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OBV
OBV
Name:12,18-DIDECARBOXY-SIROHEME
Formula:C40 H44 Fe N4 O12
SMILES:O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
InChi:InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27
Definition date:2014-05-23
Last modified:2019-09-04
Release date:2014-06-11
Identifier:{3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+)
4S4
4S4
Name:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
Formula:C14 H11 Br2 N3 O4
SMILES:C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
InChi:InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)
Definition date:2015-05-19
Last modified:2019-09-04
Release date:2015-07-15
Identifier:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
57O
57O
Name:(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
Formula:C9 H11 N O4
SMILES:Cc1c(O)nc(c(C)c1O)CC(O)=O
InChi:InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)
Definition date:2015-08-11
Last modified:2019-09-04
Release date:2016-10-26
Identifier:(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
5DV
5DV
Name:methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
Formula:C20 H19 Cl N3 O3 P
SMILES:N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N
InChi:InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1
Definition date:2015-09-11
Last modified:2019-09-04
Release date:2016-02-17
Identifier:methyl (R)-(2-carbamoyl-5-chloro-1H-indol-3-yl)[3-(2-cyanoethyl)-5-methylphenyl]phosphinate
JC4
JC4
Name:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:C19 H19 N O10
SMILES:c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
InChi:InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
JC7
JC7
Name:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
Formula:C22 H25 F3 N2 O8 S
SMILES:c3ccc(OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(=O)(=O)C)ccc2)c3C(F)(F)F
InChi:InChI=1S/C22H25F3N2O8S/c1-11(29)26-18-20(31)19(30)16(10-28)35-21(18)34-15-8-4-7-14(22(23,24)25)17(15)12-5-3-6-13(9-12)27-36(2,32)33/h3-9,16,18-21,27-28,30-31H,10H2,1-2H3,(H,26,29)/t16-,18-,19+,20-,21-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
JCD
JCD
Name:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Formula:C21 H22 N2 O10
SMILES:[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
InChi:InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
Definition date:2018-08-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
BWR
BWR
Name:~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide
Formula:C20 H23 N5 O2 S
SMILES:NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4N=CNC(=O)c34)cc2
InChi:InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)
Definition date:2019-03-25
Last modified:2019-08-30
Release date:2019-09-04
Identifier:~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide
KHJ
KHJ
Name:1,1'-dimethyl-4,4'-bipyridin-1-ium
Formula:C12 H14 N2
SMILES:C[n+]2ccc(c1cc[n+](cc1)C)cc2
InChi:InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
Definition date:2018-12-07
Last modified:2019-08-30
Release date:2019-09-04
Identifier:1,1'-dimethyl-4,4'-bipyridin-1-ium
MF1
MF1
Name:[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
Formula:C29 H47 O4 P
SMILES:CCCCCCCCCCCCCCCCCCOC(P(O)(O)=O)c1cccc2c1cccc2
InChi:InChI=1S/C29H47O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-33-29(34(30,31)32)28-24-20-22-26-21-17-18-23-27(26)28/h17-18,20-24,29H,2-16,19,25H2,1H3,(H2,30,31,32)/t29-/m0/s1
Definition date:2019-03-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:[(S)-(naphthalen-1-yl)(octadecyloxy)methyl]phosphonic acid
MFJ
MFJ
Name:[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
Formula:C23 H29 O4 P
SMILES:c1ccc2c(cccc2c1)C(OCC=[C@H]/C=CCC/C=CCCC)P(=O)(O)O
InChi:InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1
Definition date:2019-03-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:[(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid
JLW
JLW
Name:3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
Formula:C22 H29 N5 O5 S
SMILES:CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O
InChi:InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1
Definition date:2019-03-11
Last modified:2019-08-30
Release date:2019-09-04
Identifier:3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
MWG
MWG
Name:(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
Formula:C10 H18 F2 O7 P2
SMILES:C=C/C(C)(CCC=C(/CF)CF)OP(=O)(O)OP(O)(O)=O
InChi:InChI=1S/C10H18F2O7P2/c1-3-10(2,6-4-5-9(7-11)8-12)18-21(16,17)19-20(13,14)15/h3,5H,1,4,6-8H2,2H3,(H,16,17)(H2,13,14,15)/t10-/m0/s1
Definition date:2019-04-23
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
LGQ
LGQ
Name:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Formula:C18 H13 F3 N6
SMILES:Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
InChi:InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
Definition date:2019-08-15
Last modified:2019-08-30
Release date:2019-09-04
Identifier:6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
NRS
NRS
Name:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Formula:C19 H15 N3 O4 S
SMILES:O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
InChi:InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
Definition date:2019-05-28
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
NRV
NRV
Name:N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
Formula:C16 H20 F N5 S
SMILES:Cn2c1ccc(cc1c3c2nc(SCCN(CC)CC)nn3)F
InChi:InChI=1S/C16H20FN5S/c1-4-22(5-2)8-9-23-16-18-15-14(19-20-16)12-10-11(17)6-7-13(12)21(15)3/h6-7,10H,4-5,8-9H2,1-3H3
Definition date:2019-05-28
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N,N-diethyl-2-[(8-fluoro-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethan-1-amine
NRY
NRY
Name:1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Formula:C21 H15 F2 N2 O
SMILES:c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
InChi:InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1
Definition date:2019-05-28
Last modified:2019-08-30
Release date:2019-09-04
Identifier:1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
K0W
K0W
Name:[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
Formula:C6 H20 O30 P8
SMILES:O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+/m0/s1
Definition date:2019-04-13
Last modified:2019-08-30
Release date:2019-09-04
Identifier:[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
K4J
K4J
Name:(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
Formula:C28 H23 B F2 N2 O6
SMILES:C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O
InChi:InChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1
Definition date:2018-10-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
K4M
K4M
Name:(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
Formula:C27 H21 B F2 N4 O4
SMILES:c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F
InChi:InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)
Definition date:2018-10-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
K4P
K4P
Name:6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:C27 H23 B Cl F N2 O6 S
SMILES:CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6
InChi:InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)
Definition date:2018-10-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
K4S
K4S
Name:(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
Formula:C26 H24 B F N2 O6 S
SMILES:CNC(c1c4c(oc1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B(O)O)c(c4)C5CC5)=O
InChi:InChI=1S/C26H24BFN2O6S/c1-29-26(31)24-21-13-20(15-3-4-15)22(14-23(21)36-25(24)16-5-9-18(28)10-6-16)30(37(2,34)35)19-11-7-17(8-12-19)27(32)33/h5-15,32-33H,3-4H2,1-2H3,(H,29,31)
Definition date:2018-10-29
Last modified:2019-08-30
Release date:2019-09-04
Identifier:(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
OOD
OOD
Name:2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
Formula:C23 H23 N7 O3
SMILES:C(=O)(OCC(Nc1n(nc(C(C)(C)C)c1)c2ccccc2)=O)c3ccc(cc3)n4cnnn4
InChi:InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)
Definition date:2019-07-02
Last modified:2019-08-30
Release date:2019-09-04
Identifier:2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
OOM
OOM
Name:N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
Formula:C22 H23 N7 O2 S
SMILES:CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4
InChi:InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31)
Definition date:2019-07-02
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-{[1-(4-hydroxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
B0U
B0U
Name:3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
Formula:C9 H19 N O5
SMILES:NCCOCCOCCOCCC(O)=O
InChi:InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)
Definition date:2018-12-27
Last modified:2019-08-23
Release date:2019-08-28
Identifier:3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid

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数据于2025-12-03公开中

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