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M7Z
M7Z
Name:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
Formula:C20 H21 Cl N4 O
SMILES:Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21ClN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M82
M82
Name:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
Formula:C20 H21 I N4 O
SMILES:Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2
InChi:InChI=1S/C20H21IN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
M8K
M8K
Name:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
Formula:C21 H21 N5 O
SMILES:O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N
InChi:InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)
Definition date:2019-10-04
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
JWK
JWK
Name:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
Formula:C16 H15 F N4 O
SMILES:CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
InChi:InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)
Definition date:2019-04-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
063
063
Name:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
Formula:C53 H69 F N8 O13 S
SMILES:N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
InChi:InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1
Definition date:2019-08-20
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
N7Y
N7Y
Name:adenosine 3',5'-bis(trihydrogen diphosphate)
Formula:C10 H17 N5 O16 P4
SMILES:O(P(=O)(O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)n2cnc3c(ncnc23)N)O)=O
InChi:InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
Definition date:2019-05-06
Last modified:2019-11-01
Release date:2019-11-06
Identifier:adenosine 3',5'-bis(trihydrogen diphosphate)
L8S
L8S
Name:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
Formula:C10 H15 N4 O14 P3 S
SMILES:N2C(Nc1n(cnc1C2=O)C3C(O)C(O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=S)O3)=O
InChi:InChI=1S/C10H15N4O14P3S/c15-5-3(1-25-29(19,20)27-30(21,22)28-31(23,24)32)26-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
Definition date:2019-02-14
Last modified:2019-11-01
Release date:2019-11-06
Identifier:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-3,9-dihydro-1H-purine-2,6-dione
LD9
LD9
Name:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
Formula:C16 H13 N O3
SMILES:C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
InChi:InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
Definition date:2019-07-02
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
K4Y
K4Y
Name:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
Formula:C11 H12 N4 O3 S
SMILES:COc2ncnc(NS(c1ccc(cc1)N)(=O)=O)c2
InChi:InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
Definition date:2018-10-30
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
K7A
K7A
Name:5-hydroxypyrazine-2,3-dicarboxylic acid
Formula:C6 H4 N2 O5
SMILES:c1(c(C(O)=O)ncc(n1)O)C(O)=O
InChi:InChI=1S/C6H4N2O5/c9-2-1-7-3(5(10)11)4(8-2)6(12)13/h1H,(H,8,9)(H,10,11)(H,12,13)
Definition date:2018-11-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:5-hydroxypyrazine-2,3-dicarboxylic acid
K7D
K7D
Name:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
Formula:C16 H11 N O3
SMILES:c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
InChi:InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
Definition date:2018-11-05
Last modified:2019-11-01
Release date:2019-11-06
Identifier:4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
O5B
O5B
Name:trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
Formula:C29 H27 F8 N O5 S
SMILES:C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1
Definition date:2019-08-20
Last modified:2019-11-01
Release date:2019-11-06
Identifier:trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
O6S
O6S
Name:(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
Formula:C24 H19 N3 O5 S
SMILES:C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O
InChi:InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30)
Definition date:2019-06-14
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
O6V
O6V
Name:(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
Formula:C24 H19 N3 O4 S2
SMILES:CC(OC(=O)CC2Sc1ccccc1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O
InChi:InChI=1S/C24H19N3O4S2/c1-13(31-19(28)11-18-22(29)25-16-9-5-6-10-17(16)33-18)21-26-23(30)20-15(12-32-24(20)27-21)14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H,25,29)(H,26,27,30)/t13-,18-/m0/s1
Definition date:2019-06-14
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
OR4
OR4
Name:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
Formula:C17 H14 O4
SMILES:C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
InChi:InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)
Definition date:2019-07-02
Last modified:2019-11-01
Release date:2019-11-06
Identifier:[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
OVG
OVG
Name:(6-butoxy-1-benzofuran-3-yl)acetic acid
Formula:C14 H16 O4
SMILES:C(=O)(O)Cc2coc1c2ccc(c1)OCCCC
InChi:InChI=1S/C14H16O4/c1-2-3-6-17-11-4-5-12-10(7-14(15)16)9-18-13(12)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,16)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(6-butoxy-1-benzofuran-3-yl)acetic acid
OVJ
OVJ
Name:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
Formula:C17 H15 N O4
SMILES:c1(ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3
InChi:InChI=1S/C17H15NO4/c1-21-14-5-2-12(3-6-14)18-13-4-7-15-11(8-17(19)20)10-22-16(15)9-13/h2-7,9-10,18H,8H2,1H3,(H,19,20)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:{6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
OVS
OVS
Name:(6-phenoxy-1-benzofuran-3-yl)acetic acid
Formula:C16 H12 O4
SMILES:O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3
InChi:InChI=1S/C16H12O4/c17-16(18)8-11-10-19-15-9-13(6-7-14(11)15)20-12-4-2-1-3-5-12/h1-7,9-10H,8H2,(H,17,18)
Definition date:2019-07-09
Last modified:2019-11-01
Release date:2019-11-06
Identifier:(6-phenoxy-1-benzofuran-3-yl)acetic acid
OZV
OZV
Name:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
Formula:C10 H16 N5 O18 P5
SMILES:OP4(OP(OP(=O)(OP(O)(=O)OCC3C(C(C(n2c1c(c(N)ncn1)nc2)O3)O)O)OP(O4)(=O)O)(O)=O)=O
InChi:InChI=1S/C10H16N5O18P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-34(18,19)31-38(26)32-36(22,23)29-35(20,21)30-37(24,25)33-38/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Definition date:2019-07-22
Last modified:2019-11-01
Release date:2019-11-06
Identifier:5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine
P0J
P0J
Name:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
Formula:H4 O12 P4
SMILES:O1P(O)(OP(O)(=O)OP(OP1(=O)O)(=O)O)=O
InChi:InChI=1S/H4O12P4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)
Definition date:2019-07-22
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone
P0S
P0S
Name:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
Formula:H6 O18 P6
SMILES:O=P1(OP(=O)(O)OP(O)(OP(OP(OP(O)(O1)=O)(O)=O)(=O)O)=O)O
InChi:InChI=1S/H6O18P6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)
Definition date:2019-07-22
Last modified:2019-11-01
Release date:2019-11-06
Identifier:2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone
ZLK
ZLK
Name:zafirlukast
Formula:C31 H33 N3 O6 S
SMILES:COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
InChi:InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
Definition date:2019-06-12
Last modified:2019-10-25
Release date:2019-10-30
Identifier:cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate
XIS
XIS
Name:4-diphenylphosphanylbenzoic acid
Formula:C19 H15 O2 P
SMILES:OC(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3
InChi:InChI=1S/C19H15O2P/c20-19(21)15-11-13-18(14-12-15)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H,(H,20,21)
Definition date:2019-10-17
Last modified:2019-10-25
Release date:2019-10-30
Identifier:4-diphenylphosphanylbenzoic acid
ZRW
ZRW
Name:W-Zr-cluster
Formula:H2 O61 P2 W17 Zr
SMILES:O.O=[W]123O[Zr]45O[W]67(O[PH]89O[W]%10%11(=O)(O4)O[W]%12(=O)(O5)O[W]%13%14(=O)O[W]%15%16(=O)(O[PH]%17%18O[W]%19%20%21(=O)O[W]%22(=O)(O1)O[W]%23(=O)(O8)(O6)O[W](=O)(O7)(O[W]%24(=O)(O[W](=O)(O%23)(O%19)O[W]%25%26(=O)(O%24)O[W]%27(=O)(O%13)(O%15)O[W](=O)(O%20)(O[W](=O)(O%17)(O%14)(O[W](=O)(O9)(O2)(O%12)O%22)O%21)(O%25)[O]%18%26%27)O%16)O%10)O%11)O3
InChi:InChI=1S/2HO4P.H2O.52O.17W.Zr/c2*1-5(2,3)4
Definition date:2018-10-22
Last modified:2019-10-25
Release date:2019-10-30
Q0J
Q0J
Name:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
Formula:C19 H14 F N3
SMILES:c1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F
InChi:InChI=1S/C19H14FN3/c1-13-2-7-17-18(14-8-10-21-11-9-14)19(22-23(17)12-13)15-3-5-16(20)6-4-15/h2-12H,1H3
Definition date:2019-09-01
Last modified:2019-10-25
Release date:2019-10-30
Identifier:2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine

245663

数据于2025-12-03公开中

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