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7EI

7EI
Name:	(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
Formula:	C34 H37 F3 N2 O6 S
SMILES:	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
InChi:	InChI=1S/C34H37F3N2O6S/c1-43-27-15-9-25(10-16-27)39(22-34(35,36)37)46(41,42)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-28(14-8-24)44-20-19-38-17-3-2-4-18-38/h5-16,29-30,33,40H,2-4,17-22H2,1H3/t29-,30+,33+/m1/s1
Definition date:	2021-08-11
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(1R,2S,4R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

PEE

PEE
Name:	1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
Formula:	C41 H78 N O8 P
SMILES:	NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
Synonyms:	DOPE
Definition date:	1999-07-08
Last modified:	2021-09-17
Identifier:	(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate

65I

65I
Name:	(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate
Formula:	C22 H44 N O8 P
SMILES:	NCCOP(OCC(COC(=O)CCCCC)OC(=O)CCCCCCCCCC)(O)=O
InChi:	InChI=1S/C22H44NO8P/c1-3-5-7-8-9-10-11-13-15-22(25)31-20(18-28-21(24)14-12-6-4-2)19-30-32(26,27)29-17-16-23/h20H,3-19,23H2,1-2H3,(H,26,27)/t20-/m1/s1
Definition date:	2020-12-18
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate

7Q9

7Q9
Name:	[(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate
Formula:	C29 H57 N O8 P
SMILES:	C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=CCCCCCCCC)OC(=O)CC
InChi:	InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1
Definition date:	2021-08-17
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-7-(propanoyloxy)-3,5,9-trioxa-4lambda~5~-phosphaheptacos-18-en-1-aminium

7T8

7T8
Name:	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate
Formula:	C31 H37 N O10
SMILES:	CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O
InChi:	InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1
Definition date:	2021-08-19
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate

73I

73I
Name:	(1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
Formula:	C26 H22 F3 N O6 S
SMILES:	O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1
InChi:	InChI=1S/C26H22F3NO6S/c27-26(28,29)14-30(17-5-11-20(33)12-6-17)37(34,35)22-13-21-23(15-1-7-18(31)8-2-15)24(25(22)36-21)16-3-9-19(32)10-4-16/h1-12,21-22,25,31-33H,13-14H2/t21-,22+,25+/m0/s1
Definition date:	2021-08-11
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(1S,2R,4S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

6IY

6IY
Name:	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
Formula:	C28 H56 N O8 P
SMILES:	NCCOP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O)O
InChi:	InChI=1S/C28H56NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
Definition date:	2020-12-17
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate

8BT

8BT
Name:	N-cyclopentylmethanesulfonamide
Formula:	C6 H13 N O2 S
SMILES:	O=S(=O)(C)NC1CCCC1
InChi:	InChI=1S/C6H13NO2S/c1-10(8,9)7-6-4-2-3-5-6/h6-7H,2-5H2,1H3
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-cyclopentylmethanesulfonamide

8C2

8C2
Name:	N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine
Formula:	C12 H21 N3
SMILES:	Cc1n[NH]c(C)c1CNC1CCCCC1
InChi:	InChI=1S/C12H21N3/c1-9-12(10(2)15-14-9)8-13-11-6-4-3-5-7-11/h11,13H,3-8H2,1-2H3,(H,14,15)
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclohexanamine

8CH

8CH
Name:	methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
Formula:	C9 H17 N O4 S
SMILES:	CC1CCCN(C1C(=O)OC)S(=O)(C)=O
InChi:	InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate

8CN

8CN
Name:	(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
Formula:	C9 H18 N2 O
SMILES:	CC1CCCCN1C(=O)C(C)N
InChi:	InChI=1S/C9H18N2O/c1-7-5-3-4-6-11(7)9(12)8(2)10/h7-8H,3-6,10H2,1-2H3/t7-,8+/m0/s1
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(2R)-2-amino-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

8CZ

8CZ
Name:	N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
Formula:	C11 H16 N2 O S
SMILES:	O=C(N(C)C(C)C1CC1)c1scnc1C
InChi:	InChI=1S/C11H16N2OS/c1-7-10(15-6-12-7)11(14)13(3)8(2)9-4-5-9/h6,8-9H,4-5H2,1-3H3/t8-/m0/s1
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

8D8

8D8
Name:	(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide
Formula:	C11 H14 N2 O2
SMILES:	O=C(NC(C)C1CC1)C1C=CC=NC1=O
InChi:	InChI=1S/C11H14N2O2/c1-7(8-4-5-8)13-11(15)9-3-2-6-12-10(9)14/h2-3,6-9H,4-5H2,1H3,(H,13,15)/t7-,9?/m1/s1
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(3S)-N-[(1R)-1-cyclopropylethyl]-2-oxo-2,3-dihydropyridine-3-carboxamide

8DH

8DH
Name:	N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
Formula:	C8 H17 N3 O3 S
SMILES:	O=C1CN(CCN1)S(=O)(=O)N(C)C(C)C
InChi:	InChI=1S/C8H17N3O3S/c1-7(2)10(3)15(13,14)11-5-4-9-8(12)6-11/h7H,4-6H2,1-3H3,(H,9,12)
Definition date:	2021-09-14
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide

3VI

3VI
Name:	1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
Formula:	C13 H14 N4 O2
SMILES:	ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1
InChi:	InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
Definition date:	2021-07-06
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}

4Y4

4Y4
Name:	1-[2-[(2R)-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
Formula:	C21 H27 N O3
SMILES:	CCCNC[CH](O)COc1ccccc1C(=O)CCc2ccccc2
InChi:	InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/t18-/m1/s1
Definition date:	2021-08-10
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	1-[2-[(2~{R})-2-oxidanyl-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one

TW8

TW8
Name:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
Formula:	C15 H14 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
InChi:	InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2
Definition date:	2021-01-14
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

VJZ

VJZ
Name:	5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine
Formula:	C23 H23 N7 O
SMILES:	CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5cnn(C)c5C
InChi:	InChI=1S/C23H23N7O/c1-15-11-18(20-12-25-29(4)16(20)2)6-7-19(15)22-26-27-23(31-22)28(3)13-17-5-8-21-24-9-10-30(21)14-17/h5-12,14H,13H2,1-4H3
Definition date:	2021-05-20
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	5-[4-(1,5-dimethylpyrazol-4-yl)-2-methyl-phenyl]-~{N}-(imidazo[1,2-a]pyridin-6-ylmethyl)-~{N}-methyl-1,3,4-oxadiazol-2-amine

VK2

VK2
Name:	4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile
Formula:	C24 H22 N8 O
SMILES:	CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
InChi:	InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3
Definition date:	2021-05-20
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile

VK5

VK5
Name:	~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine
Formula:	C32 H35 N9 O
SMILES:	CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23
InChi:	InChI=1S/C32H35N9O/c1-20-14-26(29-21(2)37-40(7)22(29)3)15-34-30(20)31-35-36-32(42-31)39(6)18-24-10-13-28-33-16-27(41(28)19-24)25-11-8-23(9-12-25)17-38(4)5/h8-16,19H,17-18H2,1-7H3
Definition date:	2021-05-20
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine

VKQ

VKQ
Name:	5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide
Formula:	C23 H27 N5 O2
SMILES:	CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O
InChi:	InChI=1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)
Definition date:	2021-05-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide

VKT

VKT
Name:	7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
Formula:	C21 H27 N5 O
SMILES:	CCC1=Cc2ccc(CN3CCN(CC3)c4ncc(C)n4C)cc2NC1=O
InChi:	InChI=1S/C21H27N5O/c1-4-17-12-18-6-5-16(11-19(18)23-20(17)27)14-25-7-9-26(10-8-25)21-22-13-15(2)24(21)3/h5-6,11-13H,4,7-10,14H2,1-3H3,(H,23,27)
Definition date:	2021-05-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one

VKW

VKW
Name:	8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one
Formula:	C20 H25 Cl N6 O
SMILES:	Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2
InChi:	InChI=1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)
Definition date:	2021-05-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one

UCW

UCW
Name:	tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate
Formula:	C26 H38 N8 O3
SMILES:	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
InChi:	InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
Synonyms:	~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate
Definition date:	2021-02-10
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate

ZJS

ZJS
Name:	N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
Formula:	C15 H22 N5 O7 P
SMILES:	C/C(C)=CCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
Definition date:	2021-04-30
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)

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