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FZO

FZO
Name:	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C23 H25 N7 O3
SMILES:	COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
InChi:	InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
Definition date:	2020-07-10
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

FZR

FZR
Name:	4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C17 H20 N8
SMILES:	Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1
InChi:	InChI=1S/C17H20N8/c1-25-10-13(9-20-25)22-17-23-15-14(11(7-18)8-19-15)16(24-17)21-12-5-3-2-4-6-12/h8-10,12H,2-6H2,1H3,(H3,19,21,22,23,24)
Definition date:	2020-07-10
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

G0U

G0U
Name:	4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C24 H27 N7 O2
SMILES:	COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O
InChi:	InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)
Definition date:	2020-07-14
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

G5C

G5C
Name:	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C19 H19 N7 O2
SMILES:	CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
InChi:	InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)
Definition date:	2020-07-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

FJL

FJL
Name:	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
Formula:	C36 H54 O10
SMILES:	CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
InChi:	InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
Definition date:	2020-05-22
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

EJR

EJR
Name:	N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Formula:	C20 H17 F N6 O
SMILES:	Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:	InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
Definition date:	2020-01-08
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

J3F

J3F
Name:	(5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Formula:	C26 H29 N3 O5 S
SMILES:	CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1
InChi:	InChI=1S/C26H29N3O5S/c1-4-29(5-2)18-8-11-20-21(16-24(30)34-22(20)15-18)28(3)12-13-33-19-9-6-17(7-10-19)14-23-25(31)27-26(32)35-23/h6-11,15-16,23H,4-5,12-14H2,1-3H3,(H,27,31,32)/t23-/m0/s1
Definition date:	2021-03-31
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(5~{S})-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

KK6

KK6
Name:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
Formula:	C31 H29 F N6 O3
SMILES:	COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
InChi:	InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3
Definition date:	2020-06-24
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

YEV

YEV
Name:	(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
Formula:	C30 H33 N5 O3
SMILES:	C(NC(=O)C(C)c1c(nc2c1cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cccc5)OC
InChi:	InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1
Definition date:	2021-02-23
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide

XNY

XNY
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H15 N4 O7 P
SMILES:	c3cc2c(ncn2C1OC(C(C1O)O)COP(=O)(O)O)c(N)n3
InChi:	InChI=1S/C11H15N4O7P/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(17)8(16)6(22-11)3-21-23(18,19)20/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1
Definition date:	2020-12-22
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine

WG7

WG7
Name:	(3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid
Formula:	C10 H15 N4 O4 P
SMILES:	C(CCNCc2cnc1C(NC=Nc12)=O)P(O)(O)=O
InChi:	InChI=1S/C10H15N4O4P/c15-10-9-8(13-6-14-10)7(5-12-9)4-11-2-1-3-19(16,17)18/h5-6,11-12H,1-4H2,(H,13,14,15)(H2,16,17,18)
Definition date:	2020-10-29
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl)phosphonic acid

XOU

XOU
Name:	(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
Formula:	C32 H30 N2 O4 S
SMILES:	N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
InChi:	InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine

XOY

XOY
Name:	(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:	C42 H40 Cl N3 O4 S
SMILES:	c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
InChi:	InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine

YG4

YG4
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:	C31 H46 N12 O25 P4
SMILES:	CO[CH]1[CH](O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5CN(C)C6=C5N=C(N)NC6=O)O[CH]1N7CNc8c(N)ncnc78
InChi:	InChI=1S/C31H46N12O25P4/c1-40-10-43(25-16(40)26(49)39-30(33)38-25)28-20(48)18(46)12(64-28)6-61-70(53,54)67-72(57,58)68-71(55,56)62-7-13-21(22(59-2)29(65-13)42-9-36-15-23(32)34-8-35-24(15)42)66-69(51,52)60-5-11-17(45)19(47)27(63-11)41-4-3-14(44)37-31(41)50/h3-4,8,11-13,17-22,27-29,36,45-48H,5-7,9-10H2,1-2H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,32,34,35)(H,37,44,50)(H3,33,38,39,49)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,27+,28-,29-/m1/s1
Definition date:	2021-03-01
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

YED

YED
Name:	(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
Formula:	C34 H51 N5 O7
SMILES:	O=C1C(NC(C(NC(C2N(C(C(N1)C(C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4c(n(c3)OC)cccc4
InChi:	InChI=1S/C34H51N5O7/c1-5-22(3)29-33(43)38-19-13-11-17-28(38)32(42)35-25(15-8-7-12-18-34(44,45)6-2)30(40)36-26(31(41)37-29)20-23-21-39(46-4)27-16-10-9-14-24(23)27/h9-10,14,16,21-22,25-26,28-29,44-45H,5-8,11-13,15,17-20H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,25-,26-,28+,29-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

YEM

YEM
Name:	N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
Formula:	C23 H29 N5 O2
SMILES:	O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(c3)cccc4)OC
InChi:	InChI=1S/C23H29N5O2/c1-4-5-9-19(26-22(29)16-13-28(2)14-16)21-24-12-20(25-21)17-11-15-8-6-7-10-18(15)27-23(17)30-3/h6-8,10-12,16,19H,4-5,9,13-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide

WDY

WDY
Name:	N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide
Formula:	C17 H13 N5 O
SMILES:	n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)n4
InChi:	InChI=1S/C17H13N5O/c23-17(14-6-2-4-12-10-19-22-16(12)14)20-13-5-1-3-11(9-13)15-7-8-18-21-15/h1-10H,(H,18,21)(H,19,22)(H,20,23)
Definition date:	2020-10-19
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide

R4Z

R4Z
Name:	6-ethyl-1-oxidanylidene-indene-4-carboxylic acid
Formula:	C12 H10 O3
SMILES:	CCc1cc(C(O)=O)c2C=CC(=O)c2c1
InChi:	InChI=1S/C12H10O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h3-6H,2H2,1H3,(H,14,15)
Definition date:	2020-09-02
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	6-ethyl-1-oxidanylidene-indene-4-carboxylic acid

WE1

WE1
Name:	4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
Formula:	C20 H27 N5 O3 S
SMILES:	n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3
InChi:	InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1
Definition date:	2020-10-19
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide

TLW

TLW
Name:	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formula:	C8 H14 O7
SMILES:	OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1
Definition date:	2021-01-11
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid

WU7

WU7
Name:	(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium
Formula:	C41 H82 N2 O6 P
SMILES:	C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O
InChi:	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1
Synonyms:	N-oleoylsphingosine-1-phosphocholine
Definition date:	2020-11-13
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium

WUA

WUA
Name:	(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium
Formula:	C47 H96 N2 O6 P
SMILES:	[N+](C)(CCOP(OCC(C(C=CCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C
InChi:	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1
Synonyms:	N-lignoceroylsphingosine-1-phosphocholine
Definition date:	2020-11-13
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium

QHJ

QHJ
Name:	(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Formula:	C42 H46 Cl N3 O6 S
SMILES:	N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
InChi:	InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine

QHP

QHP
Name:	(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
Formula:	C36 H40 N2 O6 S
SMILES:	c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6
InChi:	InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-({[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}sulfonyl)-L-alanine

QHS

QHS
Name:	(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Formula:	C32 H36 N2 O6 S
SMILES:	N(C(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C
InChi:	InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine

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