 | | OMS | | Name: | 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C38 H50 N6 O9 S | | SMILES: | C1(C(CCCCCC=CC6C(NC(C2N1CC(C2)Oc4nc3c(ccc(c3)OC)nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6)NC(=O)OC7(C)CCC7)=O | | InChi: | InChI=1S/C38H50N6O9S/c1-23-32(40-29-19-25(51-4)13-14-27(29)39-23)52-26-20-30-31(45)42-38(34(47)43-54(49,50)37(3)17-18-37)21-24(38)11-8-6-5-7-9-12-28(33(46)44(30)22-26)41-35(48)53-36(2)15-10-16-36/h8,11,13-14,19,24,26,28,30H,5-7,9-10,12,15-18,20-22H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t24-,26-,28+,30+,38-/m1/s1 | | Synonyms: | P4-2 (NR02-61) | | Definition date: | 2019-06-28 | | Last modified: | 2021-03-01 | | Release date: | 2020-03-04 | | Identifier: | 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
|
 | | OMV | | Name: | 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C40 H54 N6 O9 S | | SMILES: | C4(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC6(C(C=CCCCCCC4NC(=O)OC5(CC)CCCC5)C6)C(NS(C7(CC7)C)(=O)=O)=O)=O | | InChi: | InChI=1S/C40H54N6O9S/c1-5-39(17-11-12-18-39)55-37(50)43-30-14-10-8-6-7-9-13-26-23-40(26,36(49)45-56(51,52)38(3)19-20-38)44-33(47)32-22-28(24-46(32)35(30)48)54-34-25(2)41-29-16-15-27(53-4)21-31(29)42-34/h9,13,15-16,21,26,28,30,32H,5-8,10-12,14,17-20,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/b13-9-/t26-,28-,30+,32+,40-/m1/s1 | | Synonyms: | P4-5 (NR01-97) | | Definition date: | 2019-06-28 | | Last modified: | 2021-03-01 | | Release date: | 2020-03-04 | | Identifier: | 1-ethylcyclopentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
|
 | | ON4 | | Name: | 1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate | | Formula: | C37 H48 N6 O9 S | | SMILES: | C5(N1C(CC(C1)Oc3nc2cc(OC)ccc2nc3C)C(=O)NC7(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6(C)CC6)C7)=O | | InChi: | InChI=1S/C37H48N6O9S/c1-22-31(39-28-18-24(50-4)12-13-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(3)16-17-36)20-23(37)10-8-6-5-7-9-11-27(32(45)43(29)21-25)40-34(47)52-35(2)14-15-35/h8,10,12-13,18,23,25,27,29H,5-7,9,11,14-17,19-21H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/b10-8-/t23-,25-,27+,29+,37-/m1/s1 | | Synonyms: | P4-1 (NR02-24) | | Definition date: | 2019-06-28 | | Last modified: | 2021-03-01 | | Release date: | 2020-03-04 | | Identifier: | 1-methylcyclopropyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate |
|
 | | OPC | | Name: | (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE | | Formula: | C45 H87 N O8 P | | SMILES: | O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)(C)COC(=O)CCCCCCC=C/CCCCCCCCC)CCCCCC/C=C/CCCCCCCCC | | InChi: | InChI=1S/C45H86NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)51-41-45(3,42-53-55(49,50)52-40-39-46(4,5)6)54-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h23-26H,7-22,27-42H2,1-6H3/p+1/b25-23-,26-24+/t45-/m1/s1 | | Synonyms: | DIOLEOYL-PHOSPHATIDYLCHOLINE | | Definition date: | 2003-10-02 | | Last modified: | 2021-03-01 | | Identifier: | (4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide |
|
 | | 9Z1 | | Name: | (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione | | Formula: | C23 H23 N5 O4 | | SMILES: | CC(C)(C35C2(NC(C(=C/c1cncn1)N2C(C(=C3)O)=O)=O)N(c4ccccc45)OC)/C=C | | InChi: | InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1 | | Synonyms: | Meleagrin | | Definition date: | 2017-06-27 | | Last modified: | 2021-03-01 | | Release date: | 2018-06-27 | | Identifier: | (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione |
|
 | | BEU | | Name: | N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE | | Formula: | C9 H16 N2 O4 | | SMILES: | O=C(NC1C(C=C(C(O)C1O)CO)N)C | | InChi: | InChI=1S/C9H16N2O4/c1-4(13)11-7-6(10)2-5(3-12)8(14)9(7)15/h2,6-9,12,14-15H,3,10H2,1H3,(H,11,13)/t6-,7+,8-,9-/m1/s1 | | Synonyms: | 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE | | Definition date: | 2007-07-03 | | Last modified: | 2021-03-01 | | Identifier: | N-[(1S,2R,5R,6R)-2-amino-5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]acetamide |
|
 | | PGX | | Name: | 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID | | Formula: | C20 H32 O6 | | SMILES: | O=C(O)CCC/C=CCC2C1OOC(C1)C2/C=C/C(OO)CCCCC | | InChi: | InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 | | Synonyms: | PROSTAGLANDIN G2 | | Definition date: | 1999-11-10 | | Last modified: | 2021-03-01 | | Identifier: | (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid |
|
 | | PJ2 | | Name: | (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid | | Formula: | C20 H30 O4 | | SMILES: | O=C(O)CCC/C=CCC1C=CC(=O)C1=C/CC(O)CCCCC | | InChi: | InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14-/t16-,17-/m0/s1 | | Synonyms: | delta12-prostaglandine J2 | | Definition date: | 2009-09-29 | | Last modified: | 2021-03-01 | | Identifier: | (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid |
|
 | | PLO | | Name: | (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE | | Formula: | C21 H32 O2 | | SMILES: | O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C | | InChi: | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 | | Synonyms: | PREGNENOLONE | | Definition date: | 2003-07-31 | | Last modified: | 2021-03-01 | | Identifier: | (3alpha,8alpha)-3-hydroxypregn-5-en-20-one |
|
 | | 6EU | | Name: | resiniferatoxin | | Formula: | C37 H40 O9 | | SMILES: | COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O | | InChi: | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 | | Synonyms: | RTX | | Definition date: | 2016-03-23 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-25 | | Identifier: | [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate |
|
 | | 98M | | Name: | 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one | | Formula: | C27 H31 Cl N8 O2 | | SMILES: | c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)CC=C)C(O)(C)C | | InChi: | InChI=1S/C27H31ClN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32) | | Synonyms: | RAC-IV-099 | | Definition date: | 2017-04-09 | | Last modified: | 2021-03-01 | | Release date: | 2018-04-04 | | Identifier: | 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
|
 | | 99J | | Name: | 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one | | Formula: | C26 H27 F3 N8 O2 | | SMILES: | c5c(Nc2ncc1C(=O)N(CC=C)N(c1n2)c3nc(ccc3)C(O)C(F)(F)F)ccc(N4CCN(C)CC4)c5 | | InChi: | InChI=1S/C26H27F3N8O2/c1-3-11-36-24(39)19-16-30-25(31-17-7-9-18(10-8-17)35-14-12-34(2)13-15-35)33-23(19)37(36)21-6-4-5-20(32-21)22(38)26(27,28)29/h3-10,16,22,38H,1,11-15H2,2H3,(H,30,31,33)/t22-/m0/s1 | | Synonyms: | RAC-IV-016 | | Definition date: | 2017-04-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-04-04 | | Identifier: | 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
|
 | | QEI | | Name: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C12 H15 N5 O3 | | SMILES: | O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O | | InChi: | InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1 | | Synonyms: | queuine | | Definition date: | 2007-12-13 | | Last modified: | 2021-03-01 | | Identifier: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
|
 | | B89 | | Name: | (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one | | Formula: | C17 H24 Cl N O4 | | SMILES: | Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC | | InChi: | InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1 | | Synonyms: | tepraloxydim | | Definition date: | 2009-10-19 | | Last modified: | 2021-03-01 | | Identifier: | (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one |
|
 | | BAG | | Name: | N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE | | Formula: | C13 H19 N5 O2 | | SMILES: | O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1 | | InChi: | InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17) | | Synonyms: | BENZOYL-L-ARGININE AMIDE | | Definition date: | 2004-05-13 | | Last modified: | 2021-03-01 | | Identifier: | N-{(1E)-1-[amino(hydroxy)methylidene]-4-carbamimidamidobutyl}benzamide |
|
 | | R27 | | Name: | N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide | | Formula: | C46 H73 N3 O12 | | SMILES: | C4C(C=C(/C)C3C(C)C(CC(=NNC(=O)C)C(C=C(CC(C)CC(OC)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O | | InChi: | InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1 | | Synonyms: | APX879 | | Definition date: | 2020-01-23 | | Last modified: | 2021-03-01 | | Release date: | 2020-12-16 | | Identifier: | N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide |
|
 | | R71 | | Name: | [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE | | Formula: | C23 H27 Br F N O2 | | SMILES: | O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(CC=C)C)cc2F | | InChi: | InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3 | | Synonyms: | Ro 48-8071 | | Definition date: | 2002-01-09 | | Last modified: | 2021-03-01 | | Identifier: | (4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone |
|
 | | 3GB | | Name: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide | | Formula: | C62 H117 N O18 | | SMILES: | O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1 | | Synonyms: | Globotrihexosylceramide | | Definition date: | 2011-08-04 | | Last modified: | 2021-03-01 | | Identifier: | N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide |
|
 | | 3IT | | Name: | 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one | | Formula: | C10 H10 O2 | | SMILES: | C=C(/C)C=1C=CC=CC(=O)C=1O | | InChi: | InChI=1S/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12) | | Synonyms: | 3-isopropenyl-tropolone | | Definition date: | 2015-03-20 | | Last modified: | 2021-03-01 | | Release date: | 2015-10-21 | | Identifier: | 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one |
|
 | | 3JN | | Name: | 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid | | Formula: | C12 H10 O6 | | SMILES: | O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O | | InChi: | InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+ | | Synonyms: | 3-carboxy-propenyl-phthalic acid | | Definition date: | 2014-08-27 | | Last modified: | 2021-03-01 | | Release date: | 2014-12-10 | | Identifier: | 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid |
|
 | | RRX | | Name: | (3R)-beta,beta-caroten-3-ol | | Formula: | C40 H56 O | | SMILES: | OC2CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C | | InChi: | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 | | Synonyms: | beta-Cryptoxanthin | | Definition date: | 2014-05-01 | | Last modified: | 2021-03-01 | | Release date: | 2014-09-03 | | Identifier: | (3R)-beta,beta-caroten-3-ol |
|
 | | CTX | | Name: | (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE | | Formula: | C26 H29 N O | | SMILES: | O(c1ccc(cc1)/C(c2ccccc2)=C(c3ccccc3)CC)CCN(C)C | | InChi: | InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- | | Synonyms: | TRANS FORM OF TAMOXIFEN | | Definition date: | 2005-01-14 | | Last modified: | 2021-03-01 | | Identifier: | 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine |
|
 | | 6S8 | | Name: | (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide | | Formula: | C42 H79 N O8 | | SMILES: | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCC=CCCCCCCCC | | InChi: | InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1 | | Synonyms: | N-(9Z-octadecenoyl)-1-beta-galactosyl-sphing-4-enine | | Definition date: | 2016-06-13 | | Last modified: | 2021-03-01 | | Release date: | 2017-12-13 | | Identifier: | (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide |
|
 | | D7S | | Name: | (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid | | Formula: | C27 H42 O3 | | SMILES: | O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C | | InChi: | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1 | | Synonyms: | (25S)-delta7-dafachronic acid | | Definition date: | 2011-11-18 | | Last modified: | 2021-03-01 | | Identifier: | (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid |
|
 | | BV1 | | Name: | [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE | | Formula: | C50 H72 N10 O20 | | SMILES: | [O-][N+](=O)c2cc(cc(OC1OC(CO)C(O)C(O)C1O)c2)C(=O)NCCCN3CCN(CC3)CCCNC=4C(=O)C(=O)C=4NCCCN5CCN(CC5)CCCNC(=O)c7cc(OC6OC(C(O)C(O)C6O)CO)cc([N+]([O-])=O)c7 | | InChi: | InChI=1S/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/t35-,36?,39+,40?,43+,44?,45-,46?,49+,50?/m1/s1 | | Synonyms: | BV1 | | Definition date: | 2003-11-07 | | Last modified: | 2021-03-01 | | Identifier: | 3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide |
|
