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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/C22H19F3N10O3/c23-22(24,25)16-8-15(35(33-16)12-1-2-13-14(7-12)18(27)32-31-17(13)26)19(36)30-21-28-9-11(10-29-21)20(37)34-3-5-38-6-4-34/h1-2,7-10H,3-6H2,(H2,26,31)(H2,27,32)(H,28,29,30,36)
AAMNSWJATOMMEE-UHFFFAOYSA-N
NC1=NN=C(N)C2=C1C=CC(=C2)N1N=C(C=C1C(=O)NC1=NC=C(C=N1)C(=O)N1CCOCC1)C(F)(F)F
C22H19F3N10O3
null
null
1-(1,4-diaminophthalazin-6-yl)-N-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C37H40Br2N2O4/c1-40(2)13-15-42-17-19-44-27-7-11-33-31(23-27)32-24-28(45-20-18-43-16-14-41(3)4)8-12-34(32)37(33)35-21-25(38)5-9-29(35)30-10-6-26(39)22-36(30)37/h5-12,21-24H,13-20H2,1-4H3
AAMQKVLHNMPFSL-UHFFFAOYSA-N
CN(C)CCOCCOC1=CC=C2C(=C1)C1=CC(OCCOCCN(C)C)=CC=C1C21C2=CC(Br)=CC=C2C2=CC=C(Br)C=C12
C37H40Br2N2O4
null
null
{2-[2-(2',7'-dibromo-6-{2-[2-(dimethylamino)ethoxy]ethoxy}-9,9'-spirobi[fluoren]-3-yloxy)ethoxy]ethyl}dimethylamine
null
null
null
InChI=1S/C30H31NO5Si/c1-29(2,3)37(4,5)36-22-16-17-25-23(18-22)30(28(34)35-25,20-12-8-6-9-13-20)24-19-26(32)31(27(24)33)21-14-10-7-11-15-21/h6-18,24H,19H2,1-5H3/t24-,30-/m0/s1
AAMRAMWPSBPQCN-NGQVCNFZSA-N
[H][C@@]1(CC(=O)N(C1=O)C1=CC=CC=C1)[C@]1(C(=O)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)C1=CC=CC=C1
C30H31NO5Si
[H]C1(CC(=O)N(C1=O)C1=CC=CC=C1)C1(C(=O)OC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12)C1=CC=CC=C1
null
(3R)-3-[(3S)-5-[(tert-butyldimethylsilyl)oxy]-2-oxo-3-phenyl-2,3-dihydro-1-benzofuran-3-yl]-1-phenylpyrrolidine-2,5-dione
null
null
null
InChI=1S/C16H13Cl2FO3/c1-20-16-11(15-12(17)3-2-4-13(15)18)5-9(19)6-14(16)22-8-10-7-21-10/h2-6,10H,7-8H2,1H3/t10-/m1/s1
AAMUOPFSGPIAKG-SNVBAGLBSA-N
COC1=C(C=C(F)C=C1OC[C@H]1CO1)C1=C(Cl)C=CC=C1Cl
C16H13Cl2FO3
COC1=C(C=C(F)C=C1OCC1CO1)C1=C(Cl)C=CC=C1Cl
(2R)-2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane
(2R)-2-[({2',6'-dichloro-5-fluoro-2-methoxy-[1,1'-biphenyl]-3-yl}oxy)methyl]oxirane
{"intermediateNodes":["CHEMONTID:0000500"],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0002564","CHEMONTID:0000138","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0001517","CHEMONTID:0001...
{"no":1,"jp":1,"wo":3,"ep":1,"ca":2,"us":2}
null
InChI=1S/C20H19ClN4OS/c1-13-3-2-4-16(11-13)22-18(26)12-27-20-24-23-19(14-5-6-14)25(20)17-9-7-15(21)8-10-17/h2-4,7-11,14H,5-6,12H2,1H3,(H,22,26)
AAMVQRUGHZVHNU-UHFFFAOYSA-N
CC1=CC=CC(NC(=O)CSC2=NN=C(C3CC3)N2C2=CC=C(Cl)C=C2)=C1
C20H19ClN4OS
null
null
2-{[4-(4-chlorophenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methylphenyl)acetamide
null
null
null
InChI=1S/C17H11ClF2O4S/c18-13-5-9(12-6-10(19)2-4-14(12)20)1-3-11(13)17-15(21)7-25(23,24)8-16(17)22/h1-6,21H,7-8H2
AANDYVQMBQRODE-UHFFFAOYSA-N
OC1=C(C(=O)C[S](=O)(=O)C1)C1=C(Cl)C=C(C=C1)C1=C(F)C=CC(F)=C1
C17H11ClF2O4S
OC1=C(C(=O)CS(=O)(=O)C1)C1=C(Cl)C=C(C=C1)C1=C(F)C=CC(F)=C1
null
4-{3-chloro-2',5'-difluoro-[1,1'-biphenyl]-4-yl}-5-hydroxy-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C26H31ClN6OS/c1-4-32(5-2)13-12-28-25(34)17-10-11-21-19(14-17)23-24(18-8-6-7-9-20(18)27)29-15-22-31-30-16(3)33(22)26(23)35-21/h6-9,17H,4-5,10-15H2,1-3H3,(H,28,34)
AANHAGVFHIXBGQ-UHFFFAOYSA-N
CCN(CC)CCNC(=O)C1CCC2=C(C1)C1=C(S2)N2C(C)=NN=C2CN=C1C1=C(Cl)C=CC=C1
C26H31ClN6OS
null
null
9-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-3-methyl-17-thia-2,4,5,8-tetraazatetracyclo[8.7.0.0²,⁶.0¹¹,¹⁶]heptadeca-1(10),3,5,8,11(16)-pentaene-13-carboxamide
null
null
null
InChI=1S/C2Cl4N2O2P/c3-11(4,5,6,7-1-9)8-2-10/q-1
AANKYTLEUKBDPD-UHFFFAOYSA-N
[Cl-][P+5]([Cl-])([Cl-])([Cl-])([N-]=C=O)[N-]=C=O
C2Cl4N2O2P
C(=N[P-](N=C=O)(Cl)(Cl)(Cl)Cl)=O
null
tetrachlorodiisocyanato-λ⁵-phosphanuide
{"alternativeparents":["CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003608"],"class":"CHEMONTID:0000278","directparent":"CHEMONTID:0000278","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","substituents":["Organic oxygen compound","Organi...
null
null
InChI=1S/C45H64N4O11/c1-11-34-45(8)38(47-42(54)59-45)27(4)35(50)25(2)23-44(7,60-43(55)49-21-20-31(24-49)32(46)19-15-18-30-16-13-12-14-17-30)39(28(5)36(51)29(6)40(53)57-34)58-41-37(52)33(48(9)10)22-26(3)56-41/h12-14,16-17,20-21,24-29,33-34,37-39,41,46,52H,11,15,18-19,22-23H2,1-10H3,(H,47,54)/t25-,26-,27+,28+,29-,33+,34-...
AANQQSZSPBLBIU-UJVRWEMKSA-N
[H][C@]12NC(=O)O[C@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H]2C)OC(=O)N1C=CC(=C1)C(=N)CCCC1=CC=CC=C1
C45H64N4O11
[H]C12NC(=O)OC1(C)C(CC)OC(=O)C(C)C(=O)C(C)C(OC1OC(C)CC(C1O)N(C)C)C(C)(CC(C)C(=O)C2C)OC(=O)N1C=CC(=C1)C(=N)CCCC1=CC=CC=C1
null
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazol-11-yl 3-(4-phenylbutanimidoyl)-1H-pyrrole-1-carboxylate
null
null
null
InChI=1S/C24H18F9N5O3/c1-3-5-17-19(34-21(41-17)24(31,32)33)12-8-14(23(28,29)30)18(9-15(12)25)40-10-13-11(20(26)27)6-4-7-16(13)38-22(39)37(2)35-36-38/h4,6-9,20H,3,5,10H2,1-2H3
AANQTXNRJOACHR-UHFFFAOYSA-N
CCCC1=C(N=C(O1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1F)C(F)(F)F
C24H18F9N5O3
null
null
1-[3-(difluoromethyl)-2-({5-fluoro-4-[5-propyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H42F3N5O7/c1-7-43-29-25(15-20-14-24(48-38-20)18-8-10-40(11-9-18)31(42)47-32(2,3)4)45-26-17-44-33(5,6)46-30(26)28(29)41-16-23(37-39-41)19-12-21(34)27(36)22(35)13-19/h12-14,16,18,25-26,28-30H,7-11,15,17H2,1-6H3/t25-,26-,28-,29+,30+/m1/s1
AANRVDUONSULSB-CYRRNJDUSA-N
CCO[C@H]1[C@H](O[C@@H]2COC(O[C@@H]2[C@@H]1N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)(C)C)CC5=NOC(=C5)C6CCN(CC6)C(=O)OC(C)(C)C
C33H42F3N5O7
CCOC1C(OC2COC(OC2C1N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)(C)C)CC5=NOC(=C5)C6CCN(CC6)C(=O)OC(C)(C)C
tert-butyl 4-[3-[[(4aR,6R,7R,8R,8aR)-7-ethoxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
tert-butyl 4-(3-{[(4aR,6R,7R,8R,8aR)-7-ethoxy-2,2-dimethyl-8-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]methyl}-1,2-oxazol-5-yl)piperidine-1-carboxylate
null
null
null
InChI=1S/C33H36N4O4/c1-23(2)33(39)37-24(3)20-36(21-27-8-4-5-10-31(27)41-28-9-6-16-34-19-28)22-29(37)32(38)35-18-25-12-14-26(15-13-25)30-11-7-17-40-30/h4-17,19,23-24,29H,18,20-22H2,1-3H3,(H,35,38)
AANSRGLLVHRACH-UHFFFAOYSA-N
CC1CN(CC(N1C(=O)C(C)C)C(=O)NCC2=CC=C(C=C2)C3=CC=CO3)CC4=CC=CC=C4OC5=CN=CC=C5
C33H36N4O4
CC1CN(CC(N1C(=O)C(C)C)C(=O)NCC2=CC=C(C=C2)C3=CC=CO3)CC4=CC=CC=C4OC5=CN=CC=C5
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyridin-3-yloxyphenyl)methyl]piperazine-2-carboxamide
N-{[4-(furan-2-yl)phenyl]methyl}-6-methyl-1-(2-methylpropanoyl)-4-{[2-(pyridin-3-yloxy)phenyl]methyl}piperazine-2-carboxamide
null
null
null
InChI=1S/C15H10F5N5O/c1-7-5-21-15(22-6-7)26-10-2-3-11(16)23-14(10)25-9(13(19)20)4-8(24-25)12(17)18/h2-6,12-13H,1H3
AANSYNCYHVZZTH-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=C(F)C=C2)N2N=C(C=C2C(F)F)C(F)F)N=C1
C15H10F5N5O
null
null
2-({2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-6-fluoropyridin-3-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C19H24N6O3/c1-5-10-28-24-18(25-12-14(2)20-13-25)15(3)23-21-11-16-8-6-7-9-17(16)22-19(26)27-4/h6-9,11-13H,5,10H2,1-4H3,(H,22,26)/b21-11+,23-15+,24-18-
AANYDQNWWDQQSM-RUZFCPMTSA-N
CCCO\N=C(/N1C=NC(C)=C1)\C(\C)=N\N=C\C1=C(NC(=O)OC)C=CC=C1
C19H24N6O3
null
null
methyl N-{2-[(1E)-[(E)-2-[(1Z)-1-(4-methyl-1H-imidazol-1-yl)-1-(propoxyimino)propan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}carbamate
null
null
null
InChI=1S/C29H30FN3O5/c1-15-6-7-19(13-23(15)30)28-31-14-22(27(37)24-25(35)17-8-9-18(12-17)26(24)36)29(38)33(28)21-5-3-4-20(10-11-21)32-16(2)34/h6-7,13-14,17-18,21,35H,3-5,8-12H2,1-2H3
AAOCKKMXPDEIBJ-UHFFFAOYSA-N
CC(=O)N=C1CCCC(CC1)N1C(=O)C(=CN=C1C1=CC(F)=C(C)C=C1)C(=O)C1=C(O)C2CCC(C2)C1=O
C29H30FN3O5
null
null
N-{4-[2-(3-fluoro-4-methylphenyl)-5-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-oxo-1,6-dihydropyrimidin-1-yl]cycloheptylidene}acetamide
null
null
null
InChI=1S/C34H35Cl2NO3S/c1-5-6-7-20-40-33(27-13-11-26(12-14-27)28-15-16-29(35)30(36)23-28)34(41)37-19-18-25-10-17-31(32(22-25)38-4)39-21-8-9-24(2)3/h10-17,22-24,33H,5,18-21H2,1-4H3,(H,37,41)
AAODGHYOUGOBRO-UHFFFAOYSA-N
CCC#CCOC(C(=S)NCCC1=CC(OC)=C(OCC#CC(C)C)C=C1)C1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C=C1
C34H35Cl2NO3S
null
null
2-{3',4'-dichloro-[1,1'-biphenyl]-4-yl}-N-(2-{3-methoxy-4-[(4-methylpent-2-yn-1-yl)oxy]phenyl}ethyl)-2-(pent-2-yn-1-yloxy)ethanethioamide
null
null
null
InChI=1S/C23H34O/c1-3-4-5-6-7-8-9-10-11-12-16-19-23(21(2)24)20-22-17-14-13-15-18-22/h11,13-18,23H,3-10,19-20H2,1-2H3
AAOGBVAQRXRADM-UHFFFAOYSA-N
CCCCCCCCCC=C=CCC(CC1=CC=CC=C1)C(C)=O
C23H34O
null
null
3-benzylhexadeca-5,6-dien-2-one
null
null
null
InChI=1S/2C31H29N2.C12H12BN8.Ir/c2*1-3-30-18-10-11-19-31(30,4-2)26-20-32-29-24-15-9-8-14-23(24)27-22(21-12-6-5-7-13-21)16-17-25(30)28(27)33(26)29;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;/h2*5-9,12-14,16-17,20H,3-4,10-11,18-19H2,1-2H3;1-12H;/q3*-1;+3
AAOKMQLDGZMDAK-UHFFFAOYSA-N
[Ir+3]12345[C-]6=CC=CC7=C6C6=[N]1C=C1N6C6=C(C=CC(C8=CC=CC=C8)=C76)C6(CC)CCCCC16CC.CCC16CCCCC1(CC)C1=C7N8C6=C[N]2=C8C2=C(C=CC=[C-]32)C7=C(C=C1)C1=CC=CC=C1.C1=C[N-](N=C1)[B+3]([N-]1C=CC=N1)([N-]1C=CC=[N]41)[N-]1C=CC=[N]51
C74H70BIrN12
null
null
null
null
null
null
InChI=1S/C35H31N2.2C20H17N2.Ir/c1-22(2)24-19-28-31-23(3)13-12-18-27(31)33-36-21-30-35(25-14-8-6-9-15-25,26-16-10-7-11-17-26)34(4,5)29(20-24)32(28)37(30)33;2*1-14(2)15-11-12-21-20(13-15)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;/h6-17,19-22H,1-5H3;2*3-9,11-14H,1-2H3;/q3*-1;+3/i3D3;;;
AAOMXSJCAZZXQU-DXHMZEATSA-N
C12=[N]3[Ir+3]456([C-]7=CC=C(C(=C17)C1=CC(=CC7=C1N2C(C(C1=CC=CC=C1)(C1=CC=CC=C1)C7(C)C)=C3)C(C)C)C([2H])([2H])[2H])[C-]1=CC=CC2=C1N(C1=CC(=CC=[N]41)C(C)C)C1=CC=CC=C21.C1(=CC=[N]5C(=C1)N1C2=CC=CC=C2C2=C1[C-]6=CC=C2)C(C)C
C75H65IrN6
null
null
null
null
null
null
InChI=1S/C25H22ClN7O3/c1-3-13-9-15-21(29-12-28-15)19(24(35)30-17-11-25(17)6-7-25)20(13)31-23(34)16-10-18(36-2)32-33(16)22-14(26)5-4-8-27-22/h1,4-5,8-10,17,28-29H,6-7,11-12H2,2H3,(H,30,35)(H,31,34)
AAOQITRMQSEKHL-UHFFFAOYSA-N
COC1=NN(C(=C1)C(=O)NC1=C(C=C2NCNC2=C1C(=O)NC1CC11CC1)C#C)C1=C(Cl)C=CC=N1
C25H22ClN7O3
null
null
5-[1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-amido]-6-ethynyl-N-{spiro[2.2]pentan-1-yl}-2,3-dihydro-1H-1,3-benzodiazole-4-carboxamide
null
null
null
InChI=1S/C22H11BrF10IN3O2S/c1-37(17(39)9-3-2-4-11(23)5-9)18-35-14(8-40-18)16(38)36-15-12(20(25,26)27)6-10(7-13(15)34)19(24,21(28,29)30)22(31,32)33/h2-8H,1H3,(H,36,38)
AAOSFSDLNOILCO-UHFFFAOYSA-N
CN(C(=O)C1=CC(Br)=CC=C1)C1=NC(=CS1)C(=O)NC1=C(C=C(C=C1I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
C22H11BrF10IN3O2S
null
null
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-2-(N-methyl3-bromobenzamido)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C70H81BN2O/c1-63(2,3)43-22-26-53-52(36-43)71-60-55(37-44(64(4,5)6)38-56(60)73(53)54-27-25-48-59(58(54)42-20-18-17-19-21-42)68(13,14)31-30-66(48,9)10)72(45-23-24-47-49(39-45)67(11,12)29-28-65(47,7)8)61-46-40-50-51(41-57(46)74-62(61)71)70(16)34-32-69(50,15)33-35-70/h17-27,36-41H,28-35H2,1-16H3
AAOURIDVRFBPPI-UHFFFAOYSA-N
B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=CC(=CC(=C41)N(C5=C2OC6=CC7=C(C=C65)C8(CCC7(CC8)C)C)C9=CC1=C(C=C9)C(CCC1(C)C)(C)C)C(C)(C)C)C1=C(C2=C(C=C1)C(CCC2(C)C)(C)C)C1=CC=CC=C1
C70H81BN2O
B12C3=C(C=CC(=C3)C(C)(C)C)N(C4=CC(=CC(=C41)N(C5=C2OC6=CC7=C(C=C65)C8(CCC7(CC8)C)C)C9=CC1=C(C=C9)C(CCC1(C)C)(C)C)C(C)(C)C)C1=C(C2=C(C=C1)C(CCC2(C)C)(C)C)C1=CC=CC=C1
9,16-ditert-butyl-1,25-dimethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
9,16-di-tert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-1-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.1���,����.0��,�����.0���,����.0���,�����.0����,�����.0�����,�����]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-de...
null
null
null
InChI=1S/C21H32N4O4S/c1-20(2,3)29-19(27)28-16-21(11-8-12-21)13-24(4)18(26)25(16)17-22-15(23-30-17)14-9-6-5-7-10-14/h14,16H,5-13H2,1-4H3
AAOXECIRKMCVBO-UHFFFAOYSA-N
CN1CC2(CCC2)C(OC(=O)OC(C)(C)C)N(C2=NC(=NS2)C2CCCCC2)C1=O
C21H32N4O4S
null
null
tert-butyl 6-(3-cyclohexyl-1,2,4-thiadiazol-5-yl)-8-methyl-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl carbonate
null
null
null
InChI=1S/C117H175N27O38S/c1-15-60(10)92(140-104(169)77(53-88(158)159)132-100(165)73(48-65-30-21-17-22-31-65)129-101(166)74(49-66-32-23-18-24-33-66)134-108(173)91(59(8)9)139-113(178)94(63(13)147)141-107(172)81-36-27-44-144(81)115(180)78(50-82(119)148)135-109(174)89(57(4)5)137-96(161)67(118)41-45-183-14)111(176)142-93(62...
AAOXFOZOTUFNKZ-ZLDFQVDESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C...
C117H175N27O38S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-meth...
null
null
null
InChI=1S/C20H23NO2/c1-2-3-13-23-18-14-16(19(18)15-9-5-4-6-10-15)20(22)17-11-7-8-12-21-17/h4-12,16,18-19H,2-3,13-14H2,1H3/t16-,18+,19+/m1/s1
AAPBKSZGUUROJH-NEWSRXKRSA-N
CCCCO[C@H]1C[C@H]([C@@H]1C1=CC=CC=C1)C(=O)C1=CC=CC=N1
C20H23NO2
null
null
2-[(1R,2R,3S)-3-butoxy-2-phenylcyclobutanecarbonyl]pyridine
null
null
null
InChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(28)26-6-7-27-16(12-26)17(13-4-8-29-9-5-13)15-10-14(21(22,23)24)11-25-18(15)27/h4,10-11H,5-9,12H2,1-3H3
AAPKJDVLBTWXNI-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN2C(=C(C3=C2N=CC(=C3)C(F)(F)F)C4=CCOCC4)C1
C21H24F3N3O3
CC(C)(C)OC(=O)N1CCN2C(=C(C3=C2N=CC(=C3)C(F)(F)F)C4=CCOCC4)C1
tert-butyl 8-(3,6-dihydro-2H-pyran-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
tert-butyl 8-(3,6-dihydro-2H-pyran-4-yl)-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8-tetraene-11-carboxylate
null
null
null
InChI=1S/C20H22FN3O4/c1-12-9-13(3-4-16(12)21)17-22-11-15(19(26)27-2)18(25)24(17)14-5-6-20(10-14)23-7-8-28-20/h3-4,9,11,14,23H,5-8,10H2,1-2H3
AAPRADLTNMOFRR-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C2CCC3(C2)NCCO3)C1=O)C1=CC(C)=C(F)C=C1
C20H22FN3O4
null
null
methyl 2-(4-fluoro-3-methylphenyl)-1-{1-oxa-4-azaspiro[4.4]nonan-7-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C23H24N4O4/c1-6-7-16-10-19(29-3)21(20(11-16)30-4)27-14-25-22(26-27)17-9-8-15(2)18(12-17)13-24-23(28)31-5/h1,8-12,14H,7,13H2,2-5H3,(H,24,28)
AAPUJRLQKGQALY-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)C1=NN(C=N1)C1=C(OC)C=C(CC#C)C=C1OC
C23H24N4O4
null
null
methyl N-[(5-{1-[2,6-dimethoxy-4-(prop-2-yn-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}-2-methylphenyl)methyl]carbamate
null
null
null
InChI=1S/C22H22O3/c1-6-16-10-12(2)9-13(3)20(16)21-19(23)11-18(22(21)24)14(4)17-7-8-25-15(17)5/h1,7-10,14,18,21H,11H2,2-5H3
AAPWITDYLWPLGF-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C=C(C)C=C1C)C#C)C1=C(C)OC=C1
C22H22O3
CC(C1CC(=O)C(C1=O)C1=C(C=C(C)C=C1C)C#C)C1=C(C)OC=C1
null
2-(2-ethynyl-4,6-dimethylphenyl)-4-[1-(2-methylfuran-3-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C20H17ClN6O3/c1-12(26-19(28)16-4-3-5-23-18(16)21)6-17-13(8-22)7-15(10-24-17)27-11-14(9-25-27)20(29)30-2/h3-5,7,9-12H,6H2,1-2H3,(H,26,28)
AAPZNWJROMTATI-UHFFFAOYSA-N
COC(=O)C1=CN(N=C1)C1=CN=C(CC(C)NC(=O)C2=C(Cl)N=CC=C2)C(=C1)C#N
C20H17ClN6O3
null
null
methyl 1-(6-{2-[(2-chloropyridin-3-yl)formamido]propyl}-5-cyanopyridin-3-yl)-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C68H51NS/c1-4-18-47(19-5-1)67(48-20-6-2-7-21-48)55-27-12-10-25-52(55)64-56(67)28-16-31-59(64)69(50-33-34-62-54(39-50)51-24-11-13-32-61(51)70-62)60-38-46-17-14-29-57-63(46)65-53(60)26-15-30-58(65)68(57,49-22-8-3-9-23-49)66-40-43-35-44(41-66)37-45(36-43)42-66/h1-34,38-39,43-45H,35-37,40-42H2
AAQBWWCCYWGCOM-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)(C3)C1(C2=CC=CC3=CC(N(C4=CC=C5SC6=CC=CC=C6C5=C4)C4=C5C6=CC=CC=C6C(C5=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)=C4C=CC=C1C4=C23)C1=CC=CC=C1
C68H51NS
C1C2CC3CC1CC(C2)(C3)C1(C2=CC=CC3=CC(N(C4=CC=C5SC6=CC=CC=C6C5=C4)C4=C5C6=CC=CC=C6C(C5=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)=C4C=CC=C1C4=C23)C1=CC=CC=C1
null
N-[15-(adamantan-1-yl)-15-phenyltetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl]-N-(9,9-diphenyl-9H-fluoren-4-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C22H18BrF2N5OS/c1-12-9-14(21-13(2)17(24)7-8-26-21)18(25)10-20(12)32-11-15-16(23)5-4-6-19(15)30-22(31)29(3)27-28-30/h4-10H,11H2,1-3H3
AAQGEODZFOSJKS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C)C=C(C(F)=C2)C2=C(C)C(F)=CC=N2)C(Br)=CC=C1
C22H18BrF2N5OS
null
null
1-[3-bromo-2-({[5-fluoro-4-(4-fluoro-3-methylpyridin-2-yl)-2-methylphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H40N8O10/c1-12(2)20(31-17(35)9-27-23(41)15-5-4-6-32(15)18(36)7-25)24(42)29-13(3)21(39)26-8-16(34)30-14(11-33)22(40)28-10-19(37)38/h12-15,20,33H,4-11,25H2,1-3H3,(H,26,39)(H,27,41)(H,28,40)(H,29,42)(H,30,34)(H,31,35)(H,37,38)/t13-,14-,15-,20-/m0/s1
AAQJLJFSHQBQNI-KZDUYQQSSA-N
CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(O)=O
C24H40N8O10
null
null
2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}acetamido)-3-methylbutanamido]propanamido]acetamido}-3-hydroxypropanamido]acetic acid
null
null
null
InChI=1S/C8H19F2N3S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6H2,1-2H3/t7-,8-/m0/s1
AAQJQBJQAHVVHI-YUMQZZPRSA-N
CNC[C@@](CS)(NC[C@@](CS)(NC)F)F
C8H19F2N3S2
CNCC(CS)(NCC(CS)(NC)F)F
(2R)-2-fluoro-2-[[(2R)-2-fluoro-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
(2R)-2-fluoro-3-{[(2R)-2-fluoro-1-(methylamino)-3-sulfanylpropan-2-yl]amino}-2-(methylamino)propane-1-thiol
null
null
null
InChI=1S/C15H15BrFNO3/c1-21-7-8-2-3-18-12(6-19)13(16)15(20)11-5-9(17)4-10(8)14(11)18/h4-5,8,19H,2-3,6-7H2,1H3
AAQLYEMVYXUGDX-UHFFFAOYSA-N
COCC1CCN2C(CO)=C(Br)C(=O)C3=CC(F)=CC1=C23
C15H15BrFNO3
COCC1CCN2C(CO)=C(Br)C(=O)C3=CC(F)=CC1=C23
null
3-bromo-7-fluoro-2-(hydroxymethyl)-10-(methoxymethyl)-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5,7,9(13)-tetraen-4-one
null
null
null
InChI=1S/C17H26N2O3/c1-5-7-13(4)16(20)19-14-8-6-9-15(10-14)22-17(21)18-11-12(2)3/h6,8-10,12-13H,5,7,11H2,1-4H3,(H,18,21)(H,19,20)
AAQNDHKOYPEMJZ-UHFFFAOYSA-N
CCCC(C)C(=O)NC1=CC(=CC=C1)OC(=O)NCC(C)C
C17H26N2O3
CCCC(C)C(=O)NC1=CC(=CC=C1)OC(=O)NCC(C)C
[3-(2-methylpentanoylamino)phenyl] N-(2-methylpropyl)carbamate
3-(2-methylpentanamido)phenyl N-(2-methylpropyl)carbamate
null
{"gb":1,"us":2}
null
InChI=1S/C18H17Cl2FN4O4/c1-26-12-8-23-17(24-9-12)28-15-3-2-14(21)13-10-27-18(11-22,16(13)15)29-25(6-4-19)7-5-20/h2-3,8-9H,4-7,10H2,1H3
AAQNFMUQJIAKAQ-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(COC3(ON(CCCl)CCCl)C#N)=C(F)C=C2)N=C1
C18H17Cl2FN4O4
null
null
1-{[bis(2-chloroethyl)amino]oxy}-4-fluoro-7-[(5-methoxypyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-carbonitrile
null
null
null
InChI=1S/C16H18N2O5/c1-4-23-16(20)13-7-8-18(17-13)10-14(19)12-6-5-11(21-2)9-15(12)22-3/h5-9H,4,10H2,1-3H3
AAQXEPSTBBJABJ-UHFFFAOYSA-N
CCOC(=O)C1=NN(CC(=O)C2=C(OC)C=C(OC)C=C2)C=C1
C16H18N2O5
null
null
ethyl 1-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C20H15F3N6OS/c1-12-7-26(11-24-12)14-5-6-16-25-17(18(31-2)28(16)9-14)29-10-15-4-3-13(20(21,22)23)8-27(15)19(29)30/h3-11H,1-2H3
AAQYQQJENONGMJ-UHFFFAOYSA-N
CSC1=C(N=C2C=CC(=CN12)N1C=NC(C)=C1)N1C=C2C=CC(=CN2C1=O)C(F)(F)F
C20H15F3N6OS
null
null
2-[6-(4-methyl-1H-imidazol-1-yl)-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethyl)-2H,3H-imidazo[1,5-a]pyridin-3-one
null
null
null
InChI=1S/C31H33ClN2O5/c1-21(2)29(34-31(36)39-26-13-10-22(3)11-14-26)30(35)33-17-16-24-12-15-27(28(20-24)37-4)38-18-6-8-23-7-5-9-25(32)19-23/h5,7,9-15,19-21,29H,16-18H2,1-4H3,(H,33,35)(H,34,36)
AARCHIVBCLYAII-UHFFFAOYSA-N
COC1=C(OCC#CC2=CC(Cl)=CC=C2)C=CC(CCNC(=O)C(NC(=O)OC2=CC=C(C)C=C2)C(C)C)=C1
C31H33ClN2O5
null
null
4-methylphenyl N-(1-{[2-(4-{[3-(3-chlorophenyl)prop-2-yn-1-yl]oxy}-3-methoxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamate
null
null
null
InChI=1S/C27H32FN3O/c1-19(2)25-14-23(25)10-8-20-9-11-24(26(28)12-20)27(13-22-15-29-18-30-16-22)31-32-17-21-6-4-3-5-7-21/h9,11-12,15-16,18-19,21,23,25H,3-7,13-14,17H2,1-2H3
AARCLMBHBBFECK-UHFFFAOYSA-N
CC(C)C1CC1C#CC1=CC(F)=C(C=C1)C(CC1=CN=CN=C1)=NOCC1CCCCC1
C27H32FN3O
null
null
(cyclohexylmethoxy)[1-(2-fluoro-4-{2-[2-(propan-2-yl)cyclopropyl]ethynyl}phenyl)-2-(pyrimidin-5-yl)ethylidene]amine
null
null
null
InChI=1S/C28H31Cl4NO5/c1-5-12-38-33-25(18-34-19-28(2,3)4)20-7-9-21(10-8-20)35-13-6-14-37-27-23(29)16-22(17-24(27)30)36-15-11-26(31)32/h1,7-11,16-17H,6,12-15,18-19H2,2-4H3/b33-25+
AARFJHVXXQSNIL-INKHBPHZSA-N
CC(C)(C)COC\C(=N/OCC#C)C1=CC=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
C28H31Cl4NO5
CC(C)(C)COCC(=NOCC#C)C1=CC=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1
null
(Z)-{1-[4-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)phenyl]-2-(2,2-dimethylpropoxy)ethylidene}(prop-2-yn-1-yloxy)amine
null
null
null
InChI=1S/C24H26N4O6/c29-15-19(22(30)26-32)28(14-18-8-4-11-25-13-18)23(31)24(9-5-10-24)20-12-21(34-27-20)33-16-17-6-2-1-3-7-17/h1-4,6-8,11-13,19,29,32H,5,9-10,14-16H2,(H,26,30)/t19-/m1/s1
AARFNQYBTFDVSF-LJQANCHMSA-N
OC[C@@H](N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=NOC(OCC2=CC=CC=C2)=C1)C(=O)NO
C24H26N4O6
OCC(N(CC1=CN=CC=C1)C(=O)C1(CCC1)C1=NOC(OCC2=CC=CC=C2)=C1)C(=O)NO
null
(2R)-2-(1-{1-[5-(benzyloxy)-1,2-oxazol-3-yl]cyclobutyl}-N-[(pyridin-3-yl)methyl]formamido)-N,3-dihydroxypropanamide
null
null
null
InChI=1S/C20H28O/c1-4-5-6-9-12-17(2)13-10-7-8-11-14-19-18(3)15-16-20(19)21/h7-8,12H,6,9-11,13-16H2,1-3H3/b8-7-,17-12-
AARIVXYJRGYSIL-RULDEOPISA-N
CC#CCC\C=C(\C)CC\C=C/CCC1=C(C)CCC1=O
C20H28O
CC#CCCC=C(C)CCC=CCCC1=C(C)CCC1=O
null
3-methyl-2-[(3Z,7Z)-7-methyltrideca-3,7-dien-11-yn-1-yl]cyclopent-2-en-1-one
null
null
null
InChI=1S/C25H15F6N5O/c1-36-13-17(22(35-36)25(29,30)31)14-10-11-20(33-21(14)12-32)16-7-3-5-9-19(16)34-23(37)15-6-2-4-8-18(15)24(26,27)28/h2-11,13H,1H3,(H,34,37)
AARKGDVUQBESKW-UHFFFAOYSA-N
CN1C=C(C(=N1)C(F)(F)F)C1=C(N=C(C=C1)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1)C#N
C25H15F6N5O
null
null
N-(2-{6-cyano-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-2-yl}phenyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H13F3N6OS/c1-28-15-14(22-12-6-10(9-2-3-9)4-5-24(12)15)26-16(27)25-8-11(17(18,19)20)21-7-13(25)23-26/h4-9H,2-3H2,1H3
AARNUFAGGARHAY-UHFFFAOYSA-N
CSC1=C(N=C2C=C(C=CN12)C1CC1)N1N=C2C=NC(=CN2C1=O)C(F)(F)F
C17H13F3N6OS
null
null
2-[7-cyclopropyl-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
null
null
null
InChI=1S/C22H38O10/c1-21(2)31-18-15(13-29-17-9-5-7-11-27-17)30-22(25-3,20(18)32-21)19(24)14(23)12-28-16-8-4-6-10-26-16/h14-20,23-24H,4-13H2,1-3H3
AARQRHLMNBMOSK-UHFFFAOYSA-N
COC1(OC(COC2CCCCO2)C2OC(C)(C)OC12)C(O)C(O)COC1CCCCO1
C22H38O10
COC1(OC(COC2CCCCO2)C2OC(C)(C)OC12)C(O)C(O)COC1CCCCO1
null
1-{4-methoxy-2,2-dimethyl-6-[(oxan-2-yloxy)methyl]-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl}-3-(oxan-2-yloxy)propane-1,2-diol
null
null
null
InChI=1S/C18H19BrN2O4S/c19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)12-21-17(18(22)20-23)2-1-11-26(21,24)25/h3-10,17,23H,1-2,11-12H2,(H,20,22)/t17-/m1/s1
AARYNLBCRHMFFM-QGZVFWFLSA-N
ONC(=O)[C@H]1CCC[S](=O)(=O)N1CC1=CC=C(C=C1)C1=CC=C(Br)C=C1
C18H19BrN2O4S
ONC(=O)C1CCCS(=O)(=O)N1CC1=CC=C(C=C1)C1=CC=C(Br)C=C1
null
(3R)-2-({4'-bromo-[1,1'-biphenyl]-4-yl}methyl)-N-hydroxy-1,1-dioxo-1λ⁶,2-thiazinane-3-carboxamide
null
null
null
InChI=1S/C21H14BrNO/c22-12-11-16-10-9-15-5-1-4-8-19(15)21(16)20-14-23(24)13-17-6-2-3-7-18(17)20/h1-14H/b12-11-
AARYSFLQTGAUTL-QXMHVHEDSA-N
Br\C=C/C1=C(C2=C[N](=O)=CC3=C2C=CC=C3)C2=C(C=CC=C2)C=C1
C21H14BrNO
C1=CC=C2C(=C1)C=CC(=C2C3=C[N+](=CC4=CC=CC=C43)[O-])C=CBr
4-[2-[(Z)-2-bromoethenyl]naphthalen-1-yl]-2-oxidoisoquinolin-2-ium
4-{2-[(Z)-2-bromoethenyl]naphthalen-1-yl}-2λ⁵-isoquinolin-2-one
{"alternativeparents":["CHEMONTID:0000023","CHEMONTID:0000037","CHEMONTID:0001764","CHEMONTID:0004144","CHEMONTID:0002864","CHEMONTID:0003904","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"class":"CHEMONTID:0002566","directp...
{"jp":1}
null
InChI=1S/C44H36N8.4ClH.Fe/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;;;;;/h5-28H,1-4H3;4*1H;/q+2;;;;;+3/p-4
AARZLRZGJBKCSJ-UHFFFAOYSA-J
[Cl-].[Cl-].[Cl-].[Cl-].C[N+]1=CC=C(C=C1)C1=C2C=CC3=[N]2[Fe+3]24[N-]5C1=CC=C5C(=C1C=CC(C(=C5C=CC([N-]25)=C3C2=CC=[N+](C)C=C2)C2=CC=[N+](C)C=C2)=[N]41)C1=CC=[N+](C)C=C1
C44H36Cl4FeN8
null
null
null
null
null
null
InChI=1S/C12H13FO2/c1-9(3-8-12(14)15-2)10-4-6-11(13)7-5-10/h3-9H,1-2H3/b8-3+
AASBYAHSCOEWQW-FPYGCLRLSA-N
COC(=O)\C=C\C(C)C1=CC=C(F)C=C1
C12H13FO2
null
null
methyl (2E)-4-(4-fluorophenyl)pent-2-enoate
null
null
null
InChI=1S/C43H56N4OS.2C32H16N8.2Eu/c1-5-8-13-18-32-36-22-24-38(44-36)33(19-14-9-6-2)40-26-28-42(46-40)35(21-16-11-12-17-30-49-31(4)48)43-29-27-41(47-43)34(20-15-10-7-3)39-25-23-37(32)45-39;2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29...
AASDGZXWSFKCAH-UHFFFAOYSA-N
C(CCCC1=C2[N]3=C(C(=C4C=CC5=C(C6=[N]7[Eu+4]338([N-]9C1=CC=C9C(CCCCC)=C7C=C6)([N]16=C7C9=CC=CC=C9C1=NC1=C9C(=C%10[N-]31[Eu+4]6136%11%12[N-]%13C%14=NC%15=[N]1C(=NC1=C%16C(=C(N=C%17[N]3=C(C3=CC=CC=C%173)N=C%13C3=CC=CC=C%143)[N-]61)C=CC=C%16)C1=CC=CC=C%151)C=CC=C9)([N]%111=C(C3=CC=CC=C3C1=N%10)N=C1[N-]8%12C(=N7)C3=CC=CC=C1...
C107H88Eu2N20OS
null
null
null
null
null
null
InChI=1S/C19H15F4N3O4S/c1-2-31(28,29)15-7-11(18(20)5-6-18)9-24-16(15)26-10-25-14-4-3-12(30-19(21,22)23)8-13(14)17(26)27/h3-4,7-10H,2,5-6H2,1H3
AASFZGDARYGDHY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C1(F)CC1)N1C=NC2=CC=C(OC(F)(F)F)C=C2C1=O
C19H15F4N3O4S
null
null
3-[3-(ethanesulfonyl)-5-(1-fluorocyclopropyl)pyridin-2-yl]-6-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C26H33N7/c1-16-20(14-27)9-8-10-21(16)17(2)29-25-22-13-23(28-18(3)24(22)19(4)30-31-25)33-12-11-32(7)26(5,6)15-33/h8-10,13,17H,11-12,15H2,1-7H3,(H,29,31)/t17-/m1/s1
AASJDNFCLOWBGD-QGZVFWFLSA-N
CC1=C(C=CC=C1[C@@H](C)NC2=NN=C(C3=C(N=C(C=C32)N4CCN(C(C4)(C)C)C)C)C)C#N
C26H33N7
CC1=C(C=CC=C1C(C)NC2=NN=C(C3=C(N=C(C=C32)N4CCN(C(C4)(C)C)C)C)C)C#N
3-[(1R)-1-[[4,5-dimethyl-7-(3,3,4-trimethylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
3-[(1R)-1-{[4,5-dimethyl-7-(3,3,4-trimethylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]-2-methylbenzonitrile
null
null
null
InChI=1S/C32H31ClF3N9O5/c1-17-26(46)24(38-16-37-17)29(48)43-11-9-42(10-12-43)25-22-3-2-4-23(28(47)39-21-6-5-19(15-20(21)33)32(34,35)36)44(22)31-40-27(41-45(31)30(25)49)18-7-13-50-14-8-18/h5-7,15-16,23,46H,2-4,8-14H2,1H3,(H,39,47)/t23-/m0/s1
AASKGTBQIYVIOZ-QHCPKHFHSA-N
CC1=C(O)C(=NC=N1)C(=O)N1CCN(CC1)C1=C2CCC[C@H](N2C2=NC(=NN2C1=O)C1=CCOCC1)C(=O)NC1=C(Cl)C=C(C=C1)C(F)(F)F
C32H31ClF3N9O5
CC1=C(O)C(=NC=N1)C(=O)N1CCN(CC1)C1=C2CCCC(N2C2=NC(=NN2C1=O)C1=CCOCC1)C(=O)NC1=C(Cl)C=C(C=C1)C(F)(F)F
null
(13S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-1,3,5,6-tetraazatricyclo[7.4.0.0²,⁶]trideca-2,4,8-triene-13-carboxamide
null
null
null
InChI=1S/C18H22N2S.C6H5NO2/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;8-6(9)5-2-1-3-7-4-5/h3-8,13,19H,9-12H2,1-2H3;1-4H,(H,8,9)
AASLHMSYNWRESU-UHFFFAOYSA-N
OC(=O)C1=CN=CC=C1.CC1=CC(C)=C(SC2=C(C=CC=C2)N2CCNCC2)C=C1
C24H27N3O2S
null
null
1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine; pyridine-3-carboxylic acid
null
null
null
InChI=1S/C17H14N2O2/c1-21-14-9-7-12(8-10-14)15-11-16(20)18-19-17(15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)
AASMWTRNGJBDTL-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=CC(=O)NN=C1C1=CC=CC=C1
C17H14N2O2
COC1=CC=C(C=C1)C2=CC(=O)NN=C2C3=CC=CC=C3
4-(4-methoxyphenyl)-3-phenyl-1H-pyridazin-6-one
5-(4-methoxyphenyl)-6-phenyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C23H18F2N6O2/c1-4-15-7-6-10-20(31-23(32)30(3)28-29-31)18(15)13-33-22-14(2)27-19(12-26-22)16-8-5-9-17(11-16)21(24)25/h1,5-12,21H,13H2,2-3H3
AASNRXPLDFRSHF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(N=C2C)C2=CC(=CC=C2)C(F)F)C(=CC=C1)C#C
C23H18F2N6O2
null
null
1-{2-[({5-[3-(difluoromethyl)phenyl]-3-methylpyrazin-2-yl}oxy)methyl]-3-ethynylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C77H119N19O26/c1-7-40(4)62(93-65(110)47(80)36-97)75(120)89-52(31-44-20-24-46(102)25-21-44)76(121)95-28-12-16-55(95)73(118)91-53(37-98)67(112)82-33-57(103)81-34-58(104)85-49(15-9-11-27-79)68(113)94-63(42(6)100)77(122)96-29-13-17-56(96)72(117)88-50(30-43-18-22-45(101)23-19-43)69(114)84-41(5)64(109)87-51(32-59(10...
AASOANLZIYGBIH-PEISOGNBSA-N
[H][C@](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=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)=O
C77H119N19O26
null
null
(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-6-amino-2-(2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]...
null
null
null
InChI=1S/C31H24ClN5O7/c1-43-29-16-21(6-10-25(38)9-5-20-3-2-4-24(15-20)37(41)42)7-12-28(29)44-19-23-18-35(34-33-23)13-14-36-27-11-8-22(32)17-26(27)30(39)31(36)40/h2-12,15-18H,13-14,19H2,1H3/b9-5+,10-6+
AASRXBBQGVCIIE-NXZHAISVSA-N
COC1=C(OCC2=CN(CCN3C(=O)C(=O)C4=CC(Cl)=CC=C34)N=N2)C=CC(\C=C\C(=O)\C=C\C2=CC(=CC=C2)[N](=O)=O)=C1
C31H24ClN5O7
COc1cc(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1OCc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1
5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(3-nitrophenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
5-chloro-1-{2-[4-({2-methoxy-4-[(1E,4E)-5-(3-nitrophenyl)-3-oxopenta-1,4-dien-1-yl]phenoxy}methyl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydro-1H-indole-2,3-dione
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0000138","CHEMONTID:0003670","CHEMONTID:0004113","CHEMONTID:0004612","CHEMONTID:0004742","CHEMONTID:0000037","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0001664","CHEMONTID:0001363","CHEMONTID:0004144","CHEMONTID:0000275","CHEMONTID:000389...
null
null
InChI=1S/C26H22ClF3N6O/c1-14(23-24(33-12-22(27)35-23)19-7-4-16(10-31)11-32-19)36(13-15-2-3-15)25(37)18-8-20(17-5-6-17)34-21(9-18)26(28,29)30/h4,7-9,11-12,14-15,17H,2-3,5-6,13H2,1H3
AASWRYWRMIRUJP-UHFFFAOYSA-N
CC(N(CC1CC1)C(=O)C1=CC(=NC(=C1)C1CC1)C(F)(F)F)C1=NC(Cl)=CN=C1C1=CC=C(C=N1)C#N
C26H22ClF3N6O
null
null
N-{1-[6-chloro-3-(5-cyanopyridin-2-yl)pyrazin-2-yl]ethyl}-2-cyclopropyl-N-(cyclopropylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
null
null
null
InChI=1S/C28H31N9O3S/c1-17-22(18(2)36(32-17)24-10-9-23-31-30-19(3)37(23)33-24)8-11-25(38)35-14-12-34(13-15-35)16-20-4-6-21(7-5-20)26-27(39)29-28(40)41-26/h4-7,9-10,26H,8,11-16H2,1-3H3,(H,29,39,40)
AATBURYKJFSFNR-UHFFFAOYSA-N
CC1=NN=C2C=CC(=NN12)N1N=C(C)C(CCC(=O)N2CCN(CC3=CC=C(C=C3)C3SC(=O)NC3=O)CC2)=C1C
C28H31N9O3S
CC1=C(C(=NN1C2=NN3C(=NN=C3C=C2)C)C)CCC(=O)N4CCN(CC4)CC5=CC=C(C=C5)C6C(=O)NC(=O)S6
5-[4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]phenyl]-1,3-thiazolidine-2,4-dione
5-[4-({4-[3-(3,5-dimethyl-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)propanoyl]piperazin-1-yl}methyl)phenyl]-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C21H21N3O4/c1-27-18-10-7-14-11-16(4-3-15(14)12-18)19(21(25)28-2)23-17-8-5-13(6-9-17)20(22)24-26/h3-12,19,23,26H,1-2H3,(H2,22,24)
AATFFVLSVWZAFN-UHFFFAOYSA-N
COC1=CC2=C(C=C1)C=C(C=C2)C(C(=O)OC)NC3=CC=C(C=C3)/C(=N/O)/N
C21H21N3O4
COC1=CC2=C(C=C1)C=C(C=C2)C(C(=O)OC)NC3=CC=C(C=C3)C(=NO)N
methyl 2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-(6-methoxynaphthalen-2-yl)acetate
methyl 2-{[4-(N-hydroxycarbamimidoyl)phenyl]amino}-2-(6-methoxynaphthalen-2-yl)acetate
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0003924","CHEMONTID:0000138","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0002760","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","...
{"ep":1,"us":5,"wo":1}
null
InChI=1S/C29H38O13/c1-12-13-9-14-28-11-40-29(25(37)39-3,23(35)18(33)20(28)26(13,2)22(34)17(32)16(12)31)21(28)19(24(36)41-14)42-15(30)10-27(38)7-5-4-6-8-27/h13-14,18-23,31,33-35,38H,4-11H2,1-3H3/t13-,14+,18+,19?,20+,21+,22+,23-,26-,28+,29-/m0/s1
AATHIEZJWMDOPL-OFGMYHCOSA-N
CC1=C(C(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4C(C(=O)O3)OC(=O)CC6(CCCCC6)O)(OC5)C(=O)OC)O)O)C)O)O
C29H38O13
CC1=C(C(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC6(CCCCC6)O)(OC5)C(=O)OC)O)O)C)O)O
methyl (1R,2S,6R,8R,12S,13S,14R,15R,16S,17S)-10,12,15,16-tetrahydroxy-3-[2-(1-hydroxycyclohexyl)acetyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
methyl (1R,2S,6R,8R,12S,13S,14R,15R,16S,17S)-10,12,15,16-tetrahydroxy-3-{[2-(1-hydroxycyclohexyl)acetyl]oxy}-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-ene-17-carboxylate
null
null
null
InChI=1S/C35H54N2O8/c1-24-17-14-19-30(38)44-31(26(3)16-10-13-22-35(45-34(37)40)20-11-7-12-21-35)25(2)15-8-9-18-29(43-33(36)39)28(5)32(27(24)4)42-23-41-6/h8-10,13,15-18,25,27-29,31-32H,7,11-12,14,19-23H2,1-6H3,(H2,36,39)(H2,37,40)/b13-10+,15-8-,18-9-,24-17+,26-16+/t25-,27+,28+,29-,31-,32-/m0/s1
AATINNOVVQLTMF-YOQUADJXSA-N
COCO[C@@H]1[C@H](C)[C@@H](OC(N)=O)\C=C/C=C\[C@H](C)[C@H](OC(=O)CC\C=C(C)\[C@H]1C)C(\C)=C\C=C\CC1(CCCCC1)OC(N)=O
C35H54N2O8
null
null
1-[(2E,4E)-5-[(2S,3S,4Z,6Z,8S,9S,10S,11R,12E)-8-(carbamoyloxy)-10-(methoxymethoxy)-3,9,11,12-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12-trien-2-yl]hexa-2,4-dien-1-yl]cyclohexyl carbamate
null
null
null
InChI=1S/C18H16N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h3-8,16,21H,20H2,1-2H3
AATLQMHBVXTYIC-UHFFFAOYSA-N
COC1=C(OC)C=C(C=C1)C1C(C#N)=C(N)OC2=CC=CC(O)=C12
C18H16N2O4
null
null
2-amino-4-(3,4-dimethoxyphenyl)-5-hydroxy-4H-chromene-3-carbonitrile
null
null
null
InChI=1S/C28H30ClF3N4O6/c29-18-1-8-24-17(13-18)14-25(42-24)27(38)35-11-9-34(10-12-35)26(37)16-41-21-5-2-19(3-6-21)33-20-4-7-23(36(39)40)22(15-20)28(30,31)32/h1,4,7-8,13,15,19,21,25,33H,2-3,5-6,9-12,14,16H2/t19-,21-,25?
AATNRQVEQMBUDE-RKTRBERCSA-N
FC(F)(F)C1=C(C=CC(N[C@H]2CC[C@@H](CC2)OCC(=O)N2CCN(CC2)C(=O)C2CC3=CC(Cl)=CC=C3O2)=C1)[N](=O)=O
C28H30ClF3N4O6
FC(F)(F)C1=C(C=CC(NC2CCC(CC2)OCC(=O)N2CCN(CC2)C(=O)C2CC3=CC(Cl)=CC=C3O2)=C1)N(=O)=O
null
1-[4-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-{[(1r,4r)-4-{[4-nitro-3-(trifluoromethyl)phenyl]amino}cyclohexyl]oxy}ethan-1-one
null
{"wo":1,"us":2}
null
InChI=1S/C19H15ClF7NO3/c1-10-8-28-9-14(30-6-5-29-2)15(10)17(22)16(21)12-4-3-11(7-13(12)20)31-19(26,27)18(23,24)25/h3-4,7-9H,5-6H2,1-2H3
AATOUOQASVFSPG-UHFFFAOYSA-N
COCCOC1=CN=CC(C)=C1C(F)=C(F)C1=C(Cl)C=C(OC(F)(F)C(F)(F)F)C=C1
C19H15ClF7NO3
null
null
4-{2-[2-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2-difluoroethenyl}-3-(2-methoxyethoxy)-5-methylpyridine
null
null
null
InChI=1S/C23H22N6O/c24-23-22-19(18-8-7-17(13-21(18)26-23)20-9-10-25-27-20)14-29(28-22)11-4-12-30-15-16-5-2-1-3-6-16/h1-3,5-10,13-14H,4,11-12,15H2,(H2,24,26)(H,25,27)
AATPWZDTNRRYGO-UHFFFAOYSA-N
C1=CC=C(C=C1)COCCCN2C=C3C4=C(C=C(C=C4)C5=CC=NN5)N=C(C3=N2)N
C23H22N6O
C1=CC=C(C=C1)COCCCN2C=C3C4=C(C=C(C=C4)C5=CC=NN5)N=C(C3=N2)N
2-(3-phenylmethoxypropyl)-7-(1H-pyrazol-5-yl)pyrazolo[3,4-c]quinolin-4-amine
2-[3-(benzyloxy)propyl]-7-(1H-pyrazol-3-yl)-2H-pyrazolo[3,4-c]quinolin-4-amine
null
null
null
InChI=1S/C20H17BrClFN6O2S/c1-27-19(14(22)9-24-27)11-7-17(31-3)18(8-15(11)23)32-10-12-13(21)5-4-6-16(12)29-20(30)28(2)25-26-29/h4-9H,10H2,1-3H3
AATQAGOXFOHVFM-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C(F)C(=C1)C1=C(Cl)C=NN1C
C20H17BrClFN6O2S
null
null
1-[3-bromo-2-({[4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-5-fluoro-2-methoxyphenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H31ClN2O3S/c1-16(2)17-11-13-20(14-12-17)27(22(28)26(6)7)21(18-9-8-10-19(25)15-18)30-23(29)31-24(3,4)5/h8-16,21H,1-7H3
AATSXLOSZUIKQQ-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)N(C(OC(=O)SC(C)(C)C)C1=CC(Cl)=CC=C1)C(=O)N(C)C
C24H31ClN2O3S
null
null
(tert-butylsulfanyl)[(3-chlorophenyl)[(dimethylcarbamoyl)[4-(propan-2-yl)phenyl]amino]methoxy]methanone
null
null
null
InChI=1S/C35H56N4O8/c1-12-18-45-29(40)21-38(10)33(43)30(25(6)46-22-26-16-14-13-15-17-26)37-31(41)28(20-24(4)5)39(11)32(42)27(19-23(2)3)36-34(44)47-35(7,8)9/h12-17,23-25,27-28,30H,1,18-22H2,2-11H3,(H,36,44)(H,37,41)/t25-,27+,28+,30+/m1/s1
AATYCKIBNLYDKL-DSSYMDFGSA-N
C[C@H]([C@@H](C(=O)N(C)CC(=O)OCC=C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1
C35H56N4O8
CC(C)CC(C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)OCC1=CC=CC=C1)C(=O)N(C)CC(=O)OCC=C)NC(=O)OC(C)(C)C
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
prop-2-en-1-yl 2-[(2S,3R)-3-(benzyloxy)-2-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-N,4-dimethylpentanamido]-4-methylpentanamido]-N-methylbutanamido]acetate
null
null
null
InChI=1S/C13H8F6N2O2/c14-12(15,16)4-11(22)21-9-2-7(10-5-20-6-23-10)1-8(3-9)13(17,18)19/h1-3,5-6H,4H2,(H,21,22)
AAUBXXOWTOOJAE-UHFFFAOYSA-N
FC(F)(F)CC(=O)NC1=CC(=CC(=C1)C(F)(F)F)C1=CN=CO1
C13H8F6N2O2
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CC(F)(F)F)C2=CN=CO2
3,3,3-trifluoro-N-[3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]propanamide
3,3,3-trifluoro-N-[3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]propanamide
null
{"us":1}
null
InChI=1S/C19H25NOSi/c1-8-14-20(17-11-9-16(2)10-12-17)18(21)13-15-22(6,7)19(3,4)5/h1,9-12H,14H2,2-7H3
AAUFISLEROXIDN-UHFFFAOYSA-N
CC1=CC=C(C=C1)N(CC#C)C(=O)C#C[Si](C)(C)C(C)(C)C
C19H25NOSi
null
null
3-(tert-butyldimethylsilyl)-N-(4-methylphenyl)-N-(prop-2-yn-1-yl)prop-2-ynamide
null
null
null
InChI=1S/C20H18IN7O3S/c1-4-32(30,31)18-16(24-19-23-15(21)7-8-27(18)19)28-17(29)13-9-12(10-20(2,3)11-22)5-6-14(13)25-26-28/h5-9H,4,10H2,1-3H3
AAUIOZMSZONBNA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C=CN12)N1N=NC2=CC=C(CC(C)(C)C#N)C=C2C1=O
C20H18IN7O3S
CCS(=O)(=O)C1=C(N=C2N=C(I)C=CN12)N1N=NC2=CC=C(CC(C)(C)C#N)C=C2C1=O
null
3-{3-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-4-oxo-3,4-dihydro-1,2,3-benzotriazin-6-yl}-2,2-dimethylpropanenitrile
null
null
null
InChI=1S/C22H22F3N5O3S/c1-2-34(32,33)20-18(27-21-26-11-14(12-29(20)21)13-6-4-3-5-7-13)30-19(31)16-10-15(22(23,24)25)8-9-17(16)28-30/h8-13,28H,2-7H2,1H3
AAUNOIFDCUMLIY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1CCCCC1)N1NC2=CC=C(C=C2C1=O)C(F)(F)F
C22H22F3N5O3S
null
null
2-[6-cyclohexyl-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-5-(trifluoromethyl)-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C19H20N8O3/c1-12-4-6-15(8-13(12)10-26-19(29)25(2)23-24-26)27-20-9-17(22-27)16-7-5-14(11-30-3)21-18(16)28/h4-9H,10-11H2,1-3H3,(H,21,28)
AAUNPAQTYLFTJF-UHFFFAOYSA-N
COCC1=CC=C(C2=NN(N=C2)C2=CC(CN3N=NN(C)C3=O)=C(C)C=C2)C(=O)N1
C19H20N8O3
null
null
6-(methoxymethyl)-3-(2-{4-methyl-3-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)methyl]phenyl}-2H-1,2,3-triazol-4-yl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C24H22N2O3/c1-17-8-12-20(13-9-17)26-22(19-10-14-21(29-2)15-11-19)23(27)25(24(26)28)16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3
AAUQLVWLIXXVNG-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1N(C(=O)N(CC2=CC=CC=C2)C1=O)C1=CC=C(C)C=C1
C24H22N2O3
null
null
3-benzyl-5-(4-methoxyphenyl)-1-(4-methylphenyl)imidazolidine-2,4-dione
null
null
null
InChI=1S/C22H23NO/c1-16-12-13-18(14-17(16)2)15-22(24,19-8-4-3-5-9-19)20-10-6-7-11-21(20)23/h3-14,24H,15,23H2,1-2H3
AAURSJROWLQMCI-UHFFFAOYSA-N
CC1=C(C=C(C=C1)CC(C2=CC=CC=C2)(C3=CC=CC=C3N)O)C
C22H23NO
CC1=C(C=C(C=C1)CC(C2=CC=CC=C2)(C3=CC=CC=C3N)O)C
1-(2-aminophenyl)-2-(3,4-dimethylphenyl)-1-phenylethanol
1-(2-aminophenyl)-2-(3,4-dimethylphenyl)-1-phenylethan-1-ol
null
{"cn":3}
null
InChI=1S/C26H19ClN6O2/c27-21-9-8-20(16-22(21)28)33-26(30-25(31-33)18-10-12-29-13-11-18)23(34)15-17-4-6-19(7-5-17)32-14-2-1-3-24(32)35/h1-14,16H,15,28H2
AAUSABPLYSKNGQ-UHFFFAOYSA-N
NC1=C(Cl)C=CC(=C1)N1N=C(N=C1C(=O)CC1=CC=C(C=C1)N1C=CC=CC1=O)C1=CC=NC=C1
C26H19ClN6O2
null
null
1-(4-{2-[1-(3-amino-4-chlorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C19H18BrF2N5O/c1-11-14(10-25(2)24-11)19(28)26(13-3-4-13)9-12-7-15(21)18(16(22)8-12)27-17(20)5-6-23-27/h5-8,10,13H,3-4,9H2,1-2H3
AAUSHEAEFXSASH-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(F)=C(N3N=CC=C3Br)C(F)=C2)C2CC2)C(C)=N1
C19H18BrF2N5O
null
null
N-{[4-(5-bromo-1H-pyrazol-1-yl)-3,5-difluorophenyl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H19N2.HI/c1-18(2)15-8-4-5-9-16(15)20(3)17(18)11-10-14-7-6-12-19-13-14;/h4-13H,1-3H3;1H/q+1;/p-1
AAUUHIBSIXQIAS-UHFFFAOYSA-M
[I-].C[N+]1=C(\C=C\C2=CN=CC=C2)C(C)(C)C2=CC=CC=C12
C18H19IN2
CC1(C2=CC=CC=C2[N+](=C1C=CC3=CN=CC=C3)C)C.[I-]
1,3,3-trimethyl-2-[(E)-2-pyridin-3-ylethenyl]indol-1-ium;iodide
1,3,3-trimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-3H-indol-1-ium iodide
null
null
null
InChI=1S/C21H27N3O6SSi/c1-15-5-8-17(9-6-15)31(25,26)29-14-18(23-24-22)21(30-32(2,3)4)16-7-10-19-20(13-16)28-12-11-27-19/h5-10,13,18,21H,11-12,14H2,1-4H3/t18-,21-/m1/s1
AAUZMLOZUQZWFB-WIYYLYMNSA-N
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]([C@@H](C2=CC3=C(C=C2)OCCO3)O[Si](C)(C)C)N=[N+]=[N-]
C21H27N3O6SSi
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C2=CC3=C(C=C2)OCCO3)O[Si](C)(C)C)N=[N+]=[N-]
[(2R,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-trimethylsilyloxypropyl] 4-methylbenzenesulfonate
[(1R,2R)-2-azido-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylbenzenesulfonyl)oxy]propoxy]trimethylsilane
null
null
null
InChI=1S/C22H16Cl2N4O2S/c1-4-14-6-5-7-19(28-22(29)27(3)25-26-28)16(14)12-30-20-11-17(23)15(10-18(20)24)21-9-8-13(2)31-21/h1,5-11H,12H2,2-3H3
AAVBYRNEBCRCKZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=CC=C(C)S3)C(Cl)=C2)C(=CC=C1)C#C
C22H16Cl2N4O2S
null
null
1-(2-{[2,5-dichloro-4-(5-methylthiophen-2-yl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18FNO3S/c1-5-11-8-23-9-14(11)12-6-13(10(2)15(18)7-12)16(19-22-4)17(20)21-3/h6-9H,5H2,1-4H3
AAVGVEWSKJTURW-UHFFFAOYSA-N
CCC1=CSC=C1C1=CC(C(=NOC)C(=O)OC)=C(C)C(F)=C1
C17H18FNO3S
null
null
methyl 2-[5-(4-ethylthiophen-3-yl)-3-fluoro-2-methylphenyl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C17H17BrFN3O3/c1-11(2)23-6-7-24-15(8-20)16-13(19)4-3-5-14(16)25-17-21-9-12(18)10-22-17/h3-5,9-11,15H,6-7H2,1-2H3
AAVIROGMCMJXEU-UHFFFAOYSA-N
CC(C)OCCOC(C#N)C1=C(OC2=NC=C(Br)C=N2)C=CC=C1F
C17H17BrFN3O3
null
null
2-{2-[(5-bromopyrimidin-2-yl)oxy]-6-fluorophenyl}-2-[2-(propan-2-yloxy)ethoxy]acetonitrile
null
null
null
InChI=1S/C23H29FN4O3/c24-18-7-5-16(6-8-18)13-17-3-2-11-28(14-17)22(29)21-20(4-1-10-25-21)27-23(30)26-19-9-12-31-15-19/h5-9,12,15,17,20-21,25H,1-4,10-11,13-14H2,(H2,26,27,30)
AAVKHPGMZWLQPN-UHFFFAOYSA-N
FC1=CC=C(CC2CCCN(C2)C(=O)C2NCCCC2NC(=O)NC2=COC=C2)C=C1
C23H29FN4O3
null
null
1-(2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-3-yl)-3-(furan-3-yl)urea
null
null
null
InChI=1S/C26H31N7O/c1-17(2)33-23-7-5-4-6-21(23)28-25(33)22-16-24(31-30-22)29-26(34)18-8-10-19(11-9-18)27-20-12-14-32(3)15-13-20/h4-11,16-17,20,27H,12-15H2,1-3H3,(H2,29,30,31,34)
AAVKJJVQWBOZMF-UHFFFAOYSA-N
CC(C)N1C2=CC=CC=C2N=C1C3=CC(=NN3)NC(=O)C4=CC=C(C=C4)NC5CCN(CC5)C
C26H31N7O
CC(C)N1C2=CC=CC=C2N=C1C3=CC(=NN3)NC(=O)C4=CC=C(C=C4)NC5CCN(CC5)C
4-[(1-methylpiperidin-4-yl)amino]-N-[5-(1-propan-2-ylbenzimidazol-2-yl)-1H-pyrazol-3-yl]benzamide
4-[(1-methylpiperidin-4-yl)amino]-N-{5-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-3-yl}benzamide
null
null
null
InChI=1S/C29H41N5O7/c1-16(2)13-19-27(39)33-24(17(3)4)29(41)34-12-8-11-22(34)28(40)32-21(15-23(35)36)26(38)31-20(25(37)30-19)14-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-22,24H,8,11-15H2,1-4H3,(H,30,37)(H,31,38)(H,32,40)(H,33,39)(H,35,36)/t19-,20+,21+,22-,24+/m1/s1
AAVLBEXSUULMBS-WGNYYXNJSA-N
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC(=O)O)C(C)C
C29H41N5O7
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC(=O)O)C(C)C
2-[(3S,6R,9S,12S,15R)-9-benzyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-12-yl]acetic acid
null
{"alternativeParents":["CHEMONTID:0001995","CHEMONTID:0000064","CHEMONTID:0000060","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000218","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C23H23ClN4O5S2/c1-26(14-21(30)31)23(25)16-4-2-15(3-5-16)12-27-8-9-28(13-20(27)29)35(32,33)22-10-17-6-7-18(24)11-19(17)34-22/h2-7,10-11,25H,8-9,12-14H2,1H3,(H,30,31)
AAVLDRXFOVEMIN-UHFFFAOYSA-N
CN(CC(O)=O)C(=N)C1=CC=C(CN2CCN(CC2=O)[S](=O)(=O)C2=CC3=CC=C(Cl)C=C3S2)C=C1
C23H23ClN4O5S2
null
null
2-{1-[4-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)phenyl]-N-methylmethanimidamido}acetic acid
null
null
null
InChI=1S/C13H19F3N6O/c1-17-6-9-5-10(20-19-9)22-4-2-3-8(7-22)11-18-12(23-21-11)13(14,15)16/h8,10,17,20H,2-7H2,1H3
AAVODJMJGMYTEU-UHFFFAOYSA-N
CNCC1=NNC(C1)N1CCCC(C1)C1=NOC(=N1)C(F)(F)F
C13H19F3N6O
null
null
methyl[(5-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl}-4,5-dihydro-1H-pyrazol-3-yl)methyl]amine
null
null
null
InChI=1S/C24H33ClO4/c1-6-24(7-2)12-28-23(29-13-24)15(4)17-10-19(26)22(20(27)11-17)21-14(3)8-9-18(25)16(21)5/h8-9,15,17,23,26H,6-7,10-13H2,1-5H3
AAVOHOSULFCYJC-UHFFFAOYSA-N
CCC1(CC)COC(OC1)C(C)C1CC(O)=C(C(=O)C1)C1=C(C)C(Cl)=CC=C1C
C24H33ClO4
null
null
2-(3-chloro-2,6-dimethylphenyl)-5-[1-(5,5-diethyl-1,3-dioxan-2-yl)ethyl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C13H16ClN3O2S/c1-7-6-8(2)12(14)17(18)11(7)10-9(3)13(20(5)19)16(4)15-10/h6H,1-5H3
AAVQYDFAULMSFX-UHFFFAOYSA-N
CN1N=C(C(C)=C1[S](C)=O)C1=C(C)C=C(C)C(Cl)=[N]1=O
C13H16ClN3O2S
null
null
2-chloro-6-(5-methanesulfinyl-1,4-dimethyl-1H-pyrazol-3-yl)-3,5-dimethyl-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C16H10F6O2S2/c1-24-13(23)12(14(25-15(17,18)19)26-16(20,21)22)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
AAVZOJDRMZZMOK-UHFFFAOYSA-N
COC(=O)C(=C(SC(F)(F)F)SC(F)(F)F)C1=CC=CC2=C1C=CC=C2
C16H10F6O2S2
COC(=O)C(=C(SC(F)(F)F)SC(F)(F)F)C1=CC=CC2=C1C=CC=C2
null
methyl 2-(naphthalen-1-yl)-3,3-bis[(trifluoromethyl)sulfanyl]prop-2-enoate
null
null
null
InChI=1S/C19H15Cl2FN6O2S/c1-26-19(29)28(25-24-26)15-5-3-4-14(22)11(15)9-30-17-7-12(20)16(6-13(17)21)27-10-23-8-18(27)31-2/h3-8,10H,9H2,1-2H3
AAWFEXWPQCHQLR-UHFFFAOYSA-N
CSC1=CN=CN1C1=CC(Cl)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1Cl
C19H15Cl2FN6O2S
null
null
1-[2-({2,5-dichloro-4-[5-(methylsulfanyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H23FN4/c20-15-5-2-6-16-17(15)19(14-7-8-14,10-9-13-3-1-4-13)11-22-18(24-16)23-12-21/h2,5-6,13-14H,1,3-4,7-11H2,(H2,22,23,24)/t19-/m1/s1
AAWKHJUILKGHAS-LJQANCHMSA-N
FC1=C2C(NC(NC#N)=NC[C@]2(CCC2CCC2)C2CC2)=CC=C1
C19H23FN4
FC1=C2C(NC(NC#N)=NCC2(CCC2CCC2)C2CC2)=CC=C1
null
{[(5R)-5-(2-cyclobutylethyl)-5-cyclopropyl-6-fluoro-4,5-dihydro-1H-1,3-benzodiazepin-2-yl]amino}formonitrile
null
null
null
InChI=1S/C19H20N2O2/c1-4-13-19(2,3)17(15-10-6-5-7-11-15)21-23-18(22)16-12-8-9-14-20-16/h4-12,14H,1,13H2,2-3H3/b21-17+
AAWOKCHWQLTKBW-HEHNFIMWSA-N
CC(C)(CC=C)C(=N\OC(=O)C1=CC=CC=N1)\C1=CC=CC=C1
C19H20N2O2
null
null
(Z)-(2,2-dimethyl-1-phenylpent-4-en-1-ylidene)amino pyridine-2-carboxylate
null
null
null
InChI=1S/C19H18ClN7O4/c1-25-19(28)26(24-23-25)14-5-4-6-15(30-3)13(14)11-31-18-10-16(20)27(22-18)17-9-12(29-2)7-8-21-17/h4-10H,11H2,1-3H3
AAWQXHKVALJZIZ-UHFFFAOYSA-N
COC1=CC=NC(=C1)N1N=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl
C19H18ClN7O4
null
null
1-[2-({[5-chloro-1-(4-methoxypyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H39NO6S/c1-18-5-10-23(25(31)15-18)27(32)30(19-6-8-20(9-7-19)36-21-12-14-35-17-21)24-16-22(11-13-29(2,3)4)37-26(24)28(33)34/h5,16,19-21,23,25,31H,6-10,12,14-15,17H2,1-4H3,(H,33,34)/t19-,20-,21-,23+,25-/m0/s1
AAWVUCKMTGYZIT-PJPDQYTESA-N
CC1=CC[C@H]([C@@H](O)C1)C(=O)N([C@H]1CC[C@@H](CC1)O[C@H]1CCOC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O
C29H39NO6S
CC1=CCC(C(O)C1)C(=O)N(C1CCC(CC1)OC1CCOC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O
null
5-(3,3-dimethylbut-1-yn-1-yl)-3-{N-[(1r,4r)-4-[(3S)-oxolan-3-yloxy]cyclohexyl](1R,6S)-6-hydroxy-4-methylcyclohex-3-ene-1-amido}thiophene-2-carboxylic acid
null
null
null
InChI=1S/C24H30IN5O3/c1-6-9-21(26-33-17(4)7-2)18-12-13-23(16(3)14-18)32-15-19-20(25)10-8-11-22(19)30-24(31)29(5)27-28-30/h8,10-14,17H,6-7,9,15H2,1-5H3
AAWVWCRMLNIIGU-UHFFFAOYSA-N
CCCC(=NOC(C)CC)C1=CC(C)=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1
C24H30IN5O3
null
null
1-{2-[(4-{1-[(butan-2-yloxy)imino]butyl}-2-methylphenoxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null