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    NH CH 3 N H H 3 C O N
    K3A
    Name:N-(5-methyl-1H-pyrazol-3-yl)acetamide
    Formula:C6 H9 N3 O
    SMILES:n1nc(NC(C)=O)cc1C
    InChi:InChI=1S/C6H9N3O/c1-4-3-6(9-8-4)7-5(2)10/h3H,1-2H3,(H2,7,8,9,10)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:N-(5-methyl-1H-pyrazol-3-yl)acetamide
    N CH 3 HN CH 3 O N O
    K3D
    Name:4-acetyl-N-ethylpiperazine-1-carboxamide
    Formula:C9 H17 N3 O2
    SMILES:N1(CCN(CC1)C(=O)C)C(NCC)=O
    InChi:InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:4-acetyl-N-ethylpiperazine-1-carboxamide
    N CH 3 N H H 3 C N
    K3J
    Name:N-ethyl-6-methylpyridazin-3-amine
    Formula:C7 H11 N3
    SMILES:n1nc(NCC)ccc1C
    InChi:InChI=1S/C7H11N3/c1-3-8-7-5-4-6(2)9-10-7/h4-5H,3H2,1-2H3,(H,8,10)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:N-ethyl-6-methylpyridazin-3-amine
    NH 2 CH 3 O F
    K3M
    Name:2-fluoro-4-methylbenzamide
    Formula:C8 H8 F N O
    SMILES:c1(C(=O)N)ccc(cc1F)C
    InChi:InChI=1S/C8H8FNO/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:2-fluoro-4-methylbenzamide
    N N N H 3 C O N Cl
    K3P
    Name:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
    Formula:C8 H7 Cl N4 O
    SMILES:n1c(c(cnc1)Cl)Oc2cnn(C)c2
    InChi:InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
    N N CH 3 N H H 3 C N
    K3S
    Name:N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
    Formula:C6 H12 N4
    SMILES:n1(nnc(c1)CNCC)C
    InChi:InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
    HN N CH 3 O CH 3 O O
    K3V
    Name:7,8-dimethoxyphthalazin-1(2H)-one
    Formula:C10 H10 N2 O3
    SMILES:N1N=Cc2c(C1=O)c(c(OC)cc2)OC
    InChi:InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:7,8-dimethoxyphthalazin-1(2H)-one
    NH 2 NH N H 3 C O N
    K3Y
    Name:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
    Formula:C10 H16 N4 O
    SMILES:NC(=O)c2c(C1CCCNC1)nn(C)c2
    InChi:InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
    N N CH 3 N H H 3 C O CH 3 N N
    K41
    Name:2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
    Formula:C6 H11 N5 O
    SMILES:n1nn(C)nc1NC(=O)C(C)C
    InChi:InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12)
    Definition date:2018-10-25
    Last modified:2018-12-14
    Identifier:2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
    N O CH 3 O HO O CH 3 H 3 C H 3 C
    K5P
    Name:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
    Formula:C27 H27 N O4
    SMILES:c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
    InChi:InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
    Definition date:2018-10-31
    Last modified:2018-12-14
    Identifier:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
    O OH CH 3 O O N O F Cl H 3 C CH 3
    K5S
    Name:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
    Formula:C29 H27 Cl F N O5
    SMILES:Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
    InChi:InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
    Definition date:2018-10-31
    Last modified:2018-12-14
    Identifier:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
    CH 3 S O O OH O OH N NH HN H 3 C H 3 C H 3 C
    KE1
    Name:meropenem, bound form
    Formula:C17 H27 N3 O5 S
    SMILES:C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
    InChi:InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
    Synonyms:(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    Definition date:2018-11-27
    Last modified:2018-12-14
    Identifier:(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    N N O O OH N H N OH
    KHM
    Name:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
    Formula:C20 H20 N4 O4
    SMILES:c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
    InChi:InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
    Definition date:2018-12-07
    Last modified:2018-12-14
    Identifier:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
    OH OH O OH P O HO HO NH 2 O O N H
    L5P
    Name:(2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
    Formula:C11 H23 N2 O9 P
    SMILES:NC(C(O)=O)CCCCNCC(=O)C(O)C(COP(O)(O)=O)O
    InChi:InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
    Definition date:2014-11-17
    Last modified:2018-12-10
    Identifier:(2S)-2-amino-6-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}hexanoic acid (non-preferred name)
    OH NH 2 O N H NH 2 + NH 2
    4J5
    Name:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
    Formula:C5 H13 N4 O2
    SMILES:OC(=O)C(N)CCNC(=[N@H2+])N
    InChi:InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
    Definition date:2015-10-08
    Last modified:2018-12-07
    Identifier:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
    O H 3 C O CH 3 OH O O OH CH 3
    969
    Name:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    Formula:C22 H18 O6
    SMILES:CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
    InChi:InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
    Definition date:2018-01-16
    Last modified:2018-12-07
    Identifier:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    HO N N N F
    9E3
    Name:5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
    Formula:C13 H10 F N3 O
    SMILES:Oc1ccc(Cn2cnc(F)c2)c3cccnc13
    InChi:InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2
    Definition date:2018-03-21
    Last modified:2018-12-07
    Identifier:5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
    S O N CH 3 O CH 3 N H O CH 3 CH 3 N N
    9P6
    Name:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
    Formula:C25 H32 N4 O3 S
    SMILES:COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
    InChi:InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
    Definition date:2018-06-17
    Last modified:2018-12-07
    Identifier:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
    O O O O O HO S O H 3 C P OH
    9RQ
    Name:[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
    Formula:C18 H17 O8 P S
    SMILES:C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
    InChi:InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1
    Definition date:2017-07-04
    Last modified:2018-12-07
    Identifier:[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
    O OH H 3 C
    9RW
    Name:(2~{S})-2-phenylpropanoic acid
    Formula:C9 H10 O2
    SMILES:C[CH](C(O)=O)c1ccccc1
    InChi:InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
    Definition date:2017-07-05
    Last modified:2018-12-07
    Identifier:(2~{S})-2-phenylpropanoic acid
    Cl N H 3 C CH 3 O N
    A8F
    Name:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    Formula:C19 H23 Cl N2 O
    SMILES:O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
    InChi:InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
    Definition date:2018-10-19
    Last modified:2018-12-07
    Identifier:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    Cl N OH N O H 3 C CH 3
    A8L
    Name:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    Formula:C19 H23 Cl N2 O2
    SMILES:c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
    InChi:InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
    Definition date:2018-10-19
    Last modified:2018-12-07
    Identifier:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    CH 3 N N N O N N CH 3
    A9R
    Name:7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    Formula:C17 H15 N5 O
    SMILES:n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
    InChi:InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3
    Definition date:2018-10-28
    Last modified:2018-12-07
    Identifier:7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    CH 3 CH 3 OH O O O OH N H O HO O
    C68
    Name:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    Formula:C12 H19 N O8
    SMILES:CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
    InChi:InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
    Definition date:2017-11-15
    Last modified:2018-12-07
    Identifier:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    N O N N H O + N CH 3 O H 3 C _ O OH
    C8B
    Name:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
    Formula:C22 H22 N4 O5
    SMILES:CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O
    InChi:InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
    Definition date:2017-11-18
    Last modified:2018-12-07
    Identifier:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
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