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ZPJ

ZPJ
Name:	cyclopropanecarboxylic acid
Formula:	C4 H6 O2
SMILES:	O=C(O)C1CC1
InChi:	InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
Definition date:	2021-05-18
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	cyclopropanecarboxylic acid

ZPM

ZPM
Name:	cyclobutanecarboxylic acid
Formula:	C5 H8 O2
SMILES:	O=C(O)C1CCC1
InChi:	InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)
Definition date:	2021-05-18
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	cyclobutanecarboxylic acid

ZPS

ZPS
Name:	cyclobutane-1,1-dicarboxylic acid
Formula:	C6 H8 O4
SMILES:	O=C(O)C1(CCC1)C(O)=O
InChi:	InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
Definition date:	2021-05-18
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	cyclobutane-1,1-dicarboxylic acid

XA4

XA4
Name:	(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
Formula:	C30 H38 N8 O2
SMILES:	c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
InChi:	InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
Definition date:	2020-12-07
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one

WDP

WDP
Name:	Sequanamycin 9
Formula:	C61 H102 N4 O20 S
SMILES:	CC3C(OC1C(C(/CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C(C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3)=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C
InChi:	InChI=1S/C61H102N4O20S/c1-32(2)25-45(66)81-51-39(9)50(34(4)30-77-58-54(75-18)53(74-17)47(67)42(12)80-58)83-56(70)41(11)52(82-46-26-35(5)65(16)29-37(7)78-46)38(8)49(84-57-48(68)44(64-76-19)27-36(6)79-57)33(3)28-61(15,55(69)40(51)10)85-59(71)63-60(13,14)31-62-86(72,73)43-23-21-20-22-24-43/h20-24,32-42,46-54,57-58,62,67-68H,25-31H2,1-19H3,(H,63,71)/b64-44+/t33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,46-,47+,48+,49-,50+,51+,52-,53+,54+,57-,58+,61-/m0/s1
Definition date:	2020-10-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-{[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propan-2-yl]-10-{[(2S,3R,4E,6R)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-7-[({2-methyl-1-[(phenylsulfonyl)amino]propan-2-yl}carbamoyl)oxy]-6,14-dioxo-12-{[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy}-1-oxacyclotetradecan-4-yl 3-methylbutanoate (non-preferred name)

XRP

XRP
Name:	3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
Formula:	C16 H15 N3 S
SMILES:	c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C
InChi:	InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
Definition date:	2021-01-07
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole

V4J

V4J
Name:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
Formula:	C18 H32 N2 O5 S
SMILES:	C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)=O
InChi:	InChI=1S/C18H32N2O5S/c1-2-13(21)6-5-9-24-10-11-25-16(22)8-4-3-7-15-17-14(12-26-15)19-18(23)20-17/h13-15,17,21H,2-12H2,1H3,(H2,19,20,23)/t13-,14+,15+,17+/m1/s1
Definition date:	2020-06-25
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

JBC

JBC
Name:	5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
Formula:	C14 H10 N2 O6
SMILES:	OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O
InChi:	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	5-[(~{E})-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid

JBF

JBF
Name:	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
Formula:	C15 H9 F N2 O3
SMILES:	OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F
InChi:	InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

JBL

JBL
Name:	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Formula:	C21 H15 N3 O4
SMILES:	OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
InChi:	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid

JBO

JBO
Name:	2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
Formula:	C14 H11 F3 N2 O2
SMILES:	Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
InChi:	InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid

JBR

JBR
Name:	4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
Formula:	C23 H16 O6
SMILES:	OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
InChi:	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
Definition date:	2021-05-12
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid

V85

V85
Name:	(2R)-N,3-diphenyl-2-sulfanyl-propanamide
Formula:	C15 H15 N O S
SMILES:	S[CH](Cc1ccccc1)C(=O)Nc2ccccc2
InChi:	InChI=1S/C15H15NOS/c17-15(16-13-9-5-2-6-10-13)14(18)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2,(H,16,17)/t14-/m1/s1
Synonyms:	N,3-diphenyl-2-sulfanylpropanamide
Definition date:	2021-04-26
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2~{R})-~{N},3-diphenyl-2-sulfanyl-propanamide

WOV

WOV
Name:	2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid
Formula:	C13 H13 N O3
SMILES:	c1(C)ccc(n1c2ccc(cc2C(O)=O)O)C
InChi:	InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17)
Definition date:	2020-11-02
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-hydroxybenzoic acid

VCW

VCW
Name:	[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Formula:	C9 H18 O10 S
SMILES:	OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
Synonyms:	sulfoquinovosyl glycerol
Definition date:	2021-05-05
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R})-2,3-bis(oxidanyl)propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

7ZB

7ZB
Name:	4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
Formula:	C26 H27 Br N6
SMILES:	Cc1cc(cc(C)c1)Nc1nccc(n1)c1c(ncn1C1CCNCC1)c1ccc(Br)cc1
InChi:	InChI=1S/C26H27BrN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

7ZK

7ZK
Name:	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:	C27 H29 I N6 O
SMILES:	NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChi:	InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine

7ZT

7ZT
Name:	2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:	C27 H29 I N6 O
SMILES:	NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChi:	InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine

81E

81E
Name:	(1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
Formula:	C27 H40 O8
SMILES:	C[CH]1CC=CC=CC=CC=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH](O)CC(=O)O1)C[CH](O)[CH]2C
InChi:	InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1
Definition date:	2021-11-10
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one

9IG

9IG
Name:	3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
Formula:	C18 H22 Cl N O
SMILES:	Clc1ccccc1CCCNC(C)c1cccc(OC)c1
InChi:	InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
Definition date:	2021-10-15
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine

9QU

9QU
Name:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
Formula:	C24 H27 N5 O
SMILES:	O=C(CNCc1cc2ccccc2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1
InChi:	InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+
Definition date:	2021-10-26
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide

7QU

7QU
Name:	1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
Formula:	C22 H26 Cl N7 O
SMILES:	Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21
InChi:	InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+
Definition date:	2021-08-18
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one

A8G

A8G
Name:	(2S)-oxetane-2-carboxylic acid
Formula:	C4 H6 O3
SMILES:	O=C(O)C1CCO1
InChi:	InChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1
Definition date:	2021-11-08
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2S)-oxetane-2-carboxylic acid

3IF

3IF
Name:	N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:	C25 H23 N5 O3
SMILES:	CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:	InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1
Definition date:	2021-07-16
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide

3IU

3IU
Name:	N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:	C27 H27 N5 O4
SMILES:	CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:	InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1
Definition date:	2021-07-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide

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