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V7N

V7N
Name:	(2~{E},4~{E},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E},26~{E},28~{E})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid
Formula:	C41 H54 O4
SMILES:	COC(C)(C)CC=CC(C)=CC=CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C=CC=C(C)C(O)=O
InChi:	InChI=1S/C41H54O4/c1-33(20-12-21-35(3)22-13-23-36(4)24-14-28-38(6)40(43)44)18-10-11-19-34(2)25-15-29-39(32-42)30-16-26-37(5)27-17-31-41(7,8)45-9/h10-12,14-21,23-30,32H,13,22,31H2,1-9H3,(H,43,44)/b11-10+,20-12+,24-14+,25-15+,27-17+,30-16+,33-18+,34-19+,35-21+,36-23+,37-26+,38-28+,39-29-
Definition date:	2021-04-23
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(2~{E},4~{E},6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E},26~{E},28~{E})-23-methanoyl-31-methoxy-2,6,10,14,19,27,31-heptamethyl-dotriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28-tridecaenoic acid

9ID

9ID
Name:	6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
Formula:	C22 H23 N7 O2
SMILES:	Cn1cc(Nc2ncc(nc2C(N)=O)C2=CCCC(NC(=O)c3ccccc3)C2)cn1
InChi:	InChI=1S/C22H23N7O2/c1-29-13-17(11-25-29)26-21-19(20(23)30)28-18(12-24-21)15-8-5-9-16(10-15)27-22(31)14-6-3-2-4-7-14/h2-4,6-8,11-13,16H,5,9-10H2,1H3,(H2,23,30)(H,24,26)(H,27,31)/t16-/m1/s1
Definition date:	2021-10-15
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide

8CK

8CK
Name:	N-(4-fluorophenyl)-4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
Formula:	C22 H23 F N4
SMILES:	C[CH]1N(CCc2ccccc12)c3nc(Nc4ccc(F)cc4)nc(C)c3C
InChi:	InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1
Synonyms:	R-revaprazan
Definition date:	2021-12-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	~{N}-(4-fluorophenyl)-4,5-dimethyl-6-[(1~{R})-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyrimidin-2-amine

VQA

VQA
Name:	10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
Formula:	C32 H40 O3
SMILES:	c4ccc(C(=C)/C31C(CC(CCCCCCCCCC(O)=O)=C1c2ccccc2)C(O)CC3)cc4
InChi:	InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28-,29+,32-/m0/s1
Definition date:	2020-09-08
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid

VQY

VQY
Name:	9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
Formula:	C36 H53 N O5 P
SMILES:	c4ccc(C(/C31C(CC(=C1c2ccccc2)CCCCCCCCCOP(OCC[N+](C)(C)C)(=O)O)C(O)CC3)=C)cc4
InChi:	InChI=1S/C36H52NO5P/c1-29(30-18-13-10-14-19-30)36-24-23-34(38)33(36)28-32(35(36)31-20-15-11-16-21-31)22-12-8-6-5-7-9-17-26-41-43(39,40)42-27-25-37(2,3)4/h10-11,13-16,18-21,33-34,38H,1,5-9,12,17,22-28H2,2-4H3/p+1/t33-,34+,36-/m0/s1
Definition date:	2020-09-09
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	2-{[(S)-hydroxy({9-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]nonyl}oxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium

E00

E00
Name:	benzyltrimethylammonium
Formula:	C10 H16 N
SMILES:	C[N+](C)(C)Cc1ccccc1
InChi:	InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1
Definition date:	2021-12-01
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	N,N,N-trimethyl(phenyl)methanaminium

F2D

F2D
Name:	3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one
Formula:	C19 H25 N O
SMILES:	O=C1c2ccccc2NC(CC=CCCCCCC)=C1C
InChi:	InChI=1S/C19H25NO/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20-17/h8-12,14H,3-7,13H2,1-2H3,(H,20,21)/b9-8+
Definition date:	2021-12-14
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	3-methyl-2-[(2E)-non-2-en-1-yl]quinolin-4(1H)-one

YQP

YQP
Name:	(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid
Formula:	C14 H21 N3 O7 S
SMILES:	O=C(O)C(N)CCS(=C)CC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChi:	InChI=1S/C14H21N3O7S/c1-25(5-3-7(15)13(21)22)6-8-10(19)11(20)12(24-8)17-4-2-9(18)16-14(17)23/h2,4,7-8,10-12,19-20H,1,3,5-6,15H2,(H,21,22)(H,16,18,23)/t7-,8+,10+,11+,12+,25-/m0/s1
Definition date:	2021-03-23
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl](methylidene)-lambda~4~-sulfanyl}-5'-deoxyuridine

LPG

LPG
Name:	(2S)-2-aminobut-3-ynoic acid
Formula:	C4 H5 N O2
SMILES:	C#CC(N)C(=O)O
InChi:	InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1
Synonyms:	2-AMINO-BUT-3-YNOIC ACID
Definition date:	2001-02-13
Last modified:	2022-02-22
Identifier:	(2S)-2-aminobut-3-ynoic acid

HWX

HWX
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid
Formula:	C11 H20 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCNCC(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C11H20N4O6/c1-6(10(19)15-21)13-11(20)8(14-7(2)16)3-4-12-5-9(17)18/h6,8,12,21H,3-5H2,1-2H3,(H,13,20)(H,14,16)(H,15,19)(H,17,18)/t6-,8+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid

HX6

HX6
Name:	N-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide
Formula:	C14 H14 N2 O4 S
SMILES:	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)cc1
InChi:	InChI=1S/C14H14N2O4S/c15-21(19,20)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)14(17)16-18/h1-8,18H,9H2,(H,16,17)(H2,15,19,20)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide

HX9

HX9
Name:	(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid
Formula:	C14 H24 N4 O7
SMILES:	C[CH](NC(=O)[CH](CCC[CH](NC(C)=O)C(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C14H24N4O7/c1-7(12(21)18-25)15-13(22)10(16-8(2)19)5-4-6-11(14(23)24)17-9(3)20/h7,10-11,25H,4-6H2,1-3H3,(H,15,22)(H,16,19)(H,17,20)(H,18,21)(H,23,24)/t7-,10+,11-/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid

HXF

HXF
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid
Formula:	C18 H26 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

5OI

5OI
Name:	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
Formula:	C18 H22 N4 O
SMILES:	CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
InChi:	InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine

5P6

5P6
Name:	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
Formula:	C20 H20 N4
SMILES:	CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
InChi:	InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile

5QI

5QI
Name:	N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
Formula:	C16 H19 F2 N3 O3
SMILES:	CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(cc1)c1cnco1
InChi:	InChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide

HXO

HXO
Name:	(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide
Formula:	C14 H20 N4 O6 S
SMILES:	C[CH](NC(=O)[CH](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C14H20N4O6S/c1-8(13(20)18-22)16-14(21)12(17-9(2)19)7-10-3-5-11(6-4-10)25(15,23)24/h3-6,8,12,22H,7H2,1-2H3,(H,16,21)(H,17,19)(H,18,20)(H2,15,23,24)/t8-,12+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2~{S})-2-acetamido-~{N}-[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide

HXR

HXR
Name:	N-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide
Formula:	C14 H14 N2 O4 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2
InChi:	InChI=1S/C14H14N2O4S/c15-21(19,20)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(17)16-18/h1-8,18H,9H2,(H,16,17)(H2,15,19,20)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide

HY6

HY6
Name:	N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide
Formula:	C10 H13 N3 O5 S
SMILES:	N[S](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1
InChi:	InChI=1S/C10H13N3O5S/c11-19(17,18)8-3-1-7(2-4-8)5-9(14)12-6-10(15)13-16/h1-4,16H,5-6H2,(H,12,14)(H,13,15)(H2,11,17,18)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide

HY9

HY9
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid
Formula:	C17 H30 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C17H30N4O6/c1-11(16(25)20-27)18-17(26)14(19-12(2)22)7-8-21(10-15(23)24)9-13-5-3-4-6-13/h11,13-14,27H,3-10H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)/t11-,14+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid

HYR

HYR
Name:	N-(2-phenoxyethyl)methanethioamide
Formula:	C9 H11 N O S
SMILES:	S=CNCCOc1ccccc1
InChi:	InChI=1S/C9H11NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,12)
Definition date:	2021-02-24
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-(2-phenoxyethyl)methanethioamide

GF6

GF6
Name:	1-[3-(trifluoromethyl)phenyl]urea
Formula:	C8 H7 F3 N2 O
SMILES:	NC(=O)Nc1cccc(c1)C(F)(F)F
InChi:	InChI=1S/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
Definition date:	2020-08-26
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	1-[3-(trifluoromethyl)phenyl]urea

QRT

QRT
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H14 N3 O10 P
SMILES:	NC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C10H14N3O10P/c11-8(17)3-1-5(14)12-10(18)13(3)9-7(16)6(15)4(23-9)2-22-24(19,20)21/h1,4,6-7,9,15-16H,2H2,(H2,11,17)(H,12,14,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
Definition date:	2020-07-31
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

QRZ

QRZ
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H14 N3 O9 P S
SMILES:	NC(=S)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C10H14N3O9PS/c11-8(24)3-1-5(14)12-10(17)13(3)9-7(16)6(15)4(22-9)2-21-23(18,19)20/h1,4,6-7,9,15-16H,2H2,(H2,11,24)(H,12,14,17)(H2,18,19,20)/t4-,6-,7-,9-/m1/s1
Definition date:	2020-07-31
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

0QQ

0QQ
Name:	N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
Formula:	C20 H20 F2 N4 O3 S
SMILES:	C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
InChi:	InChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1
Definition date:	2021-06-11
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-[3-[(4~{R},5~{R},6~{R})-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

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