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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C43H78N10O11S/c1-10-25(8)34(52-40(60)32-15-13-17-53(32)42(62)28(14-11-12-16-44)47-36(56)27(45)20-54)41(61)49-29(18-22(2)3)37(57)46-26(9)35(55)48-30(19-23(4)5)38(58)50-31(21-65)39(59)51-33(24(6)7)43(63)64/h22-34,54,65H,10-21,44-45H2,1-9H3,(H,46,57)(H,47,56)(H,48,55)(H,49,61)(H,50,58)(H,51,59)(H,52,60)(H,63,64)/...
APLAPUANRPGIIG-FJXPXISUSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(O)=O
C43H78N10O11S
null
null
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-2-amino-3-hydroxypropanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-4-methylpentanamido]propanamido]-4-methylpentanamido]-3-sulfanylpropanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C20H18N2O2.ClH/c1-21-17-13-9-5-6-10-14(13)18(21)16-15(17)19(23)22(20(16)24)11-12-7-3-2-4-8-12;/h2-10,15-18H,11H2,1H3;1H/t15-,16+,17+,18-;
APLMFWCNXNRJMT-DPFKZJTMSA-N
Cl.[H][C@]12N(C)[C@]([H])(C3=CC=CC=C13)[C@@]1([H])C(=O)N(CC3=CC=CC=C3)C(=O)[C@@]21[H]
C20H19ClN2O2
null
null
(1R,8S,9S,13R)-11-benzyl-14-methyl-11,14-diazatetracyclo[6.5.1.0²,⁷.0⁹,¹³]tetradeca-2,4,6-triene-10,12-dione hydrochloride
null
null
null
InChI=1S/C24H21ClN4OS/c1-30-16-8-10-19-17(13-16)23(15-6-9-18-14(12-15)7-11-21(25)26-18)29-24(28-19)20-4-3-5-22(27-20)31-2/h3-7,9,11-12,16H,8,10,13H2,1-2H3
APLRLGXQEKZYMW-UHFFFAOYSA-N
COC1CCC2=NC(=NC(C3=CC4=C(C=C3)N=C(Cl)C=C4)=C2C1)C1=CC=CC(SC)=N1
C24H21ClN4OS
null
null
4-(2-chloroquinolin-6-yl)-6-methoxy-2-[6-(methylsulfanyl)pyridin-2-yl]-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C26H30N4O3/c1-4-30-18-22(17-27-30)19-5-9-23(10-6-19)28(2)26(32)29-15-13-21(14-16-29)25(31)20-7-11-24(33-3)12-8-20/h5-12,17-18,21H,4,13-16H2,1-3H3
APLWAOVHJRFEPM-UHFFFAOYSA-N
CCN1C=C(C=N1)C2=CC=C(C=C2)N(C)C(=O)N3CCC(CC3)C(=O)C4=CC=C(C=C4)OC
C26H30N4O3
CCN1C=C(C=N1)C2=CC=C(C=C2)N(C)C(=O)N3CCC(CC3)C(=O)C4=CC=C(C=C4)OC
N-[4-(1-ethylpyrazol-4-yl)phenyl]-4-(4-methoxybenzoyl)-N-methylpiperidine-1-carboxamide
N-[4-(1-ethyl-1H-pyrazol-4-yl)phenyl]-4-(4-methoxybenzoyl)-N-methylpiperidine-1-carboxamide
null
{"jp":1,"wo":1,"cn":1,"us":1}
null
InChI=1S/C31H30F2N8OS/c32-25-16-23(39-13-12-35-29(39)18-40(21-5-2-6-21)22-7-3-8-22)11-10-19(25)15-27(42)26-17-28(33)38-41(26)24-9-1-4-20(14-24)30-36-37-31(34)43-30/h1,4,9-14,16-17,21-22H,2-3,5-8,15,18H2,(H2,34,37)
APLXBLGPSALNCZ-UHFFFAOYSA-N
NC1=NN=C(S1)C1=CC=CC(=C1)N1N=C(F)C=C1C(=O)CC1=C(F)C=C(C=C1)N1C=CN=C1CN(C1CCC1)C1CCC1
C31H30F2N8OS
null
null
1-{1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-3-fluoro-1H-pyrazol-5-yl}-2-(4-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)ethan-1-one
null
null
null
InChI=1S/C22H32N2O/c1-15-10-11-19-21(2,3)12-7-13-22(19,4)16(15)14-20(25)24-18-9-6-5-8-17(18)23/h5-6,8-9,19H,7,10-14,23H2,1-4H3,(H,24,25)/t19-,22+/m0/s1
APMGTEAOWURFCG-SIKLNZKXSA-N
[H][C@@]12CCC(C)=C(CC(=O)NC3=C(N)C=CC=C3)[C@@]1(C)CCCC2(C)C
C22H32N2O
[H]C12CCC(C)=C(CC(=O)NC3=C(N)C=CC=C3)C1(C)CCCC2(C)C
null
2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-(2-aminophenyl)acetamide
null
null
null
InChI=1S/C156H254N46O45/c1-19-81(14)123(151(243)193-103(60-78(8)9)140(232)189-107(65-115(163)210)129(221)173-71-118(213)177-99(154(246)247)38-26-30-54-160)200-148(240)113(73-204)197-143(235)109(67-117(165)212)190-139(231)102(59-77(6)7)186-141(233)104(62-87-41-45-90(207)46-42-87)187-133(225)94(36-24-28-52-158)179-131(22...
APMHIZCOPUFGKL-UCZMEHCJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)...
C156H254N46O45
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydr...
null
null
null
InChI=1S/C29H28F2N2O2.ClH/c1-18-14-23-22(20(17-33-28(23)34)15-19-6-3-2-4-7-19)16-26(18)35-21-10-12-29(32,13-11-21)27-24(30)8-5-9-25(27)31;/h2-9,14,16-17,21H,10-13,15,32H2,1H3,(H,33,34);1H/t21-,29+;
APMKAALJEVUZTJ-CVNWPHSJSA-N
Cl.CC1=C(O[C@H]2CC[C@@](N)(CC2)C2=C(F)C=CC=C2F)C=C2C(CC3=CC=CC=C3)=CNC(=O)C2=C1
C29H29ClF2N2O2
null
null
4-benzyl-7-methyl-6-{[(1s,4s)-4-amino-4-(2,6-difluorophenyl)cyclohexyl]oxy}-1,2-dihydroisoquinolin-1-one hydrochloride
null
null
null
InChI=1S/C20H17Cl2N3O4S/c1-2-13-3-7-16(8-4-13)24-30(28,29)20-12-19(25(26)27)18(11-17(20)22)23-15-9-5-14(21)6-10-15/h3-12,23-24H,2H2,1H3
APMKUJIYRQBIEG-UHFFFAOYSA-N
CCC1=CC=C(N[S](=O)(=O)C2=CC(=C(NC3=CC=C(Cl)C=C3)C=C2Cl)[N](=O)=O)C=C1
C20H17Cl2N3O4S
null
null
2-chloro-4-[(4-chlorophenyl)amino]-N-(4-ethylphenyl)-5-nitrobenzene-1-sulfonamide
null
null
null
InChI=1S/C19H17Cl2NO4/c1-25-17-11-7-4-3-6-10(11)16(23)19(18(24)26-2)15(22(17)19)14-12(20)8-5-9-13(14)21/h3-9,15-17,23H,1-2H3/t15-,16+,17-,19+,22?/m1/s1
APMMCOXNSZEWHI-HSBCQMHCSA-N
CO[C@H]1N2[C@H](C3=C(Cl)C=CC=C3Cl)[C@]2([C@@H](O)C2=CC=CC=C12)C(=O)OC
C19H17Cl2NO4
COC1N2C(C3=C(Cl)C=CC=C3Cl)C2(C(O)C2=CC=CC=C12)C(=O)OC
null
methyl (1R,3R,8S,8aS)-1-(2,6-dichlorophenyl)-8-hydroxy-3-methoxy-1H,3H,8H,8aH-azirino[1,2-b]isoquinoline-8a-carboxylate
null
null
null
InChI=1S/C27H28ClN5O4S/c1-38(36,37)12-11-25-17-32(24-4-2-3-22(28)13-24)27(35)18-33(25)26(34)10-9-23-16-31(19-30-23)15-21-7-5-20(14-29)6-8-21/h2-8,13,16,19,25H,9-12,15,17-18H2,1H3/t25-/m0/s1
APMNQUBOUANKML-VWLOTQADSA-N
C[S](=O)(=O)CC[C@H]1CN(C(=O)CN1C(=O)CCC1=CN(CC2=CC=C(C=C2)C#N)C=N1)C1=CC(Cl)=CC=C1
C27H28ClN5O4S
CS(=O)(=O)CCC1CN(C(=O)CN1C(=O)CCC1=CN(CC2=CC=C(C=C2)C#N)C=N1)C1=CC(Cl)=CC=C1
null
4-[(4-{3-[(2S)-4-(3-chlorophenyl)-2-(2-methanesulfonylethyl)-5-oxopiperazin-1-yl]-3-oxopropyl}-1H-imidazol-1-yl)methyl]benzonitrile
null
null
null
InChI=1S/C32H23ClF3N7O7S/c1-16-10-18(11-16)25-22(14-37)40-42(26-21(33)13-19(15-38-26)32(34,35)36)27(25)39-31(46)50-30(28(51)41(2)20-6-4-3-5-7-20)49-29(45)17-8-9-24(44)23(12-17)43(47)48/h3-9,12-13,15,18,30,44H,1,10-11H2,2H3,(H,39,46)
APMVBFNXFPSPKM-UHFFFAOYSA-N
CN(C(=S)C(OC(=O)NC1=C(C2CC(=C)C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C#N)OC(=O)C1=CC(=C(O)C=C1)[N](=O)=O)C1=CC=CC=C1
C32H23ClF3N7O7S
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-cyano-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl}carbamoyl)oxy][methyl(phenyl)carbamothioyl]methyl 4-hydroxy-3-nitrobenzoate
null
null
null
InChI=1S/C21H21N3O2/c1-21(13-25)11-16-18(17(26)12-21)20(23-15-5-3-2-4-6-15)19(24-16)14-7-9-22-10-8-14/h2-10,23-25H,11-13H2,1H3
APMYDDHAGZKAPX-UHFFFAOYSA-N
CC1(CO)CC2=C(C(NC3=CC=CC=C3)=C(N2)C2=CC=NC=C2)C(=O)C1
C21H21N3O2
CC1(CC2=C(C(=O)C1)C(=C(N2)C3=CC=NC=C3)NC4=CC=CC=C4)CO
3-anilino-6-(hydroxymethyl)-6-methyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
6-(hydroxymethyl)-6-methyl-3-(phenylamino)-2-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indol-4-one
null
null
null
InChI=1S/C34H38N4O5S/c1-25(2)21-32(34(39)40)36-44(41,42)38-19-17-37(18-20-38)30-15-13-26(14-16-30)11-12-28-9-6-10-29(22-28)33-35-24-31(43-33)23-27-7-4-3-5-8-27/h3-16,22,24-25,32,36H,17-21,23H2,1-2H3,(H,39,40)/b12-11+/t32-/m1/s1
APMZNSKDLODDND-AVUDXHPJSA-N
CC(C)C[C@@H](N[S](=O)(=O)N1CCN(CC1)C1=CC=C(\C=C\C2=CC=CC(=C2)C2=NC=C(CC3=CC=CC=C3)O2)C=C1)C(O)=O
C34H38N4O5S
CC(C)CC(NS(=O)(=O)N1CCN(CC1)C1=CC=C(C=CC2=CC=CC(=C2)C2=NC=C(CC3=CC=CC=C3)O2)C=C1)C(O)=O
null
(2R)-2-{[(4-{4-[(E)-2-[3-(5-benzyl-1,3-oxazol-2-yl)phenyl]ethenyl]phenyl}piperazin-1-yl)sulfonyl]amino}-4-methylpentanoic acid
null
null
null
InChI=1S/C17H8F6IN3O2/c18-16(19,20)10-3-1-4-11(28-15-25-7-9(24)8-26-15)14(10)29-13-6-2-5-12(27-13)17(21,22)23/h1-8H
APNAYPDAEAKYHC-UHFFFAOYSA-N
FC(F)(F)C1=NC(OC2=C(OC3=NC=C(I)C=N3)C=CC=C2C(F)(F)F)=CC=C1
C17H8F6IN3O2
null
null
5-iodo-2-[3-(trifluoromethyl)-2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy]pyrimidine
null
null
null
InChI=1S/C12H9F3N4OS2/c1-6-9(10-11(22(2)20)21-5-16-10)18-8-3-7(12(13,14)15)4-17-19(6)8/h3-5H,1-2H3
APNBTCZHJCKLHJ-UHFFFAOYSA-N
CC1=C(N=C2C=C(C=NN12)C(F)(F)F)C1=C(SC=N1)[S](C)=O
C12H9F3N4OS2
null
null
5-methanesulfinyl-4-[3-methyl-7-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole
null
null
null
InChI=1S/C38H37F2N5O3/c1-3-24-6-4-7-29(20-24)36(41-48-22-25-10-12-28(13-11-25)37(39)40)30-18-19-35(32(21-30)27-16-17-27)47-23-33-31(26-14-15-26)8-5-9-34(33)45-38(46)44(2)42-43-45/h4-13,18-21,26-27,37H,3,14-17,22-23H2,1-2H3
APNDTODTUMJPEL-UHFFFAOYSA-N
CCC1=CC=CC(=C1)C(=NOCC1=CC=C(C=C1)C(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C38H37F2N5O3
null
null
1-[3-cyclopropyl-2-({2-cyclopropyl-4-[({[4-(difluoromethyl)phenyl]methoxy}imino)(3-ethylphenyl)methyl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H16BrNO4S/c1-3-22-16(20)11-13(19)9-6-7-10(17)14(21-2)12(9)18(15(11)23)8-4-5-8/h6-8,23H,3-5H2,1-2H3
APNHDOJEDKGGNU-UHFFFAOYSA-N
CCOC(=O)C1=C(S)N(C2CC2)C2=C(OC)C(Br)=CC=C2C1=O
C16H16BrNO4S
CCOC(=O)C1=C(N(C2=C(C1=O)C=CC(=C2OC)Br)C3CC3)S
ethyl 7-bromo-1-cyclopropyl-8-methoxy-4-oxo-2-sulfanylquinoline-3-carboxylate
ethyl 7-bromo-1-cyclopropyl-8-methoxy-4-oxo-2-sulfanyl-1,4-dihydroquinoline-3-carboxylate
null
{"ca":2,"ep":4,"jp":4,"no":2,"us":3,"wo":2}
null
InChI=1S/C19H15F4N3O/c1-12-10-24-11-14(16-5-3-4-8-25-16)18(12)26(2)17-7-6-13(9-15(17)20)27-19(21,22)23/h3-11H,1-2H3
APNIHVYVOXNXBP-UHFFFAOYSA-N
CN(C1=C(F)C=C(OC(F)(F)F)C=C1)C1=C(C)C=NC=C1C1=CC=CC=N1
C19H15F4N3O
null
null
N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N,5'-dimethyl-[2,3'-bipyridin]-4'-amine
null
null
null
InChI=1S/C19H17Cl2FN2/c1-3-24-19(18-16(21)5-4-6-17(18)22)15(12(2)23-24)11-13-7-9-14(20)10-8-13/h4-10H,3,11H2,1-2H3
APNIWNLCRRHHNT-UHFFFAOYSA-N
CCN1N=C(C)C(CC2=CC=C(Cl)C=C2)=C1C1=C(Cl)C=CC=C1F
C19H17Cl2FN2
null
null
5-(2-chloro-6-fluorophenyl)-4-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-1H-pyrazole
null
null
null
InChI=1S/C21H18FNO6/c1-2-26-21(25)20-19-16-15(13-5-3-4-6-14(13)27-19)18(28-23(16)29-20)17(24)11-7-9-12(22)10-8-11/h3-10,15-16,18-20H,2H2,1H3/t15-,16-,18-,19+,20+/m1/s1
APNKZNVPOQZFFD-ZJXIFLPPSA-N
CCOC(=O)[C@@H]1[C@@H]2[C@H]3[C@H]([C@@H](ON3O1)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5O2
C21H18FNO6
CCOC(=O)C1C2C3C(C(ON3O1)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5O2
ethyl (1R,9S,10S,14R,15R)-14-(4-fluorobenzoyl)-8,11,13-trioxa-12-azatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-triene-10-carboxylate
ethyl (1R,9S,10S,14R,15R)-14-(4-fluorobenzoyl)-8,11,13-trioxa-12-azatetracyclo[7.5.1.0²,⁷.0¹²,¹⁵]pentadeca-2,4,6-triene-10-carboxylate
{"alternativeParents":["CHEMONTID:0003410","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0002083","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0000158","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C16H14FN5O2/c17-10-1-2-11-12-3-4-22(8-14(12)20-13(11)5-10)16-18-6-9(7-19-16)15(23)21-24/h1-2,5-7,20,24H,3-4,8H2,(H,21,23)
APNMZNRKZOKPIE-UHFFFAOYSA-N
ONC(=O)C1=CN=C(N=C1)N1CCC2=C(C1)NC1=CC(F)=CC=C21
C16H14FN5O2
C1CN(CC2=C1C3=C(N2)C=C(C=C3)F)C4=NC=C(C=N4)C(=O)NO
2-(7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
2-{7-fluoro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-N-hydroxypyrimidine-5-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001859","CHEMONTID:0004196","CHEMONTID:0001321","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000376","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C52H87N15O11S/c1-29(2)26-39(47(73)65-40(27-32-28-59-34-15-7-6-14-33(32)34)50(76)67-24-13-19-41(67)48(74)63-38(51(77)78)20-25-79-5)64-45(71)35(16-8-10-21-53)61-44(70)36(17-9-11-22-54)62-49(75)42(31(4)68)66-46(72)37(60-43(69)30(3)55)18-12-23-58-52(56)57/h6-7,14-15,28-31,35-42,59,68H,8-13,16-27,53-55H2,1-5H3,(H,6...
APNNCJLSHPZBFW-BISRNHAESA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
C52H87N15O11S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]hexanamido]hexanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoic acid
null
null
null
InChI=1S/C32H32NO7PS/c1-22(34)21-40-32(38)30(33-29(37)28(23(2)35)31(33)42-20-19-27(36)39-3)41(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-20,23,28,31,35H,21H2,1-3H3/b20-19-/t23-,28-,31+/m1/s1
APNNTTRZFNAELV-OFCGPNNMSA-N
[H][C@]1([C@@H](C)O)[C@H](S\C=C/C(=O)OC)N(C(C(=O)OCC(C)=O)=[P](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1=O
C32H32NO7PS
[H]C1(C(C)O)C(SC=CC(=O)OC)N(C(C(=O)OCC(C)=O)=P(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C1=O
null
methyl (2Z)-3-{[(2S,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[2-oxo-2-(2-oxopropoxy)-1-(triphenyl-λ⁵-phosphanylidene)ethyl]azetidin-2-yl]sulfanyl}prop-2-enoate
null
null
null
InChI=1S/C27H22BrF2N5O/c1-33-22-10-11-23(28)32-24(22)26(21(16-31)27(33)36)35-14-12-34(13-15-35)25(17-2-6-19(29)7-3-17)18-4-8-20(30)9-5-18/h2-11,25H,12-15H2,1H3
APNNXDQEYWRVFP-UHFFFAOYSA-N
CN1C2=C(C(=C(C1=O)C#N)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)N=C(C=C2)Br
C27H22BrF2N5O
CN1C2=C(C(=C(C1=O)C#N)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)N=C(C=C2)Br
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
4-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-6-bromo-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carbonitrile
null
null
null
InChI=1S/C30H27N2.2C17H15N2.Ir/c1-29(2)24-17-11-16-22-21-14-7-8-15-23(21)28-31-25(20-12-5-3-6-13-20)27(32(28)26(22)24)30(29)18-9-4-10-19-30;2*1-14-7-6-8-15(2)17(14)19-12-11-18(13-19)16-9-4-3-5-10-16;/h3,5-8,11-14,16-17H,4,9-10,18-19H2,1-2H3;2*3-9,11-12H,1-2H3;/q-1;2*-3;+7
APNPGMCBHRHHHL-UHFFFAOYSA-N
C1(N2[C--]3=[Ir+7]456([C-]7=CC=CC=C7N3C=C2)=[C--]2N(C3=CC=CC=[C-]43)C=CN2C2=C(C=CC=C2C)C)=C(C=CC=C1C)C.C1=CC2=C3N4C(=[N]5C(=C4C4(C2(C)C)CCCCC4)C2=CC=CC=C2)C2=C(C=CC=[C-]62)C3=C1
C64H57IrN6
null
null
5'',5'''-bis(2,6-dimethylphenyl)-14',14'-dimethyl-11'-phenyl-10'λ⁵-dispiro[cyclohexane-1,13'-[1,10λ⁵]diaza-[9]iridahexacyclo[10.8.0.0²,¹⁰.0³,⁸.0⁴,¹⁹.0¹⁵,²⁰]icosane-9',7'':9',7'''-bis([2,5]diaza-[7]iridatricyclo[6.4.0.0²,⁶]dodecane]-1''(12''),1'''(12'''),2'(10'),3',3'',3''',5',6''(9'),6'''(9'),7',8'',8''',10'',10''',11'...
null
null
null
InChI=1S/C31H22F2N4O2/c32-21-12-19(13-22(33)14-21)30(39)28(29(38)18-6-2-1-3-7-18)31-36-26-11-10-23(15-27(26)37-31)34-16-20-17-35-25-9-5-4-8-24(20)25/h1-15,17,34-37H,16H2
APNQNNPZRXRVHV-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1)C(=O)C(C(=O)C1=CC=CC=C1)=C1NC2=CC=C(NCC3=CNC4=CC=CC=C34)C=C2N1
C31H22F2N4O2
null
null
1-(3,5-difluorophenyl)-2-(5-{[(1H-indol-3-yl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-phenylpropane-1,3-dione
null
null
null
InChI=1S/C15H10N6O4S/c1-3-9-4-5-11(13(19-9)14-12(6-16)25-21-20-14)24-15-17-7-10(8-18-15)26(2,22)23/h3-5,7-8H,1H2,2H3
APNSHKRLECMOSQ-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(N=C(C=C)C=C2)C2=C(ON=N2)C#N)N=C1
C15H10N6O4S
null
null
4-{6-ethenyl-3-[(5-methanesulfonylpyrimidin-2-yl)oxy]pyridin-2-yl}-1,2,3-oxadiazole-5-carbonitrile
null
null
null
InChI=1S/C37H38N6O6/c1-24-21-26-13-15-42-34(26)28(22-24)33(25-7-3-2-4-8-25)40-35(37(42)47)43-30(39-29-10-6-5-9-27(29)36(43)46)23-49-32(45)12-11-31(44)38-14-16-41-17-19-48-20-18-41/h2-10,21-22,35H,11-20,23H2,1H3,(H,38,44)
APNVRRQKEXFREY-UHFFFAOYSA-N
CC1=CC2=C3N(CCC3=C1)C(=O)C(N=C2C1=CC=CC=C1)N1C(COC(=O)CCC(=O)NCCN2CCOCC2)=NC2=CC=CC=C2C1=O
C37H38N6O6
CC1=CC2=C3C(=C1)C(=NC(C(=O)N3CC2)N4C(=NC5=CC=CC=C5C4=O)COC(=O)CCC(=O)NCCN6CCOCC6)C7=CC=CC=C7
null
(3-{6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-4,6,8(13),9-tetraen-11-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)methyl 3-{[2-(morpholin-4-yl)ethyl]carbamoyl}propanoate
{"alternativeParents":["CHEMONTID:0000485","CHEMONTID:0000060","CHEMONTID:0000211","CHEMONTID:0000291","CHEMONTID:0000324","CHEMONTID:0002279","CHEMONTID:0001096","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0000160","CHEMONTID:000167...
{"ep":2,"us":2}
null
InChI=1S/C22H23BrN2O/c23-15-4-7-19-18(14-15)22-17-6-9-21(26)16(17)5-8-20(22)25(19)13-12-24-10-2-1-3-11-24/h4-5,7-8,14H,1-3,6,9-13H2
APNWQWKWTILICQ-UHFFFAOYSA-N
C1CCN(CC1)CCN2C3=C(C=C(C=C3)Br)C4=C2C=CC5=C4CCC5=O
C22H23BrN2O
C1CCN(CC1)CCN2C3=C(C=C(C=C3)Br)C4=C2C=CC5=C4CCC5=O
9-bromo-6-(2-piperidin-1-ylethyl)-1,2-dihydrocyclopenta[c]carbazol-3-one
9-bromo-6-[2-(piperidin-1-yl)ethyl]-1H,2H,3H,6H-cyclopenta[c]carbazol-3-one
null
{"wo":1}
null
InChI=1S/C43H69N5O17/c1-7-23(4)32(45-24(5)51)41(60)47-27(39(58)48-31(22(2)3)40(59)44-17-13-9-12-16-30(53)61-20-26-14-10-8-11-15-26)21-62-42-33(46-25(6)52)38(35(55)29(19-50)63-42)65-43-37(57)36(56)34(54)28(18-49)64-43/h8,10-11,14-15,22-23,27-29,31-38,42-43,49-50,54-57H,7,9,12-13,16-21H2,1-6H3,(H,44,59)(H,45,51)(H,46,52)...
APNXBXFOVIWENA-UHFFFAOYSA-N
CCC(C)C(NC(C)=O)C(=O)NC(COC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1NC(C)=O)C(=O)NC(C(C)C)C(=O)NCCCCCC(=O)OCC1=CC=CC=C1
C43H69N5O17
null
null
benzyl 6-{2-[2-(2-acetamido-3-methylpentanamido)-3-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}propanamido]-3-methylbutanamido}hexanoate
null
null
null
InChI=1S/C24H27Cl2N5O6S/c1-14-10-15(2)31(28-14)11-20(32)29-8-9-30(21(12-29)38(4,34)35)24-27-19(13-36-24)23(33)37-16(3)22-17(25)6-5-7-18(22)26/h5-7,10,13,16,21H,8-9,11-12H2,1-4H3
APNYBKADVGZOQP-UHFFFAOYSA-N
CC(OC(=O)C1=COC(=N1)N1CCN(CC1[S](C)(=O)=O)C(=O)CN1N=C(C)C=C1C)C1=C(Cl)C=CC=C1Cl
C24H27Cl2N5O6S
null
null
1-(2,6-dichlorophenyl)ethyl 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-methanesulfonylpiperazin-1-yl}-1,3-oxazole-4-carboxylate
null
null
null
InChI=1S/C25H31FN2O5/c1-13-10-14-17(16(31-8)12-25(5,6)19(14)15(26)11-13)18-20(33-23(30)24(2,3)4)21(32-9)27-28(7)22(18)29/h10-11H,12H2,1-9H3
APNYJKCRYBXBGH-UHFFFAOYSA-N
COC1=C(C2=CC(C)=CC(F)=C2C(C)(C)C1)C1=C(OC(=O)C(C)(C)C)C(OC)=NN(C)C1=O
C25H31FN2O5
null
null
5-(5-fluoro-2-methoxy-4,4,7-trimethyl-3,4-dihydronaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C15H20F2N2O4S/c1-15(2,3)23-14(20)18-10-8-19(9-10)11-4-6-12(7-5-11)24(21,22)13(16)17/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)
APNYLODLLDPRDM-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1CN(C1)C1=CC=C(C=C1)[S](=O)(=O)C(F)F
C15H20F2N2O4S
null
null
tert-butyl N-[1-(4-difluoromethanesulfonylphenyl)azetidin-3-yl]carbamate
null
null
null
InChI=1S/C8H8ClNO2S/c1-12-7(11)5-13-6-3-2-4-10-8(6)9/h2-4H,5H2,1H3
APOABBWEULBMDZ-UHFFFAOYSA-N
COC(=O)CSC1=C(N=CC=C1)Cl
C8H8ClNO2S
COC(=O)CSC1=C(N=CC=C1)Cl
methyl 2-[(2-chloro-3-pyridinyl)sulfanyl]acetate
methyl 2-[(2-chloropyridin-3-yl)sulfanyl]acetate
null
null
null
InChI=1S/C18H21N3O/c1-5-16-6-8-17(9-7-16)18(20-22-12-14(2)3)15(4)21-11-10-19-13-21/h1,6-11,13-15H,12H2,2-4H3
APOBVTDZBCVHRE-UHFFFAOYSA-N
CC(C)CON=C(C(C)N1C=CN=C1)C1=CC=C(C=C1)C#C
C18H21N3O
null
null
[1-(4-ethynylphenyl)-2-(1H-imidazol-1-yl)propylidene](2-methylpropoxy)amine
null
null
null
InChI=1S/C31H30N6O4S/c1-16-4-7-21(10-17(16)2)28-23(18(3)36-41-28)13-42-14-24-26(38)27(39)31(40-24)37-12-22(20-8-5-19(11-32)6-9-20)25-29(33)34-15-35-30(25)37/h4-10,12,15,24,26-27,31,38-39H,13-14H2,1-3H3,(H2,33,34,35)/t24-,26-,27-,31-/m1/s1
APODDMLBQPPZOW-YUGARCTCSA-N
CC1=C(C=C(C=C1)C2=C(C(=NO2)C)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C(C5=C(N=CN=C54)N)C6=CC=C(C=C6)C#N)O)O)C
C31H30N6O4S
CC1=C(C=C(C=C1)C2=C(C(=NO2)C)CSCC3C(C(C(O3)N4C=C(C5=C(N=CN=C54)N)C6=CC=C(C=C6)C#N)O)O)C
4-[4-amino-7-[(2R,3R,4S,5S)-5-[[5-(3,4-dimethylphenyl)-3-methyl-1,2-oxazol-4-yl]methylsulfanylmethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
4-{4-amino-7-[(2R,3R,4S,5S)-5-[({[5-(3,4-dimethylphenyl)-3-methyl-1,2-oxazol-4-yl]methyl}sulfanyl)methyl]-3,4-dihydroxyoxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
null
null
null
InChI=1S/C23H30O8/c1-14(24)31-22(13-17-19(27-4)11-16(25-2)12-20(17)28-5)23(30-7)15-8-9-18(26-3)21(10-15)29-6/h8-12,22-23H,13H2,1-7H3
APOHFSCDQOFDJU-UHFFFAOYSA-N
CC(=O)OC(CC1=C(C=C(C=C1OC)OC)OC)C(C2=CC(=C(C=C2)OC)OC)OC
C23H30O8
CC(=O)OC(CC1=C(C=C(C=C1OC)OC)OC)C(C2=CC(=C(C=C2)OC)OC)OC
[1-(3,4-dimethoxyphenyl)-1-methoxy-3-(2,4,6-trimethoxyphenyl)propan-2-yl] acetate
1-(3,4-dimethoxyphenyl)-1-methoxy-3-(2,4,6-trimethoxyphenyl)propan-2-yl acetate
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003467","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C58H94N14O12S/c1-32(2)26-41(52(77)64-39(20-21-46(61)73)51(76)71-48(35(7)8)58(83)84)66-54(79)43(28-36-16-11-10-12-17-36)67-50(75)40(22-25-85-9)65-55(80)44(29-37-30-62-31-63-37)68-53(78)42(27-33(3)4)69-56(81)45-19-15-24-72(45)57(82)47(34(5)6)70-49(74)38(60)18-13-14-23-59/h10-12,16-17,30-35,38-45,47-48H,13-15,18-...
APOJDKJIKKLQTB-BRFHLMIFSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C58H94N14O12S
null
null
(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanamido]-4-methylpentanamido]butanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C37H36F2N8O4S/c1-52(50,51)35-31-33(47(44-35)27-15-8-10-22(17-27)34-41-37(49)43-42-34)36(48)46(21-40-31)32-29(38)18-24(19-30(32)39)28-16-7-2-9-23(28)20-45(25-11-3-4-12-25)26-13-5-6-14-26/h2,7-10,15-19,21,25-26H,3-6,11-14,20H2,1H3,(H2,41,42,43,49)
APOKPTYBADELSF-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C2=C1N=CN(C2=O)C1=C(F)C=C(C=C1F)C1=C(CN(C2CCCC2)C2CCCC2)C=CC=C1)C1=CC(=CC=C1)C1=NNC(=O)N1
C37H36F2N8O4S
null
null
3-[3-(6-{2'-[(dicyclopentylamino)methyl]-3,5-difluoro-[1,1'-biphenyl]-4-yl}-3-methanesulfonyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C20H18ClF2N7O3/c1-11-7-13(33-19(22)23)9-24-18(11)29-12(2)8-17(25-29)32-10-14-15(21)5-4-6-16(14)30-20(31)28(3)26-27-30/h4-9,19H,10H2,1-3H3
APOOGWOFOVLZKI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(C)=C2)C2=C(C)C=C(OC(F)F)C=N2)C(Cl)=CC=C1
C20H18ClF2N7O3
null
null
1-{3-chloro-2-[({1-[5-(difluoromethoxy)-3-methylpyridin-2-yl]-5-methyl-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H19F3N4O/c1-12-2-3-13(10-14(12)11-24)16-8-9-27(26-16)17-6-7-18(20(21,22)23)25-19(17)28-15-4-5-15/h2-3,6-10,15H,4-5,11,24H2,1H3
APOOLHYOTKXJOZ-UHFFFAOYSA-N
CC1=C(CN)C=C(C=C1)C1=NN(C=C1)C1=C(OC2CC2)N=C(C=C1)C(F)(F)F
C20H19F3N4O
null
null
1-(5-{1-[2-cyclopropoxy-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}-2-methylphenyl)methanamine
null
null
null
InChI=1S/C20H22ClN3O3S/c1-6-11-28-18-22-23(5)19(26)24(18)16-10-8-7-9-14(16)12-15(21)17(25)27-13-20(2,3)4/h1,7-10,12H,11,13H2,2-5H3
APOPGWAJYFSHFJ-UHFFFAOYSA-N
CN1N=C(SCC#C)N(C1=O)C1=C(C=C(Cl)C(=O)OCC(C)(C)C)C=CC=C1
C20H22ClN3O3S
CN1N=C(SCC#C)N(C1=O)C1=C(C=C(Cl)C(=O)OCC(C)(C)C)C=CC=C1
null
2,2-dimethylpropyl 2-chloro-3-{2-[1-methyl-5-oxo-3-(prop-2-yn-1-ylsulfanyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]phenyl}prop-2-enoate
null
null
null
InChI=1S/C37H38N4O8S2/c1-4-25(19-36-40(17-9-15-34(42)38-50(2,44)45)30-21-26-11-5-7-13-28(26)23-32(30)48-36)20-37-41(18-10-16-35(43)39-51(3,46)47)31-22-27-12-6-8-14-29(27)24-33(31)49-37/h5-8,11-14,19-24H,4,9-10,15-18H2,1-3H3,(H-,38,39,42,43)
APOQSPYHHYCXTM-UHFFFAOYSA-N
CCC(=CC1=[N+](CCCC(=O)[N-][S](C)(=O)=O)C2=CC3=CC=CC=C3C=C2O1)C=C1OC2=CC3=CC=CC=C3C=C2N1CCCC(=O)N[S](C)(=O)=O
C37H38N4O8S2
CCC(=CC1=[N+](CCCC(=O)[N-]S(C)(=O)=O)C2=CC3=CC=CC=C3C=C2O1)C=C1OC2=CC3=CC=CC=C3C=C2N1CCCC(=O)NS(C)(=O)=O
null
3-[4-(methanesulfonylazanidyl)-4-oxobutyl]-2-[2-({3-[3-(methanesulfonylcarbamoyl)propyl]-2H,3H-naphtho[2,3-d][1,3]oxazol-2-ylidene}methyl)but-1-en-1-yl]naphtho[2,3-d][1,3]oxazol-3-ium
null
null
null
InChI=1S/C29H24Cl2F3N3O4/c1-18(38)37(26(39)12-9-19-7-5-4-6-8-19)36(2)24-13-20(10-11-25(24)40-3)27-35-17-28(41-27,29(32,33)34)21-14-22(30)16-23(31)15-21/h4-16H,17H2,1-3H3
APOSJFVVWLXZPR-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=NCC(O1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)N(C)N(C(C)=O)C(=O)C=CC1=CC=CC=C1
C29H24Cl2F3N3O4
null
null
N-acetyl-N'-{5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-methoxyphenyl}-N'-methyl-3-phenylprop-2-enehydrazide
null
null
null
InChI=1S/C16H23NO4S/c1-4-10-20-12-15(13-21-11-5-2)17-22(18,19)16-8-6-14(3)7-9-16/h4-9,15,17H,1-2,10-13H2,3H3
APOVOVJBQFQMGC-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC(COCC=C)COCC=C
C16H23NO4S
CC1=CC=C(C=C1)S(=O)(=O)NC(COCC=C)COCC=C
N-[1,3-bis(prop-2-enoxy)propan-2-yl]-4-methylbenzenesulfonamide
N-[1,3-bis(prop-2-en-1-yloxy)propan-2-yl]-4-methylbenzene-1-sulfonamide
{"alternativeparents":["CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0001167","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0004517","intermediatenodes":["CHEMONTID:0003276"],"kingdom":"...
null
null
InChI=1S/C26H32N4O11S.Cu/c27-42(38,39)21-7-5-20(6-8-21)26(37)29-10-12-41-14-13-40-11-9-28-25(36)19-3-1-18(2-4-19)22(31)15-30(16-23(32)33)17-24(34)35;/h1-8H,9-17H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H2,27,38,39);/q;+2/p-2
APOXYWKSXOUORO-UHFFFAOYSA-L
N[S](=O)(=O)C1=CC=C(C=C1)C(=O)NCCOCCOCCNC(=O)C1=CC=C(C=C1)C(=O)C[N]12CC(=O)[O-][Cu++]1[O-]C(=O)C2 |c:6,8,27,29,t:4,25,(30.63,7.62,;29.3,6.85,;28.53,8.18,;30.07,5.52,;27.96,6.08,;27.96,4.54,;26.63,3.77,;25.29,4.54,;25.29,6.08,;26.63,6.85,;23.96,3.77,;23.96,2.23,;22.63,4.54,;21.29,3.77,;19.96,4.54,;19.96,6.08,;18.63,6.85...
C26H30CuN4O11S
null
null
2,6-dioxo-4-[2-oxo-2-(4-{[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]carbamoyl}phenyl)ethyl]-octahydro-1λ³,7λ³,4λ⁵--1λ³-oxa-3λ⁵-aza-2-cupracyclopenta[2,3-b]1λ³-oxa-3λ⁵-aza-2-cupracyclopentane-8,8-bis(ylium)-1,7-diid-4-yl
null
null
null
InChI=1S/C16H14FIN4OS/c1-3-24-16-14(20-12-7-6-10(18)9-22(12)16)21(2)15(23)13-11(17)5-4-8-19-13/h4-9H,3H2,1-2H3
APOYMCBGXGBDMC-UHFFFAOYSA-N
CCSC1=C(N=C2C=CC(I)=CN12)N(C)C(=O)C1=C(F)C=CC=N1
C16H14FIN4OS
null
null
N-[3-(ethylsulfanyl)-6-iodoimidazo[1,2-a]pyridin-2-yl]-3-fluoro-N-methylpyridine-2-carboxamide
null
null
null
InChI=1S/C24H25F3N2O/c1-13-4-10-19(18-11-9-17(24(25,26)27)12-20(18)30-3)21-22(13)29(14(2)28-21)23(15-5-6-15)16-7-8-16/h4,9-12,15-16,23H,5-8H2,1-3H3
APPBZCVTDYYDJO-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C(F)(F)F)C1=C2N=C(C)N(C(C3CC3)C3CC3)C2=C(C)C=C1
C24H25F3N2O
null
null
1-(dicyclopropylmethyl)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-2,7-dimethyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C53H73N11O11S2/c1-30(45(66)59-39(21-13-14-23-54)48(69)64-44(32(3)65)52(73)58-31(2)53(74)75)57-47(68)40(22-24-77-4)60-51(72)43(29-76)63-50(71)42(26-34-17-9-6-10-18-34)62-49(70)41(25-33-15-7-5-8-16-33)61-46(67)37(55)27-35-28-56-38-20-12-11-19-36(35)38/h5-12,15-20,28,30-32,37,39-44,56,65,76H,13-14,21-27,29,54-55H...
APPFQSCOJVOVLH-MOBJJUDBSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
C53H73N11O11S2
null
null
(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]propanamido]hexanamido]-3-hydroxybutanamido]propanoic acid
null
null
null
InChI=1S/C70H112N26O30/c71-16-2-1-7-37(87-53(107)28-81-60(117)39(21-57(112)113)92-64(121)42(34-99)90-50(104)25-78-48(102)23-77-47(101)22-72)68(125)95-19-5-10-44(95)66(123)83-24-49(103)79-26-51(105)89-41(33-98)63(120)91-35(12-14-46(73)100)59(116)80-27-52(106)86-36(13-15-56(110)111)62(119)93-40(32-97)61(118)82-29-54(108)...
APPMYULHVCDXMR-SLUWFFAESA-N
NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(O)=O
C70H112N26O30
null
null
(4S)-4-{2-[(2S)-2-[(2S)-2-[2-(2-{[(2S)-1-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-{2-[2-(2-aminoacetamido)acetamido]acetamido}-3-hydroxypropanamido]-3-carboxypropanamido]acetamido}hexanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-4-{[(1S)-1-[({[(2S)-5-carbamimidami...
null
null
null
InChI=1S/C15H19N5OS/c1-20(21-8-7-16)12-4-2-11(3-5-12)19-14-13-6-9-22-15(13)18-10-17-14/h6,9-12H,2-5,8H2,1H3,(H,17,18,19)
APPPEORXPWIMQS-UHFFFAOYSA-N
CN(OCC#N)C1CCC(CC1)NC1=C2C=CSC2=NC=N1
C15H19N5OS
null
null
2-({methyl[4-({thieno[2,3-d]pyrimidin-4-yl}amino)cyclohexyl]amino}oxy)acetonitrile
null
null
null
InChI=1S/C30H20O5/c31-29(21-11-15-25(16-12-21)33-23-7-3-1-4-8-23)27-19-20-28(35-27)30(32)22-13-17-26(18-14-22)34-24-9-5-2-6-10-24/h1-20H
APPQHLOIOQRJIU-UHFFFAOYSA-N
O=C(C1=CC=C(O1)C(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=CC=C(OC2=CC=CC=C2)C=C1
C30H20O5
null
null
2,5-bis(4-phenoxybenzoyl)furan
null
null
null
InChI=1S/C24H20F2N4O4/c1-4-34-18-7-5-14(6-8-18)19-12-27-21(22(31)20-13(2)28-29(3)23(20)32)24(33)30(19)17-10-15(25)9-16(26)11-17/h5-12,32H,4H2,1-3H3
APQCTELDUXXIND-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)C1=CN=C(C(=O)C2=C(O)N(C)N=C2C)C(=O)N1C1=CC(F)=CC(F)=C1
C24H20F2N4O4
null
null
1-(3,5-difluorophenyl)-6-(4-ethoxyphenyl)-3-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C20H17F6N3O4S/c1-32-14-3-5-28(10-14)12-7-15(34(2)31)17(27-9-12)29-6-4-13(8-16(29)30)33-11-19(22,23)18(21)20(24,25)26/h3-10,18H,11H2,1-2H3
APQCVKRZSZGTBA-UHFFFAOYSA-N
COC1=CN(C=C1)C1=CC(=C(N=C1)N1C=CC(OCC(F)(F)C(F)C(F)(F)F)=CC1=O)[S](C)=O
C20H17F6N3O4S
null
null
4-(2,2,3,4,4,4-hexafluorobutoxy)-3'-methanesulfinyl-5'-(3-methoxy-1H-pyrrol-1-yl)-2H-[1,2'-bipyridin]-2-one
null
null
null
InChI=1S/C32H31Cl2N5O7/c1-46-32(45)38-14-13-24(39-27(38)17-22(30(39)42)35-26(40)16-21-11-12-25(33)37-28(21)34)29(41)36-23(31(43)44)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,22-24,27H,13-17H2,1H3,(H,35,40)(H,36,41)(H,43,44)/t22-,23-,24-,27?/m0/s1
APQJIQSVDQEZGL-DKJNXQLESA-N
[H]C12C[C@H](NC(=O)CC3=C(Cl)N=C(Cl)C=C3)C(=O)N1[C@@H](CCN2C(=O)OC)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
C32H31Cl2N5O7
[H]C12CC(NC(=O)CC3=C(Cl)N=C(Cl)C=C3)C(=O)N1C(CCN2C(=O)OC)C(=O)NC(CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
null
(2S)-3-{[1,1'-biphenyl]-4-yl}-2-{[(4S,7S)-7-[2-(2,6-dichloropyridin-3-yl)acetamido]-1-(methoxycarbonyl)-6-oxo-octahydropyrrolo[1,2-a]pyrimidin-4-yl]formamido}propanoic acid
null
null
null
InChI=1S/C17H18F3N3O3/c1-26-12-4-2-11(3-5-12)10-22-7-8-23-13(6-9-24)21-15(17(18,19)20)14(23)16(22)25/h2-5,24H,6-10H2,1H3
APQJLJWCPVSNFZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)CN2CCN3C(=NC(=C3C2=O)C(F)(F)F)CCO
C17H18F3N3O3
COC1=CC=C(C=C1)CN2CCN3C(=NC(=C3C2=O)C(F)(F)F)CCO
3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)-5,6-dihydroimidazo[1,5-a]pyrazin-8-one
3-(2-hydroxyethyl)-7-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
null
null
null
InChI=1S/C17H17N5O3S2/c1-3-25-16(24)15-12(9-13(27-15)11-7-5-4-6-8-11)18-14(23)10-26-17-19-20-21-22(17)2/h4-9H,3,10H2,1-2H3,(H,18,23)
APQJYKUQUGXGIX-UHFFFAOYSA-N
CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)CSC3=NN=NN3C
C17H17N5O3S2
CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)CSC3=NN=NN3C
ethyl 3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
ethyl 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-5-phenylthiophene-2-carboxylate
{"alternativeParents":["CHEMONTID:0003482","CHEMONTID:0003282","CHEMONTID:0003863","CHEMONTID:0002279","CHEMONTID:0003890","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0001831","CHEMONTID:000455...
null
null
InChI=1S/C11H17NO6/c1-4-8(14)5-6-11(9(15)16,10(17)18-3)12-7(2)13/h4-6H2,1-3H3,(H,12,13)(H,15,16)
APQKCNXJAISNAG-UHFFFAOYSA-N
CCC(=O)CCC(NC(C)=O)(C(O)=O)C(=O)OC
C11H17NO6
null
null
2-acetamido-2-(methoxycarbonyl)-5-oxoheptanoic acid
null
null
null
InChI=1S/C19H20F5N5O4S/c1-3-7-28-14(33-10-18(20,21)19(22,23)24)6-5-12(16(28)30)15-17(34(31,32)4-2)29-13(27-15)8-11(25)9-26-29/h5-6,8-9H,3-4,7,10,25H2,1-2H3
APQKGTVJJGZKPE-UHFFFAOYSA-N
CCCN1C(OCC(F)(F)C(F)(F)F)=CC=C(C2=C(N3N=CC(N)=CC3=N2)[S](=O)(=O)CC)C1=O
C19H20F5N5O4S
null
null
3-[7-amino-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-6-(2,2,3,3,3-pentafluoropropoxy)-1-propyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C26H27BrN4O3S2/c27-20-8-6-18(7-9-20)24-16-25(19-14-15-35-17-19)31(29-24)22-10-12-23(13-11-22)36(33,34)30-26(32)28-21-4-2-1-3-5-21/h6-15,17,21,25H,1-5,16H2,(H2,28,30,32)
APQPHJZDHYYPNR-UHFFFAOYSA-N
BrC1=CC=C(C=C1)C1=NN(C(C1)C1=CSC=C1)C1=CC=C(C=C1)[S](=O)(=O)NC(=O)NC1CCCCC1
C26H27BrN4O3S2
BrC1=CC=C(C=C1)C1=NN(C(C1)C1=CSC=C1)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
null
3-{4-[3-(4-bromophenyl)-5-(thiophen-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzenesulfonyl}-1-cyclohexylurea
null
null
null
InChI=1S/C19H15BrF5N7O4S/c1-3-37(34,35)16-15(27-12-4-5-13(28-32(12)16)31-9-26-17(20)29-31)10-7-30(2)14(6-11(10)33)36-8-18(21,22)19(23,24)25/h4-7,9H,3,8H2,1-2H3
APQSWNVLXBWLKW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)N1C=NC(Br)=N1)C1=CN(C)C(OCC(F)(F)C(F)(F)F)=CC1=O
C19H15BrF5N7O4S
null
null
5-[6-(3-bromo-1H-1,2,4-triazol-1-yl)-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-1-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C15H14O7/c16-7-1-2-8(17)12-11(7)9(18)5-14(13(19)20)4-3-10-21-6-15(12,14)22-10/h1-2,10,16-17H,3-6H2,(H,19,20)/t10-,14-,15+/m1/s1
APQUUNCMRUQJLX-KMUNFCNLSA-N
[H][C@@]12CC[C@@]3(CC(=O)C4=C(O)C=CC(O)=C4[C@]3(CO1)O2)C(O)=O
C15H14O7
[H]C12CCC3(CC(=O)C4=C(O)C=CC(O)=C4C3(CO1)O2)C(O)=O
(1S,10S,13R)-3,6-dihydroxy-8-oxo-14,16-dioxatetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-triene-10-carboxylic acid
(1S,10S,13R)-3,6-dihydroxy-8-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-triene-10-carboxylic acid
null
null
null
InChI=1S/C25H24F4N4O4S/c1-13(2)36-19-8-6-7-18(33-24(34)32(4)30-31-33)16(19)12-35-20-10-17(26)15(9-14(20)3)21-11-22(38-5)23(37-21)25(27,28)29/h6-11,13H,12H2,1-5H3
APQUWZSSXILDKT-UHFFFAOYSA-N
CSC1=C(OC(=C1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C25H24F4N4O4S
null
null
1-[2-({5-fluoro-2-methyl-4-[4-(methylsulfanyl)-5-(trifluoromethyl)furan-2-yl]phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H22N4O4/c1-4-20-15(22)12(10-18-20)14(21)13-16(23)19(11(3)9-17-13)7-6-8-24-5-2/h9-10,22H,4-8H2,1-3H3
APQVFFZQNGMWQX-UHFFFAOYSA-N
CCOCCCN1C(C)=CN=C(C(=O)C2=C(O)N(CC)N=C2)C1=O
C16H22N4O4
null
null
1-(3-ethoxypropyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C33H53NO4Si2/c1-11-12-13-17-20-29-26(2)30(38-40(9,10)32(3,4)5)33(37-29)24-28(23-27-18-15-14-16-19-27)34(31(33)35)25-36-21-22-39(6,7)8/h12-16,18-19,23,29H,11,17,20-22,24-25H2,1-10H3/b13-12-,28-23+/t29-,33+/m1/s1
APQWPKVUMDRHJU-RTLSRCTDSA-N
CC\C=C/CC[C@H]1O[C@@]2(C\C(=C/C3=CC=CC=C3)N(COCC[Si](C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)=C1C
C33H53NO4Si2
null
null
(2R,5S,8E)-4-[(tert-butyldimethylsilyl)oxy]-2-[(3Z)-hex-3-en-1-yl]-3-methyl-8-(phenylmethylidene)-7-{[2-(trimethylsilyl)ethoxy]methyl}-1-oxa-7-azaspiro[4.4]non-3-en-6-one
null
null
null
InChI=1S/C26H29ClO2S/c1-16-9-10-19(18-6-5-7-21(27)12-18)13-22(16)26-23(28)14-20(15-24(26)29)17(2)25-8-3-4-11-30-25/h5-7,9-10,12-13,17,20,25,28H,3-4,8,11,14-15H2,1-2H3
APQZHEMUMHHXGE-UHFFFAOYSA-N
CC(C1CC(O)=C(C(=O)C1)C1=CC(=CC=C1C)C1=CC(Cl)=CC=C1)C1CCCCS1
C26H29ClO2S
null
null
2-{3'-chloro-4-methyl-[1,1'-biphenyl]-3-yl}-3-hydroxy-5-[1-(thian-2-yl)ethyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C34H26N4O8S2/c1-21-3-13-27(14-4-21)47(39,40)45-25-11-17-31-29(19-25)37(33(35)43-31)23-7-9-24(10-8-23)38-30-20-26(12-18-32(30)44-34(38)36)46-48(41,42)28-15-5-22(2)6-16-28/h3-20,35-36H,1-2H3
APRAAJOIWKIFNF-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OC1=CC=C2OC(=N)N(C2=C1)C1=CC=C(C=C1)N1C(=N)OC2=CC=C(O[S](=O)(=O)C3=CC=C(C)C=C3)C=C12
C34H26N4O8S2
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC(=N)N3C4=CC=C(C=C4)N5C6=C(C=CC(=C6)OS(=O)(=O)C7=CC=C(C=C7)C)OC5=N
[2-imino-3-[4-[2-imino-5-(4-methylphenyl)sulfonyloxy-1,3-benzoxazol-3-yl]phenyl]-1,3-benzoxazol-5-yl] 4-methylbenzenesulfonate
2-imino-3-(4-{2-imino-5-[(4-methylbenzenesulfonyl)oxy]-2,3-dihydro-1,3-benzoxazol-3-yl}phenyl)-2,3-dihydro-1,3-benzoxazol-5-yl 4-methylbenzene-1-sulfonate
{"alternativeParents":["CHEMONTID:0003278","CHEMONTID:0003276","CHEMONTID:0002237","CHEMONTID:0004233","CHEMONTID:0000302","CHEMONTID:0001178","CHEMONTID:0001157","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0001231","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000027...
null
null
InChI=1S/C54H40N2O/c1-53(2)43-20-11-8-17-36(43)38-27-25-34(31-45(38)53)55(35-26-28-39-37-18-9-12-21-44(37)54(3,4)46(39)32-35)48-23-14-24-49-50(48)42-30-29-41-40-19-10-13-22-47(40)56(51(41)52(42)57-49)33-15-6-5-7-16-33/h5-32H,1-4H3
APRDECPKORYCMN-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=C2C(OC3=C2C=CC2=C3N(C3=CC=CC=C23)C2=CC=CC=C2)=CC=C1
C54H40N2O
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C2C3=CC=CC=C3C(C)(C)C2=C1)C1=C2C(OC3=C2C=CC2=C3N(C3=CC=CC=C23)C2=CC=CC=C2)=CC=C1
null
N,N-bis(9,9-dimethyl-9H-fluoren-2-yl)-20-phenyl-3-oxa-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-8-amine
null
null
null
InChI=1S/C22H21BrF2N2O5/c1-4-7-14-19(32-22(29)30-3)18(20(28)27(5-2)26-14)17-13(23)11-10-12-8-6-9-15(16(12)17)31-21(24)25/h6,8-11,21H,4-5,7H2,1-3H3
APRFVZICJXJLFV-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1OC(=O)OC)C1=C(Br)C=CC2=C1C(OC(F)F)=CC=C2
C22H21BrF2N2O5
null
null
5-[2-bromo-8-(difluoromethoxy)naphthalen-1-yl]-1-ethyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C14H13N3O3Se/c1-21-13-11(8-5-9-12(13)17(19)20)14(18)16-15-10-6-3-2-4-7-10/h2-9,15H,1H3,(H,16,18)
APRKBADAIQDVFM-UHFFFAOYSA-N
C[Se]C1=C(C=CC=C1[N](=O)=O)C(=O)NNC1=CC=CC=C1
C14H13N3O3Se
null
null
2-(methylselanyl)-3-nitro-N'-phenylbenzohydrazide
null
null
null
InChI=1S/C26H36FN4O10PS/c1-14(2)38-22(33)15(3)30-42(36,41-17-9-7-6-8-10-17)37-13-18-21(40-23(34)20(28)16(4)43)26(5,27)24(39-18)31-12-11-19(32)29-25(31)35/h6-12,14-16,18,20-21,24,43H,13,28H2,1-5H3,(H,30,36)(H,29,32,35)/t15-,16?,18-,20?,21-,24-,26-,42?/m1/s1
APRMVFASZOLBKK-KYTOTNBQSA-N
CC(C)OC(=O)[C@@H](C)N[P](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1OC(=O)C(N)C(C)S)OC1=CC=CC=C1
C26H36FN4O10PS
null
null
(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-4-methyl-2-{[({[(2R)-1-oxo-1-(propan-2-yloxy)propan-2-yl]amino}(phenoxy)phosphoryl)oxy]methyl}oxolan-3-yl 2-amino-3-sulfanylbutanoate
null
null
null
InChI=1S/C16H17Cl2N3O2/c1-3-13-14(15-12(18)8-10(17)9-19-15)16(21(2)20-13)23-11-4-6-22-7-5-11/h3,8-9,11H,1,4-7H2,2H3
APRNPOVMFZFHNH-UHFFFAOYSA-N
CN1N=C(C=C)C(=C1OC1CCOCC1)C1=C(Cl)C=C(Cl)C=N1
C16H17Cl2N3O2
null
null
3,5-dichloro-2-[3-ethenyl-1-methyl-5-(oxan-4-yloxy)-1H-pyrazol-4-yl]pyridine
null
null
null
InChI=1S/C25H21ClF3NO3/c1-12-7-16(15-5-4-6-17(9-15)25(27,28)29)8-13(2)21(12)22-19(31)10-18(23(22)32)14(3)20-11-30-24(26)33-20/h4-9,11,14,18,22H,10H2,1-3H3
APRRDAOLRKCGMG-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C1=CC(=CC=C1)C(F)(F)F)C1=CN=C(Cl)O1
C25H21ClF3NO3
null
null
4-[1-(2-chloro-1,3-oxazol-5-yl)ethyl]-2-[3,5-dimethyl-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C19H22N2.Au.BrH/c1-3-20-15-21(4-2)19(17-13-9-6-10-14-17)18(20)16-11-7-5-8-12-16;;/h5-14,18-19H,3-4H2,1-2H3;;1H/q;+1;/p-1/t18-,19-;;/m1../s1
APRWPIORWSOCSD-BAMQSBMESA-M
CCN1[C@@H]([C@H](N(CC)C1=[Au]Br)C1=CC=CC=C1)C1=CC=CC=C1
C19H22AuBrN2
CCN1C(C(N(CC)C1=[Au]Br)C1=CC=CC=C1)C1=CC=CC=C1
null
bromo[(4R,5R)-1,3-diethyl-4,5-diphenylimidazolidin-2-ylidene]gold
null
null
null
InChI=1S/C22H28Br2N4O2S2/c1-3-5-11-25-21(29)27-17-9-7-15(23)13-19(17)31-32-20-14-16(24)8-10-18(20)28-22(30)26-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,25,27,29)(H2,26,28,30)
APRXLMSWBVKBQY-UHFFFAOYSA-N
CCCCNC(=O)NC1=C(SSC2=C(NC(=O)NCCCC)C=CC(Br)=C2)C=C(Br)C=C1
C22H28Br2N4O2S2
null
null
1-[4-bromo-2-({5-bromo-2-[(butylcarbamoyl)amino]phenyl}disulfanyl)phenyl]-3-butylurea
null
null
null
InChI=1S/C21H20BrF2N3O2/c1-26-12-16(19(25-26)20(23)24)21(28)27(14-7-8-14)10-11-29-17-9-6-13-4-2-3-5-15(13)18(17)22/h2-6,9,12,14,20H,7-8,10-11H2,1H3
APRYZVJQANKORP-UHFFFAOYSA-N
CN1C=C(C(=O)N(CCOC2=C(Br)C3=C(C=CC=C3)C=C2)C2CC2)C(=N1)C(F)F
C21H20BrF2N3O2
null
null
N-{2-[(1-bromonaphthalen-2-yl)oxy]ethyl}-N-cyclopropyl-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C26H27BrN4O4/c1-15(2)18-6-5-7-21(31-26(32)30(3)28-29-31)20(18)13-34-22-11-10-17(12-19(22)16-8-9-16)24-23(33-4)14-35-25(24)27/h5-7,10-12,14-16H,8-9,13H2,1-4H3
APRZDOPPNOIVEE-UHFFFAOYSA-N
COC1=COC(Br)=C1C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1
C26H27BrN4O4
null
null
1-(2-{[4-(2-bromo-4-methoxyfuran-3-yl)-2-cyclopropylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C5H4Br2O2/c1-2-3-9-5(8)4(6)7/h1,4H,3H2
APSASYICDFPGGQ-UHFFFAOYSA-N
C#CCOC(=O)C(Br)Br
C5H4Br2O2
C#CCOC(=O)C(Br)Br
prop-2-ynyl 2,2-dibromoacetate
prop-2-yn-1-yl 2,2-dibromoacetate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004478","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001025"],"directParent":"CHEMONTID:0003001","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compound...
null
null
InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)15(20-17-14)12-9-5-2-6-10-12/h1-10,13,15H,(H,18,19)
APSJLVHJSVHYQZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2C(ON=C2C(=O)O)C3=CC=CC=C3
C16H13NO3
C1=CC=C(C=C1)C2C(ON=C2C(=O)O)C3=CC=CC=C3
4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
4,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
null
null
null
InChI=1S/C19H18ClNO3/c1-13(19(22)23-3)18(16-9-11-17(20)12-10-16)24-21-14(2)15-7-5-4-6-8-15/h4-12,18H,1H2,2-3H3/b21-14+/t18-/m1/s1
APSJOFOAPMARPM-ALDSOSFCSA-N
COC(=O)C(=C)[C@@H](O\N=C(/C)C1=CC=CC=C1)C1=CC=C(Cl)C=C1
C19H18ClNO3
null
null
methyl 2-[(S)-(4-chlorophenyl)({[(E)-(1-phenylethylidene)amino]oxy})methyl]prop-2-enoate
null
null
null
InChI=1S/C20H17ClN2S/c1-14-7-12-19(24-14)20(23-17-10-8-16(21)9-11-17)18(13-22)15-5-3-2-4-6-15/h2-12,18,20,23H,1H3
APSKIPHEYSWIHW-UHFFFAOYSA-N
CC1=CC=C(S1)C(NC1=CC=C(Cl)C=C1)C(C#N)C1=CC=CC=C1
C20H17ClN2S
null
null
3-[(4-chlorophenyl)amino]-3-(5-methylthiophen-2-yl)-2-phenylpropanenitrile
null
null
null
InChI=1S/C34H42N8O4/c1-6-8-23(2)42(34-26(20-35)9-7-16-36-34)18-17-41-21-28(25-12-15-29(44-4)30(19-25)45-5)31(33-37-39-40-38-33)32(41)24-10-13-27(14-11-24)46-22-43-3/h7,9-16,19,23,28,31-32H,6,8,17-18,21-22H2,1-5H3,(H,37,38,39,40)/t23?,28-,31-,32+/m1/s1
APSLZJHNNQSKQZ-LYTJXINMSA-N
CCCC(C)N(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C1=NN=NN1)C1=CC(OC)=C(OC)C=C1)C1=C(C=CC=N1)C#N
C34H42N8O4
null
null
2-({2-[(2R,3R,4S)-4-(3,4-dimethoxyphenyl)-2-[4-(methoxymethoxy)phenyl]-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]ethyl}(pentan-2-yl)amino)pyridine-3-carbonitrile
null
null
null
InChI=1S/2C8H18N4O2.2NO3.Ni/c2*1-2-3-4-13-5-6-14-8(11)12-7(9)10;2*2-1(3)4;/h2*9,11-12H,2-6,10H2,1H3;;;/q;;2*-1;+2
APSMVAPNZCKZOC-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.CCCCOCCOC1=[NH][Ni++]2([NH]=C(N)N1)[NH]=C(N)NC(OCCOCCCC)=[NH]2
C16H36N10NiO10
null
null
null
null
null
null
InChI=1S/C27H36FNS2/c1-5-6-7-8-9-10-14-23(4)31-27(29-26-15-12-11-13-21(26)2)18-19-30-24-16-17-25(28)22(3)20-24/h11-13,15-20,23H,5-10,14H2,1-4H3/b19-18+,29-27?
APSQEDWBLLQFKW-UYYVZCORSA-N
CCCCCCCCC(C)SC(\C=C\SC1=CC(C)=C(F)C=C1)=NC1=C(C)C=CC=C1
C27H36FNS2
null
null
(2E)-1-(decan-2-ylsulfanyl)-3-[(4-fluoro-3-methylphenyl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C22H28N3O5P/c1-4-5-14-24-21-12-11-20(15-18(21)8-13-22(24)26)23(2)31(29,30-3)16-17-6-9-19(10-7-17)25(27)28/h6-7,9-12,15H,4-5,8,13-14,16H2,1-3H3
APSSSNOLOSJZKR-UHFFFAOYSA-N
CCCCN1C(=O)CCC2=CC(=CC=C12)N(C)[P](=O)(CC1=CC=C(C=C1)[N](=O)=O)OC
C22H28N3O5P
CCCCN1C(=O)CCC2=CC(=CC=C12)N(C)P(=O)(CC1=CC=C(C=C1)N(=O)=O)OC
null
1-butyl-6-({methoxy[(4-nitrophenyl)methyl]phosphoryl}(methyl)amino)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C13H14BrF3O2/c1-8(18)10(14)3-2-6-19-7-9-4-5-11(15)13(17)12(9)16/h4-5,10H,2-3,6-7H2,1H3
APSWHWMOXVGUOM-UHFFFAOYSA-N
CC(=O)C(Br)CCCOCC1=C(F)C(F)=C(F)C=C1
C13H14BrF3O2
null
null
3-bromo-6-[(2,3,4-trifluorophenyl)methoxy]hexan-2-one
null
null
null
InChI=1S/C14H19F2N3O3/c15-14(16)11-22-10-9-17-5-7-18(8-6-17)12-1-3-13(4-2-12)19(20)21/h1-4,14H,5-11H2
APSWSGHKSJVRNM-UHFFFAOYSA-N
C1CN(CCN1CCOCC(F)F)C2=CC=C(C=C2)[N+](=O)[O-]
C14H19F2N3O3
C1CN(CCN1CCOCC(F)F)C2=CC=C(C=C2)[N+](=O)[O-]
1-[2-(2,2-difluoroethoxy)ethyl]-4-(4-nitrophenyl)piperazine
1-[2-(2,2-difluoroethoxy)ethyl]-4-(4-nitrophenyl)piperazine
null
null
null
InChI=1S/C20H23FN6O3/c1-26-20(28)27(25-24-26)17-7-4-8-18(29-2)15(17)12-30-19-11-22-10-16(23-19)13-5-3-6-14(21)9-13/h4,7-8,10-11,13-14H,3,5-6,9,12H2,1-2H3
APSWSHWAIZCFIQ-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CN=C1)C1CCCC(F)C1
C20H23FN6O3
null
null
1-[2-({[6-(3-fluorocyclohexyl)pyrazin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H14F8N6O/c1-9-3-7-33(32-9)14-11(18(22,23)24)8-10(31-15(14)19(25,26)27)2-4-30-17(34)13-12(16(20)21)28-5-6-29-13/h3,5-8,16H,2,4H2,1H3,(H,30,34)
APSZJBCVFRBSLF-UHFFFAOYSA-N
CC1=NN(C=C1)C1=C(N=C(CCNC(=O)C2=NC=CN=C2C(F)F)C=C1C(F)(F)F)C(F)(F)F
C19H14F8N6O
null
null
3-(difluoromethyl)-N-{2-[5-(3-methyl-1H-pyrazol-1-yl)-4,6-bis(trifluoromethyl)pyridin-2-yl]ethyl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C23H26INOS2/c1-17(18-7-3-4-8-18)28-23(25-21-9-5-6-10-22(21)26-2)15-16-27-20-13-11-19(24)12-14-20/h5-6,9-18H,3-4,7-8H2,1-2H3/b16-15+,25-23?
APTBCQNMCKDVHA-SNSGZGMHSA-N
COC1=C(C=CC=C1)N=C(SC(C)C1CCCC1)\C=C\SC1=CC=C(I)C=C1
C23H26INOS2
null
null
(2E)-1-[(1-cyclopentylethyl)sulfanyl]-3-[(4-iodophenyl)sulfanyl]-N-(2-methoxyphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C25H19Cl2N7O2S/c1-2-12-10-15-20(37-24(28)30-15)18(23(36)32-25(7-8-25)13-5-6-13)19(12)31-22(35)16-11-17(27)33-34(16)21-14(26)4-3-9-29-21/h1,3-4,9-11,13H,5-8H2,(H2,28,30)(H,31,35)(H,32,36)
APTBMMUZJPNEOJ-UHFFFAOYSA-N
NC1=NC2=CC(C#C)=C(NC(=O)C3=CC(Cl)=NN3C3=C(Cl)C=CC=N3)C(C(=O)NC3(CC3)C3CC3)=C2S1
C25H19Cl2N7O2S
null
null
2-amino-N-{[1,1'-bi(cyclopropane)]-1-yl}-6-[3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-amido]-5-ethynyl-1,3-benzothiazole-7-carboxamide
null
null
null
InChI=1S/C19H15BrF3N5O3/c1-27-18(29)28(26-25-27)15-4-2-3-13(19(21,22)23)12(15)10-31-16-6-5-11(9-14(16)20)17-24-7-8-30-17/h2-6,9H,7-8,10H2,1H3
APTLBEYFOLRFFF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C2=NCCO2)C(=CC=C1)C(F)(F)F
C19H15BrF3N5O3
null
null
1-(2-{[2-bromo-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]methyl}-3-(trifluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H39BClN/c1-5-43(4)34-14-10-13-33-41(34)44(38-24-20-29(45)26-36(38)43)37-23-19-28(25-35(37)42(33,2)3)27-17-21-30(22-18-27)46-39-15-8-6-11-31(39)32-12-7-9-16-40(32)46/h6,8,10-11,13-15,17-26H,5,7,9,12,16H2,1-4H3
APTLUWSIGXTDDV-UHFFFAOYSA-N
B12C3=C(C=C(C=C3)C4=CC=C(C=C4)N5C6=C(CCCC6)C7=CC=CC=C75)C(C8=C1C(=CC=C8)C(C9=C2C=CC(=C9)Cl)(C)CC)(C)C
C43H39BClN
B12C3=C(C=C(C=C3)C4=CC=C(C=C4)N5C6=C(CCCC6)C7=CC=CC=C75)C(C8=C1C(=CC=C8)C(C9=C2C=CC(=C9)Cl)(C)CC)(C)C
9-[4-(17-chloro-14-ethyl-8,8,14-trimethyl-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl)phenyl]-1,2,3,4-tetrahydrocarbazole
9-(4-{17-chloro-14-ethyl-8,8,14-trimethyl-1-borapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl}phenyl)-2,3,4,9-tetrahydro-1H-carbazole
null
null
null
InChI=1S/C44H68N12O19S/c1-19(2)34(56-43(73)35(20(3)4)55-36(66)22(45)6-9-30(58)59)42(72)51-24(8-11-32(62)63)37(67)50-25(12-13-76-5)39(69)52-26(14-21-17-47-18-48-21)40(70)49-23(7-10-31(60)61)38(68)53-27(15-29(46)57)41(71)54-28(44(74)75)16-33(64)65/h17-20,22-28,34-35H,6-16,45H2,1-5H3,(H2,46,57)(H,47,48)(H,49,70)(H,50,67)(...
APTNWCGWTWOLMN-QSEGYPGCSA-N
CSCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C44H68N12O19S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylbutanamido]-3-methylbutanamido]-4-carboxybutanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]butanedioic acid
null
null
null
InChI=1S/C25H28N6O7S2/c1-24(2,3)37-22(33)12(31-23(34)38-25(4,5)6)7-17-27-15(10-39-17)19-29-14(9-36-19)21-30-16(11-40-21)20-28-13(8-35-20)18(26)32/h8-12H,7H2,1-6H3,(H2,26,32)(H,31,34)/t12-/m0/s1
APTOECCEGGGJIG-LBPRGKRZSA-N
CC(C)(C)OC(=O)[C@H](CC1=NC(=CS1)C2=NC(=CO2)C3=NC(=CS3)C4=NC(=CO4)C(=O)N)NC(=O)OC(C)(C)C
C25H28N6O7S2
CC(C)(C)OC(=O)C(CC1=NC(=CS1)C2=NC(=CO2)C3=NC(=CS3)C4=NC(=CO4)C(=O)N)NC(=O)OC(C)(C)C
tert-butyl (2S)-3-[4-[4-[4-(4-carbamoyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{4-[4-(4-carbamoyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)propanoate
null
null
null
InChI=1S/C29H19NO5S/c31-28-22-13-7-8-14-23(22)29(32)30(28)18-19-15-16-24-25(17-19)36(33,34)35-27(21-11-5-2-6-12-21)26(24)20-9-3-1-4-10-20/h1-17H,18H2
APTRBPDTNTUWHB-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(OS(=O)(=O)C3=C2C=CC(=C3)CN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6
C29H19NO5S
C1=CC=C(C=C1)C2=C(OS(=O)(=O)C3=C2C=CC(=C3)CN4C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C6
2-[(1,1-dioxo-3,4-diphenyl-2,1lambda6-benzoxathiin-7-yl)methyl]isoindole-1,3-dione
2-[(1,1-dioxo-3,4-diphenyl-2,1λ⁶-benzoxathiin-7-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C14H30N4.2ClHO4.Cu/c1-15-5-3-7-17-11-13-18(14-12-17)8-4-6-16(2)10-9-15;2*2-1(3,4)5;/h3-14H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2
APTRMVCKPLLCRK-UHFFFAOYSA-L
[O-][Cl](=O)(=O)=O.C[N]12CC[N]3(C)CCC[N]45CC[N](CC4)(CCC1)[Cu++]235[O-][Cl](=O)(=O)=O
C14H30Cl2CuN4O8
CN1CCCN2CCN(CCCN(CC1)C)CC2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Cu+2]
copper;5,8-dimethyl-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane;diperchlorate
null
{"alternativeparents":["CHEMONTID:0002067","CHEMONTID:0003933","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004018","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002389","directparent":"CHEMONTID:0003357","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
null
null
InChI=1S/C19H20N4O4/c1-12-9-13(2)17(14(3)10-12)7-5-15(4)20-21-18-8-6-16(22(24)25)11-19(18)23(26)27/h5-11,21H,1-4H3
APTRXSGITIZBEH-UHFFFAOYSA-N
CC(C=CC1=C(C)C=C(C)C=C1C)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C19H20N4O4
null
null
1-(2,4-dinitrophenyl)-2-[4-(2,4,6-trimethylphenyl)but-3-en-2-ylidene]hydrazine
null
null
null
InChI=1S/C21H25Cl2N3O5S.ClH/c1-13(19(24)21(28)25-10-11-32(2,29)30)31-18(27)12-14-6-3-4-9-17(14)26-20-15(22)7-5-8-16(20)23;/h3-9,13,19,26H,10-12,24H2,1-2H3,(H,25,28);1H/t13-,19+;/m1./s1
APTWDIVFZWVVOK-QVRIGTRMSA-N
Cl.C[C@@H](OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1)[C@H](N)C(=O)NCC[S](C)(=O)=O
C21H26Cl3N3O5S
Cl.CC(OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1)C(N)C(=O)NCCS(C)(=O)=O
null
(1S,2R)-1-amino-1-[(2-methanesulfonylethyl)carbamoyl]propan-2-yl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate hydrochloride
null
null
null