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83K

83K
Name:	N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
Formula:	C45 H64 N6 O6
SMILES:	O=C(CCC(CCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C)N1C(=O)C=C(OC)C1Cc1c[NH]c2ccccc12
InChi:	InChI=1S/C45H64N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,26-30,33,36-38,42,46H,19-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/t33-,36-,37-,38-,42-/m0/s1
Definition date:	2021-09-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide

83V

83V
Name:	(4S)-4-amino-6-phenylhexanoic acid
Formula:	C12 H17 N O2
SMILES:	O=C(O)CCC(N)CCc1ccccc1
InChi:	InChI=1S/C12H17NO2/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)/t11-/m0/s1
Definition date:	2021-09-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(4S)-4-amino-6-phenylhexanoic acid

84H

84H
Name:	(5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one
Formula:	C18 H17 N O2
SMILES:	O=C1C=C(OC)C(Cc2ccc(cc2)c2ccccc2)N1
InChi:	InChI=1S/C18H17NO2/c1-21-17-12-18(20)19-16(17)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,19,20)/t16-/m0/s1
Definition date:	2021-09-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one

84N

84N
Name:	(5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one
Formula:	C14 H14 N2 O2
SMILES:	O=C1C=C(OC)C(Cc2c[NH]c3ccccc23)N1
InChi:	InChI=1S/C14H14N2O2/c1-18-13-7-14(17)16-12(13)6-9-8-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,17)/t12-/m0/s1
Definition date:	2021-09-03
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one

9OZ

9OZ
Name:	N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
Formula:	C26 H29 N3 O2
SMILES:	CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1
InChi:	InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1
Definition date:	2021-10-22
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide

A87

A87
Name:	3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol
Formula:	C23 H36 N2 O
SMILES:	CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23
InChi:	InChI=1S/C23H36N2O/c1-2-3-14-25(15-12-19-8-6-4-5-7-9-19)16-13-20-18-24-23-17-21(26)10-11-22(20)23/h10-11,17-19,24,26H,2-9,12-16H2,1H3
Definition date:	2021-01-25
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol

6JI

6JI
Name:	5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Formula:	C24 H32 O4
SMILES:	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
InChi:	InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
Synonyms:	Resibufogenin
Definition date:	2022-02-15
Last modified:	2022-02-25
Release date:	2022-03-02

0V9

0V9
Name:	(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
Formula:	C37 H72 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1
Definition date:	2012-07-05
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate

7U8

7U8
Name:	methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
Formula:	C22 H14 Cl3 N3 O2
SMILES:	COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
InChi:	InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
Synonyms:	Lynamicin B
Definition date:	2021-10-26
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate

7US

7US
Name:	(3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate
Formula:	C48 H67 N7 O13
SMILES:	[O-][N+](=O)c1cnc(C)n1CCN1CCC2(CC1)NC=1C(=N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2C(=O)C=1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)CCO4
InChi:	InChI=1S/C48H67N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h22-27,31,39-40,43,52,57-59H,11-21H2,1-10H3,(H,50,62)/t23-,24+,25+,26+,27+,31-,39-,40+,43+,47-/m0/s1
Definition date:	2021-08-20
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

B5J

B5J
Name:	methyltriphenylphosphonium
Formula:	C19 H18 P
SMILES:	C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChi:	InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1
Definition date:	2021-11-12
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	methyl(triphenyl)phosphanium

39I

39I
Name:	~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
Formula:	C19 H18 N6 S
SMILES:	C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35
InChi:	InChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25)
Definition date:	2021-06-24
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine

TVQ

TVQ
Name:	1-isothiocyanato-3-methylsulfinyl-propane
Formula:	C5 H9 N O S2
SMILES:	C[S](=O)CCCN=C=S
InChi:	InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3/t9-/m1/s1
Synonyms:	iberin
Definition date:	2021-01-14
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	1-isothiocyanato-3-methylsulfinyl-propane

TZ8

TZ8
Name:	(2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C17 H30 N4 O6 S2
SMILES:	CCCCCCNC(=S)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
InChi:	InChI=1S/C17H30N4O6S2/c1-2-3-4-5-8-19-17(28)29-10-12(15(25)20-9-14(23)24)21-13(22)7-6-11(18)16(26)27/h11-12H,2-10,18H2,1H3,(H,19,28)(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t11-,12+/m1/s1
Definition date:	2021-01-14
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	(2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

TZQ

TZQ
Name:	5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid
Formula:	C12 H8 Cl F O4
SMILES:	OC(=O)c1oc(COc2ccc(F)c(Cl)c2)cc1
InChi:	InChI=1S/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
Definition date:	2021-01-15
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	5-[(3-chloranyl-4-fluoranyl-phenoxy)methyl]furan-2-carboxylic acid

U0W

U0W
Name:	5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid
Formula:	C15 H14 O4
SMILES:	OC(=O)c1oc(COc2ccc3CCCc3c2)cc1
InChi:	InChI=1S/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)
Synonyms:	5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid
Definition date:	2021-01-16
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid

U1E

U1E
Name:	~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine
Formula:	C14 H18 N2
SMILES:	CN(C)c1cccc2cccc(N(C)C)c12
InChi:	InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3
Definition date:	2021-01-18
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	~{N}1,~{N}1,~{N}8,~{N}8-tetramethylnaphthalene-1,8-diamine

U1Q

U1Q
Name:	5-fluoranylpyridin-2-amine
Formula:	C5 H5 F N2
SMILES:	Nc1ccc(F)cn1
InChi:	InChI=1S/C5H5FN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)
Definition date:	2021-01-18
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	5-fluoranylpyridin-2-amine

U1Z

U1Z
Name:	4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile
Formula:	C20 H19 N7
SMILES:	Cn1cc(CCn2cnc(c3cnn(C)c3)c2c4ccc(cc4)C#N)cn1
InChi:	InChI=1S/C20H19N7/c1-25-12-16(10-23-25)7-8-27-14-22-19(18-11-24-26(2)13-18)20(27)17-5-3-15(9-21)4-6-17/h3-6,10-14H,7-8H2,1-2H3
Synonyms:	BAZ2-ICR
Definition date:	2021-01-18
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzenecarbonitrile

U2E

U2E
Name:	methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
Formula:	C25 H31 N3 O6
SMILES:	CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2)C(=O)OC)C(C)=O
InChi:	InChI=1S/C25H31N3O6/c1-4-33-23-8-5-18(17(2)29)16-21(23)27-24(30)19-6-7-22(20(15-19)25(31)32-3)34-14-13-28-11-9-26-10-12-28/h5-8,15-16,26H,4,9-14H2,1-3H3,(H,27,30)
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate

U2K

U2K
Name:	1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone
Formula:	C16 H15 N3 O2
SMILES:	CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34
InChi:	InChI=1S/C16H15N3O2/c1-10-15(16-19(17-10)7-8-21-16)13-9-18(11(2)20)14-6-4-3-5-12(13)14/h3-6,9H,7-8H2,1-2H3
Definition date:	2021-01-19
Last modified:	2022-02-25
Release date:	2022-03-02
Identifier:	1-[3-(6-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone

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

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