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YQA

YQA
Name:	5-hydroxy,-4,5-dihydroquinolinate
Formula:	C7 H7 N O5
SMILES:	O[CH]1CC(=C(N=C1)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H7NO5/c9-3-1-4(6(10)11)5(7(12)13)8-2-3/h2-3,9H,1H2,(H,10,11)(H,12,13)/t3-/m1/s1
Definition date:	2017-11-29
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	(3~{R})-3-oxidanyl-3,4-dihydropyridine-5,6-dicarboxylic acid

84R

84R
Name:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C16 H16 N4 O2 S
SMILES:	Nc1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4
InChi:	InChI=1S/C16H16N4O2S/c17-11-7-10(8-12(21)9-11)15-18-13-1-6-23-14(13)16(19-15)20-2-4-22-5-3-20/h1,6-9,21H,2-5,17H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84U

84U
Name:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
Formula:	C23 H21 F N4 O2 S
SMILES:	Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

84X

84X
Name:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol
Formula:	C23 H22 N4 O3
SMILES:	Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
InChi:	InChI=1S/C23H22N4O3/c28-19-13-17(12-18(14-19)24-15-16-4-2-1-3-5-16)22-25-20-6-9-30-21(20)23(26-22)27-7-10-29-11-8-27/h1-6,9,12-14,24,28H,7-8,10-11,15H2
Definition date:	2017-04-19
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

9EG

9EG
Name:	N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
Formula:	C13 H9 Cl3 N2 O
SMILES:	c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl
InChi:	InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
Definition date:	2017-04-26
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea

8C3

8C3
Name:	N-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^2,6]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide
Formula:	C18 H25 N5 O2 S
SMILES:	CCN(CC)CCCNC(=O)CN1N=C(C)n2c3ccsc3cc2C1=O
InChi:	InChI=1S/C18H25N5O2S/c1-4-21(5-2)9-6-8-19-17(24)12-22-18(25)15-11-16-14(7-10-26-16)23(15)13(3)20-22/h7,10-11H,4-6,8-9,12H2,1-3H3,(H,19,24)
Definition date:	2017-06-07
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	~{N}-[3-(diethylamino)propyl]-2-(12-methyl-9-oxidanylidene-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl)ethanamide

8E3

8E3
Name:	6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
Formula:	C15 H13 F N4 O2
SMILES:	NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3
InChi:	InChI=1S/C15H13FN4O2/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

8E6

8E6
Name:	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
Formula:	C15 H13 F N4 O S
SMILES:	NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3
InChi:	InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)12-3-7-6-18-2-1-11(7)22-12/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

8EC

8EC
Name:	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
Formula:	C15 H13 F N4 O S
SMILES:	NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3
InChi:	InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

8EF

8EF
Name:	2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C12 H20 N4 O7 P2 S
SMILES:	Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1
InChi:	InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate

8EL

8EL
Name:	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C12 H20 N4 O7 P2 S
SMILES:	Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
InChi:	InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

8EO

8EO
Name:	2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C12 H21 N4 O7 P2 S
SMILES:	Cc1ncc(C[N+]2=C(C)[CH](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1
InChi:	InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1
Definition date:	2017-06-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

8FL

8FL
Name:	2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C12 H20 N4 O8 P2 S
SMILES:	Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
InChi:	InChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1
Definition date:	2017-06-27
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	2-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

9XK

9XK
Name:	~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
Formula:	C22 H18 N4 O2 S3
SMILES:	Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c5ccccc5)sc2c1
InChi:	InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
Definition date:	2017-07-26
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide

9AF

9AF
Name:	dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Formula:	C33 H42 N4 O6
SMILES:	C(C=1C(C(=C(C)NC=1C)C(OC)=O)c4cccc(NC(NCCCN2CCC(CC2)c3cccc(c3)OC)=O)c4)(=O)OC
InChi:	InChI=1S/C33H42N4O6/c1-21-28(31(38)42-4)30(29(22(2)35-21)32(39)43-5)25-10-6-11-26(19-25)36-33(40)34-15-8-16-37-17-13-23(14-18-37)24-9-7-12-27(20-24)41-3/h6-7,9-12,19-20,23,30,35H,8,13-18H2,1-5H3,(H2,34,36,40)
Definition date:	2018-02-15
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	dimethyl 4-{3-[({3-[4-(3-methoxyphenyl)piperidin-1-yl]propyl}carbamoyl)amino]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

9AO

9AO
Name:	N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide
Formula:	C33 H41 N7 O5
SMILES:	C(C(NCCNC(/N=C(N)NCCCC(C(=O)NCc1ccc(O)cc1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C
InChi:	InChI=1S/C33H41N7O5/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27,29,41H,2,9,14,19-22H2,1H3,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45)/t27-/m1/s1
Definition date:	2018-02-15
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide

9AY

9AY
Name:	4-methylbenzene-1,2-diamine
Formula:	C7 H10 N2
SMILES:	c1cc(C)cc(c1N)N
InChi:	InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
Definition date:	2017-04-14
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	4-methylbenzene-1,2-diamine

9D7

9D7
Name:	[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc
Formula:	C33 H20 N4 O2 Zn
SMILES:	C1=CC=3N2=C1C(=C7N6[Zn]25n4c(ccc4C=3)C(=C8N5=C(C=C6C=C7)C=C8)c9ccc(cc9)C(O)=O)c%10ccccc%10
InChi:	InChI=1S/C33H21N4O2.Zn/c38-33(39)22-8-6-21(7-9-22)32-29-16-12-25(36-29)18-23-10-14-27(34-23)31(20-4-2-1-3-5-20)28-15-11-24(35-28)19-26-13-17-30(32)37-26
Definition date:	2017-04-20
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc

B5N

B5N
Name:	[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone
Formula:	C19 H21 F N2 O
SMILES:	Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3
InChi:	InChI=1S/C19H21FN2O/c1-15-4-2-3-5-18(15)19(23)22-12-10-21(11-13-22)14-16-6-8-17(20)9-7-16/h2-9H,10-14H2,1H3
Definition date:	2017-09-17
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone

CG7

CG7
Name:	5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid
Formula:	C26 H18 Cl N3 O4
SMILES:	OC(c1cc(ccc1C)Oc2nc3c(n2)cc(Cl)c(n3)c4ccc(cc4)c5c(cccc5)O)=O
InChi:	InChI=1S/C26H18ClN3O4/c1-14-6-11-17(12-19(14)25(32)33)34-26-28-21-13-20(27)23(29-24(21)30-26)16-9-7-15(8-10-16)18-4-2-3-5-22(18)31/h2-13,31H,1H3,(H,32,33)(H,28,29,30)
Definition date:	2017-09-21
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	5-{[6-chloro-5-(2'-hydroxy[1,1'-biphenyl]-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy}-2-methylbenzoic acid

CWY

CWY
Name:	(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Formula:	C16 H18 N2 O6
SMILES:	OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O
InChi:	InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1
Definition date:	2017-10-05
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	(1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

DVW

DVW
Name:	five-coordinate platinum(II) compound
Formula:	C27 H31 N7 O5 Pt
SMILES:	Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C7C[Pt]7
InChi:	InChI=1S/C14H12N2.C11H15N5O5.C2H4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9
Definition date:	2018-02-02
Last modified:	2018-04-20
Release date:	2018-04-25

DW5

DW5
Name:	five-coordinate platinum(II) compound
Formula:	C17 H15 N2 Pt
SMILES:	CC.C[Pt].Cc1ccc2ccc3ccc(C)nc3c2n1
InChi:	InChI=1S/C14H12N2.C2H4.CH3.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9
Definition date:	2018-02-02
Last modified:	2018-04-20
Release date:	2018-04-25

E7N

E7N
Name:	~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
Formula:	C25 H31 N5 O3 S
SMILES:	CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
InChi:	InChI=1S/C25H31N5O3S/c1-3-14-34(31,32)29-23-16-19(6-9-24(23)33-2)22-15-20(17-28-25(22)26)18-4-7-21(8-5-18)30-12-10-27-11-13-30/h4-9,15-17,27,29H,3,10-14H2,1-2H3,(H2,26,28)
Definition date:	2018-02-26
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide

E8Z

E8Z
Name:	~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide
Formula:	C18 H15 N O3
SMILES:	Cc1ccc(NC(=O)C2=COc3ccccc3C2=O)cc1C
InChi:	InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-18(21)15-10-22-16-6-4-3-5-14(16)17(15)20/h3-10H,1-2H3,(H,19,21)
Definition date:	2018-03-05
Last modified:	2018-04-20
Release date:	2018-04-25
Identifier:	~{N}-(3,4-dimethylphenyl)-4-oxidanylidene-chromene-3-carboxamide

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