Datasets:
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chemical-structure

Dataset card Data Studio Files
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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/C16H15ClF2N2O4/c1-9-4-5-10(21-14(17)7-11(20-21)15(18)19)6-12(9)25-13(8-23-2)16(22)24-3/h4-8,15H,1-3H3/b13-8+
APTWYKOYLXXPSZ-MDWZMJQESA-N
CO\C=C(\OC1=C(C)C=CC(=C1)N1N=C(C=C1Cl)C(F)F)C(=O)OC
C16H15ClF2N2O4
null
null
methyl (2E)-2-{5-[5-chloro-3-(difluoromethyl)-1H-pyrazol-1-yl]-2-methylphenoxy}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C32H52O6/c1-19(33)38-22-11-12-30(7)21(28(22,4)5)10-13-32(9,24(30)26(36)37)31(8)17-16-29(6)15-14-27(2,3)18-20(29)23(31)25(34)35/h20-24H,10-18H2,1-9H3,(H,34,35)(H,36,37)
APTZKIBZCAXKJR-UHFFFAOYSA-N
CC(=O)OC1CCC2(C)C(CCC(C)(C2C(O)=O)C2(C)CCC3(C)CCC(C)(C)CC3C2C(O)=O)C1(C)C
C32H52O6
null
null
6'-(acetyloxy)-2,2',4a,5',5',7,7,8'a-octamethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H,4aH,4'aH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH-[2,2'-binaphthalene]-1,1'-dicarboxylic acid
null
null
null
InChI=1S/C15H14Cl2N2OS/c1-9(2)21-15-13(7-11(17)8-18-15)14(20)19-12-5-3-10(16)4-6-12/h3-9H,1-2H3,(H,19,20)
APTZNPUMMLVRGD-UHFFFAOYSA-N
CC(C)SC1=C(C=C(Cl)C=N1)C(=O)NC1=CC=C(Cl)C=C1
C15H14Cl2N2OS
null
null
5-chloro-N-(4-chlorophenyl)-2-(propan-2-ylsulfanyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C14H15N3.ClH/c1-16-8-9-17-12-5-3-2-4-10(12)11-6-7-15-14(16)13(11)17;/h2-5H,6-9H2,1H3;1H
APUADBWRYLULMQ-UHFFFAOYSA-N
Cl.CN1CCN2C3=CC=CC=C3C3=C2C1=NCC3
C14H16ClN3
null
null
4-methyl-1,4,6-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,9(16),10,12,14-pentaene hydrochloride
null
null
null
InChI=1S/C19H17F3N6O4S/c1-3-33(30,31)17-15(25-18-24-14(6-7-27(17)18)32-10-4-5-10)28-16(29)11-8-13(19(20,21)22)23-9-12(11)26(28)2/h6-10H,3-5H2,1-2H3
APUFLCYFWLODMK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(OC3CC3)C=CN12)N1N(C)C2=CN=C(C=C2C1=O)C(F)(F)F
C19H17F3N6O4S
null
null
2-[7-cyclopropoxy-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-c]pyridin-3-one
null
null
null
InChI=1S/C33H35ClN8O3/c1-45-19-28-31(42(20-36-28)25-10-2-5-22(15-25)32-37-33(44)39-38-32)29(43)16-21-11-12-26(17-27(21)34)40-14-13-35-30(40)18-41(23-6-3-7-23)24-8-4-9-24/h2,5,10-15,17,20,23-24H,3-4,6-9,16,18-19H2,1H3,(H2,37,38,39,44)
APUGJGACVOYVAS-UHFFFAOYSA-N
COCC1=C(N(C=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)CC1=C(Cl)C=C(C=C1)N1C=CN=C1CN(C1CCC1)C1CCC1
C33H35ClN8O3
null
null
3-(3-{5-[2-(2-chloro-4-{2-[(dicyclobutylamino)methyl]-1H-imidazol-1-yl}phenyl)acetyl]-4-(methoxymethyl)-1H-imidazol-1-yl}phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C28H34N4O5S/c1-18(2)15-26(28(34)35)31-38(36,37)32-13-11-20(12-14-32)19-3-5-21(6-4-19)27(33)30-25-10-8-22-16-24(29)9-7-23(22)17-25/h3-10,16-18,20,26,31H,11-15,29H2,1-2H3,(H,30,33)(H,34,35)/t26-/m0/s1
APUQRQHQOYBZNK-SANMLTNESA-N
CC(C)C[C@H](N[S](=O)(=O)N1CCC(CC1)C1=CC=C(C=C1)C(=O)NC1=CC2=C(C=C1)C=C(N)C=C2)C(O)=O
C28H34N4O5S
null
null
(2S)-2-{[(4-{4-[(6-aminonaphthalen-2-yl)carbamoyl]phenyl}piperidin-1-yl)sulfonyl]amino}-4-methylpentanoic acid
null
null
null
InChI=1S/C17H12Cl2N6O2S/c1-2-21-17(27)14-13(15(19)24-28-14)22-16(26)11-7-12(18)23-25(11)10-6-4-3-5-9(10)8-20/h3-7H,2H2,1H3,(H,21,27)(H,22,26)
APURIPJQZVGTIT-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=O)C2=CC(Cl)=NN2C2=C(C=CC=C2)C#N)C(Cl)=NS1
C17H12Cl2N6O2S
null
null
3-chloro-4-[3-chloro-1-(2-cyanophenyl)-1H-pyrazole-5-amido]-N-ethyl-1,2-thiazole-5-carboxamide
null
null
null
InChI=1S/C17H19F2N5O2/c1-26-11-6-13(18)12(14(19)7-11)10-23-2-4-24(5-3-23)16-9-21-8-15(22-16)17(20)25/h6-9H,2-5,10H2,1H3,(H2,20,25)
APUSZDRZNBKSAX-UHFFFAOYSA-N
COC1=CC(F)=C(CN2CCN(CC2)C2=NC(=CN=C2)C(N)=O)C(F)=C1
C17H19F2N5O2
COC1=CC(=C(C(=C1)F)CN2CCN(CC2)C3=NC(=CN=C3)C(=O)N)F
6-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002085","CHEMONTID:0004817","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0001694","CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:000...
null
null
InChI=1S/C50H60N4O10/c55-47(61-35-39-15-5-1-6-16-39)45-31-43(33-53(45)49(57)63-37-41-19-9-3-10-20-41)59-29-13-23-51-25-27-52(28-26-51)24-14-30-60-44-32-46(48(56)62-36-40-17-7-2-8-18-40)54(34-44)50(58)64-38-42-21-11-4-12-22-42/h1-12,15-22,43-46H,13-14,23-38H2/t43-,44-,45-,46-/m0/s1
APUWJNQXAZAPDR-AXYJRABVSA-N
O=C(OCC1=CC=CC=C1)[C@@H]1C[C@@H](CN1C(=O)OCC1=CC=CC=C1)OCCCN1CCN(CCCO[C@H]2C[C@H](N(C2)C(=O)OCC2=CC=CC=C2)C(=O)OCC2=CC=CC=C2)CC1
C50H60N4O10
null
null
1,2-dibenzyl (2S,4S)-4-{3-[4-(3-{[(3S,5S)-1,5-bis[(benzyloxy)carbonyl]pyrrolidin-3-yl]oxy}propyl)piperazin-1-yl]propoxy}pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C16H20N2O2S/c1-18(12-11-14-5-3-2-4-6-14)13-15-7-9-16(10-8-15)21(17,19)20/h2-10H,11-13H2,1H3,(H2,17,19,20)
APUWUDXFQKUOFB-UHFFFAOYSA-N
CN(CCC1=CC=CC=C1)CC1=CC=C(C=C1)[S](N)(=O)=O
C16H20N2O2S
CN(CCC1=CC=CC=C1)CC2=CC=C(C=C2)S(=O)(=O)N
4-[[methyl(2-phenylethyl)amino]methyl]benzenesulfonamide
4-{[methyl(2-phenylethyl)amino]methyl}benzene-1-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000186","CHEMONTID:0004233","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzenesulfonamide","Phenethylamine","Benzenesulfonyl gr...
{"wo":2,"us":3}
null
InChI=1S/C111H192N26O23S/c1-19-70(16)93(108(156)120-59-88(139)118-60-89(140)122-87(62-138)107(155)131-82(54-65(6)7)102(150)125-77(43-29-34-49-115)99(147)127-79(111(159)160)44-30-35-50-116)137-106(154)84(56-67(10)11)130-105(153)86(58-73-38-24-21-25-39-73)132-104(152)83(55-66(8)9)129-103(151)81(53-64(4)5)128-94(142)71(17...
APUYGWDDFFYWSF-BNJKHWQQSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC...
C111H192N26O23S
null
null
(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-(2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanamido]hexanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}-3-methylb...
null
null
null
InChI=1S/C14H25NO4/c1-7-14(8-10(2)3,9-11(16)17)15-12(18)19-13(4,5)6/h2,7-9H2,1,3-6H3,(H,15,18)(H,16,17)/t14-/m0/s1
APUYIQKSCUJHRS-AWEZNQCLSA-N
CC[C@](CC(C)=C)(CC(O)=O)NC(=O)OC(C)(C)C
C14H25NO4
CCC(CC(C)=C)(CC(O)=O)NC(=O)OC(C)(C)C
(3S)-3-ethyl-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-ethyl-5-methylhex-5-enoic acid
null
null
null
InChI=1S/C19H24N4O6S/c1-5-6-11-23-19(26)14(15(30(4,27)28)18(22-23)29-3)17(25)21-13-10-8-7-9-12(13)16(24)20-2/h7-10H,5-6,11H2,1-4H3,(H,20,24)(H,21,25)
APUYLDXDPQVADF-UHFFFAOYSA-N
CCCCN1N=C(OC)C(=C(C(=O)NC2=C(C=CC=C2)C(=O)NC)C1=O)[S](C)(=O)=O
C19H24N4O6S
null
null
2-butyl-5-methanesulfonyl-6-methoxy-N-[2-(methylcarbamoyl)phenyl]-3-oxo-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C19H31N3O3S/c1-14-5-4-6-17(15(14)2)21-26(23,24)16-7-8-19(25-3)18(13-16)22-11-9-20-10-12-22/h7-8,13-15,17,20-21H,4-6,9-12H2,1-3H3
APVAIZUJQQZMPJ-UHFFFAOYSA-N
CC1CCCC(C1C)NS(=O)(=O)C2=CC(=C(C=C2)OC)N3CCNCC3
C19H31N3O3S
CC1CCCC(C1C)NS(=O)(=O)C2=CC(=C(C=C2)OC)N3CCNCC3
N-(2,3-dimethylcyclohexyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
N-(2,3-dimethylcyclohexyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001925","CHEMONTID:0004670","CHEMONTID:0004233","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003901","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:000394...
{"ca":1,"de":1,"ep":2,"jp":1,"us":1,"wo":2}
null
InChI=1S/C23H19BrF9NO2/c1-3-18(24)17-5-4-14(21(25,26)27)8-13(17)10-34-11(2)19(36-20(34)35)12-6-15(22(28,29)30)9-16(7-12)23(31,32)33/h4-9,11,18-19H,3,10H2,1-2H3/t11-,18?,19-/m0/s1
APVGOYRXNMSGHS-SOULCQPESA-N
CCC(C1=C(C=C(C=C1)C(F)(F)F)CN2[C@H]([C@H](OC2=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C)Br
C23H19BrF9NO2
CCC(C1=C(C=C(C=C1)C(F)(F)F)CN2C(C(OC2=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C)Br
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-bromopropyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2-(1-bromopropyl)-5-(trifluoromethyl)phenyl]methyl}-4-methyl-1,3-oxazolidin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0000196","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027","CHEMONTID:0001025"],"substituents...
{"jp":2,"ep":1,"ca":1,"us":1}
null
InChI=1S/C22H15F3N4O/c1-2-9-28(22(23,24)25)14-8-7-13-10-15-19(30-18(13)11-14)12-20(26)29-17-6-4-3-5-16(17)27-21(15)29/h2-8,10-12,26H,1,9H2
APVLDDMHRQPORJ-UHFFFAOYSA-N
FC(F)(F)N(CC=C)C1=CC=C2C=C3C4=NC5=CC=CC=C5N4C(=N)C=C3OC2=C1
C22H15F3N4O
null
null
11-imino-N-(prop-2-en-1-yl)-N-(trifluoromethyl)-14-oxa-3,10-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,12,15,17,19-nonaen-17-amine
null
null
null
InChI=1S/C29H42O4/c1-18-17-22-27(33-25(32)12-9-19-7-5-4-6-8-19)23(30)14-16-28(22,2)21-13-15-29(3)20(26(18)21)10-11-24(29)31/h18-21,26H,4-17H2,1-3H3/t18-,20-,21-,26-,28+,29-/m0/s1
APVLKJNCVABNKN-FHYXYBSZSA-N
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](C)CC2=C(OC(=O)CCC3CCCCC3)C(=O)CC[C@]12C
C29H42O4
null
null
(3aS,3bR,4S,9aR,9bS,11aS)-4,9a,11a-trimethyl-1,7-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-6-yl 3-cyclohexylpropanoate
null
null
null
InChI=1S/C18H18O4S/c19-13-6-4-12(5-7-13)11-23-17-9-8-16(22-10-18(20)21)14-2-1-3-15(14)17/h4-9,19H,1-3,10-11H2,(H,20,21)
APVMHDWTBQWFCS-UHFFFAOYSA-N
OC(=O)COC1=C2CCCC2=C(SCC2=CC=C(O)C=C2)C=C1
C18H18O4S
C1CC2=C(C=CC(=C2C1)SCC3=CC=C(C=C3)O)OCC(=O)O
2-[[7-[(4-hydroxyphenyl)methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
2-[(7-{[(4-hydroxyphenyl)methyl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000027","CHEMONTID:0002359","CHEMONTID:0002341","CHEMONTID:0003863","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0003260","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Phenoxyacetate",...
{"no":1,"in":1,"wo":2,"ep":2,"ca":2,"nl":2,"us":6}
null
InChI=1S/C15H13F3O/c1-10-2-4-11(5-3-10)14(19)12-6-8-13(9-7-12)15(16,17)18/h2-9,14,19H,1H3
APVMZGGPSHYZSH-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(O)C1=CC=C(C=C1)C(F)(F)F
C15H13F3O
CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C(F)(F)F)O
(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
(4-methylphenyl)[4-(trifluoromethyl)phenyl]methanol
{"alternativeparents":["CHEMONTID:0004551","CHEMONTID:0001091","CHEMONTID:0001661","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0001027"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000369","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
{"ca":1}
null
InChI=1S/2C17H14O2.C6H14N2/c2*18-17(19)10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16;7-5-3-1-2-4-6(5)8/h2*1-8,11H,9-10H2,(H,18,19);5-6H,1-4,7-8H2/t;;5-,6-/m..1/s1
APVRLHRZSCRRFI-DZYGCKDYSA-N
N[C@@H]1CCCC[C@H]1N.OC(=O)CCC1=C2C=CC=CC2=CC2=C1C=CC=C2.OC(=O)CCC1=C2C=CC=CC2=CC2=C1C=CC=C2
C40H42N2O4
null
null
(1R,2R)-cyclohexane-1,2-diamine; bis(3-(anthracen-9-yl)propanoic acid)
null
null
null
InChI=1S/C43H71N13O18S/c1-20(2)16-25(36(67)51-24(42(73)74)9-11-31(59)60)52-37(68)27(18-33(63)64)54-38(69)26(17-32(61)62)53-34(65)22(8-10-30(45)58)49-39(70)28(19-57)55-35(66)23(12-15-75-3)50-40(71)29-7-5-14-56(29)41(72)21(44)6-4-13-48-43(46)47/h20-29,57H,4-19,44H2,1-3H3,(H2,45,58)(H,49,70)(H,50,71)(H,51,67)(H,52,68)(H,5...
APVVMLRVQJQIIL-NVRHUXBUSA-N
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C43H71N13O18S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C18H15NO3/c1-12-11-14-5-3-4-6-17(14)13(2)18(12)22-16-9-7-15(8-10-16)19(20)21/h3-11H,1-2H3
APVZYOLMXGABIN-UHFFFAOYSA-N
CC1=CC2=C(C=CC=C2)C(C)=C1OC1=CC=C(C=C1)[N](=O)=O
C18H15NO3
null
null
1,3-dimethyl-2-(4-nitrophenoxy)naphthalene
null
null
null
InChI=1S/C18H23F2NO3/c1-5-21(6-2)17(23)18(19,20)12-15(13(3)4)24-16(22)14-10-8-7-9-11-14/h7-11,15H,3,5-6,12H2,1-2,4H3
APWJBWVAOSAEJL-UHFFFAOYSA-N
CCN(CC)C(=O)C(F)(F)CC(OC(=O)C1=CC=CC=C1)C(C)=C
C18H23F2NO3
CCN(CC)C(=O)C(F)(F)CC(OC(=O)C1=CC=CC=C1)C(C)=C
null
5-(diethylcarbamoyl)-5,5-difluoro-2-methylpent-1-en-3-yl benzoate
null
null
null
InChI=1S/C29H30ClNO4/c1-2-34-28(32)26-18-17-25(23-13-15-24(30)16-14-23)27(31(26)19-21-9-5-3-6-10-21)29(33)35-20-22-11-7-4-8-12-22/h3-16,25-27H,2,17-20H2,1H3/t25-,26-,27-/m0/s1
APWOOAHVBBXBEF-QKDODKLFSA-N
CCOC(=O)[C@@H]1CC[C@H]([C@H](N1CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C1=CC=C(Cl)C=C1
C29H30ClNO4
CCOC(=O)C1CCC(C(N1CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C1=CC=C(Cl)C=C1
null
2-benzyl 6-ethyl (2S,3S,6S)-1-benzyl-3-(4-chlorophenyl)piperidine-2,6-dicarboxylate
null
null
null
InChI=1S/C13H29BN2O3/c1-11-8-13(2,3)19-14(17-11)18-12(9-15(4)5)10-16(6)7/h11-12H,8-10H2,1-7H3
APWPBWNSJZCHGT-UHFFFAOYSA-N
B1(OC(CC(O1)(C)C)C)OC(CN(C)C)CN(C)C
C13H29BN2O3
B1(OC(CC(O1)(C)C)C)OC(CN(C)C)CN(C)C
N,N,N',N'-tetramethyl-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]propane-1,3-diamine
[3-(dimethylamino)-2-[(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)oxy]propyl]dimethylamine
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0000463","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002239","intermediateNodes":["CHEMONTID:0002452"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","subclass":"CHEMONTID:0002449...
null
null
InChI=1S/C15H16FN5O2/c16-11-1-3-12(4-2-11)20-5-7-21(8-6-20)15(23)19-14-17-9-13(22)10-18-14/h1-4,9-10,22H,5-8H2,(H,17,18,19,23)
APWUUXREUUDYIJ-UHFFFAOYSA-N
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)NC3=NC=C(C=N3)O
C15H16FN5O2
C1CN(CCN1C2=CC=C(C=C2)F)C(=O)NC3=NC=C(C=N3)O
4-(4-fluorophenyl)-N-(5-hydroxypyrimidin-2-yl)piperazine-1-carboxamide
4-(4-fluorophenyl)-N-(5-hydroxypyrimidin-2-yl)piperazine-1-carboxamide
null
null
null
InChI=1S/C21H18F5N3O4/c1-3-4-7-32-18(31)20(2)10-11-16(12(22)8-13(23)17(11)33-20)29-15(30)9-14(21(24,25)26)28-6-5-27-19(28)29/h5-6,8-9H,3-4,7,10H2,1-2H3
APWVLWQWMMDLHD-UHFFFAOYSA-N
CCCCOC(=O)C1(C)CC2=C(N3C4=NC=CN4C(=CC3=O)C(F)(F)F)C(F)=CC(F)=C2O1
C21H18F5N3O4
null
null
butyl 5,7-difluoro-2-methyl-4-[7-oxo-5-(trifluoromethyl)-7H,8H-imidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate
null
null
null
InChI=1S/C13H21NO2/c1-6-9-8(2)12(15)16-11(10(9)7-14)13(3,4)5/h8-9,12,15H,6H2,1-5H3/t8-,9-,12+/m1/s1
APWVXAUQPDEICI-LNLATYFQSA-N
CC[C@@H]1[C@@H](C)[C@@H](O)OC(=C1C#N)C(C)(C)C
C13H21NO2
null
null
(2S,3R,4R)-6-tert-butyl-4-ethyl-2-hydroxy-3-methyl-3,4-dihydro-2H-pyran-5-carbonitrile
null
null
null
InChI=1S/C10H17N3/c1-5-13(6-2)10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3
APWZBEPOARUTTN-UHFFFAOYSA-N
CCN(CC)C1=NC(=CC(=N1)C)C
C10H17N3
CCN(CC)C1=NC(=CC(=N1)C)C
N,N-diethyl-4,6-dimethylpyrimidin-2-amine
N,N-diethyl-4,6-dimethylpyrimidin-2-amine
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Dialkylarylamine","Aminopyrimidine","Pyrimidine","Heteroaromatic compound","Azacycle","Organoheterocyclic compound","Hydrocarbon derivati...
{"wo":1,"us":1}
null
InChI=1S/C19H13F2IN8O2/c1-28-19(31)30(27-26-28)15-4-2-3-11(17(20)21)13(15)10-32-16-6-8-29(25-16)18-12(9-23)14(22)5-7-24-18/h2-8,17H,10H2,1H3
APXBZAGQHXOIOL-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C#N)C(I)=CC=N2)C(=CC=C1)C(F)F
C19H13F2IN8O2
null
null
2-(3-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-4-iodopyridine-3-carbonitrile
null
null
null
InChI=1S/2C6H7NO3S.Zn/c2*1-5-2-3-7-6(4-5)11(8,9)10;/h2*2-4H,1H3,(H,8,9,10);/q;;+2/p-2
APXCHWKHJGMXRA-UHFFFAOYSA-L
CC1=CC=[N]2C(=C1)[S](=O)(=O)[O-][Zn++]21[O-][S](=O)(=O)C2=CC(C)=CC=[N]12
C12H12N2O6S2Zn
null
null
null
null
null
null
InChI=1S/C10H9Cl2N/c1-5-6(2)9(11)8(4-13)10(12)7(5)3/h1-3H3
APXDLBFHFGYQRK-UHFFFAOYSA-N
CC1=C(C)C(Cl)=C(C#N)C(Cl)=C1C
C10H9Cl2N
null
null
2,6-dichloro-3,4,5-trimethylbenzonitrile
null
null
null
InChI=1S/C14H10IN3O/c1-9-2-4-10(5-3-9)14-17-13(18-19-14)11-6-7-16-8-12(11)15/h2-8H,1H3
APXJFFAXGUHIDC-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC(=NO1)C1=CC=NC=C1I
C14H10IN3O
CC1=CC=C(C=C1)C1=NC(=NO1)C1=CC=NC=C1I
null
3-iodo-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
null
null
null
InChI=1S/C10H5F3NS.3C4H9.Sn/c11-10(12,13)9-4-3-7(6-14-9)8-2-1-5-15-8;3*1-3-4-2;/h1-4,6H;3*1,3-4H2,2H3;
APXLTFZRIOJOFG-UHFFFAOYSA-N
CCCC[Sn](CCCC)(CCCC)C1=CC=C(S1)C1=CN=C(C=C1)C(F)(F)F |c:15,21,23,t:13,19,(,5.33,;1.33,4.56,;2.67,5.33,;4,4.56,;5.33,5.33,;6.1,4,;5.33,2.67,;6.1,1.33,;5.33,,;4.56,6.67,;5.33,8,;4.56,9.34,;5.33,10.67,;6.67,6.1,;6.83,7.64,;8.34,7.96,;9.11,6.62,;8.08,5.48,;10.64,6.46,;11.26,5.05,;12.8,4.89,;13.7,6.14,;13.07,7.55,;11.54,7.7...
C22H32F3NSSn
CCCC[Sn](CCCC)(CCCC)C1=CC=C(S1)C1=CN=C(C=C1)C(F)(F)F
null
5-[5-(tributylstannyl)thiophen-2-yl]-2-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C96H143N11O23/c1-55(2)46-67(80(113)98-66(79(112)97-50-74(108)109)44-45-75(110)129-95(21,22)23)99-81(114)68(48-59-40-42-60(43-41-59)128-94(18,19)20)100-84(117)71(52-124-90(6,7)8)102-86(119)73(54-126-92(12,13)14)103-87(120)77(56(3)4)106-83(116)70(49-76(111)130-96(24,25)26)101-85(118)72(53-125-91(9,10)11)104-88(1...
APXOAEJYGBVNEF-IMWVXCGWSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(OC(C)(C)C)C=C1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)[C@@H](C)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)NCC(O)=O
C96H143N11O23
null
null
2-[(2S)-5-(tert-butoxy)-2-[(2S)-2-[(2S)-2-[(2S)-3-(tert-butoxy)-2-[(2S)-3-(tert-butoxy)-2-[(2S)-2-[(2S)-4-(tert-butoxy)-2-[(2S)-3-(tert-butoxy)-2-[(2S,3R)-3-(tert-butoxy)-2-[(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-phenylpropanamido]butanamido]propanamido]-4-oxobutanamido]-3-methylbutanamido]propanamido]pro...
null
null
null
InChI=1S/C22H33N5O3S/c1-5-7-10-17-26-19-20(18-16(25-21(19)23)9-8-11-24-18)27(17)15-22(3,4)30-12-14-31(28,29)13-6-2/h8-9,11H,5-7,10,12-15H2,1-4H3,(H2,23,25)
APXPCGCRSFSBNN-UHFFFAOYSA-N
CCCCC1=NC2=C(N1CC(C)(C)OCC[S](=O)(=O)CCC)C1=NC=CC=C1N=C2N
C22H33N5O3S
CCCCC1=NC2=C(N1CC(C)(C)OCCS(=O)(=O)CCC)C1=NC=CC=C1N=C2N
null
2-butyl-1-{2-methyl-2-[2-(propane-1-sulfonyl)ethoxy]propyl}-1H-imidazo[4,5-c]1,5-naphthyridin-4-amine
null
null
null
InChI=1S/C18H19FN2O4S2/c1-21-18(23)13(14(20-21)9-3-4-9)15(22)11-7-8-12(19)16(26-10-5-6-10)17(11)27(2,24)25/h7-10,23H,3-6H2,1-2H3
APXQLIWSWAQTJI-UHFFFAOYSA-N
CN1N=C(C2CC2)C(C(=O)C2=C(C(SC3CC3)=C(F)C=C2)[S](C)(=O)=O)=C1O
C18H19FN2O4S2
CN1N=C(C2CC2)C(C(=O)C2=C(C(SC3CC3)=C(F)C=C2)S(C)(=O)=O)=C1O
null
3-cyclopropyl-4-[3-(cyclopropylsulfanyl)-4-fluoro-2-methanesulfonylbenzoyl]-1-methyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C38H46N2O6P2S2/c1-5-39(6-2)47(49,43-33-23-19-31(20-24-33)29-15-11-9-12-16-29)45-35-27-41-38-36(28-42-37(35)38)46-48(50,40(7-3)8-4)44-34-25-21-32(22-26-34)30-17-13-10-14-18-30/h9-26,35-38H,5-8,27-28H2,1-4H3/t35-,36-,37-,38-,47?,48?/m1/s1
APXROCLFDYWEMN-DYCIIIPTSA-N
[H][C@]12OC[C@@H](O[P](=S)(OC3=CC=C(C=C3)C3=CC=CC=C3)N(CC)CC)[C@@]1([H])OC[C@H]2O[P](=S)(OC1=CC=C(C=C1)C1=CC=CC=C1)N(CC)CC
C38H46N2O6P2S2
[H]C12OCC(OP(=S)(OC3=CC=C(C=C3)C3=CC=CC=C3)N(CC)CC)C1([H])OCC2OP(=S)(OC1=CC=C(C=C1)C1=CC=CC=C1)N(CC)CC
null
({[(3R,3aS,6R,6aS)-6-[({[1,1'-biphenyl]-4-yloxy}(diethylamino)sulfanylidene-λ⁵-phosphanyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl]oxy}({[1,1'-biphenyl]-4-yloxy})sulfanylidene-λ⁵-phosphanyl)diethylamine
null
null
null
InChI=1S/C23H20N2O2/c24-15-17-1-5-19(6-2-17)22(20-7-3-18(16-25)4-8-20)21-9-11-23(12-10-21)26-13-14-27-23/h1-8H,9-14H2
APXUJYMJEPIVBW-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C(=C1CCC2(CC1)OCCO2)C1=CC=C(C=C1)C#N
C23H20N2O2
N#CC1=CC=C(C=C1)C(=C1CCC2(CC1)OCCO2)C1=CC=C(C=C1)C#N
4-[(4-cyanophenyl)-(1,4-dioxaspiro[4.5]decan-8-ylidene)methyl]benzonitrile
4-[(4-cyanophenyl)({1,4-dioxaspiro[4.5]decan-8-ylidene})methyl]benzonitrile
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0001530","CHEMONTID:0004472","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004557","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001550","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C18H31BO3/c1-3-21-18(20)14-15(2)22-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h14,16-17H,3-13H2,1-2H3
APXWEZKWBQFWNO-UHFFFAOYSA-N
CCOC(=O)C=C(C)OB(C1CCCCC1)C1CCCCC1
C18H31BO3
null
null
ethyl 3-[(dicyclohexylboranyl)oxy]but-2-enoate
null
null
null
InChI=1S/C14H20N4O2/c1-10(18-6-4-11(9-15)5-7-18)12-8-13(14(19)20-3)17(2)16-12/h8,10-11H,4-7H2,1-3H3
APXYAUIIINORFG-UHFFFAOYSA-N
COC(=O)C1=CC(=NN1C)C(C)N1CCC(CC1)C#N
C14H20N4O2
null
null
methyl 3-[1-(4-cyanopiperidin-1-yl)ethyl]-1-methyl-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C20H16N4O5/c25-17(23-19(27)21-13-7-3-1-4-8-13)15-11-12-16(29-15)18(26)24-20(28)22-14-9-5-2-6-10-14/h1-12H,(H2,21,23,25,27)(H2,22,24,26,28)
APXZSDHWGLSDFW-UHFFFAOYSA-N
O=C(NC(=O)C1=CC=C(O1)C(=O)NC(=O)NC1=CC=CC=C1)NC1=CC=CC=C1
C20H16N4O5
O=C(NC(=O)C1=CC=C(O1)C(=O)NC(=O)NC1=CC=CC=C1)NC1=CC=CC=C1
null
1-phenyl-3-(5-{[(phenylcarbamoyl)amino]carbonyl}furan-2-carbonyl)urea
null
null
null
InChI=1S/C29H38ClN3O3/c1-5-7-8-9-10-25(27-20-22-19-23(30)13-16-26(22)33(27)4)31-24-14-11-21(12-15-24)29(35)32(3)18-17-28(34)36-6-2/h11-16,19-20,25,31H,5-10,17-18H2,1-4H3
APYIPQRAXOBVIF-UHFFFAOYSA-N
CCCCCCC(C1=CC2=C(N1C)C=CC(=C2)Cl)NC3=CC=C(C=C3)C(=O)N(C)CCC(=O)OCC
C29H38ClN3O3
CCCCCCC(C1=CC2=C(N1C)C=CC(=C2)Cl)NC3=CC=C(C=C3)C(=O)N(C)CCC(=O)OCC
ethyl 3-[[4-[1-(5-chloro-1-methylindol-2-yl)heptylamino]benzoyl]-methylamino]propanoate
ethyl 3-[1-(4-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}phenyl)-N-methylformamido]propanoate
{"alternativeParents":["CHEMONTID:0004197","CHEMONTID:0002497","CHEMONTID:0000178","CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0002458","CHEMONTID:0001030","CHEMONTID:0002809","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:000183...
{"cn":2,"cr":1,"ep":1,"us":3}
null
InChI=1S/C18H28N2O2/c1-4-5-11-20-12-7-6-8-15(20)18(22)19-17-13(2)9-10-16(21)14(17)3/h9-10,15,21H,4-8,11-12H2,1-3H3,(H,19,22)/t15-/m1/s1
APYKFYXYNIYHGU-OAHLLOKOSA-N
CCCCN1CCCC[C@@H]1C(=O)NC1=C(C)C(O)=CC=C1C
C18H28N2O2
CCCCN1CCCCC1C(=O)NC1=C(C)C(O)=CC=C1C
null
(2R)-1-butyl-N-(3-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide
null
null
null
InChI=1S/C26H29ClO4S/c1-6-26(3,4)32(30)15-17-11-22(28)25(23(29)12-17)21-13-18(8-7-16(21)2)20-10-9-19(27)14-24(20)31-5/h6-10,13-14,17,25H,1,11-12,15H2,2-5H3
APYNVDCHZPWPIR-UHFFFAOYSA-N
COC1=C(C=CC(Cl)=C1)C1=CC=C(C)C(=C1)C1C(=O)CC(C[S](=O)C(C)(C)C=C)CC1=O
C26H29ClO4S
null
null
2-{4'-chloro-2'-methoxy-4-methyl-[1,1'-biphenyl]-3-yl}-5-[(2-methylbut-3-ene-2-sulfinyl)methyl]cyclohexane-1,3-dione
null
null
null
InChI=1S/C24H17ClF2N2O4/c25-21-7-3-1-6-18(21)24(30)33-12-11-16(17-5-2-4-8-23(17)29(31)32)20(14-28)19-13-15(26)9-10-22(19)27/h1-10,13,16,20H,11-12H2/t16-,20-/m0/s1
APYPBJPHOTUTRN-JXFKEZNVSA-N
FC1=CC([C@@H](C#N)[C@@H](CCOC(=O)C2=C(Cl)C=CC=C2)C2=C(C=CC=C2)[N](=O)=O)=C(F)C=C1
C24H17ClF2N2O4
null
null
(3R,4S)-4-cyano-4-(2,5-difluorophenyl)-3-(2-nitrophenyl)butyl 2-chlorobenzoate
null
null
null
InChI=1S/C16H18ClF3N2O3S2/c1-10(13-21-11-6-4-5-7-12(11)22(13)2)16(17,14(26)25-3)27(23,24)9-8-15(18,19)20/h4-7,10H,8-9H2,1-3H3
APYPSCNEKGARBM-UHFFFAOYSA-N
COC(=S)C(Cl)(C(C)C1=NC2=CC=CC=C2N1C)[S](=O)(=O)CCC(F)(F)F
C16H18ClF3N2O3S2
null
null
methyl 2-chloro-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-(3,3,3-trifluoropropanesulfonyl)butanethioate
null
null
null
InChI=1S/C24H28F3NOS2/c1-5-20(15-17(2)3)31-23(13-14-30-22-12-7-6-11-21(22)29-4)28-19-10-8-9-18(16-19)24(25,26)27/h6-14,16-17,20H,5,15H2,1-4H3/b14-13+,28-23?
APYQMMKSGYYXMY-XLBMISQWSA-N
CCC(CC(C)C)SC(\C=C\SC1=C(OC)C=CC=C1)=NC1=CC(=CC=C1)C(F)(F)F
C24H28F3NOS2
null
null
(2E)-3-[(2-methoxyphenyl)sulfanyl]-1-[(5-methylhexan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H12ClF5N4O2S/c1-29-19(31)30(28-27-29)16-4-2-3-15(22)12(16)9-32-17-8-14(21)11(7-13(17)20(24,25)26)10-5-6-33-18(10)23/h2-8H,9H2,1H3
APYSOCQPQNHKIV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=C(F)SC=C3)C(Cl)=C2)C(F)(F)F)C(F)=CC=C1
C20H12ClF5N4O2S
null
null
1-(2-{[5-chloro-4-(2-fluorothiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H21ClF3N5O4S/c1-40(37,38)15-16-3-2-4-18(13-16)32-24-31-12-11-23(35-24)39-20-8-5-17(6-9-20)33-25(36)34-19-7-10-22(27)21(14-19)26(28,29)30/h2-14H,15H2,1H3,(H,31,32,35)(H2,33,34,36)
APYWHNZWUWWCTR-UHFFFAOYSA-N
C[S](=O)(=O)CC1=CC=CC(NC2=NC=CC(OC3=CC=C(NC(=O)NC4=CC(=C(Cl)C=C4)C(F)(F)F)C=C3)=N2)=C1
C26H21ClF3N5O4S
null
null
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-{4-[(2-{[3-(methanesulfonylmethyl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}urea
null
null
null
InChI=1S/C11H7F7N4/c1-4-7(11(16,17)18)21-22(8(4)19)9-6(12)2-5(3-20-9)10(13,14)15/h2-3H,19H2,1H3
APYXVZLFRUIPQW-UHFFFAOYSA-N
CC1=C(N)N(N=C1C(F)(F)F)C1=C(F)C=C(C=N1)C(F)(F)F
C11H7F7N4
null
null
1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
null
null
null
InChI=1S/C40H65N9O13/c1-19(2)14-25(45-38(59)31(21(5)6)49-37(58)30(41)20(3)4)34(55)42-16-29(53)48-32(23(8)52)39(60)46-27(17-50)36(57)43-22(7)33(54)44-26(15-24-12-10-9-11-13-24)35(56)47-28(18-51)40(61)62/h9-13,19-23,25-28,30-32,50-52H,14-18,41H2,1-8H3,(H,42,55)(H,43,57)(H,44,54)(H,45,59)(H,46,60)(H,47,56)(H,48,53)(H,49,5...
APYZREBSPQSRQN-PHAAIPNOSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(O)=O
C40H65N9O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}-3-hydroxybutanamido]-3-hydroxypropanamido]propanamido]-3-phenylpropanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C10H8BrF4N/c11-8-3-2-7(12)6-9(8)16-5-1-4-10(13,14)15/h1-4,6,16H,5H2/b4-1+
APZABOVPDJNXBB-DAFODLJHSA-N
FC1=CC(NC\C=C\C(F)(F)F)=C(Br)C=C1
C10H8BrF4N
null
null
2-bromo-5-fluoro-N-[(2E)-4,4,4-trifluorobut-2-en-1-yl]aniline
null
null
null
InChI=1S/C14H26N2O4/c1-9(20-14(2,3)4)11(15)12(17)16-8-6-5-7-10(16)13(18)19/h9-11H,5-8,15H2,1-4H3,(H,18,19)/t9-,10+,11+/m1/s1
APZBXGPTNHTIHT-VWYCJHECSA-N
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)N1CCCC[C@H]1C(O)=O
C14H26N2O4
CC(OC(C)(C)C)C(N)C(=O)N1CCCCC1C(O)=O
(2S)-1-[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]piperidine-2-carboxylic acid
(2S)-1-[(2S,3R)-2-amino-3-(tert-butoxy)butanoyl]piperidine-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002411","CHEMONTID:0000335","CHEMONTID:0001664","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004148","...
null
null
InChI=1S/C25H28N4O3.ClH/c1-2-5-22(32-20-12-7-17-13-14-27-24(26)21(17)16-20)25(31)28-18-8-10-19(11-9-18)29-15-4-3-6-23(29)30;/h7-14,16,22H,2-6,15H2,1H3,(H2,26,27)(H,28,31);1H
APZFXXWIVNPYAZ-UHFFFAOYSA-N
Cl.CCCC(OC1=CC2=C(C=CN=C2N)C=C1)C(=O)NC1=CC=C(C=C1)N1CCCCC1=O
C25H29ClN4O3
null
null
2-[(1-aminoisoquinolin-7-yl)oxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanamide hydrochloride
null
null
null
InChI=1S/C17H15NO2/c1-13(7-8-14-5-3-9-18-12-14)10-15-4-2-6-16(11-15)17(19)20/h2-12H,1H3,(H,19,20)
APZINCBTTFZJQI-UHFFFAOYSA-N
CC(C=CC1=CN=CC=C1)=CC1=CC(=CC=C1)C(O)=O
C17H15NO2
null
null
3-[2-methyl-4-(pyridin-3-yl)buta-1,3-dien-1-yl]benzoic acid
null
null
null
InChI=1S/C25H28N4O/c1-5-22-27-23-20(19-11-9-15(2)13-16(19)3)14-26-28-25(23)29(22)24(18-7-6-8-18)21-12-10-17(4)30-21/h9-14,18,24H,5-8H2,1-4H3
APZLWJIHATZDST-UHFFFAOYSA-N
CCC1=NC2=C(C=NN=C2N1C(C1CCC1)C1=CC=C(C)O1)C1=C(C)C=C(C)C=C1
C25H28N4O
null
null
7-[cyclobutyl(5-methylfuran-2-yl)methyl]-4-(2,4-dimethylphenyl)-6-ethyl-7H-imidazo[4,5-c]pyridazine
null
null
null
InChI=1S/C21H19F3N6O2/c1-25-18(31)14-3-2-4-16(9-14)28-19-26-12-27-20(29-19)30-8-7-13-10-17(32-21(22,23)24)6-5-15(13)11-30/h2-6,9-10,12H,7-8,11H2,1H3,(H,25,31)(H,26,27,28,29)
APZLYEPJVGRGIB-UHFFFAOYSA-N
CNC(=O)C1=CC=CC(NC2=NC(=NC=N2)N2CCC3=CC(OC(F)(F)F)=CC=C3C2)=C1
C21H19F3N6O2
CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OC(F)(F)F)ccc4C3)n2)c1
N-methyl-3-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]benzamide
N-methyl-3-({4-[6-(trifluoromethoxy)-1,2,3,4-tetrahydroisoquinolin-2-yl]-1,3,5-triazin-2-yl}amino)benzamide
null
{"us":1}
null
InChI=1S/C23H30O6/c1-15(2)29-22(23(25)26)12-18-6-5-7-20(11-18)27-13-19(24)14-28-21-10-16(3)8-9-17(21)4/h5-11,15,19,22,24H,12-14H2,1-4H3,(H,25,26)/t19-,22-/m0/s1
APZPVBZKKJGRTQ-UGKGYDQZSA-N
CC1=CC(=C(C=C1)C)OC[C@H](COC2=CC=CC(=C2)C[C@@H](C(=O)O)OC(C)C)O
C23H30O6
CC1=CC(=C(C=C1)C)OCC(COC2=CC=CC(=C2)CC(C(=O)O)OC(C)C)O
(2S)-3-[3-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl]-2-propan-2-yloxypropanoic acid
(2S)-3-{3-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropoxy]phenyl}-2-(propan-2-yloxy)propanoic acid
null
{"no":2,"sg":1,"ep":2,"us":1}
null
InChI=1S/C12H18O4/c1-3-16-11(14)10-7-4-5-8(9(13)6-7)12(10,2)15/h7-8,10,15H,3-6H2,1-2H3/t7-,8+,10-,12+/m0/s1
APZQAZIERJPABN-ZXAXYLOPSA-N
[H][C@]12CC[C@]([H])(C(=O)C1)[C@@](C)(O)[C@@H]2C(=O)OCC
C12H18O4
[H]C12CCC([H])(C(=O)C1)C(C)(O)C2C(=O)OCC
null
ethyl (1S,2R,3R,4S)-3-hydroxy-3-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
null
null
null
InChI=1S/C16H19N3O2S.2ClH/c1-10-15(22-9-19-10)12-4-2-11(3-5-12)7-18-16(21)14-6-13(20)8-17-14;;/h2-5,9,13-14,17,20H,6-8H2,1H3,(H,18,21);2*1H/t13-,14-;;/m0../s1
APZQEKOGBGHCLJ-AXEKQOJOSA-N
CC1=C(SC=N1)C1=CC=C(CNC(=O)[C@@H]2C[C@H](O)CN2)C=C1.Cl.Cl
C16H21Cl2N3O2S
null
null
(2S,4S)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide dihydrochloride
null
null
null
InChI=1S/C82H122N22O27/c1-7-41(4)67(103-78(128)65(85)43(6)107)80(130)98-54(33-60(84)111)74(124)100-57(38-105)70(120)90-35-61(112)89-36-62(113)93-51(13-10-28-88-82(86)87)71(121)96-52(30-44-15-21-47(108)22-16-44)72(122)92-42(5)68(118)95-53(31-45-17-23-48(109)24-18-45)73(123)99-56(32-46-19-25-49(110)26-20-46)81(131)104-29...
APZRTFPXKDBZDH-AYAWENEHSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O...
C82H122N22O27
CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CC(O)=O)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(O)=O
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxypropan...
null
null
null
InChI=1S/C27H28F9NS2/c1-4-7-20(16-17(3)5-2)39-23(37-19-12-10-18(11-13-19)25(28,29)30)14-15-38-24-21(26(31,32)33)8-6-9-22(24)27(34,35)36/h6,8-15,17,20H,4-5,7,16H2,1-3H3/b15-14+,37-23?
APZSMKUFANRWGJ-YFSIXEKESA-N
CCCC(CC(C)CC)SC(\C=C\SC1=C(C=CC=C1C(F)(F)F)C(F)(F)F)=NC1=CC=C(C=C1)C(F)(F)F
C27H28F9NS2
null
null
(2E)-3-{[2,6-bis(trifluoromethyl)phenyl]sulfanyl}-1-[(6-methyloctan-4-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C33H35ClFN3O5S/c1-4-5-16-37(27-8-6-7-25(34)19-27)33(40)21(2)38-20-28(24-10-9-22-15-17-43-29(22)18-24)30(32(39)36-44(3,41)42)31(38)23-11-13-26(35)14-12-23/h6-15,17-19,21,28,30-31H,4-5,16,20H2,1-3H3,(H,36,39)/t21?,28-,30-,31+/m1/s1
APZSQTUCRLUWCI-PFNMVMSTSA-N
CCCCN(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2C=COC2=C1)C1=CC(Cl)=CC=C1
C33H35ClFN3O5S
null
null
(2R,3R,4S)-4-(1-benzofuran-6-yl)-1-{1-[butyl(3-chlorophenyl)carbamoyl]ethyl}-2-(4-fluorophenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C32H41N7O/c1-6-39(26-11-9-25(10-12-26)38(4)5)30-18-24(37-23-8-7-14-33-19-23)17-28-27(30)13-15-34-31(28)35-20-29-21(2)16-22(3)36-32(29)40/h7-8,13-19,25-26,37H,6,9-12,20H2,1-5H3,(H,34,35)(H,36,40)/t25-,26-
APZUHKFCTVGRHJ-DIVCQZSQSA-N
CCN([C@H]1CC[C@@H](CC1)N(C)C)C1=CC(NC2=CN=CC=C2)=CC2=C1C=CN=C2NCC1=C(C)C=C(C)NC1=O
C32H41N7O
null
null
3-{[(5-{ethyl[(1r,4r)-4-(dimethylamino)cyclohexyl]amino}-7-[(pyridin-3-yl)amino]isoquinolin-1-yl)amino]methyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H23ClF3N3O3/c1-14-15(2)31-16(3)20(22(14)32)12-30-34-19(9-17-7-5-4-6-8-17)13-33-23-21(25)10-18(11-29-23)24(26,27)28/h4-8,10-12,19H,9,13H2,1-3H3,(H,31,32)/b30-12+
APZVRHROCYODEP-PNQUVVCRSA-N
CC1=NC(C)=C(\C=N\OC(COC2=C(Cl)C=C(C=N2)C(F)(F)F)CC2=CC=CC=C2)C(O)=C1C
C24H23ClF3N3O3
null
null
3-[(1E)-{[(1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-3-phenylpropan-2-yl)oxy]imino}methyl]-2,5,6-trimethylpyridin-4-ol
null
null
null
InChI=1S/C6H15N.C5H12NO4P/c1-5(2)7-6(3)4;1-11(9,10)3-2-4(6)5(7)8/h5-7H,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
APZXGUMQMNFTJC-UHFFFAOYSA-N
CC(C)NC(C)C.C[P](O)(=O)CCC(N)C(O)=O
C11H27N2O4P
CC(C)NC(C)C.CP(=O)(CCC(C(=O)O)N)O
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;N-propan-2-ylpropan-2-amine
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid; bis(propan-2-yl)amine
{"alternativeparents":["CHEMONTID:0000262","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:0002404","intermediatenodes":["CHEMONTID:0...
{"ep":5,"us":1,"wo":1}
null
InChI=1S/C6H11NO2S.ClH/c1-10(8,9)6-2-5(7,3-6)4-6;/h2-4,7H2,1H3;1H
AQAADIUBEVELEY-UHFFFAOYSA-N
CS(=O)(=O)C12CC(C1)(C2)N.Cl
C6H12ClNO2S
CS(=O)(=O)C12CC(C1)(C2)N.Cl
3-methylsulfonylbicyclo[1.1.1]pentan-1-amine;hydrochloride
3-methanesulfonylbicyclo[1.1.1]pentan-1-amine hydrochloride
null
null
null
InChI=1S/C32H43N3O7S.C2HF3O2/c1-41-21-20-34-18-14-32(15-19-34,31(37)33-38)43(39,40)29-10-8-28(9-11-29)35-16-12-27(13-17-35)30(36)26-6-4-25(5-7-26)23-42-22-24-2-3-24;3-2(4,5)1(6)7/h4-11,24,27,38H,2-3,12-23H2,1H3,(H,33,37);(H,6,7)
AQACGBBFCRJZKZ-UHFFFAOYSA-N
OC(=O)C(F)(F)F.COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C(=O)C1=CC=C(COCC2CC2)C=C1
C34H44F3N3O9S
null
null
4-[4-(4-{4-[(cyclopropylmethoxy)methyl]benzoyl}piperidin-1-yl)benzenesulfonyl]-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide; trifluoroacetic acid
null
null
null
InChI=1S/C37H69N15O14/c1-18(46-34(63)24(16-53)50-33(62)23(14-26(41)56)49-30(59)20(40)8-7-13-44-37(42)43)29(58)52-28(19(2)55)35(64)45-15-27(57)47-21(9-3-5-11-38)31(60)48-22(10-4-6-12-39)32(61)51-25(17-54)36(65)66/h18-25,28,53-55H,3-17,38-40H2,1-2H3,(H2,41,56)(H,45,64)(H,46,63)(H,47,57)(H,48,60)(H,49,59)(H,50,62)(H,51,61...
AQACZMYXNFJEFQ-LZVXBMTQSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
C37H69N15O14
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]propanamido]-3-hydroxybutanamido]acetamido}hexanamido]hexanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C29H23NO2S/c1-18-4-8-20(9-5-18)28(31)22-12-14-24-26(16-22)33-27-17-23(13-15-25(27)30(24)3)29(32)21-10-6-19(2)7-11-21/h4-17H,1-3H3
AQADDOHGVVTGCK-UHFFFAOYSA-N
CN1C2=CC=C(C=C2SC2=CC(=CC=C12)C(=O)C1=CC=C(C)C=C1)C(=O)C1=CC=C(C)C=C1
C29H23NO2S
CN1C2=CC=C(C=C2SC2=CC(=CC=C12)C(=O)C1=CC=C(C)C=C1)C(=O)C1=CC=C(C)C=C1
null
10-methyl-3,7-bis(4-methylbenzoyl)-10H-phenothiazine
null
null
null
InChI=1S/C24H27FN2O4/c1-6-12-27-23(28)20(21(22(26-27)30-5)31-24(29)14(3)4)19-17-10-8-15(7-2)13-16(17)9-11-18(19)25/h8-11,13-14H,6-7,12H2,1-5H3
AQAFLRDDNXSQGU-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)C(C)C)=C(C1=O)C1=C(F)C=CC2=C1C=CC(CC)=C2
C24H27FN2O4
null
null
5-(6-ethyl-2-fluoronaphthalen-1-yl)-3-methoxy-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C21H20ClNO2/c1-13-12-23-14(2)20(15-8-6-5-7-9-15)19(13)17-10-16(24-3)11-18(25-4)21(17)22/h5-12H,1-4H3
AQAIYDLDUAIOGA-UHFFFAOYSA-N
COC1=CC(=C(Cl)C(OC)=C1)C1=C(C)C=NC(C)=C1C1=CC=CC=C1
C21H20ClNO2
null
null
4-(2-chloro-3,5-dimethoxyphenyl)-2,5-dimethyl-3-phenylpyridine
null
null
null
InChI=1S/C18H24N2O3/c1-12-10-11-14(23-12)15(17(22)20-18(2,3)4)19-16(21)13-8-6-5-7-9-13/h5-12,14-15H,1-4H3,(H,19,21)(H,20,22)/t12-,14+,15+/m1/s1
AQALNHFRQHNEAU-SNPRPXQTSA-N
[H][C@@]1(O[C@H](C)C=C1)[C@H](NC(=O)C1=CC=CC=C1)C(=O)NC(C)(C)C
C18H24N2O3
[H]C1(OC(C)C=C1)C(NC(=O)C1=CC=CC=C1)C(=O)NC(C)(C)C
null
(2S)-N-tert-butyl-2-[(2S,5R)-5-methyl-2,5-dihydrofuran-2-yl]-2-(phenylformamido)acetamide
null
null
null
InChI=1S/C5H9F4O4P/c1-11-14(10,12-2-4(6)7)13-3-5(8)9/h4-5H,2-3H2,1H3
AQANGUOLKGFTCX-UHFFFAOYSA-N
COP(=O)(OCC(F)F)OCC(F)F
C5H9F4O4P
COP(=O)(OCC(F)F)OCC(F)F
bis(2,2-difluoroethyl) methyl phosphate
bis(2,2-difluoroethyl) methyl phosphate
null
{"jp":1,"wo":2}
null
InChI=1S/C11H9Br2NO/c1-2-6-3-7-8(12)4-9(13)11(15)10(7)14-5-6/h3-5,15H,2H2,1H3
AQAPQERCBMIVRI-UHFFFAOYSA-N
CCC1=CC2=C(C(=C(C=C2Br)Br)O)N=C1
C11H9Br2NO
CCC1=CC2=C(C(=C(C=C2Br)Br)O)N=C1
5,7-dibromo-3-ethylquinolin-8-ol
5,7-dibromo-3-ethylquinolin-8-ol
null
null
null
InChI=1S/C35H54N6O5S2Si2/c1-25-21-30(38-39-31(25)37-34-41(24-45-19-20-49(7,8)9)28-16-12-13-17-29(28)48-34)40(33-36-27(23-47-33)32(42)44-6)18-14-15-26(43-5)22-46-50(10,11)35(2,3)4/h12-13,16-17,21,23,26H,14-15,18-20,22,24H2,1-11H3/b37-34-
AQAQNUBQJULZCR-LLLYXHGFSA-N
COC(CCCN(C1=NC(=CS1)C(=O)OC)C1=CC(C)=C(\N=C2/SC3=CC=CC=C3N2COCC[Si](C)(C)C)N=N1)CO[Si](C)(C)C(C)(C)C
C35H54N6O5S2Si2
null
null
methyl 2-({5-[(tert-butyldimethylsilyl)oxy]-4-methoxypentyl}(5-methyl-6-{[(2Z)-3-{[2-(trimethylsilyl)ethoxy]methyl}-2,3-dihydro-1,3-benzothiazol-2-ylidene]amino}pyridazin-3-yl)amino)-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C24H16F10N2O3/c1-13(20(37)36-16-4-2-14(3-5-16)21(25,23(29,30)31)24(32,33)34)38-17-6-8-18(9-7-17)39-19-12-15(10-11-35-19)22(26,27)28/h2-13H,1H3,(H,36,37)/t13-/m1/s1
AQAUROUGPDXHQT-CYBMUJFWSA-N
C[C@@H](OC1=CC=C(OC2=CC(=CC=N2)C(F)(F)F)C=C1)C(=O)NC1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F
C24H16F10N2O3
null
null
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-(4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanamide
null
null
null
InChI=1S/C50H84N12O14/c1-24(2)20-33(43(69)55-31(12-11-19-54-50(52)53)41(67)60-36(23-63)49(75)76)58-44(70)34(21-25(3)4)57-42(68)32(17-18-37(65)66)56-47(73)39(27(7)8)62-48(74)40(28(9)10)61-45(71)35(59-46(72)38(51)26(5)6)22-29-13-15-30(64)16-14-29/h13-16,24-28,31-36,38-40,63-64H,11-12,17-23,51H2,1-10H3,(H,55,69)(H,56,73)(...
AQAXFHPHWVPVJA-BGTGRKANSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
C50H84N12O14
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C19H14ClF3N2O3/c1-9-7-24-8-14(25-9)11-5-12(19(21,22)23)10(6-13(11)20)18(28)17-15(26)3-2-4-16(17)27/h5-8,26H,2-4H2,1H3
AQBAYITWKOBLDI-UHFFFAOYSA-N
CC1=CN=CC(=N1)C1=CC(=C(C=C1Cl)C(=O)C1=C(O)CCCC1=O)C(F)(F)F
C19H14ClF3N2O3
null
null
2-[5-chloro-4-(6-methylpyrazin-2-yl)-2-(trifluoromethyl)benzoyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C7H8Br3P/c8-6-4-1-2-5(3-4)7(6)11(9)10/h1-2,4-7H,3H2/t4-,5+,6+,7-/m0/s1
AQBFANRVVFHFEC-WNJXEPBRSA-N
[H][C@@]12C[C@@]([H])(C=C1)[C@@H]([C@@H]2Br)P(Br)Br
C7H8Br3P
[H]C12CC([H])(C=C1)C(C2Br)P(Br)Br
null
dibromo[(1S,2S,3R,4R)-3-bromobicyclo[2.2.1]hept-5-en-2-yl]phosphane
null
null
null
InChI=1S/C23H23FN2O4.C2HF3O2/c24-20-9-15(12-25-13-17(14-25)23(27)28)1-3-19(20)22-11-16-10-18(2-4-21(16)30-22)26-5-7-29-8-6-26;3-2(4,5)1(6)7/h1-4,9-11,17H,5-8,12-14H2,(H,27,28);(H,6,7)
AQBGSCFYNUPYAE-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C1CN(CC2=CC(F)=C(C=C2)C2=CC3=CC(=CC=C3O2)N2CCOCC2)C1
C25H24F4N2O6
OC(=O)C(F)(F)F.OC(=O)C1CN(CC2=CC(F)=C(C=C2)C2=CC3=CC(=CC=C3O2)N2CCOCC2)C1
null
1-({3-fluoro-4-[5-(morpholin-4-yl)-1-benzofuran-2-yl]phenyl}methyl)azetidine-3-carboxylic acid; trifluoroacetic acid
null
null
null
InChI=1S/C21H22P.C10H13O2.Au.Cl.Fe/c1-21(2,3)17-14-15-20(16-17)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-10(2,3)8-5-4-7(6-8)9(11)12;;;/h4-16H,1-3H3;4-6H,1-3H3,(H,11,12);;;/q2*-1;+1;-1;+2
AQBJALUEKILBJZ-UHFFFAOYSA-N
[Au+]([Cl-])[P](C1=CC=CC=C1)(C1=CC=CC=C1)[C-]12[Fe++]3456789%10[C]%11(=[C]3([H])[C-]4([C]5(=[C]6%11C(C)(C)C)[H])C(=O)O)[H].[H][C]7([C]8(C(C)(C)C)=[C]19[H])=[C]2%10[H] |wU:39.48,21.25,wD:41.53,33.38,17.37,18.21,c:5,7,12,14,t:3,10,@:21,33,41,@@:17,18,39,(10.23,9.98,;10.23,8.56,;8.88,10.73,;10.11,11.44,;10.11,12.98,;11.45...
C31H35AuClFeO2P
null
null
null
null
null
null
InChI=1S/C63H99N17O16S/c1-6-34(3)50(60(93)70-31-49(84)72-43(29-37-15-9-8-10-16-37)56(89)73-41(18-13-27-69-63(67)68)54(87)74-42(62(95)96)17-11-12-26-64)78-52(85)36(5)71-55(88)44(30-38-20-22-39(82)23-21-38)75-57(90)45(32-81)76-58(91)46(33-97)77-59(92)47-19-14-28-80(47)61(94)51(35(4)7-2)79-53(86)40(65)24-25-48(66)83/h8-10...
AQBJJLAEYWDMMA-KFRTUSADSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O
C63H99N17O16S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-methylpentanamido]acetamido}-3-phenylpropanamido]-...
null
null
null
InChI=1S/C16H17N3O3/c1-2-13-17-7-12(16(21)19(13)10-5-6-10)14(20)11-8-18-22-15(11)9-3-4-9/h7-10H,2-6H2,1H3
AQBJKMZPEDQYIS-UHFFFAOYSA-N
CCC1=NC=C(C(=O)C2=C(ON=C2)C2CC2)C(=O)N1C1CC1
C16H17N3O3
null
null
3-cyclopropyl-5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-ethyl-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C41H59N7O5Si/c1-30-24-31(25-33-27-47(43-38(30)33)29-52-22-23-54(2,3)4)26-37(39(49)45-18-12-34(13-19-45)44-16-8-5-9-17-44)53-41(51)46-20-14-35(15-21-46)48-28-32-10-6-7-11-36(32)42-40(48)50/h6-7,10-11,24-25,27,34-35,37H,5,8-9,12-23,26,28-29H2,1-4H3,(H,42,50)/t37-/m1/s1
AQBKCQNMKWLOQL-DIPNUNPCSA-N
CC1=CC(=CC2=CN(N=C12)COCC[Si](C)(C)C)C[C@H](C(=O)N3CCC(CC3)N4CCCCC4)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O
C41H59N7O5Si
CC1=CC(=CC2=CN(N=C12)COCC[Si](C)(C)C)CC(C(=O)N3CCC(CC3)N4CCCCC4)OC(=O)N5CCC(CC5)N6CC7=CC=CC=C7NC6=O
[(2R)-3-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
(2R)-1-{[1,4'-bipiperidin]-1'-yl}-3-(7-methyl-2-{[2-(trimethylsilyl)ethoxy]methyl}-2H-indazol-5-yl)-1-oxopropan-2-yl 4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000080","CHEMONTID:0000335","CHEMONTID:0002411","CHEMONTID:0002357","CHEMONTID:0000291","CHEMONTID:0002448","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0000087","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000...
{"jp":1,"wo":1,"us":1}
null
InChI=1S/C11H8FN3O3/c12-9-3-1-8(2-4-9)11-13-7-10(15(17)18)14(11)5-6-16/h1-4,6-7H,5H2
AQBOEFVPFYCNKY-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=NC=C(N1CC=O)[N](=O)=O
C11H8FN3O3
FC1=CC=C(C=C1)C1=NC=C(N1CC=O)N(=O)=O
null
2-[2-(4-fluorophenyl)-5-nitro-1H-imidazol-1-yl]acetaldehyde
null
{"gb":1,"it":1,"nl":2,"us":1}
null
InChI=1S/C23H24N4O6/c1-32-22-10-15-5-3-4-14-6-7-16(11-18(14)19(15)13-23(22)33-2)24-25-20-9-8-17(26(28)29)12-21(20)27(30)31/h8-14,25H,3-7H2,1-2H3
AQBPNMIOGMSWPT-UHFFFAOYSA-N
COC1=C(OC)C=C2C(CCCC3CCC(C=C23)=NNC2=C(C=C(C=C2)[N](=O)=O)[N](=O)=O)=C1
C23H24N4O6
COC1=C(OC)C=C2C(CCCC3CCC(C=C23)=NNC2=C(C=C(C=C2)N(=O)=O)N(=O)=O)=C1
null
1-{13,14-dimethoxytricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,11,13-tetraen-4-ylidene}-2-(2,4-dinitrophenyl)hydrazine
null
null
null
InChI=1S/C14H7FN2OS/c15-7-1-2-8-10(5-7)11-9(3-4-16-14(11)18)13-12(8)17-6-19-13/h1-6H,(H,16,18)
AQBSYOIHPVQSSE-UHFFFAOYSA-N
FC1=CC2=C3C(=O)NC=CC3=C3SC=NC3=C2C=C1
C14H7FN2OS
C1=CC2=C(C=C1F)C3=C(C=CNC3=O)C4=C2N=CS4
null
15-fluoro-5-thia-3,10-diazatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1,3,6,8,12,14,16-heptaen-11-one
{"alternativeParents":["CHEMONTID:0002054","CHEMONTID:0000023","CHEMONTID:0000311","CHEMONTID:0001160","CHEMONTID:0001031","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ca":1,"ep":3,"jp":1,"us":5,"wo":4}
null
InChI=1S/C20H15F4N3O2.C5H12NO4P/c21-14-6-1-2-7-15(14)26-19(29)17-13(10-27-16(28)9-25-18(17)27)11-4-3-5-12(8-11)20(22,23)24;1-11(9,10)3-2-4(6)5(7)8/h1-8,13,17H,9-10H2,(H,26,29);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
AQBUWDJXBILISF-UHFFFAOYSA-N
C[P](O)(=O)CCC(N)C(O)=O.FC1=C(NC(=O)C2C(CN3C(=O)CN=C23)C2=CC(=CC=C2)C(F)(F)F)C=CC=C1
C25H27F4N4O6P
null
null
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid; N-(2-fluorophenyl)-3-oxo-6-[3-(trifluoromethyl)phenyl]-2H,3H,5H,6H,7H-pyrrolo[1,2-a]imidazole-7-carboxamide
null
null
null
InChI=1S/C26H19BN4O2/c32-27(33)23-15-7-6-14-22(23)26-30-24(18-9-2-1-3-10-18)29-25(31-26)21-13-5-4-12-20(21)19-11-8-16-28-17-19/h1-17,32-33H
AQBVOBNEQGQLEG-UHFFFAOYSA-N
OB(O)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=C(C=CC=C1)C1=CN=CC=C1
C26H19BN4O2
null
null
(2-{4-phenyl-6-[2-(pyridin-3-yl)phenyl]-1,3,5-triazin-2-yl}phenyl)boronic acid
null
null
null
InChI=1S/C21H23FN6O4/c1-3-18(16-9-4-7-15(13-16)8-6-12-22)23-32-14-17-19(10-5-11-20(17)28(30)31)27-21(29)26(2)24-25-27/h4-5,7,9-11,13H,3,6,8,12,14H2,1-2H3
AQBVVPKTRLUEEV-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1[N](=O)=O)N1N=NN(C)C1=O)C1=CC(CCCF)=CC=C1
C21H23FN6O4
null
null
1-(2-{[({1-[3-(3-fluoropropyl)phenyl]propylidene}amino)oxy]methyl}-3-nitrophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H68N12O13/c1-21(2)32(51-39(63)33(24(5)55)52-36(60)27(13-14-31(56)57)49-35(59)26(44)18-25-19-45-20-46-25)38(62)47-22(3)34(58)50-28(10-6-7-15-43)40(64)54-17-9-12-30(54)41(65)53-16-8-11-29(53)37(61)48-23(4)42(66)67/h19-24,26-30,32-33,55H,6-18,43-44H2,1-5H3,(H,45,46)(H,47,62)(H,48,61)(H,49,59)(H,50,58)(H,51,63)...
AQCBNEWYGHYFBB-DTWRJBHZSA-N
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C42H68N12O13
null
null
(4S)-4-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-[(2S)-2-{[(1S)-1-carboxyethyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]butanoic acid
null
null
null
InChI=1S/C36H65N13O14/c1-4-17(2)27(34(61)48-24(16-51)33(60)45-21(35(62)63)9-5-6-12-37)49-31(58)22(14-26(53)54)46-30(57)20(10-11-25(39)52)44-32(59)23(15-50)47-28(55)18(3)43-29(56)19(38)8-7-13-42-36(40)41/h17-24,27,50-51H,4-16,37-38H2,1-3H3,(H2,39,52)(H,43,56)(H,44,59)(H,45,60)(H,46,57)(H,47,55)(H,48,61)(H,49,58)(H,53,54...
AQCCJUIVMZOWRD-VGCAPAJMSA-N
[H]N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(O)=O
C36H65N13O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-hydroxypropanamido]hexanoic acid
null
null
null
InChI=1S/C11H22N4OS/c1-8(2)14-15-10(17-6)13-9(16)12-7-11(3,4)5/h7H2,1-6H3,(H2,12,13,15,16)
AQCGEQYBPMAKIT-UHFFFAOYSA-N
CSC(NC(=O)NCC(C)(C)C)=NN=C(C)C
C11H22N4OS
null
null
3-(2,2-dimethylpropyl)-1-[(methylsulfanyl)[2-(propan-2-ylidene)hydrazin-1-ylidene]methyl]urea
null
null
null
InChI=1S/C13H18N2/c1-13(2,11-5-7-14(3)9-11)12-6-8-15(4)10-12/h5-10H,1-4H3
AQCHYCWNWRKUQB-UHFFFAOYSA-N
CC(C)(C1=CN(C=C1)C)C2=CN(C=C2)C
C13H18N2
CC(C)(C1=CN(C=C1)C)C2=CN(C=C2)C
1-methyl-3-[2-(1-methylpyrrol-3-yl)propan-2-yl]pyrrole
1-methyl-3-[2-(1-methyl-1H-pyrrol-3-yl)propan-2-yl]-1H-pyrrole
{"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002809","intermediateNodes":["CHEMONTID:0002258"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0002257","substituents":["N-...
null
null
InChI=1S/C22H8ClF6N7OS/c23-12-5-6-38-17(12)18(37)33-13-4-2-1-3-11(13)16-10(8-30)7-15(14(9-31)32-16)36-20(22(27,28)29)34-19(35-36)21(24,25)26/h1-7H,(H,33,37)
AQCHZDFVLJUVMI-UHFFFAOYSA-N
FC(F)(F)C1=NN(C(=N1)C(F)(F)F)C1=C(N=C(C(=C1)C#N)C1=C(NC(=O)C2=C(Cl)C=CS2)C=CC=C1)C#N
C22H8ClF6N7OS
null
null
N-(2-{5-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-3,6-dicyanopyridin-2-yl}phenyl)-3-chlorothiophene-2-carboxamide
null
null
null
InChI=1S/C59H40N3OP/c63-64(47-24-12-4-13-25-47,48-26-14-5-15-27-48)49-38-36-44(37-39-49)55-40-54(60-59(61-55)46-22-10-3-11-23-46)43-34-32-42(33-35-43)51-29-17-31-53-56-50(41-18-6-1-7-19-41)28-16-30-52(56)57(62-58(51)53)45-20-8-2-9-21-45/h1-40H
AQCKOEUQLGAMAG-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=CC3=C(N=C4C(=C32)C=CC=C4C5=CC=C(C=C5)C6=CC(=NC(=N6)C7=CC=CC=C7)C8=CC=C(C=C8)P(=O)(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1
C59H40N3OP
C1=CC=C(C=C1)C2=CC=CC3=C(N=C4C(=C32)C=CC=C4C5=CC=C(C=C5)C6=CC(=NC(=N6)C7=CC=CC=C7)C8=CC=C(C=C8)P(=O)(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=CC=C1
4-[4-[6-(4-diphenylphosphorylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
4-(4-{6-[4-(diphenylphosphoroso)phenyl]-2-phenylpyrimidin-4-yl}phenyl)-6,10-diphenylphenanthridine
null
null
null
InChI=1S/C24H25N3O4/c1-2-3-4-5-13-22-26-16-20(24(30)31-19-11-8-10-18(28)14-19)23(29)27(22)21-12-7-6-9-17(21)15-25/h6-7,9,12,14,16H,2-5,8,10-11,13H2,1H3
AQCLLGFNYZDMPU-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1=C(C=CC=C1)C#N
C24H25N3O4
null
null
3-oxocyclohex-1-en-1-yl 1-(2-cyanophenyl)-2-hexyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null