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K4C

K4C
Name:	ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:	C16 H17 N5 O2
SMILES:	CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
InChi:	InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

K4X

K4X
Name:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
Formula:	C16 H16 F3 N3 O3 S
SMILES:	C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
InChi:	InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid

K5I

K5I
Name:	2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
Formula:	C19 H11 F3 N2 O2 S2
SMILES:	OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
InChi:	InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid

K5U

K5U
Name:	2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
Formula:	C16 H13 Cl N4 O S
SMILES:	Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
InChi:	InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

K69

K69
Name:	1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
Formula:	C17 H20 N6 O2
SMILES:	CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12
InChi:	InChI=1S/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
Definition date:	2022-05-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one

1YI

1YI
Name:	N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
Formula:	C32 H47 N3 O6 S
SMILES:	CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc3)c2
InChi:	InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
Synonyms:	LX2761
Definition date:	2022-01-26
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide

LNF

LNF
Name:	diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium
Formula:	C32 H38 N4 O
SMILES:	CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25
InChi:	InChI=1S/C32H36N4O/c1-6-36(7-2)20-10-19-33-32(37)24-17-15-23(16-18-24)27-25-13-9-12-22(4)30(25)35(5)31-26-14-8-11-21(3)28(26)34-29(27)31/h8-9,11-18H,6-7,10,19-20H2,1-5H3,(H,33,37)/p+2
Synonyms:	4,N5,9-Trimethyl-11-(4-((3-diethylaminopropyl)carbamoyl)phenyl-10H-indolo[3,2-b]quinolinium
Definition date:	2022-07-07
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	diethyl-[3-[[4-(4,5,9-trimethyl-10~{H}-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium

I7D

I7D
Name:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
Formula:	C42 H60 O3
SMILES:	COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
InChi:	InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+
Synonyms:	R.g.Keto-II
Definition date:	2022-06-10
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

I7I

I7I
Name:	[[(2~{S},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~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:	C37 H47 N9 O17 P2
SMILES:	CC[CH](N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)c7ccc(O)c(OC)c7
InChi:	InChI=1S/C37H47N9O17P2/c1-5-19(18-6-7-22(47)25(10-18)59-4)46-21-9-17(3)16(2)8-20(21)44(34-28(46)35(53)43-37(54)42-34)11-23(48)29(50)24(49)12-60-64(55,56)63-65(57,58)61-13-26-30(51)31(52)36(62-26)45-15-41-27-32(38)39-14-40-33(27)45/h6-10,14-15,19,23-24,26,29-31,36,47-52H,5,11-13H2,1-4H3,(H,55,56)(H,57,58)(H2,38,39,40)(H2,42,43,53,54)/t19-,23+,24-,26+,29+,30-,31-,36-/m1/s1
Definition date:	2022-02-17
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[[(2~{S},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~{S})-5-[5-[(1~{R})-1-(3-methoxy-4-oxidanyl-phenyl)propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

IH7

IH7
Name:	~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C28 H24 Br Cl2 N7 O4
SMILES:	C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
InChi:	InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
Definition date:	2022-06-30
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

KA9

KA9
Name:	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one
Formula:	C20 H19 N5 O S
SMILES:	CN1C(=O)N(C)c2cc(Nc3cc(SCc4ccccc4)ncn3)ccc12
InChi:	InChI=1S/C20H19N5OS/c1-24-16-9-8-15(10-17(16)25(2)20(24)26)23-18-11-19(22-13-21-18)27-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23)
Definition date:	2022-05-23
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	1,3-dimethyl-5-[[6-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]benzimidazol-2-one

KCB

KCB
Name:	(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C20 H21 Cl N4 O3
SMILES:	COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC
InChi:	InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1
Definition date:	2022-05-23
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

GY1

GY1
Name:	2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
Formula:	C42 H53 N O11
SMILES:	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
InChi:	InChI=1S/C42H53NO11/c1-48-34-20-18-27(22-35(34)49-2)17-19-33(29-14-11-15-31(23-29)53-26-38(44)45)54-42(47)32-16-9-10-21-43(32)41(46)39(28-12-7-6-8-13-28)30-24-36(50-3)40(52-5)37(25-30)51-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,44,45)/t32-,33+,39-/m0/s1
Definition date:	2022-02-04
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

M5U

M5U
Name:	dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate)
Formula:	C38 H42 N2 O12
SMILES:	COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[CH]([CH](O)C=CC)C(=O)OC
InChi:	InChI=1S/C38H42N2O12/c1-5-17-27(41)33(37(45)47-3)29-19-13-9-7-11-15-22-32-40-26(24-50-32)36(44)52-30(34(38(46)48-4)28(42)18-6-2)20-14-10-8-12-16-21-31-39-25(23-49-31)35(43)51-29/h5-18,21-24,27-30,33-34,41-42H,19-20H2,1-4H3/b11-7+,12-8+,13-9-,14-10-,17-5+,18-6+,21-16+,22-15+/t27-,28-,29-,30-,33-,34-/m0/s1
Synonyms:	methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate
Definition date:	2022-07-22
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate

M7L

M7L
Name:	3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
Formula:	C11 H16 N3 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c1O
InChi:	InChI=1S/C11H16N3O8P/c1-6-10(15)8(3-14-9(5-21-12)11(16)17)7(2-13-6)4-22-23(18,19)20/h2,15H,3-5,12H2,1H3,(H,16,17)(H2,18,19,20)/b14-9+
Definition date:	2022-07-26
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{E})-3-azanyloxy-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid

OCF

OCF
Name:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Formula:	C11 H15 N2 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
InChi:	InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+
Synonyms:	PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
Definition date:	2022-09-04
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid

AKF

AKF
Name:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
Formula:	C20 H24 F N3 O3 S
SMILES:	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1cc(O)c(F)cc1
InChi:	InChI=1S/C20H24FN3O3S/c1-20(2,23-19(26)27-16-10-24-7-5-12(16)6-8-24)17-11-28-18(22-17)13-3-4-14(21)15(25)9-13/h3-4,9,11-12,16,25H,5-8,10H2,1-2H3,(H,23,26)/t16-/m1/s1
Definition date:	2021-11-09
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluoro-3-hydroxyphenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

82Z

82Z
Name:	[(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate
Formula:	C27 H35 Cl N2 O7
SMILES:	CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
InChi:	InChI=1S/C27H35ClN2O7/c1-15-7-6-8-22(35-4)21(32)13-23(37-27(29)34)17(3)10-16(2)20(31)14-25(33)30-19-11-18(9-15)12-24(36-5)26(19)28/h6-8,10-12,17,20,22-23,31H,9,13-14H2,1-5H3,(H2,29,34)(H,30,33)/b8-6?,15-7+,16-10+/t17-,20-,22+,23-/m0/s1
Definition date:	2021-11-18
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate

83Z

83Z
Name:	(5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione
Formula:	C26 H34 Cl N O6
SMILES:	CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](O)CC1=O)C)c(Cl)c(OC)c2
InChi:	InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6?,15-7+,17-10+/t16-,20-,21-,23+/m0/s1
Definition date:	2021-11-22
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione

84E

84E
Name:	[(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H14 F3 N2 O8 P S
SMILES:	CC1=CN([CH]2C[CH](O)[C](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(=O)NC1=O
InChi:	InChI=1S/C11H14F3N2O8PS/c1-5-3-16(9(19)15-8(5)18)7-2-6(17)10(24-7,26-11(12,13)14)4-23-25(20,21)22/h3,6-7,17H,2,4H2,1H3,(H,15,18,19)(H2,20,21,22)/t6-,7+,10-/m0/s1
Definition date:	2021-11-24
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate

JKC

JKC
Name:	(2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:	C13 H18 N2 O4
SMILES:	N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
Definition date:	2022-08-18
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S})-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid

JKU

JKU
Name:	(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:	C31 H33 N9 O8
SMILES:	NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCNC(=O)OCc4ccccc4)C(O)=O
InChi:	InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
Definition date:	2022-08-18
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S})-2-[[(2~{S})-2-[2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid

8CW

8CW
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate
Formula:	C37 H49 Cl N7 O14 P
SMILES:	CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)O[C](N)(O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C)c(Cl)c(OC)c2
InChi:	InChI=1S/C37H49ClN7O14P/c1-18-7-6-8-25(54-4)24(47)13-26(20(3)10-19(2)23(46)14-29(48)44-22-11-21(9-18)12-27(55-5)30(22)38)58-37(40,51)59-60(52,53)56-15-28-32(49)33(50)36(57-28)45-17-43-31-34(39)41-16-42-35(31)45/h6-8,10-12,16-17,20,23,25-26,28,32-33,36,46,49-51H,9,13-15,40H2,1-5H3,(H,44,48)(H,52,53)(H2,39,41,42)/b8-6+,18-7+,19-10+/t20-,23-,25+,26-,28+,32+,33+,36+,37-/m0/s1
Definition date:	2021-12-06
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(~{S})-azanyl-[[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl]oxy]-oxidanyl-methyl] hydrogen phosphate

NV6

NV6
Name:	(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid
Formula:	C10 H12 N2 O4
SMILES:	NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
InChi:	InChI=1S/C10H12N2O4/c11-10(16)12-8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)(H3,11,12,16)/t8-/m0/s1
Definition date:	2022-08-23
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S})-2-(aminocarbonylamino)-3-(4-hydroxyphenyl)propanoic acid

8IF

8IF
Name:	(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione
Formula:	C20 H32 O5
SMILES:	CCCCCCCC(=O)[CH](C)C[CH](C)C(=O)[CH]1C(=O)OC(=C1OC)C
InChi:	InChI=1S/C20H32O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h13-14,17H,6-12H2,1-5H3/t13-,14-,17+/m0/s1
Definition date:	2021-10-19
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	(2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione

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