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U2Q

U2Q
Name:	2-[(3-Nitro-2-pyridyl)thio]acetic acid
Formula:	C7 H6 N2 O4 S
SMILES:	OC(=O)CSc1ncccc1[N+]([O-])=O
InChi:	InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11)
Synonyms:	2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	2-(3-nitropyridin-2-yl)sulfanylethanoic acid

U2T

U2T
Name:	3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
Formula:	C13 H16 N4 O2
SMILES:	CC(C)(C)c1ccc(cc1)c2noc(n2)C(=O)NN
InChi:	InChI=1S/C13H16N4O2/c1-13(2,3)9-6-4-8(5-7-9)10-15-12(19-17-10)11(18)16-14/h4-7H,14H2,1-3H3,(H,16,18)
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide

U2W

U2W
Name:	4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one
Formula:	C4 H Cl2 N3 O3
SMILES:	ClC1=C(Cl)C(=NNC1=O)[N](=O)=O
InChi:	InChI=1S/C4HCl2N3O3/c5-1-2(6)4(10)8-7-3(1)9(11)12/h(H,8,10)
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one

U35

U35
Name:	(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Formula:	C24 H29 N5 O3
SMILES:	CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[CH](C(C)C)C(O)=O
InChi:	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
Synonyms:	(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

UGW

UGW
Name:	2,4-di~{tert}-butylphenol
Formula:	C14 H22 O
SMILES:	CC(C)(C)c1ccc(O)c(c1)C(C)(C)C
InChi:	InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Definition date:	2021-02-22
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	2,4-di~{tert}-butylphenol

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

ZKS

ZKS
Name:	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:	C6 H19 O27 P7
SMILES:	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O
InChi:	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1
Definition date:	2021-05-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

U3T

U3T
Name:	6-(2-prop-2-ynoxyphenyl)hexanoic acid
Formula:	C15 H18 O3
SMILES:	OC(=O)CCCCCc1ccccc1OCC#C
InChi:	InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)
Synonyms:	Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	6-(2-prop-2-ynoxyphenyl)hexanoic acid

U3W

U3W
Name:	2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
Formula:	C10 H10 N2 O2 S
SMILES:	CN1SC(=O)N(Cc2ccccc2)C1=O
InChi:	InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Definition date:	2021-01-20
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione

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

U4T

U4T
Name:	4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
Formula:	C13 H10 O2 S
SMILES:	OC(=O)c1sc2c(CCc3ccccc23)c1
InChi:	InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
Synonyms:	4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
Definition date:	2021-01-21
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

U58

U58
Name:	3-(quinazolin-4-ylsulfanyl)propanoic acid
Formula:	C11 H10 N2 O2 S
SMILES:	OC(=O)CCSc1ncnc2ccccc12
InChi:	InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)
Synonyms:	3-quinazolin-4-ylsulfanylpropanoic acid
Definition date:	2021-01-21
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	3-quinazolin-4-ylsulfanylpropanoic acid

U5H

U5H
Name:	(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
Formula:	C10 H12 N2 O
SMILES:	CN1[CH](CCC1=O)c2cccnc2
InChi:	InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
Definition date:	2021-01-22
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one

U5T

U5T
Name:	(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
Formula:	C16 H15 N3 O2
SMILES:	Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c3
InChi:	InChI=1S/C16H15N3O2/c1-10-4-5-13(6-11(10)2)15-18-14(16(20)21-15)7-12-8-17-19(3)9-12/h4-9H,1-3H3/b14-7+
Definition date:	2021-01-22
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

U5W

U5W
Name:	1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3
Formula:	C28 H42 O3
SMILES:	CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
InChi:	InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
Synonyms:	(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Definition date:	2021-01-22
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

U62

U62
Name:	4~{H}-thieno[3,2-c]chromene-2-carboxylic acid
Formula:	C12 H8 O3 S
SMILES:	OC(=O)c1sc2c(COc3ccccc23)c1
InChi:	InChI=1S/C12H8O3S/c13-12(14)10-5-7-6-15-9-4-2-1-3-8(9)11(7)16-10/h1-5H,6H2,(H,13,14)
Definition date:	2021-01-25
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	4~{H}-thieno[3,2-c]chromene-2-carboxylic acid

U65

U65
Name:	methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate
Formula:	C13 H10 O3 S
SMILES:	COC(=O)c1sc2c(COc3ccccc23)c1
InChi:	InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3
Definition date:	2021-01-25
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	methyl 4~{H}-thieno[3,2-c]chromene-2-carboxylate

UYH

UYH
Name:	[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
Formula:	C45 H86 O10
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42-,43+,44-,45-/m1/s1
Definition date:	2021-03-29
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate

U6K

U6K
Name:	(2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
Formula:	C20 H23 N5 O4
SMILES:	N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O
InChi:	InChI=1S/C20H23N5O4/c21-18-13-5-7-25(19(13)24-10-23-18)20-17(27)16(26)15(29-20)9-28-12-4-3-11-2-1-6-22-14(11)8-12/h1-8,10,13,15-20,26-27H,9,21H2,(H,23,24)/t13-,15+,16+,17+,18+,19-,20+/m0/s1
Definition date:	2021-01-25
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol

U7T

U7T
Name:	[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C12 H14 N5 O6 P
SMILES:	O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nccn4cnc23
InChi:	InChI=1S/C12H14N5O6P/c18-6-3-8(23-7(6)4-22-24(20)21)17-11-9(15-12(17)19)10-13-1-2-16(10)5-14-11/h1-2,5-8,18,20-21H,3-4H2,(H,15,19)/t6-,7+,8+/m0/s1
Synonyms:	7,8-dihydro-8-oxo-1,N6-ethenoadenine
Definition date:	2021-01-28
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite

J9X

J9X
Name:	2-(ethylamino)-2-oxidanylidene-ethanoic acid
Formula:	C4 H7 N O3
SMILES:	CCNC(=O)C(O)=O
InChi:	InChI=1S/C4H7NO3/c1-2-5-3(6)4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Definition date:	2021-05-01
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	2-(ethylamino)-2-oxidanylidene-ethanoic acid

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

V75

V75
Name:	(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid
Formula:	C10 H14 O8
SMILES:	CC(=O)O[CH]1CO[CH]([CH](O)[CH]1OC(C)=O)C(O)=O
InChi:	InChI=1S/C10H14O8/c1-4(11)17-6-3-16-9(10(14)15)7(13)8(6)18-5(2)12/h6-9,13H,3H2,1-2H3,(H,14,15)/t6-,7-,8+,9-/m0/s1
Definition date:	2021-04-21
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(2~{S},3~{S},4~{S},5~{S})-4,5-diacetyloxy-3-oxidanyl-oxane-2-carboxylic acid

V7B

V7B
Name:	[(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
Formula:	C43 H80 O15
SMILES:	CC(C)CCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C
InChi:	InChI=1S/C43H80O15/c1-29(2)21-17-13-9-5-7-11-15-19-23-34(46)53-27-31(55-35(47)24-20-16-12-8-6-10-14-18-22-30(3)4)28-54-42-40(52)38(50)41(33(26-45)57-42)58-43-39(51)37(49)36(48)32(25-44)56-43/h29-33,36-45,48-52H,5-28H2,1-4H3/t31-,32-,33-,36-,37+,38-,39-,40-,41-,42-,43-/m1/s1
Definition date:	2021-04-21
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	[(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate

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

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