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O3O

O3O
Name:	2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
Formula:	C21 H30 Cl2 N4 O2
SMILES:	ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C21H30Cl2N4O2/c22-15-19(28)25-10-5-16-6-13-27(14-7-16)20(29)21(8-11-24-12-9-21)26-18-3-1-17(23)2-4-18/h1-4,16,24,26H,5-15H2,(H,25,28)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide

O3S

O3S
Name:	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
Formula:	C17 H24 N4 O
SMILES:	CCC(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN
InChi:	InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)
Definition date:	2019-06-06
Last modified:	2024-09-27
Release date:	2019-06-26
Identifier:	N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide

O3T

O3T
Name:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C21 H26 Cl2 F2 N2 O3
SMILES:	FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
InChi:	InChI=1S/C21H26Cl2F2N2O3/c22-13-18(28)26-14-15-5-11-27(12-6-15)19(29)20(7-9-21(24,25)10-8-20)30-17-3-1-16(23)2-4-17/h1-4,15H,5-14H2,(H,26,28)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

G0F

G0F
Name:	[6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C12 H21 N2 O5 P S
SMILES:	CSCCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O
InChi:	InChI=1S/C12H21N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6,13,15H,3-5,7-8H2,1-2H3,(H2,16,17,18)
Definition date:	2020-07-14
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	[6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

O3U

O3U
Name:	N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
Formula:	C15 H18 N4 O S
SMILES:	CC(=O)NC1=NC(SC)=C(C#N)C2(CCCCC2)C1C#N
InChi:	InChI=1S/C15H18N4OS/c1-10(20)18-13-11(8-16)15(6-4-3-5-7-15)12(9-17)14(19-13)21-2/h11H,3-7H2,1-2H3,(H,18,19,20)/t11-/m1/s1
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide

O44

O44
Name:	4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
Formula:	C25 H27 F N8 O3 S
SMILES:	O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#C)=O)cc(n3)Nc4cc(nn4)C5CC5)F
InChi:	InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)
Definition date:	2016-06-01
Last modified:	2024-09-27
Release date:	2017-01-25
Identifier:	4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride

O49

O49
Name:	2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H26 Cl2 N2 O4
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3ccc(Cl)cc3
InChi:	InChI=1S/C20H26Cl2N2O4/c21-13-18(25)23-14-15-5-9-24(10-6-15)19(26)20(7-11-27-12-8-20)28-17-3-1-16(22)2-4-17/h1-4,15H,5-14H2,(H,23,25)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

O4I

O4I
Name:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
Formula:	C18 H24 Cl2 N2 O3
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:	InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide

A1H0F

A1H0F
Name:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
Formula:	C5 H8 F2 O3
SMILES:	OC[CH]1OCC(F)(F)[CH]1O
InChi:	InChI=1S/C5H8F2O3/c6-5(7)2-10-3(1-8)4(5)9/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
Definition date:	2023-12-15
Last modified:	2024-09-27
Release date:	2024-02-21
Identifier:	(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol

O4L

O4L
Name:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
Formula:	C17 H16 N4 O3
SMILES:	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C
InChi:	InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24)
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

G16

G16
Name:	1,6-di-O-phosphono-alpha-D-glucopyranose
Formula:	C6 H13 O12 P2
SMILES:	O=P([O-])(OC1OC(C(O)C(O)C1O)COP(=O)(O)O)O
InChi:	InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6-/m1/s1
Synonyms:	ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE
Definition date:	1999-08-11
Last modified:	2024-09-27
Identifier:	1-O-(hydroxyphosphinato)-6-O-phosphono-alpha-D-glucopyranose

O4R

O4R
Name:	2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl N2 O3
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccccc3
InChi:	InChI=1S/C20H27ClN2O3/c21-14-18(24)22-15-16-8-12-23(13-9-16)19(25)20(10-4-5-11-20)26-17-6-2-1-3-7-17/h1-3,6-7,16H,4-5,8-15H2,(H,22,24)
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2023-09-06
Identifier:	2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide

G1H

G1H
Name:	2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
Formula:	C16 H16 F3 N3 O4
SMILES:	C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
Definition date:	2018-08-21
Last modified:	2024-09-27
Release date:	2018-08-29
Identifier:	2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

A1H2E

A1H2E
Name:	1-[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]guanidine
Formula:	C17 H24 N4 O3 P
SMILES:	N[CH](CCCNC(N)=[NH2+])[P](=O)(Oc1ccccc1)Oc2ccccc2
InChi:	InChI=1S/C17H23N4O3P/c18-16(12-7-13-21-17(19)20)25(22,23-14-8-3-1-4-9-14)24-15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,18H2,(H4,19,20,21)/p+1/t16-/m1/s1
Definition date:	2024-01-17
Last modified:	2024-09-27
Release date:	2024-01-31
Identifier:	[azanyl-[[(4~{R})-4-azanyl-4-diphenoxyphosphoryl-butyl]amino]methylidene]azanium

O56

O56
Name:	1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
Formula:	C19 H26 Cl F3 N2 O2 S2
SMILES:	CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F
InChi:	InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-04-26
Identifier:	1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one

G1T

G1T
Name:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Formula:	C14 H14 F3 N3 O2 S
SMILES:	ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
InChi:	InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2
Definition date:	2018-08-22
Last modified:	2024-09-27
Release date:	2018-09-19
Identifier:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

O5C

O5C
Name:	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
Formula:	C18 H14 F N O2
SMILES:	Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O
InChi:	InChI=1S/C18H14FNO2/c1-11-16(12(2)21)15-5-3-4-10-20(15)17(11)18(22)13-6-8-14(19)9-7-13/h3-10H,1-2H3
Definition date:	2023-08-16
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one

G1X

G1X
Name:	(2S)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid
Formula:	C9 H9 N O4
SMILES:	N[CH](CC1=CC(=O)C(=O)C=C1)C(O)=O
InChi:	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
Synonyms:	L-dopaquinone
Definition date:	2020-07-15
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	(2~{S})-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid

O5I

O5I
Name:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C20 H27 Cl2 N3 O2
SMILES:	ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H27Cl2N3O2/c21-13-18(26)23-14-15-7-11-25(12-8-15)19(27)20(9-1-2-10-20)24-17-5-3-16(22)4-6-17/h3-6,15,24H,1-2,7-14H2,(H,23,26)
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

A1H4A

A1H4A
Name:	8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid
Formula:	C35 H37 F3 N6 O7 S
SMILES:	Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
InChi:	InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1
Synonyms:	LIPID FRAGMENT
Definition date:	2024-02-13
Last modified:	2024-09-27
Release date:	2024-05-22
Identifier:	8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7~{S})-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid

O5S

O5S
Name:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C31 H35 Cl N4 O4
SMILES:	CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
InChi:	InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

O5V

O5V
Name:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C25 H26 Br N3 O4
SMILES:	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O
InChi:	InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

G2F

G2F
Name:	2-deoxy-2-fluoro-alpha-D-glucopyranose
Formula:	C6 H11 F O5
SMILES:	FC1C(O)C(O)C(OC1O)CO
InChi:	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
Synonyms:	2-deoxy-2-fluoro-alpha-D-glucose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-deoxy-2-fluoro-alpha-D-glucopyranose

O5Y

O5Y
Name:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:	C27 H29 Br N4 O4
SMILES:	CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
InChi:	InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
Definition date:	2019-06-12
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

O64

O64
Name:	2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
Formula:	C12 H11 Cl F3 N O2
SMILES:	FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
InChi:	InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1
Definition date:	2010-09-20
Last modified:	2024-09-27
Identifier:	2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide

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