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DS9

DS9
Name:	(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
Formula:	C16 H15 F N4 O
SMILES:	C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
InChi:	InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
Definition date:	2019-08-23
Last modified:	2020-12-11
Release date:	2020-12-16

QOK

QOK
Name:	7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
Formula:	C11 H16 N4 O4
SMILES:	COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:	InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3
Definition date:	2020-07-13
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione

QSK

QSK
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid
Formula:	C10 H13 F3 N3 O7 P
SMILES:	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F
InChi:	InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-07-31
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid

QSQ

QSQ
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C11 H13 F3 N5 O6 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F
InChi:	InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1
Definition date:	2020-07-31
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite

R9Q

R9Q
Name:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
Formula:	C17 H14 N2 O2
SMILES:	CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
InChi:	InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
Definition date:	2020-09-21
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile

RQS

RQS
Name:	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
Formula:	C20 H16 N4 O
SMILES:	n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
InChi:	InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
Definition date:	2020-02-24
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide

NEK

NEK
Name:	3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
Formula:	C10 H11 N O4
SMILES:	OC(=O)CCON=Cc1ccc(O)cc1
InChi:	InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+
Definition date:	2019-11-26
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid

NKB

NKB
Name:	5,6,7-tris(bromanyl)-1~{H}-benzotriazole
Formula:	C6 H2 Br3 N3
SMILES:	Brc1cc2nn[nH]c2c(Br)c1Br
InChi:	InChI=1S/C6H2Br3N3/c7-2-1-3-6(11-12-10-3)5(9)4(2)8/h1H,(H,10,11,12)
Definition date:	2019-12-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	5,6,7-tris(bromanyl)-1~{H}-benzotriazole

NKT

NKT
Name:	6,7-bis(bromanyl)-1~{H}-benzotriazole
Formula:	C6 H3 Br2 N3
SMILES:	Brc1ccc2nn[nH]c2c1Br
InChi:	InChI=1S/C6H3Br2N3/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,(H,9,10,11)
Definition date:	2019-12-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	6,7-bis(bromanyl)-1~{H}-benzotriazole

NKZ

NKZ
Name:	7-bromanyl-1~{H}-benzotriazole
Formula:	C6 H4 Br N3
SMILES:	Brc1cccc2nn[nH]c12
InChi:	InChI=1S/C6H4BrN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)
Definition date:	2019-12-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	7-bromanyl-1~{H}-benzotriazole

RY8

RY8
Name:	N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
Formula:	C19 H19 N3 O3 S2
SMILES:	Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O
InChi:	InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)
Definition date:	2020-11-02
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide

RYE

RYE
Name:	hydrolyzed ceftazidime
Formula:	C22 H25 N6 O8 S2
SMILES:	CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
InChi:	InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1
Synonyms:	(2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Definition date:	2020-11-03
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

S5M

S5M
Name:	4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
Formula:	C24 H24 N4 O
SMILES:	CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
InChi:	InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)
Definition date:	2020-03-04
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

S9A

S9A
Name:	~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
Formula:	C23 H29 N7 O2
SMILES:	CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
InChi:	InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
Definition date:	2020-03-06
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide

O78

O78
Name:	(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
Formula:	C7 H9 N O2
SMILES:	C1CC(=N)C=C(C1)C(=O)O
InChi:	InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,8H,1-3H2,(H,9,10)/b8-6-
Definition date:	2019-12-11
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid

D6O

D6O
Name:	(~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid
Formula:	C5 H5 N O4
SMILES:	OC(=O)C=CC(=O)NC=O
InChi:	InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-
Definition date:	2019-07-11
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(~{Z})-4-formamido-4-oxidanylidene-but-2-enoic acid

SQ8

SQ8
Name:	1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
Formula:	C25 H23 Cl F N5 O3
SMILES:	CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
InChi:	InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one

SQB

SQB
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Formula:	C26 H27 Cl N6 O4
SMILES:	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
InChi:	InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

SQE

SQE
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Formula:	C25 H23 Cl F2 N6 O3
SMILES:	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F
InChi:	InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

SQK

SQK
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
Formula:	C25 H24 Cl F N6 O3
SMILES:	CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5F
InChi:	InChI=1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

SQQ

SQQ
Name:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
Formula:	C31 H29 Cl N6 O4
SMILES:	COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
InChi:	InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-
Definition date:	2020-11-30
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one

SZW

SZW
Name:	3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
Formula:	C19 H21 Cl N6
SMILES:	CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
InChi:	InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
Definition date:	2020-12-08
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile

U8G

U8G
Name:	(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
Formula:	C14 H23 N3 O4 Rh
SMILES:	c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChi:	InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5
Definition date:	2020-05-04
Last modified:	2020-12-11
Release date:	2020-12-16
Identifier:	(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium

VUG

VUG
Name:	1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine
Formula:	C22 H29 N3
SMILES:	c4cc(N1CCN(CC1)C3CCC(c2cccc(C)c2)CC3)cnc4
InChi:	InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
Definition date:	2020-09-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	1-[cis-4-(3-methylphenyl)cyclohexyl]-4-(pyridin-3-yl)piperazine

VUJ

VUJ
Name:	5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one
Formula:	C23 H29 N3 O
SMILES:	C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O
InChi:	InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1
Definition date:	2020-09-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one

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