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GJN

GJN
Name:	4-phenyl-5H-pyridazino[4,3-b]indol-3-amine
Formula:	C16 H12 N4
SMILES:	Nc1nnc2c3ccccc3[NH]c2c1c1ccccc1
InChi:	InChI=1S/C16H12N4/c17-16-13(10-6-2-1-3-7-10)15-14(19-20-16)11-8-4-5-9-12(11)18-15/h1-9,18H,(H2,17,20)
Definition date:	2022-01-03
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	4-phenyl-5H-pyridazino[4,3-b]indol-3-amine

HOI

HOI
Name:	~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide
Formula:	C31 H29 N3 O5
SMILES:	COc1ccc(cc1COc2ccc(NC(C)=O)cc2)[CH]3Nc4cccc(O)c4C(=O)N3Cc5ccccc5
InChi:	InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)/t30-/m0/s1
Definition date:	2022-05-26
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	~{N}-[4-[[2-methoxy-5-[(2~{S})-5-oxidanyl-4-oxidanylidene-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]ethanamide

I1F

I1F
Name:	{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid
Formula:	C25 H25 N7 O6
SMILES:	N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O
InChi:	InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
Definition date:	2022-01-05
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	{5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid

I7R

I7R
Name:	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Formula:	C22 H32 N6 O3
SMILES:	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
InChi:	InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
Definition date:	2022-01-21
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

IR7

IR7
Name:	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid
Formula:	C19 H25 N3 O5
SMILES:	O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
InChi:	InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)
Definition date:	2022-01-26
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid

5I2

5I2
Name:	naphthalen-1-amine
Formula:	C10 H9 N
SMILES:	Nc1cccc2ccccc12
InChi:	InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
Definition date:	2021-08-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	naphthalen-1-amine

5IL

5IL
Name:	5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
Formula:	C20 H20 N4 O4 S
SMILES:	N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
InChi:	InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-17(25)12-15(20(26)19(13)18)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
Definition date:	2021-08-19
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide

W9V

W9V
Name:	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
Formula:	C21 H32 N6 O7
SMILES:	N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3
InChi:	InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
Definition date:	2020-10-04
Last modified:	2022-08-05
Release date:	2021-09-29
Identifier:	(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol

TKO

TKO
Name:	(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
Formula:	C12 H8 Br N3 O
SMILES:	Brc1cc2c(nc(N)nc2cc1)c1ccco1
InChi:	InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)
Definition date:	2022-07-27
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine

74I

74I
Name:	(Z)-2,3-bis(oxidanyl)prop-2-enoic acid
Formula:	C3 H4 O4
SMILES:	OC=C(O)C(O)=O
InChi:	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-
Synonyms:	2,3-dihydroxyacrylic acid
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(~{Z})-2,3-bis(oxidanyl)prop-2-enoic acid

76I

76I
Name:	(2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid
Formula:	C5 H11 N O4
SMILES:	CC(C)N(O)[CH](O)C(O)=O
InChi:	InChI=1S/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/t4-/m0/s1
Synonyms:	2-hydroxy-2-(hydroxy(isopropyl)amino)acetate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{S})-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid

78I

78I
Name:	(2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid
Formula:	C5 H8 O4
SMILES:	O[CH](C(O)=O)C1(O)CC1
InChi:	InChI=1S/C5H8O4/c6-3(4(7)8)5(9)1-2-5/h3,6,9H,1-2H2,(H,7,8)/t3-/m0/s1
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{R})-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid

7BI

7BI
Name:	dimethyl-[(Z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium
Formula:	C7 H13 O4 S
SMILES:	C[S+](C)CCC(O)=C(O)C(O)=O
InChi:	InChI=1S/C7H12O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h3-4H2,1-2H3,(H2-,8,9,10,11)/p+1/b6-5-
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	dimethyl-[(~{Z})-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium

7FI

7FI
Name:	(2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid
Formula:	C8 H16 O4
SMILES:	CC(C)CC[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C8H16O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1
Synonyms:	2R,3R-2,3-dihydroxy-6-methyl-heptanoate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{R},3~{R})-6-methyl-2,3-bis(oxidanyl)heptanoic acid

7XQ

7XQ
Name:	(1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol
Formula:	C12 H16 F N5 O3
SMILES:	Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH](CCO)[CH]3F
InChi:	InChI=1S/C12H16FN5O3/c13-6-5(1-2-19)9(20)10(21)8(6)18-4-17-7-11(14)15-3-16-12(7)18/h3-6,8-10,19-21H,1-2H2,(H2,14,15,16)/t5-,6+,8+,9+,10-/m0/s1
Definition date:	2022-03-02
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(1~{R},2~{S},3~{S},4~{R},5~{R})-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol

5E3

5E3
Name:	~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:	C17 H18 N2 O5 S
SMILES:	CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12
InChi:	InChI=1S/C17H18N2O5S/c1-4-12-11-9-13(16(23-3)10-15(11)24-18-12)19-25(20,21)17-8-6-5-7-14(17)22-2/h5-10,19H,4H2,1-3H3
Definition date:	2021-08-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

7I3

7I3
Name:	(Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid
Formula:	C8 H14 O4
SMILES:	CC(C)CCC(O)=C(O)C(O)=O
InChi:	InChI=1S/C8H14O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/b7-6-
Synonyms:	(Z)-2,3-dihydroxy-6-methyl-hept-2-enoate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(~{Z})-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid

7PZ

7PZ
Name:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C33 H56 N10 O5
SMILES:	CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:	InChI=1S/C33H56N10O5/c1-21(2)28-32(48)39-20-23-11-9-10-22(18-23)19-27(44)40-25(13-4-7-16-35)30(46)41-24(12-3-6-15-34)29(45)38-17-8-5-14-26(31(47)43-28)42-33(36)37/h9-11,18,21,24-26,28H,3-8,12-17,19-20,34-35H2,1-2H3,(H,38,45)(H,39,48)(H,40,44)(H,41,46)(H,43,47)(H4,36,37,42)/t24-,25-,26+,28+/m0/s1
Definition date:	2021-10-12
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

7Q3

7Q3
Name:	1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine
Formula:	C25 H47 N11 O6
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
InChi:	InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1
Definition date:	2021-10-12
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

7QG

7QG
Name:	1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
Formula:	C26 H49 N11 O6
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
InChi:	InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
Definition date:	2021-10-13
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

6I2

6I2
Name:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
Formula:	C46 H43 N3 O6
SMILES:	O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
InChi:	InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)
Definition date:	2021-08-05
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid

I2S

I2S
Name:	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
Formula:	C24 H20 Cl N3 O3 S
SMILES:	Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32
InChi:	InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
Definition date:	2022-01-07
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one

I61

I61
Name:	Inulanolide A
Formula:	C34 H44 O9
SMILES:	CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O
InChi:	InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1
Definition date:	2022-01-13
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate

IQC

IQC
Name:	1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
Formula:	C32 H38 Cl F N8 O
SMILES:	CCC(=O)N1CC2(CCN(CC2)c3nc(NC4CCN(C)CC4)nc5c(F)c(c(Cl)cc35)c6c(C)ccc7[nH]ncc67)C1
InChi:	InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)
Definition date:	2022-07-11
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

IQN

IQN
Name:	1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
Formula:	C33 H39 Cl F N7 O2
SMILES:	CCN1CCC(CC1)Oc2nc(N3CCC4(CC3)CN(C4)C(=O)CC)c5cc(Cl)c(c(F)c5n2)c6c(C)ccc7[nH]ncc67
InChi:	InChI=1S/C33H39ClFN7O2/c1-4-26(43)42-18-33(19-42)10-14-41(15-11-33)31-22-16-24(34)28(27-20(3)6-7-25-23(27)17-36-39-25)29(35)30(22)37-32(38-31)44-21-8-12-40(5-2)13-9-21/h6-7,16-17,21H,4-5,8-15,18-19H2,1-3H3,(H,36,39)
Definition date:	2022-07-11
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one

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