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SJH

SJH
Name:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
Formula:	C56 H93 N5 O22
SMILES:	CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
InChi:	InChI=1S/C56H93N5O22/c1-26(2)20-39(62)79-45-31(7)44(28(4)25-75-53-48(73-16)47(72-15)41(63)34(10)78-53)81-51(67)33(9)46(80-40-23-55(13,69)50(66)35(11)77-40)30(6)43(82-52-42(64)37(59-74-17)21-29(5)76-52)27(3)22-56(14,49(65)32(45)8)83-54(68)57-18-19-60-36(12)58-24-38(60)61(70)71/h24,26-35,40-48,50,52-53,63-64,66,69H,18-23,25H2,1-17H3,(H,57,68)/b59-37+/t27-,28-,29+,30+,31-,32+,33+,34+,35-,40-,41+,42+,43-,44+,45+,46-,47+,48+,50-,52-,53+,55+,56-/m0/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
Definition date:	2020-11-17
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate

KZD

KZD
Name:	(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
Formula:	C36 H44 F N3 O4
SMILES:	O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
InChi:	InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
Definition date:	2022-02-25
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid

0VL

0VL
Name:	benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate
Formula:	C23 H25 N5 O5
SMILES:	OC1=C(N=C(NC1=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCCc1ccncc1
InChi:	InChI=1S/C23H25N5O5/c1-23(2,28-22(32)33-14-16-6-4-3-5-7-16)21-26-17(18(29)20(31)27-21)19(30)25-13-10-15-8-11-24-12-9-15/h3-9,11-12,29H,10,13-14H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)
Definition date:	2021-06-17
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	benzyl [2-(5-hydroxy-6-oxo-4-{[2-(pyridin-4-yl)ethyl]carbamoyl}-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

MJN

MJN
Name:	N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
Formula:	C33 H35 N5 O4
SMILES:	O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(=O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1
InChi:	InChI=1S/C33H35N5O4/c1-21-16-30(39)36-27-10-8-23(17-26(21)27)19-31(40)38-14-12-22(13-15-38)18-29(32(41)34-2)37-33(42)28-11-9-25(20-35-28)24-6-4-3-5-7-24/h3-11,16-17,20,22,29H,12-15,18-19H2,1-2H3,(H,34,41)(H,36,39)(H,37,42)/t29-/m1/s1
Definition date:	2022-03-16
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide

N8R

N8R
Name:	Dyclonine
Formula:	C18 H27 N O2
SMILES:	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
InChi:	InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
Synonyms:	1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one
Definition date:	2022-03-25
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

66I

66I
Name:	{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)
Formula:	C20 H23 F2 N7 O9 S
SMILES:	Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(OC(F)F)c3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C20H23F2N7O9S/c21-20(22)38-18-12-15(24)25-7-26-16(12)29(27-18)19-14(32)13(31)11(37-19)6-36-39(34,35)28-17(33)10(23)5-8-1-3-9(30)4-2-8/h1-4,7,10-11,13-14,19-20,30-32H,5-6,23H2,(H,28,33)(H2,24,25,26)/t10-,11+,13+,14+,19+/m0/s1
Definition date:	2021-08-02
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	{(2R,3S,4R,5R)-5-[4-amino-3-(difluoromethoxy)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)

69X

69X
Name:	5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C19 H23 N6 O9 P
SMILES:	Oc1ccc(cc1)CC(N)C(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
Definition date:	2021-08-02
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine

O7W

O7W
Name:	~{N}-[(4-ethylphenyl)methyl]-3-[5-[2-(1~{H}-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-~{N}-methyl-propanamide
Formula:	C25 H28 N4 O2
SMILES:	CCc1ccc(CN(C)C(=O)CCc2oc(CCc3c[nH]c4ccccc34)nn2)cc1
InChi:	InChI=1S/C25H28N4O2/c1-3-18-8-10-19(11-9-18)17-29(2)25(30)15-14-24-28-27-23(31-24)13-12-20-16-26-22-7-5-4-6-21(20)22/h4-11,16,26H,3,12-15,17H2,1-2H3
Definition date:	2020-02-18
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	~{N}-[(4-ethylphenyl)methyl]-3-[5-[2-(1~{H}-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-~{N}-methyl-propanamide

VJT

VJT
Name:	(2-(4-(beta-L-fucopyranosylethynyl)phenyl)-2-methylpropan-1-amine
Formula:	C18 H25 N O4
SMILES:	C[CH]1O[CH](C#Cc2ccc(cc2)C(C)(C)CN)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C18H25NO4/c1-11-15(20)17(22)16(21)14(23-11)9-6-12-4-7-13(8-5-12)18(2,3)10-19/h4-5,7-8,11,14-17,20-22H,10,19H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1
Synonyms:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol
Definition date:	2021-05-20
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{S})-2-[2-[4-(1-azanyl-2-methyl-propan-2-yl)phenyl]ethynyl]-6-methyl-oxane-3,4,5-triol

X1V

X1V
Name:	5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
Formula:	C26 H32 Cl N5 O5 S3
SMILES:	CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
InChi:	InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1
Synonyms:	macrocycle X1vE
Definition date:	2020-05-26
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide

SJE

SJE
Name:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
Formula:	C58 H96 N4 O24 S
SMILES:	CON[CH]1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
InChi:	InChI=1S/C58H96N4O24S/c1-28(2)23-41(63)82-47-33(7)46(30(4)27-78-55-50(76-15)49(75-14)43(64)36(10)81-55)84-53(68)35(9)48(83-42-26-57(12,70)52(67)37(11)80-42)32(6)45(85-54-44(65)38(61-77-16)24-31(5)79-54)29(3)25-58(13,51(66)34(47)8)86-56(69)59-21-22-60-87(73,74)40-20-18-17-19-39(40)62(71)72/h17-20,28-38,42-50,52,54-55,60-61,64-65,67,70H,21-27H2,1-16H3,(H,59,69)/t29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,42-,43+,44+,45-,46+,47+,48-,49+,50+,52-,54-,55+,57+,58-/m0/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
Definition date:	2020-11-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate

9R6

9R6
Name:	(1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
Formula:	C15 H18 F3 N O4 S
SMILES:	C[S](=O)(=O)c1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F)(F)F
InChi:	InChI=1S/C15H18F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-8,11,13-14,19-21H,2-3H2,1H3/b19-7-/t11-,13+,14-/m0/s1
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(1~{R},2~{S},3~{R})-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol

9FI

9FI
Name:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
Formula:	C33 H41 N5 O2
SMILES:	NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
InChi:	InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1
Definition date:	2022-01-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide

MU6

MU6
Name:	dimethylpropanedioic acid
Formula:	C5 H8 O4
SMILES:	O=C(O)C(C)(C)C(=O)O
InChi:	InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	dimethylpropanedioic acid

OY3

OY3
Name:	(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
Formula:	C17 H18 Br N2 O7 P
SMILES:	O=C(O)C(Cc1cccc(Br)c1)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
InChi:	InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+
Definition date:	2022-05-18
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

7UQ

7UQ
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal

7UW

7UW
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal

FFI

FFI
Name:	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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] docosanethioate
Formula:	C43 H78 N7 O17 P3 S
SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
Synonyms:	Behenoyl-CoA
Definition date:	2022-04-24
Last modified:	2022-05-19
Release date:	2022-05-18
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] docosanethioate

WGR

WGR
Name:	dideoxymycobactin-838
Formula:	C47 H75 N5 O8
SMILES:	O=C(NC(CCCCNC(=O)/C=CCCCCCCCCCCCCCCCCC)C(=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1)c1ccccc1O
InChi:	InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1
Synonyms:	(2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate
Definition date:	2021-08-27
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate

ZMS

ZMS
Name:	N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
Formula:	C62 H76 Cl2 F2 N14 O11 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)COCCOCCOCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1
InChi:	InChI=1S/C62H76Cl2F2N14O11S2/c1-37-33-67-59(75-55(37)69-43-11-15-47(63)51(31-43)77-92(85,86)61(3,4)5)73-41-9-13-45(49(65)29-41)57(83)71-39-17-21-79(22-18-39)53(81)35-90-27-25-89-26-28-91-36-54(82)80-23-19-40(20-24-80)72-58(84)46-14-10-42(30-50(46)66)74-60-68-34-38(2)56(76-60)70-44-12-16-48(64)52(32-44)78-93(87,88)62(6,7)8/h9-16,29-34,39-40,77-78H,17-28,35-36H2,1-8H3,(H,71,83)(H,72,84)(H2,67,69,73,75)(H2,68,70,74,76)
Definition date:	2021-05-10
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}

ZMV

ZMV
Name:	N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}
Formula:	C66 H84 Cl2 F2 N14 O12 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCOCCC(=O)N1CCC(NC(=O)c2ccc(Nc3nc(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)c(C)cn3)cc2F)CC1
InChi:	InChI=1S/C66H84Cl2F2N14O12S2/c1-41-39-71-63(79-59(41)73-47-11-15-51(67)55(37-47)81-97(89,90)65(3,4)5)77-45-9-13-49(53(69)35-45)61(87)75-43-17-23-83(24-18-43)57(85)21-27-93-29-31-95-33-34-96-32-30-94-28-22-58(86)84-25-19-44(20-26-84)76-62(88)50-14-10-46(36-54(50)70)78-64-72-40-42(2)60(80-64)74-48-12-16-52(68)56(38-48)82-98(91,92)66(6,7)8/h9-16,35-40,43-44,81-82H,17-34H2,1-8H3,(H,75,87)(H,76,88)(H2,71,73,77,79)(H2,72,74,78,80)
Definition date:	2021-05-10
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide}

A0E

A0E
Name:	methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
Formula:	C27 H30 F N7 O3
SMILES:	Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1ccccc1CNCCC(=O)OC
InChi:	InChI=1S/C27H30FN7O3/c1-37-24-8-7-20(28)15-23(24)33-11-13-34(14-12-33)26-21-17-32-35(27(21)31-18-30-26)22-6-4-3-5-19(22)16-29-10-9-25(36)38-2/h3-8,15,17-18,29H,9-14,16H2,1-2H3
Definition date:	2021-11-03
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate

FDX

FDX
Name:	(2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:	C15 H25 N3 O6 S
SMILES:	CN(C)C(=O)C1CC(SC2CC(N=C2C(=O)O)C(CO)C(O)O)CN1
InChi:	InChI=1S/C15H25N3O6S/c1-18(2)13(20)10-3-7(5-16-10)25-11-4-9(8(6-19)14(21)22)17-12(11)15(23)24/h7-11,14,16,19,21-22H,3-6H2,1-2H3,(H,23,24)/t7-,8-,9-,10-,11+/m1/s1
Definition date:	2021-12-15
Last modified:	2022-05-13
Release date:	2022-05-18
Identifier:	(2R,4S)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S)-1,1,3-trihydroxypropan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid

ZN1

ZN1
Name:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide
Formula:	C64 H82 Cl F2 N15 O11 S2
SMILES:	CC(C)(C)S(=O)(=O)Nc1cc(ccc1Cl)Nc1nc(ncc1C)Nc1ccc(c(F)c1)C(=O)NC1CCN(CC1)C(=O)CCOCCOCCOCCNC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)NC4CCNCC4)c(F)c3)ncc2C)cc(NS(=O)(=O)C(C)(C)C)c1
InChi:	InChI=1S/C64H82ClF2N15O11S2/c1-39-37-70-61(78-56(39)72-46-11-14-51(65)54(36-46)81-95(89,90)64(6,7)8)76-44-10-13-50(53(67)35-44)60(86)75-43-17-23-82(24-18-43)55(83)19-25-91-27-29-93-30-28-92-26-22-69-58(84)41-31-47(33-48(32-41)80-94(87,88)63(3,4)5)73-57-40(2)38-71-62(79-57)77-45-9-12-49(52(66)34-45)59(85)74-42-15-20-68-21-16-42/h9-14,31-38,42-43,68,80-81H,15-30H2,1-8H3,(H,69,84)(H,74,85)(H,75,86)(H2,70,72,76,78)(H2,71,73,77,79)
Definition date:	2021-05-11
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide

ZNJ

ZNJ
Name:	N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
Formula:	C33 H41 F N8 O8 S
SMILES:	O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F
InChi:	InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1
Definition date:	2021-05-11
Last modified:	2022-05-06
Release date:	2022-05-11
Identifier:	N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid

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