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1YH

1YH
Name:	(3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Formula:	C29 H43 N5 O4
SMILES:	O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC3c4c(OCC3)cccc4)C5CCCCC5)C(NC)C
InChi:	InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
Definition date:	2013-08-02
Last modified:	2022-12-13
Release date:	2013-08-28
Identifier:	(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

88K

88K
Name:	(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Formula:	C30 H52 O3
SMILES:	CC1(C)CCC[C](C)(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C
InChi:	InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
Synonyms:	Panaxadiol
Definition date:	2021-11-30
Last modified:	2022-12-12
Release date:	2022-12-07
Identifier:	(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol

UFF

UFF
Name:	FE(7)-S(7) CLUSTER
Formula:	Fe7 S7
SMILES:	S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3
InChi:	InChI=1S/7Fe.HS.6S/h
Definition date:	2022-08-18
Last modified:	2022-12-09
Release date:	2022-12-14

SIQ

SIQ
Name:	methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Formula:	C22 H25 F2 N7 O3
SMILES:	FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC
InChi:	InChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1
Definition date:	2022-07-05
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

SJU

SJU
Name:	(furan-2-yl)acetic acid
Formula:	C6 H6 O3
SMILES:	O=C(O)Cc1ccco1
InChi:	InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
Definition date:	2022-07-06
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(furan-2-yl)acetic acid

KYF

KYF
Name:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate
Formula:	C20 H24 F N3 O2 S
SMILES:	O=C(OC1CN2CCC1CC2)NC(C)(C)c1csc(n1)c1ccc(F)cc1
InChi:	InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
Definition date:	2022-02-22
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl {2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate

XL4

XL4
Name:	(2R)-2-(1H-indol-3-yl)propan-1-amine
Formula:	C11 H14 N2
SMILES:	CC(CN)c1cnc2ccccc12
InChi:	InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m0/s1
Definition date:	2020-12-18
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(2R)-2-(1H-indol-3-yl)propan-1-amine

XLJ

XLJ
Name:	(2S)-2-(1H-indol-3-yl)propan-1-amine
Formula:	C11 H14 N2
SMILES:	CC(c1cnc2ccccc12)CN
InChi:	InChI=1S/C11H14N2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m1/s1
Definition date:	2020-12-18
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(2S)-2-(1H-indol-3-yl)propan-1-amine

KLC

KLC
Name:	(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one
Formula:	C24 H44 O8
SMILES:	CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[CH](O)CCC[CH](OC)[CH](O)C(=O)O1)OC
InChi:	InChI=1S/C24H44O8/c1-7-16(14-25)11-15(2)19-12-17(30-5)13-21(27)24(3,4)20(26)10-8-9-18(31-6)22(28)23(29)32-19/h11,16-22,25-28H,7-10,12-14H2,1-6H3/b15-11-/t16-,17-,18-,19+,20+,21+,22+/m1/s1
Definition date:	2022-05-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one

NUC

NUC
Name:	(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
Formula:	C23 H24 N4 O3
SMILES:	NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
InChi:	InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1
Definition date:	2022-04-08
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

OQ4

OQ4
Name:	2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide
Formula:	C32 H47 F N6 O4 S
SMILES:	CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)CC2CCC(NS(=O)(=O)CC)CC2)C1
InChi:	InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-
Definition date:	2022-03-31
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide

QFX

QFX
Name:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C17 H11 Cl N4 O
SMILES:	Clc1nnc2ccc(nn12)Oc1ccccc1c1ccccc1
InChi:	InChI=1S/C17H11ClN4O/c18-17-20-19-15-10-11-16(21-22(15)17)23-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H
Definition date:	2022-06-09
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine

TBW

TBW
Name:	3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
Formula:	C11 H12 N4 O3 S2
SMILES:	O=S(N)(=O)c1nnc(NC(=O)CCc2ccccc2)s1
InChi:	InChI=1S/C11H12N4O3S2/c12-20(17,18)11-15-14-10(19-11)13-9(16)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,17,18)(H,13,14,16)
Definition date:	2022-07-21
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	3-phenyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

TE3

TE3
Name:	2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
Formula:	C10 H16 N4 O3 S2
SMILES:	O=S(N)(=O)c1nnc(NC(=O)CC2CCCCC2)s1
InChi:	InChI=1S/C10H16N4O3S2/c11-19(16,17)10-14-13-9(18-10)12-8(15)6-7-4-2-1-3-5-7/h7H,1-6H2,(H2,11,16,17)(H,12,13,15)
Definition date:	2022-07-21
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	2-cyclohexyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

L82

L82
Name:	(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid
Formula:	C25 H26 N6 O2 S
SMILES:	OC(=O)[CH](CCCN1C(=S)NN=C1c2ccccc2)N(Cc3ccccn3)Cc4ccccn4
InChi:	InChI=1S/C25H26N6O2S/c32-24(33)22(13-8-16-31-23(28-29-25(31)34)19-9-2-1-3-10-19)30(17-20-11-4-6-14-26-20)18-21-12-5-7-15-27-21/h1-7,9-12,14-15,22H,8,13,16-18H2,(H,29,34)(H,32,33)/t22-/m0/s1
Definition date:	2022-06-20
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

RC6

RC6
Name:	1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone
Formula:	C10 H10 Cl N O
SMILES:	CC(=O)N1CCc2c(Cl)cccc12
InChi:	InChI=1S/C10H10ClNO/c1-7(13)12-6-5-8-9(11)3-2-4-10(8)12/h2-4H,5-6H2,1H3
Definition date:	2022-11-28
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone

RCU

RCU
Name:	ethyl 4-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-4-oxidanylidene-butanoate
Formula:	C15 H15 Cl F3 N O3
SMILES:	CCOC(=O)CCC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F
InChi:	InChI=1S/C15H15ClF3NO3/c1-2-23-13(22)6-5-12(21)20-8-7-9-11(20)4-3-10(16)14(9)15(17,18)19/h3-4H,2,5-8H2,1H3
Definition date:	2022-11-29
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	ethyl 4-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]-4-oxidanylidene-butanoate

RD9

RD9
Name:	methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate
Formula:	C14 H14 F3 N O3
SMILES:	COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
InChi:	InChI=1S/C14H14F3NO3/c1-21-13(20)6-5-12(19)18-8-7-9-10(14(15,16)17)3-2-4-11(9)18/h2-4H,5-8H2,1H3
Definition date:	2022-11-29
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate

RDO

RDO
Name:	ethyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate
Formula:	C15 H16 F3 N O3
SMILES:	CCOC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F
InChi:	InChI=1S/C15H16F3NO3/c1-2-22-14(21)7-6-13(20)19-9-8-10-11(15(16,17)18)4-3-5-12(10)19/h3-5H,2,6-9H2,1H3
Synonyms:	(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:	2022-11-29
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	ethyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate

REH

REH
Name:	1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone
Formula:	C13 H14 F N O
SMILES:	CC(=O)N1CC2(CCC2)c3c(F)cccc13
InChi:	InChI=1S/C13H14FNO/c1-9(16)15-8-13(6-3-7-13)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-8H2,1H3
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone

RFO

RFO
Name:	1-(4-chloranylindol-1-yl)-2-methoxy-ethanone
Formula:	C11 H10 Cl N O2
SMILES:	COCC(=O)n1ccc2c(Cl)cccc12
InChi:	InChI=1S/C11H10ClNO2/c1-15-7-11(14)13-6-5-8-9(12)3-2-4-10(8)13/h2-6H,7H2,1H3
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	1-(4-chloranylindol-1-yl)-2-methoxy-ethanone

RG0

RG0
Name:	1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
Formula:	C11 H9 Cl F3 N O
SMILES:	CC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F
InChi:	InChI=1S/C11H9ClF3NO/c1-6(17)16-5-4-7-9(16)3-2-8(12)10(7)11(13,14)15/h2-3H,4-5H2,1H3
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

RGO

RGO
Name:	(3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one
Formula:	C11 H9 F2 N O
SMILES:	FC1(F)C[CH]2Cc3ccccc3N2C1=O
InChi:	InChI=1S/C11H9F2NO/c12-11(13)6-8-5-7-3-1-2-4-9(7)14(8)10(11)15/h1-4,8H,5-6H2/t8-/m0/s1
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one

RGU

RGU
Name:	(3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
Formula:	C11 H11 N O
SMILES:	O=C1CC[CH]2Cc3ccccc3N12
InChi:	InChI=1S/C11H11NO/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9)11/h1-4,9H,5-7H2/t9-/m1/s1
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one

RIQ

RIQ
Name:	1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone
Formula:	C10 H9 Cl2 N O
SMILES:	CC(=O)N1CCc2c(Cl)c(Cl)ccc12
InChi:	InChI=1S/C10H9Cl2NO/c1-6(14)13-5-4-7-9(13)3-2-8(11)10(7)12/h2-3H,4-5H2,1H3
Definition date:	2022-11-30
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone

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