; CC(=O)C[C@H](c1ccccc1)C2=C(O)c3ccccc
    3OC2=O; CC(=O)C[CH](c1ccccc1)C2=C(O)c3cc
    ccc3OC2=O; CC(=O)CC(c1ccccc1)C2=C(c3cccc
    c3OC2=O)O; O=C(C)CC(C1=C(O)c2c(OC1=O)ccc
    c2)c3ccccc3    		 R-WARFARIN
    36154
    RWG    		 2 C14 H13 F N4 O2 InChI=1S/C14H13FN4O2/c1-1
    4(12(20)6-13(21)16-14)7-1
    0-8-19(18-17-10)11-4-2-9(
    15)3-5-11/h2-5,8H,6-7H2,1
    H3,(H,16,21)/t14-/m1/s1;
    UUBOMXRWPFJYHC-CQSZACIVSA-N    		 C[C@]1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(cc3
    )F; C[C@]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)C
    C1=O; C[C]1(Cc2cn(nn2)c3ccc(F)cc3)NC(=O)
    CC1=O; n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)C
    C3=O; CC1(C(=O)CC(=O)N1)Cc2cn(nn2)c3ccc(
    cc3)F    		 (5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
    36155
    RWH
    CHEMBL5086638    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    9(11-10-13-6-3-2-4-7-13)1
    6(20)18-14-8-5-9-15(12-14
    )23(17,21)22/h2-9,12H,10-
    11H2,1H3,(H,18,20)(H2,17,
    21,22);
    ODXMSWVMIFFZON-UHFFFAOYSA-N    		 CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)
    =O; CN(CCc1ccccc1)C(=O)Nc2cccc(c2)S(=O)(
    =O)N    		 3-(3-methyl-3-phenethylureido)benzenesulfonamide;
    1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea
    36156
    RWI    		 1 C11 H18 N2 O11 InChI=1S/C11H18N2O11/c14-
    2-4-7(17)8(18)6(12-11(21)
    13-22)10(24-4)23-3(9(19)2
    0)1-5(15)16/h3-4,6-8,10,1
    4,17-18,22H,1-2H2,(H,15,1
    6)(H,19,20)(H2,12,13,21)/
    t3-,4+,6+,7+,8+,10-/m0/s1;
    QOPUTRBEPJZLTE-NKQVSKEESA-N    		 OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C
    @H](NC(=O)NO)[C@@H](O)[C@@H]1O; O=C(NC1C
    (O)C(O)C(CO)OC1OC(C(=O)O)CC(O)=O)NO; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H
    ](CC(=O)O)C(=O)O)NC(=O)NO)O)O)O; OC[CH]1
    O[CH](O[CH](CC(O)=O)C(O)=O)[CH](NC(=O)NO
    )[CH](O)[CH]1O; C(C1C(C(C(C(O1)OC(CC(=O)
    O)C(=O)O)NC(=O)NO)O)O)O    		 (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-D-glucosyl}oxy)butanedioic acid;
    (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-glucosyl}oxy)butanedioic acid
    36157
    RWJ
    CHEMBL164138
    DB03251
    ZINC000012503351    		 1 C19 H25 N5 O2 S InChI=1S/C19H25N5O2S/c20-
    19(21)22-11-5-9-14(23-17(
    26)12-6-1-2-7-12)16(25)18
    -24-13-8-3-4-10-15(13)27-
    18/h3-4,8,10,12,14H,1-2,5
    -7,9,11H2,(H,23,26)(H4,20
    ,21,22)/t14-/m0/s1;
    NQABUEUFRXDDFI-AWEZNQCLSA-N    		 NC(=N)NCCC[CH](NC(=O)C1CCCC1)C(=O)c2sc3c
    cccc3n2; c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=
    N)N)NC(=O)C3CCCC3; c1ccc2c(c1)nc(s2)C(=O
    )[C@H](CCCNC(=N)N)NC(=O)C3CCCC3; NC(=N)N
    CCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n
    2; O=C(NC(C(=O)c1nc2ccccc2s1)CCCNC(=[N@H
    ])N)C3CCCC3    		 CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE;
    RWJ-51084
    36158
    RWL    		 1 C9 H8 Cl N7 S InChI=1S/C9H8ClN7S/c10-8-
    14-4(2-18-8)1-17-3-13-5-6
    (11)15-9(12)16-7(5)17/h2-
    3H,1H2,(H4,11,12,15,16);
    QGSVLNUQBAPFJD-UHFFFAOYSA-N    		 c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N; Nc1nc(N
    )c2ncn(Cc3csc(Cl)n3)c2n1; Clc1nc(Cn2cnc3
    c(N)nc(N)nc23)cs1    		 9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
    36159
    RWM    		 1 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-15
    (13(18)8-14(19)16-15)9-11
    -7-12(17-20-11)10-5-3-2-4
    -6-10/h2-7H,8-9H2,1H3,(H,
    16,19)/t15-/m0/s1;
    QYMOUPYIBHTJEC-HNNXBMFYSA-N    		 n2c(cc(CC1(C)NC(CC1=O)=O)o2)c3ccccc3; C[
    C]1(Cc2onc(c2)c3ccccc3)NC(=O)CC1=O; C[C@
    @]1(C(=O)CC(=O)N1)Cc2cc(no2)c3ccccc3; CC
    1(C(=O)CC(=O)N1)Cc2cc(no2)c3ccccc3; C[C@
    @]1(Cc2onc(c2)c3ccccc3)NC(=O)CC1=O    		 (5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
    36160
    RWN    		 6 C22 H32 N6 O InChI=1S/C22H32N6O/c1-5-1
    8(13-29)25-22-26-20(19-21
    (27-22)28(14-24-19)15(2)3
    )23-11-7-10-17-9-6-8-16(4
    )12-17/h6,8-9,12,14-15,18
    ,29H,5,7,10-11,13H2,1-4H3
    ,(H2,23,25,26,27)/t18-/m1
    /s1;
    IAQVCGQJJMTIMM-GOSISDBHSA-N    		 CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cc
    cc(c3)C; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C
    (C)C)NCCCc3cccc(c3)C; CC[C@H](CO)Nc1nc(N
    CCCc2cccc(C)c2)c3ncn(C(C)C)c3n1; CC[CH](
    CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n
    1    		 (2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
    36161
    RWO    		 2 C19 H20 Cl N3 O3 S InChI=1S/C19H20ClN3O3S/c1
    -19(11-22-27(25,26)17-7-6
    -13(20)8-15(17)19)18(24)2
    3-16-10-21-9-12-4-2-3-5-1
    4(12)16/h6-10,22H,2-5,11H
    2,1H3,(H,23,24)/t19-/m0/s
    1;
    OLOUVJHSJAVGMH-IBGZPJMESA-N    		 C[C@@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)
    Nc3cncc4CCCCc34; C[C@@]1(CNS(=O)(=O)c2c1
    cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4; C[C]1(CN
    [S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CC
    CCc34; CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O
    )Nc3cncc4c3CCCC4; Clc1ccc2c(c1)C(C)(CNS2
    (=O)=O)C(=O)Nc1cncc2CCCCc21    		 (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    36162
    RWP
    ZINC000000283931    		 3 C10 H8 F3 N O3 InChI=1S/C10H8F3NO3/c1-17
    -8(15)6-2-4-7(5-3-6)14-9(
    16)10(11,12)13/h2-5H,1H3,
    (H,14,16);
    MDDVOSSRTNAXHJ-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F; c1cc(cc
    c1NC(=O)C(F)(F)F)C(=O)OC; COC(=O)c1ccc(N
    C(=O)C(F)(F)F)cc1    		 methyl 4-[(trifluoroacetyl)amino]benzoate
    36163
    RWQ    		 1 C16 H17 F N4 O InChI=1S/C16H17FN4O/c17-1
    1-3-4-12-13(6-11)20-15-14
    (12)16(19-9-18-15)21-5-1-
    2-10(7-21)8-22/h3-4,6,9-1
    0,22H,1-2,5,7-8H2,(H,18,1
    9,20)/t10-/m1/s1;
    LEHSMGCFXRLFLE-SNVBAGLBSA-N    		 Fc1ccc2c3c(ncnc3[NH]c2c1)N1CCCC(CO)C1; c
    1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)CO;
    c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4
    )CO; OC[C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)
    ccc4c23; OC[CH]1CCCN(C1)c2ncnc3[nH]c4cc(
    F)ccc4c23    		 [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol
    36164
    RWR    		 7 C25 H30 O4 InChI=1S/C25H30O4/c1-15-7
    -11-19(16-8-9-16)22(21(15
    )23(24(26)27)29-25(2,3)4)
    18-10-12-20-17(14-18)6-5-
    13-28-20/h7,10-12,14,16,2
    3H,5-6,8-9,13H2,1-4H3,(H,
    26,27)/t23-/m0/s1;
    UDFCYQOJPMKLMT-QHCPKHFHSA-N    		 Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc
    3c(c2)CCCO3)C4CC4; Cc1ccc(c(c1C(C(=O)O)O
    C(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4; Cc1ccc(
    C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)
    C(O)=O; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1
    [C@H](OC(C)(C)C)C(O)=O    		 (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    36165
    RWS
    ZINC000084291760    		 7 C8 H13 N3 S InChI=1S/C8H13N3S/c1-7-9-
    10-8(12-7)11-5-3-2-4-6-11
    /h2-6H2,1H3;
    IIDJDXATFNHHGO-UHFFFAOYSA-N    		 Cc1nnc(s1)N2CCCCC2; Cc1sc(nn1)N2CCCCC2;
    n1nc(C)sc1N2CCCCC2    		 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
    36166
    RWT    		 2 C19 H20 Cl N3 O3 S InChI=1S/C19H20ClN3O3S/c1
    -19(11-22-27(25,26)17-7-6
    -13(20)8-15(17)19)18(24)2
    3-16-10-21-9-12-4-2-3-5-1
    4(12)16/h6-10,22H,2-5,11H
    2,1H3,(H,23,24)/t19-/m1/s
    1;
    OLOUVJHSJAVGMH-LJQANCHMSA-N    		 C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc
    3cncc4CCCCc34; CC1(CNS(=O)(=O)c2c1cc(cc2
    )Cl)C(=O)Nc3cncc4c3CCCC4; C[C@]1(CN[S](=
    O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
    ; Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1c
    ncc2CCCCc21; C[C@]1(CNS(=O)(=O)c2c1cc(cc
    2)Cl)C(=O)Nc3cncc4c3CCCC4    		 (4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
    36167
    RWV
    CHEMBL4521589
    ZINC000044511794    		 2 C11 H19 N3 S InChI=1S/C11H19N3S/c1-9-1
    3-11(8-15-9)7-14-4-2-10(6
    -12)3-5-14/h8,10H,2-7,12H
    2,1H3;
    ZEYZIFKDRCDRKU-UHFFFAOYSA-N    		 N1(CCC(CC1)CN)Cc2csc(n2)C; Cc1nc(cs1)CN2
    CCC(CC2)CN; Cc1scc(CN2CCC(CN)CC2)n1    		 1-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}methanamine
    36168
    RWX
    ZINC000068207424    		 4 C19 H21 Br Cl N7 O4 S InChI=1S/C19H21BrClN7O4S/
    c1-8-12(21)11(20)13(24-8)
    17(29)25-9-4-5-28(6-10(9)
    32-3)19-26-14(15(33-19)18
    (30)31)16-22-7-23-27(16)2
    /h7,9-10,24H,4-6H2,1-3H3,
    (H,25,29)(H,30,31)/t9-,10
    +/m1/s1;
    IXOKPDRRYHAGRW-ZJUUUORDSA-N    		 Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2)
    C(=O)O)c3ncnn3C)CC4)C; Cc1c(c(c([nH]1)C(
    =O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4
    C)Br)Cl; Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN
    (C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br
    )Cl; CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c(
    Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C; CO[C@
    H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)
    c3sc(C(O)=O)c(n3)c4ncnn4C    		 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
    36169
    RWY
    CHEMBL39581
    ZINC000029328579    		 5 C15 H13 N O2 S InChI=1S/C15H13NO2S/c16-1
    2-19-11-10-17-13-6-8-15(9
    -7-13)18-14-4-2-1-3-5-14/
    h1-9H,10-11H2;
    YQZHGQYIMXWEHI-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)OCCSC#N; N#CSCCOc1c
    cc(Oc2ccccc2)cc1; N#CSCCOc2ccc(Oc1ccccc1
    )cc2    		 2-(4-phenoxyphenoxy)ethyl thiocyanate
    36170
    RWZ    		 10 C22 H38 N2 InChI=1S/C22H38N2/c1-16(2
    )5-4-6-17(3)7-8-23-9-10-2
    4-22-20-12-18-11-19(14-20
    )15-21(22)13-18/h5,7,18-2
    4H,4,6,8-15H2,1-3H3/b17-7
    -/t18-,19+,20-,21+,22-;
    JFIBVDBTCDTBRH-MDXVBTBDSA-N    		 CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C)
    C; CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C
    3; CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC
    1C3; CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)
    C)C; C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2
    )\C)(\C)C    		 N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
    36171
    RX0
    CHEMBL1818050
    ZINC000072114852    		 2 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-35
    -17-8-7-15-29(34,25-14-6-
    5-13-24(25)21-10-3-2-4-11
    -21)23-12-9-16-31(20-23)2
    8(33)22-18-26(30)27(32)19
    -22/h2-6,10-11,13-14,22-2
    3,26-27,32,34H,7-9,12,15-
    20,30H2,1H3/t22-,23+,26+,
    27-,29-/m0/s1;
    GBAKDRIJFSDCNN-YJFNBJRFSA-N    		 O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)
    C3)C4CC(N)C(O)C4; COCCCC[C](O)([CH]1CCCN
    (C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3
    c4ccccc4; COCCCC[C@@](c1ccccc1c2ccccc2)(
    [C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C
    4)O)N)O; COCCCCC(c1ccccc1c2ccccc2)(C3CCC
    N(C3)C(=O)C4CC(C(C4)O)N)O; COCCCC[C@](O)
    ([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@
    @H](O)C2)c3ccccc3c4ccccc4    		 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
    36172
    RX3
    CHEMBL571716    		 2 C33 H36 N3 O7 P InChI=1S/C33H36N3O7P/c37-
    31(35-28(32(38)39)19-24-2
    0-34-27-16-8-7-14-25(24)2
    7)26-15-9-17-29(26)44(41,
    42)30(18-22-10-3-1-4-11-2
    2)36-33(40)43-21-23-12-5-
    2-6-13-23/h1-8,10-14,16,2
    0,26,28-30,34H,9,15,17-19
    ,21H2,(H,35,37)(H,36,40)(
    H,38,39)(H,41,42)/t26-,28
    +,29-,30-/m1/s1;
    IMPJIKIXNAGRCR-RRFVUZEHSA-N    		 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@
    H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)
    NC(=O)OCc5ccccc5; c1ccc(cc1)CC(NC(=O)OCc
    2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H]
    (Cc4c[nH]c5c4cccc5)C(=O)O)O; c1ccc(cc1)C
    C(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(
    Cc4c[nH]c5c4cccc5)C(=O)O)O; OC(=O)[CH](C
    c1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](
    O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5; O
    =C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCC
    C5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4    		 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN;
    RXPA380
    36173
    RX4
    CHEMBL1235767
    ZINC000013915097    		 3 C21 H31 N4 O8 P InChI=1S/C21H31N4O8P/c1-1
    2(20(30)23-13(2)19(22)29)
    11-34(32,33)17(9-15-7-5-4
    -6-8-15)25-21(31)16(10-18
    (27)28)24-14(3)26/h4-8,12
    -13,16-17H,9-11H2,1-3H3,(
    H2,22,29)(H,23,30)(H,24,2
    6)(H,25,31)(H,27,28)(H,32
    ,33)/t12-,13+,16+,17-/m1/
    s1;
    OCAZUTUOYLAIOA-OSRSDYAFSA-N    		 CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC
    (=O)C)O)C(=O)NC(C)C(=O)N; O=C(N)C(NC(=O)
    C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)C
    c1ccccc1)C; C[C@H](C[P](O)(=O)[C@H](Cc1c
    cccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N
    [C@@H](C)C(N)=O; C[C@H](C[P@@](=O)([C@H]
    (Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
    )C(=O)N[C@@H](C)C(=O)N; C[CH](C[P](O)(=O
    )[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)
    =O)C(=O)N[CH](C)C(N)=O    		 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine;
    Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2;
    RXP407
    36174
    RX5
    CHEMBL1276678
    DB12416
    ZINC000035328520    		 2 C26 H41 Cl N4 O5 InChI=1S/C26H41ClN4O5/c1-
    28-23(14-19-6-5-12-35-18-
    19)16-30-25(32)31-11-4-8-
    21(17-31)24(20-7-3-9-22(2
    7)15-20)36-13-10-29-26(33
    )34-2/h3,7,9,15,19,21,23-
    24,28H,4-6,8,10-14,16-18H
    2,1-2H3,(H,29,33)(H,30,32
    )/t19-,21-,23+,24+/m1/s1;
    NXWASIVXQMMPLM-ZXMXYHOLSA-N    		 CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCN
    C(=O)OC)c2cccc(Cl)c2)C[C@H]3CCCOC3; Clc1
    cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NCC(NC
    )CC2CCCOC2)C3; CN[CH](CNC(=O)N1CCC[CH](C
    1)[CH](OCCNC(=O)OC)c2cccc(Cl)c2)C[CH]3CC
    COC3; CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(c
    3cccc(c3)Cl)OCCNC(=O)OC; CN[C@@H](C[C@H]
    1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](c3ccc
    c(c3)Cl)OCCNC(=O)OC    		 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoyl)piperidin-3-yl] methoxy}ethyl)carbamate;
    VTP-27999
    36175
    RX6
    CHEMBL2024248
    ZINC000043169206    		 2 C26 H41 Cl N4 O5 InChI=1S/C26H41ClN4O5/c1-
    28-16-23(14-19-6-5-12-35-
    18-19)30-25(32)31-11-4-8-
    21(17-31)24(20-7-3-9-22(2
    7)15-20)36-13-10-29-26(33
    )34-2/h3,7,9,15,19,21,23-
    24,28H,4-6,8,10-14,16-18H
    2,1-2H3,(H,29,33)(H,30,32
    )/t19-,21-,23+,24+/m1/s1;
    GCNDDOJRCKHYLZ-ZXMXYHOLSA-N    		 Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC
    (CC2CCCOC2)CNC)C3; CNCC(CC1CCCOC1)NC(=O)
    N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC; CN
    C[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2
    )[C@H](c3cccc(c3)Cl)OCCNC(=O)OC; CNC[CH]
    (C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OC
    CNC(=O)OC)c3cccc(Cl)c3; CNC[C@H](C[C@H]1
    CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(
    =O)OC)c3cccc(Cl)c3    		 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
    36176
    RX7
    ZINC000000359840    		 3 C10 H17 N O S InChI=1S/C10H17NOS/c1-8-4
    -5-13-9(8)6-11-10(2,3)7-1
    2/h4-5,11-12H,6-7H2,1-3H3;
    IFQLAGXBYFTXBB-UHFFFAOYSA-N    		 Cc1ccsc1CNC(C)(C)CO; c1(c(C)ccs1)CNC(C)(
    C)CO    		 2-methyl-2-{[(3-methylthiophen-2-yl)methyl]amino}propan-1-ol
    36177
    RX8
    CHEMBL383322
    DB06530
    ZINC000028572103    		 18 C17 H22 N4 O2 InChI=1S/C17H22N4O2/c1-4-
    23-9-13-20-14-15(21(13)10
    -17(2,3)22)11-7-5-6-8-12(
    11)19-16(14)18/h5-8,22H,4
    ,9-10H2,1-3H3,(H2,18,19);
    BXNMTOQRYBFHNZ-UHFFFAOYSA-N    		 CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O; CCO
    Cc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N; n3c1cc
    ccc1c2c(nc(n2CC(O)(C)C)COCC)c3N    		 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;
    R848;
    Resiquimod
    36178
    RX9    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c1-3-4(
    2)5(7)6(8)9/h3,7H2,1-2H3,
    (H,8,9)/b5-4+;
    XORZEQZOEIWCJH-SNAWJCMRSA-N    		 CCC(C)=C(N)C(O)=O; CC/C(=C(\C(=O)O)/N)/C
    ; CC/C(C)=C(/N)C(O)=O; CCC(=C(C(=O)O)N)C    		 Dehydroisoleucine;
    (E)-2-azanyl-3-methyl-pent-2-enoic acid
    36179
    RXA
    CHEMBL206435
    ZINC000001599708    		 1 C9 H5 N O3 InChI=1S/C9H5NO3/c11-7-5-
    3-1-2-4-6(5)8(12)10-9(7)1
    3/h1-4H,(H,10,12,13);
    YIOFGHHAURBGSJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=O)NC2=O; O=C1NC(=O)c2
    ccccc2C1=O; O=C2c1c(cccc1)C(=O)C(=O)N2    		 isoquinoline-1,3,4(2H)-trione
    36180
    RXB
    DB08497
    ZINC000013683220    		 2 C19 H14 N2 O6 InChI=1S/C19H14N2O6/c1-10
    (22)27-16(11-6-3-2-4-7-11
    )19(26)20-13-9-5-8-12-14(
    13)15(23)18(25)21-17(12)2
    4/h2-9,16H,1H3,(H,20,26)(
    H,21,24,25)/t16-/m0/s1;
    NKBDSMREMMRFSI-INIZCTEOSA-N    		 CC(=O)O[C@@H](c1ccccc1)C(=O)Nc2cccc3c2C(
    =O)C(=O)NC3=O; CC(=O)O[C@H](C(=O)Nc1cccc
    2C(=O)NC(=O)C(=O)c12)c3ccccc3; CC(=O)O[C
    H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cc
    ccc3; CC(=O)OC(c1ccccc1)C(=O)Nc2cccc3c2C
    (=O)C(=O)NC3=O; O=C(OC(c1ccccc1)C(=O)Nc2
    cccc3c2C(=O)C(=O)NC3=O)C    		 (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
    36181
    RXC
    DB08498
    ZINC000039127174    		 2 C19 H13 Cl N2 O6 InChI=1S/C19H13ClN2O6/c1-
    9(23)28-16(10-4-2-5-11(20
    )8-10)19(27)21-13-7-3-6-1
    2-14(13)15(24)18(26)22-17
    (12)25/h2-8,16H,1H3,(H,21
    ,27)(H,22,25,26)/t16-/m0/
    s1;
    OVSAMUIBGQSLDC-INIZCTEOSA-N    		 Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=
    O)C(=O)NC3=O; CC(=O)O[CH](C(=O)Nc1cccc2C
    (=O)NC(=O)C(=O)c12)c3cccc(Cl)c3; CC(=O)O
    C(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)
    NC3=O; CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)N
    c2cccc3c2C(=O)C(=O)NC3=O; CC(=O)O[C@H](C
    (=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(C
    l)c3    		 (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
    36182
    RXD
    DB08499
    ZINC000039127317    		 1 C21 H18 F N3 O6 InChI=1S/C21H18FN3O6/c22-
    8-9-31-14-3-1-2-12(10-14)
    23-17(26)6-7-18(27)24-13-
    4-5-15-16(11-13)19(28)21(
    30)25-20(15)29/h1-5,10-11
    H,6-9H2,(H,23,26)(H,24,27
    )(H,25,29,30);
    DQXBKUVWJSZHSI-UHFFFAOYSA-N    		 c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2
    )C(=O)C(=O)NC3=O; FCCOc1cccc(c1)NC(=O)CC
    C(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2; FCCOc1
    cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O
    )c3c2)c1    		 N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
    36183
    RXE
    CHEMBL5195963    		 3 C23 H22 Br4 Cl2 N4 O2 InChI=1S/C23H22Br4Cl2N4O2
    /c24-18-19(25)21(27)23-22
    (20(18)26)32-12-33(23)10-
    2-1-8-30-16(34)5-6-17(35)
    31-9-7-13-3-4-14(28)15(29
    )11-13/h3-4,11-12H,1-2,5-
    10H2,(H,30,34)(H,31,35);
    HHGOOXRIHBVNFX-UHFFFAOYSA-N    		 c1cc(c(cc1CCNC(=O)CCC(=O)NCCCCn2cnc3c2c(
    c(c(c3Br)Br)Br)Br)Cl)Cl; Clc1ccc(CCNC(=O
    )CCC(=O)NCCCCn2cnc3c(Br)c(Br)c(Br)c(Br)c
    23)cc1Cl    		 ~{N}'-[2-(3,4-dichlorophenyl)ethyl]-~{N}-[4-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]butyl]butanediamide;
    KN2
    36184
    RXF
    CHEMBL1885280
    ZINC000002566361    		 8 C15 H18 N6 O6 S InChI=1S/C15H18N6O6S/c1-4
    -27-15-19-12(16-2)17-13(2
    0-15)18-14(23)21-28(24,25
    )10-8-6-5-7-9(10)11(22)26
    -3/h5-8H,4H2,1-3H3,(H3,16
    ,17,18,19,20,21,23);
    ZINJLDJMHCUBIP-UHFFFAOYSA-N    		 CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(
    =O)OC)NC; CCOc1nc(NC)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2C(=O)OC)n1    		 methyl 2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoate;
    Ethametsulfuron methyl
    36185
    RXG    		 1 C12 H10 F N O2 InChI=1S/C12H10FNO2/c13-1
    0-3-5-11(6-4-10)16-9-12(1
    5)14-7-1-2-8-14/h1-8H,9H2;
    ACRFZYHPFRBKAZ-UHFFFAOYSA-N    		 c1ccn(c1)C(=O)COc2ccc(cc2)F; C(Oc1ccc(cc
    1)F)C(=O)n2cccc2; Fc1ccc(OCC(=O)n2cccc2)
    cc1    		 2-(4-fluorophenoxy)-1-(1H-pyrrol-1-yl)ethan-1-one
    36186
    RXH
    CHEMBL1823699
    ZINC000021986245    		 1 C15 H16 O3 InChI=1S/C15H16O3/c1-10(1
    5(16)18-3)11-4-5-13-9-14(
    17-2)7-6-12(13)8-11/h4-10
    H,1-3H3/t10-/m0/s1;
    ZFYFBPCRUQZGJE-JTQLQIEISA-N    		 CC(c1ccc2cc(ccc2c1)OC)C(=O)OC; COC(=O)[C
    @@H](C)c1ccc2cc(OC)ccc2c1; COC(=O)[CH](C
    )c1ccc2cc(OC)ccc2c1; C[C@@H](c1ccc2cc(cc
    c2c1)OC)C(=O)OC    		 Naproxen Methyl Ester;
    Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;
    (S)-Methyl 2-(6-methoxynaphthalen-2-yl)propanoate;
    (S)-Naproxen Methyl Ester;
    methyl-naproxen;
    36187
    RXI    		 1 C18 H20 N6 O4 InChI=1S/C18H20N6O4/c1-10
    -21-22-15-9-24(14(17(26)2
    7)8-23(10)15)16(25)11-2-4
    -12(5-3-11)19-18(28)20-13
    -6-7-13/h2-5,13-14H,6-9H2
    ,1H3,(H,26,27)(H2,19,20,2
    8)/t14-/m0/s1;
    NVNVGIHHTGVADY-AWEZNQCLSA-N    		 Cc1nnc2n1CC(N(C2)C(=O)c3ccc(cc3)NC(=O)NC
    4CC4)C(=O)O; O=C(NC1CC1)Nc1ccc(cc1)C(=O)
    N1Cc2nnc(C)n2CC1C(=O)O; Cc1nnc2n1C[C@H](
    N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O;
    Cc1nnc2CN([CH](Cn12)C(O)=O)C(=O)c3ccc(N
    C(=O)NC4CC4)cc3; Cc1nnc2CN([C@@H](Cn12)C
    (O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3    		 (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
    36188
    RXJ
    ZINC000000236863    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-14-6
    -8-15(9-7-14)12-4-2-11(10
    -13)3-5-12/h2-5H,6-9H2,1H
    3;
    ZSDPKKGOSKXEHN-UHFFFAOYSA-N    		 N2(c1ccc(cc1)C#N)CCN(CC2)C; CN1CCN(CC1)c
    2ccc(cc2)C#N    		 4-(4-methylpiperazin-1-yl)benzonitrile
    36189
    RXK
    ZINC000012358763    		 1 C7 H12 O2 InChI=1S/C7H12O2/c8-7(9)6
    -4-2-1-3-5-6/h6H,1-5H2,(H
    ,8,9);
    NZNMSOFKMUBTKW-UHFFFAOYSA-N    		 OC(=O)C1CCCCC1; C1CCC(CC1)C(=O)O cyclohexanecarboxylic acid
    36190
    RXL    		 0 C5 H9 N O2 InChI=1S/C5H9NO2/c1-3(2)4
    (6)5(7)8/h6H2,1-2H3,(H,7,
    8);
    MNDXTFKURVNNSY-UHFFFAOYSA-N    		 CC(=C(C(=O)O)N)C; CC(C)=C(N)C(O)=O Dehydrovaline;
    2-azanyl-3-methyl-but-2-enoic acid
    36191
    RXM
    CHEMBL1617
    DB01220
    ZINC000169621200    		 2 C43 H51 N3 O11 InChI=1S/C43H51N3O11/c1-1
    9-14-16-46-28(18-19)44-32
    -29-30-37(50)25(7)40-31(2
    9)41(52)43(9,57-40)55-17-
    15-27(54-10)22(4)39(56-26
    (8)47)24(6)36(49)23(5)35(
    48)20(2)12-11-13-21(3)42(
    53)45-33(34(32)46)38(30)5
    1/h11-18,20,22-24,27,35-3
    6,39,48-51H,1-10H3,(H,45,
    53)/b12-11+,17-15+,21-13-
    /t20-,22+,23+,24+,27-,35-
    ,36+,39+,43-/m0/s1;
    NZCRJKRKKOLAOJ-XRCRFVBUSA-N    		 N4C(=O)C(C)=CC=CC(C)C(C(C)C(C(C)C(C(C)C(
    C=COC1(C(=O)c2c(O1)c(c(c5c2c6nc3cc(C)ccn
    3c6c4c5O)O)C)C)OC)OC(C)=O)O)O; 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)c5n
    6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)nc3c2
    c4c(c5c3c6c(c(c5O)C)OC(C6=O)(OC=CC(C(C(C
    (C(C(C(C(C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=
    O)C)C)OC)C)O; CO[CH]1C=CO[C]2(C)Oc3c(C)c
    (O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[C
    H](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C
    )c5n6ccc(C)cc6nc5c4c3C2=O; Cc1ccn2c(c1)n
    c3c2c4c(c5c3c6c(c(c5O)C)O[C@@](C6=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)N4)/C)C)O)
    C)O)C)OC(=O)C)C)OC)C)O    		 (2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,1 5-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-2 5-yl acetate;
    Rifaximin
    36192
    RXN
    CHEMBL5202859    		 4 C24 H22 Cl N5 O4 InChI=1S/C24H22ClN5O4/c1-
    28-17-8-7-15(25)11-19(17)
    34-13-18(23(28)32)29-10-9
    -16-20(24(29)33)27-30(21(
    16)22(26)31)12-14-5-3-2-4
    -6-14/h2-8,11,18H,9-10,12
    -13H2,1H3,(H2,26,31)/t18-
    /m0/s1;
    KIBQDIDFPAQGOU-SFHVURJKSA-N    		 CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(
    Cc5ccccc5)c4C(N)=O)C3=O; CN1C(=O)[C@H](C
    Oc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(
    N)=O)C3=O; CN1c2ccc(cc2OC[C@@H](C1=O)N3C
    Cc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl; CN1c
    2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5
    ccccc5)C3=O)Cl    		 (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide;
    6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide;
    LIJTF500025
    36193
    RXO    		 2 C6 H6 As N O3 InChI=1S/C6H6AsNO3/c7-4-1
    -2-6(9)5(3-4)8(10)11/h1-3
    ,9H,7H2;
    POYWCBSQXBGKKH-UHFFFAOYSA-N    		 c1cc(c(cc1[AsH2])[N+](=O)[O-])O; O=[N+](
    [O-])c1cc(ccc1O)[AsH2]; Oc1ccc([AsH2])cc
    1[N+]([O-])=O    		 4-arsanyl-2-nitrophenol
    36194
    RXP
    DB04318
    ZINC000026576087    		 6 C39 H43 N4 O6 P InChI=1S/C39H43N4O6P/c40-
    37(44)35(24-32-25-41-34-2
    2-11-10-21-33(32)34)42-38
    (45)31(20-12-19-28-13-4-1
    -5-14-28)27-50(47,48)36(2
    3-29-15-6-2-7-16-29)43-39
    (46)49-26-30-17-8-3-9-18-
    30/h1-11,13-18,21-22,25,3
    1,35-36,41H,12,19-20,23-2
    4,26-27H2,(H2,40,44)(H,42
    ,45)(H,43,46)(H,47,48)/t3
    1-,35+,36+/m1/s1;
    YQEMFOGNUTYMTJ-JNBVYXHXSA-N    		 c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)
    OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C
    (=O)N; c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@
    @H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[
    C@@H](Cc4c[nH]c5c4cccc5)C(=O)N; NC(=O)[C
    H](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccc
    cc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5
    ccccc5; O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O
    )(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCC
    c5ccccc5; NC(=O)[C@H](Cc1c[nH]c2ccccc12)
    NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@
    @H](Cc4ccccc4)NC(=O)OCc5ccccc5    		 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID
    36195
    RXQ
    CHEMBL4852271    		 1 C26 H16 Cl F2 N3 O3 S InChI=1S/C26H16ClF2N3O3S/
    c27-17-8-6-15(7-9-17)16-1
    2-19-20(14-31-26(19)30-13
    -16)25(33)23-21(28)10-11-
    22(24(23)29)32-36(34,35)1
    8-4-2-1-3-5-18/h1-14,32H,
    (H,30,31);
    RITQXDGVBQEJQA-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c
    [nH]c4c3cc(cn4)c5ccc(cc5)Cl)F; Fc1ccc(N[
    S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4n
    cc(cc34)c5ccc(Cl)cc5    		 N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide;
    N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide;
    LIJTF500127
    36196
    RXR    		 2 C10 H18 N O S2 InChI=1S/C10H19NOS2/c1-9(
    2)7(5-13)8(6-14)10(3,4)11
    (9)12/h12-14H,5-6H2,1-4H3;
    PZEXYXPQVHSRCF-UHFFFAOYSA-N    		 CC1(C(=C(C(N1[O])(C)C)CS)CS)C; CC1(C)N([
    O])C(C)(C)C(=C1CS)CS; ON1C(C(=C(CS)C1(C)
    C)CS)(C)C    		 [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl radical;
    3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-yloxyl radical
    36197
    RXS
    ZINC000019431823    		 3 C12 H11 N3 InChI=1S/C12H11N3/c1-10-1
    4-5-6-15(10)9-12-4-2-3-11
    (7-12)8-13/h2-7H,9H2,1H3;
    HMXUYPBDUYSWMA-UHFFFAOYSA-N    		 n2(Cc1cc(ccc1)C#N)c(ncc2)C; Cc1nccn1Cc2c
    ccc(c2)C#N    		 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile
    36198
    RXT
    CHEMBL1789941
    DB08877
    ZINC000043207851    		 13 C17 H18 N6 InChI=1S/C17H18N6/c18-7-5
    -15(12-3-1-2-4-12)23-10-1
    3(9-22-23)16-14-6-8-19-17
    (14)21-11-20-16/h6,8-12,1
    5H,1-5H2,(H,19,20,21)/t15
    -/m1/s1;
    HFNKQEVNSGCOJV-OAHLLOKOSA-N    		 N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc
    34; N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
    ; N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]
    ccc34; c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](
    CC#N)C4CCCC4; c1c[nH]c2c1c(ncn2)c3cnn(c3
    )C(CC#N)C4CCCC4    		 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
    Ruxolitinib
    36199
    RXU    		 2 C24 H27 Cl N4 O2 InChI=1S/C24H27ClN4O2/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/h6-
    7,10-12H,2-5,8-9,13-15H2,
    1H3,(H,26,30)/t24-/m1/s1;
    HGSRDUTVEZMNMN-XMMPIXPASA-N    		 CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(CCN(C3=O)c4c
    ncc5CCCCc45)C1; CNC(=O)CN1Cc2ccc(Cl)cc2C
    2(CCN(C2=O)c2cncc3CCCCc32)C1; CNC(=O)CN1
    Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4CCCC5)
    Cl; CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=
    O)c4cncc5c4CCCC5)Cl; CNC(=O)CN1Cc2ccc(Cl
    )cc2[C@@]3(CCN(C3=O)c4cncc5CCCCc45)C1    		 2-[(3'S)-6-chloro-2'-oxo-1'-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
    36200
    RXV
    CHEMBL1235773
    ZINC000058650072    		 5 C25 H27 N5 O2 S InChI=1S/C25H27N5O2S/c1-3
    1-20-2-3-23-22(11-20)21(1
    7(12-26)13-29-23)6-9-30-7
    -4-18(5-8-30)27-14-19-10-
    25-24(15-28-19)32-16-33-2
    5/h2-3,10-11,13,15,18,27H
    ,4-9,14,16H2,1H3;
    NKXJSCXEAVZSMF-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc
    4cc5c(cn4)OCS5; COc1ccc2ncc(C#N)c(CCN3CC
    C(CC3)NCc4cc5SCOc5cn4)c2c1; N#Cc2cnc1c(c
    c(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5    		 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE
    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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