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63O

63O
Name:	N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
Formula:	C33 H41 F N6 O4
SMILES:	CN(C)C(=O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)c3n(ncc3)C)Cc4ccccc4F)=O)=O
InChi:	InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide

63P

63P
Name:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide
Formula:	C37 H39 Cl N6 O5
SMILES:	c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6
InChi:	InChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide

63Q

63Q
Name:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
Formula:	C33 H33 Cl N6 O4
SMILES:	Cn5nccc5C(NC1Cc4c(ccc(c3cccc(CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c4)Cl)=O
InChi:	InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide

6MV

6MV
Name:	4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
Formula:	C30 H23 F N4 O3
SMILES:	c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6
InChi:	InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)
Definition date:	2016-05-09
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

9RU

9RU
Name:	[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium
Formula:	C31 H41 Cl2 N5 O2 Ru S
SMILES:	Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)cc3C)c(C)c1
InChi:	InChI=1S/C31H41N5O2S.2ClH.Ru/c1-19-12-20(2)29(21(3)13-19)35-10-11-36(18-35)30-22(4)14-24(15-23(30)5)16-32-27(37)9-7-6-8-26-28-25(17-39-26)33-31(38)34-28
Definition date:	2015-12-02
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium

6XX

6XX
Name:	8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Formula:	C28 H35 F2 N5 O3
SMILES:	CO[CH]1CNC[CH](OCC2CCC(F)(F)CC2)[CH]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35
InChi:	InChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1
Definition date:	2016-07-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	8-[[(3~{R},4~{R},5~{S})-3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]-5-methoxy-piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one

72M

72M
Name:	~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
Formula:	C27 H28 N6 O6
SMILES:	Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
InChi:	InChI=1S/C27H28N6O6/c1-14-4-6-15(7-5-14)9-16-10-17(21(35)18(34)11-16)26(38)29-8-2-3-19-22(36)23(37)27(39-19)33-13-32-20-24(28)30-12-31-25(20)33/h2-7,10-13,19,22-23,27,34-37H,8-9H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t19-,22-,23-,27-/m1/s1
Definition date:	2016-08-17
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide

HP5

HP5
Name:	Peroxidized Heme Form 2
Formula:	C34 H32 Fe N4 O6
SMILES:	OOC(c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
InChi:	InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
Definition date:	2016-08-10
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	{3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron

5KS

5KS
Name:	3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
Formula:	C28 H30 F2 N6 O8 S
SMILES:	C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n3nnc(c2ccc(F)cc2)c3)O4)n5cc(nn5)c6ccc(F)cc6)O
InChi:	InChI=1S/C28H30F2N6O8S/c29-15-5-1-13(2-6-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-3-7-16(30)8-4-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
Definition date:	2015-10-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside

5KT

5KT
Name:	3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
Formula:	C24 H28 N6 O8 S3
SMILES:	C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O
InChi:	InChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
Definition date:	2015-10-14
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside

6DA

6DA
Name:	N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
Formula:	C28 H25 N7 O S
SMILES:	C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)nc2)c34)cc5)s6)N7CCOCC7
InChi:	InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
Definition date:	2016-03-17
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine

6QA

6QA
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
Formula:	C32 H54 N7 O21 P3 S
SMILES:	C[CH]1O[CH](OCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34)[CH](O)C[CH]1O
InChi:	InChI=1S/C32H54N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h15-20,24-26,30-31,40-41,44-45H,4-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
Definition date:	2016-05-23
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate

56O

56O
Name:	N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine
Formula:	C30 H32 Cl N5 O10
SMILES:	c2cc(c1cc(CC(C(NC(C(NC(CCC(O)=O)C(=O)N)=O)CCC(O)=O)=O)CC(NO)=O)on1)ccc2c3cccc(c3)Cl
InChi:	InChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
Definition date:	2015-08-05
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	N-[(2R)-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}-4-(hydroxyamino)-4-oxobutanoyl]-L-alpha-glutamyl-L-alpha-glutamine

6CK

6CK
Name:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
Formula:	C16 H22 F3 N5 O15 P2
SMILES:	NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)cnc3C(=O)N4
InChi:	InChI=1S/C16H22F3N5O15P2/c17-16(18,19)10-7(27)6(26)9(29)14(37-10)38-41(33,34)39-40(31,32)35-1-3-5(25)8(28)13(36-3)24-2-21-4-11(24)22-15(20)23-12(4)30/h2-3,5-10,13-14,25-29H,1H2,(H,31,32)(H,33,34)(H3,20,22,23,30)/t3-,5-,6-,7+,8-,9+,10-,13-,14-/m1/s1
Definition date:	2016-03-11
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

6DO

6DO
Name:	(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:	C39 H65 N5 O8
SMILES:	CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C
InChi:	InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)/t25-,26+,28-,29-,30+,32-,33-,34-,35+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	(2~{S})-2-[[(2~{R},3~{R})-3-methoxy-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid

6Q4

6Q4
Name:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
Formula:	C28 H38 F3 N7 O2
SMILES:	c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
InChi:	InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
Definition date:	2016-05-20
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

YMX

YMX
Name:	Entrectinib
Formula:	C31 H34 F2 N6 O2
SMILES:	c6c4N=NC(=NC(=O)c2ccc(N1CCN(C)CC1)cc2NC3CCOCC3)c4cc(Cc5cc(F)cc(F)c5)c6
InChi:	InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
Definition date:	2016-08-01
Last modified:	2016-08-05
Release date:	2016-04-06
Identifier:	N-{5-[(3,5-difluorophenyl)methyl]-3H-indazol-3-ylidene}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide

55L

55L
Name:	(R)-4-(((S)-1-(((S)-1-amino-4-carboxy-1-oxobutan-2-yl)amino)-4-carboxy-1-oxobutan-2-yl)amino)-3-((3-(3'-chloro-[1,1'-biphenyl]-4-yl)isoxazol-5-yl)methyl)-4-oxobutanoate
Formula:	C30 H31 Cl N4 O10
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1onc(c1)c2ccc(cc2)c3cccc(c3)Cl)CC(O)=O
InChi:	InChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
Definition date:	2015-07-29
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	N-[(2R)-3-carboxy-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine

6CY

6CY
Name:	5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
Formula:	C28 H24 N6 O3
SMILES:	C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
InChi:	InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
Definition date:	2016-03-15
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile

6VZ

6VZ
Name:	(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide
Formula:	C27 H36 N6 O4
SMILES:	CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
InChi:	InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1
Definition date:	2016-07-08
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide

6WH

6WH
Name:	(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
Formula:	C31 H38 N6 O3
SMILES:	COc1cc(ccc1CN)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCCC[CH]3c4ccccc4)n5cc(nn5)C6CC6
InChi:	InChI=1S/C31H38N6O3/c1-40-29-15-22(13-14-23(29)17-32)31(39)36-18-24(37-19-27(34-35-37)21-11-12-21)16-28(36)30(38)33-26-10-6-5-9-25(26)20-7-3-2-4-8-20/h2-4,7-8,13-15,19,21,24-26,28H,5-6,9-12,16-18,32H2,1H3,(H,33,38)/t24-,25+,26-,28-/m0/s1
Definition date:	2016-07-11
Last modified:	2016-08-05
Release date:	2016-08-10
Identifier:	(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide

63J

63J
Name:	2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide
Formula:	C26 H24 F3 N7 O3 S
SMILES:	C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O
InChi:	InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
Definition date:	2016-01-19
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide

FUH

FUH
Name:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
Formula:	C20 H33 N3 O16 P2
SMILES:	C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
InChi:	InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16+,17-,19-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate

QUH

QUH
Name:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate
Formula:	C20 H33 N3 O16 P2
SMILES:	C[CH](O)CC(=O)N[CH]1[CH](O)[CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1O
InChi:	InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)15(16(27)10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/t9-,10-,11+,12-,14-,15+,16-,17-,19-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-methyl-3,5-bis(oxidanyl)-4-[[(3~{R})-3-oxidanylbutanoyl]amino]oxan-2-yl] hydrogen phosphate

4Q5

4Q5
Name:	N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
Formula:	C39 H67 N5 O7
SMILES:	N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
InChi:	InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
Definition date:	2015-05-08
Last modified:	2016-07-22
Release date:	2016-07-27
Identifier:	N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

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