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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/C16H15Cl2F3N4/c1-3-4-5-6-7-10-13(15(18)25-24-14(10)17)11-8-12(16(19,20)21)23-9(2)22-11/h4-5,8H,3,6-7H2,1-2H3
AUJVULXYTDTZDS-UHFFFAOYSA-N
CCC=CCCC1=C(Cl)N=NC(Cl)=C1C1=NC(C)=NC(=C1)C(F)(F)F
C16H15Cl2F3N4
null
null
3,6-dichloro-4-(hex-3-en-1-yl)-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridazine
null
null
null
InChI=1S/C21H28INO4/c1-19(2,3)26-17(24)21(23-18(25)27-20(4,5)6)12-11-15(13-21)14-7-9-16(22)10-8-14/h7-12,15H,13H2,1-6H3,(H,23,25)/t15-,21-/m0/s1
AUJWXLPDCAGKKS-BSTMIJKCSA-N
CC(C)(C)OC(=O)N[C@@]1(C[C@H](C=C1)C1=CC=C(I)C=C1)C(=O)OC(C)(C)C
C21H28INO4
null
null
tert-butyl (1R,4R)-1-{[(tert-butoxy)carbonyl]amino}-4-(4-iodophenyl)cyclopent-2-ene-1-carboxylate
null
null
null
InChI=1S/C22H19BrCl2F2N6O3S/c1-4-35-20-19(36-21(26)27)18(28-31(20)2)11-8-13(23)17(9-15(11)25)37-10-12-14(24)6-5-7-16(12)33-22(34)32(3)29-30-33/h5-9,21H,4,10H2,1-3H3
AUJYVWWZLHXSRL-UHFFFAOYSA-N
CCOC1=C(OC(F)F)C(=NN1C)C1=C(Cl)C=C(SCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C(Br)=C1
C22H19BrCl2F2N6O3S
null
null
1-{2-[({2-bromo-5-chloro-4-[4-(difluoromethoxy)-5-ethoxy-1-methyl-1H-pyrazol-3-yl]phenyl}sulfanyl)methyl]-3-chlorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20FIN6O2/c1-5-15-7-6-8-18(30-22(31)28(4)26-27-30)16(15)12-32-20-10-17(23)19(9-13(20)2)29-11-14(3)25-21(29)24/h5-11H,1,12H2,2-4H3
AUKAZHHOJCSSRY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3C=C(C)N=C3I)C(F)=C2)C(C=C)=CC=C1
C22H20FIN6O2
null
null
1-(3-ethenyl-2-{[5-fluoro-4-(2-iodo-4-methyl-1H-imidazol-1-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C29H27NO3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30-33)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18,33H,17H2,1-3H3,(H,31,32)
AUKGBKLQWDXBEP-UHFFFAOYSA-N
CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=NO)C=CC4=CC=C(C=C4)C(=O)O)(C)C
C29H27NO3
CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=NO)C=CC4=CC=C(C=C4)C(=O)O)(C)C
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyiminoprop-1-enyl]benzoic acid
4-{3-[8,8-dimethyl-5-(4-methylphenyl)-7,8-dihydronaphthalen-2-yl]-3-(hydroxyimino)prop-1-en-1-yl}benzoic acid
{"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0000037","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0003079","CHEMONTID:0001205","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":2,"us":1,"wo":2}
null
InChI=1S/C36H34N4O12S3/c1-49-27-7-3-5-25(33(27)45)35-39(31(43)19-53-35)37-29(41)17-51-21-9-13-23(14-10-21)55(47,48)24-15-11-22(12-16-24)52-18-30(42)38-40-32(44)20-54-36(40)26-6-4-8-28(50-2)34(26)46/h3-16,35-36,45-46H,17-20H2,1-2H3,(H,37,41)(H,38,42)
AUKGHNUAGOWQOD-UHFFFAOYSA-N
COC1=CC=CC(C2SCC(=O)N2NC(=O)COC2=CC=C(C=C2)[S](=O)(=O)C2=CC=C(OCC(=O)NN3C(SCC3=O)C3=C(O)C(OC)=CC=C3)C=C2)=C1O
C36H34N4O12S3
null
null
N-[2-(2-hydroxy-3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-{4-[4-({[2-(2-hydroxy-3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]carbamoyl}methoxy)benzenesulfonyl]phenoxy}acetamide
null
null
null
InChI=1S/C47H29NO/c1-2-12-32(13-3-1)42-28-41-44(29-48-42)49-43-20-10-19-40(47(41)43)46-38-17-8-6-15-36(38)45(37-16-7-9-18-39(37)46)33-24-21-31(22-25-33)35-26-23-30-11-4-5-14-34(30)27-35/h1-29H/i6D,7D,8D,9D,15D,16D,17D,18D
AUKGPFGAJZWECF-SEUGGBKUSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(C1=C3C(OC4=CN=C(C=C34)C3=CC=CC=C3)=CC=C1)=C1C([2H])=C([2H])C([2H])=C([2H])C1=C2C1=CC=C(C=C1)C1=CC2=C(C=CC=C2)C=C1
C47H29NO
null
null
13-{10-[4-(naphthalen-2-yl)phenyl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}-4-phenyl-8-oxa-5-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C21H28N4O3/c1-3-5-9-15-14-18(26)16-11-12-19(17(8-4-2)21(16)28-15)27-13-7-6-10-20-22-24-25-23-20/h11-12,14H,3-10,13H2,1-2H3,(H,22,23,24,25)
AUKGXFZYXWCEHC-UHFFFAOYSA-N
CCCCC1=CC(=O)C2=CC=C(OCCCCC3=NN=NN3)C(CCC)=C2O1
C21H28N4O3
null
null
2-butyl-8-propyl-7-[4-(1H-1,2,3,4-tetrazol-5-yl)butoxy]-4H-chromen-4-one
null
null
null
InChI=1S/C18H22O3/c1-4-5-13-6-8-14(9-7-13)18(19)15-10-16(20-2)12-17(11-15)21-3/h6-12,18-19H,4-5H2,1-3H3
AUKHICQVLHXORR-UHFFFAOYSA-N
CCCC1=CC=C(C=C1)C(O)C1=CC(OC)=CC(OC)=C1
C18H22O3
CCCC1=CC=C(C=C1)C(O)C1=CC(OC)=CC(OC)=C1
(3,5-dimethoxyphenyl)-(4-propylphenyl)methanol
(3,5-dimethoxyphenyl)(4-propylphenyl)methanol
null
null
null
InChI=1S/C21H15N3O2/c25-24(26)16-11-9-14(10-12-16)21-20-13-15-5-1-3-7-18(15)23(20)19-8-4-2-6-17(19)22-21/h1-13,21-22H
AUKKXBAZILOWRR-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C3N2C4=CC=CC=C4NC3C5=CC=C(C=C5)[N+](=O)[O-]
C21H15N3O2
C1=CC=C2C(=C1)C=C3N2C4=CC=CC=C4NC3C5=CC=C(C=C5)[N+](=O)[O-]
6-(4-nitrophenyl)-5,6-dihydroindolo[1,2-a]quinoxaline
6-(4-nitrophenyl)-5H,6H-indolo[1,2-a]quinoxaline
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0002497","CHEMONTID:0004612","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C25H31F4N5O4/c1-24(2,3)19(33-23(38)25(27,28)29)22(37)34-10-15-14-7-12(8-16(14)26)17(15)18(34)21(36)32-13(9-30)6-11-4-5-31-20(11)35/h8,11-15,17-19H,4-7,10H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t11-,12+,13-,14+,15+,17-,18-,19+/m0/s1
AUKLAMHTBIWPNH-BCIHMEDMSA-N
CC(C)(C)[C@@H](C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)C=C3F)NC(=O)C(F)(F)F
C25H31F4N5O4
CC(C)(C)C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C#N)C=C3F)NC(=O)C(F)(F)F
(1S,2S,3S,6S,7R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
(1S,2S,3S,6S,7R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-8-fluoro-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3-carboxamide
null
null
null
InChI=1S/C22H30O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14(23)8-9-21(13,3)22(17)18(26-22)11-20(15,16)2/h10,12,15-18H,4-9,11H2,1-3H3,(H,24,25)/t12-,15+,16-,17-,18-,20+,21-,22+/m0/s1
AUKPCOUSMLQQDQ-ONYNWJGTSA-N
[H][C@]12C[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@]13O2)[C@H](C)C(O)=O
C22H30O4
[H]C12CC3(C)C([H])(CCC3([H])C3([H])CCC4=CC(=O)CCC4(C)C13O2)C(C)C(O)=O
null
(2S)-2-[(1S,2S,10S,11S,14R,15S,17S)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.0¹,¹⁷.0²,⁷.0¹¹,¹⁵]octadec-6-en-14-yl]propanoic acid
null
null
null
InChI=1S/C20H17BrF2N2O2/c21-15-5-3-13(4-6-15)16(8-19(26)27-11-12-1-2-12)17(9-24)14-7-18(22)20(23)25-10-14/h3-7,10,12,16-17H,1-2,8,11H2/t16-,17-/m1/s1
AUKRDHXBZLIPTH-RXQGYGPJSA-N
FC1=CC(=CN=C1F)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(Br)C=C1
C20H17BrF2N2O2
null
null
cyclopropylmethyl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-(5,6-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C30H35ClN4O5S/c1-18(19-9-7-8-10-20(19)31)17-40-28-33-25-21(22(29(2,3)4)23(41-25)24-32-11-14-39-24)26(36)35(28)30(5,6)27(37)34-12-15-38-16-13-34/h7-11,14,18H,12-13,15-17H2,1-6H3
AUKSHSSEVUIXIC-UHFFFAOYSA-N
CC(COC1=NC2=C(C(=C(S2)C2=NC=CO2)C(C)(C)C)C(=O)N1C(C)(C)C(=O)N1CCOCC1)C1=C(Cl)C=CC=C1
C30H35ClN4O5S
null
null
5-tert-butyl-2-[2-(2-chlorophenyl)propoxy]-3-[2-methyl-1-(morpholin-4-yl)-1-oxopropan-2-yl]-6-(1,3-oxazol-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C15H15Cl2FN4O2/c1-8(20-23-3)11-7-22(19-14(11)9(2)21-24-4)15-12(16)5-10(18)6-13(15)17/h5-7H,1-4H3
AUKYOKBPCZDMAM-UHFFFAOYSA-N
CON=C(C)C1=CN(N=C1C(C)=NOC)C1=C(Cl)C=C(F)C=C1Cl
C15H15Cl2FN4O2
null
null
{1-[1-(2,6-dichloro-4-fluorophenyl)-4-[1-(methoxyimino)ethyl]-1H-pyrazol-3-yl]ethylidene}(methoxy)amine
null
null
null
InChI=1S/C12H13ClN2/c1-12(2,3)10-5-4-8-9(15-10)6-7-14-11(8)13/h4-7H,1-3H3
AUKZUPBMJHLTPP-UHFFFAOYSA-N
CC(C)(C)C1=NC2=C(C=C1)C(Cl)=NC=C2
C12H13ClN2
CC(C)(C)C1=NC2=C(C=C1)C(=NC=C2)Cl
2-tert-butyl-5-chloro-1,6-naphthyridine
2-tert-butyl-5-chloro-1,6-naphthyridine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004532","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Naphthyridine","2-halopyridine","Pyridine","Aryl halide","Aryl chloride","Heteroaromatic compound","Azacycle","Organ...
{"wo":2,"us":3}
null
InChI=1S/C21H23ClN4O3/c1-12-7-19(14-3-6-21-15(8-14)9-17(28)11-29-21)25-26(12)16-4-5-18(22)20(10-16)24-23-13(2)27/h3-6,8,10,12,17,24,28H,7,9,11H2,1-2H3,(H,23,27)
AUKZXHTWGBTVPW-UHFFFAOYSA-N
CC1CC(=NN1C1=CC(NNC(C)=O)=C(Cl)C=C1)C1=CC=C2OCC(O)CC2=C1
C21H23ClN4O3
null
null
N'-{2-chloro-5-[3-(3-hydroxy-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-4,5-dihydro-1H-pyrazol-1-yl]phenyl}acetohydrazide
null
null
null
InChI=1S/C20H21F3N2O2S/c1-3-24(4-2)10-9-19(27)25-15-7-6-14(26)12-18(15)28-17-8-5-13(11-16(17)25)20(21,22)23/h5-8,11-12,26H,3-4,9-10H2,1-2H3
AULCWLDNWBFOIY-UHFFFAOYSA-N
CCN(CC)CCC(=O)N1C2=CC=C(O)C=C2SC2=CC=C(C=C12)C(F)(F)F
C20H21F3N2O2S
CCN(CC)CCC(=O)N1C2=CC=C(O)C=C2SC2=CC=C(C=C12)C(F)(F)F
null
3-(diethylamino)-1-[7-hydroxy-2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one
null
null
null
InChI=1S/C10H8ClNO2S/c1-6-2-3-7(11)4-8(6)12-9(13)5-15-10(12)14/h2-4H,5H2,1H3
AULCXCMMFUCOTF-UHFFFAOYSA-N
CC1=C(C=C(Cl)C=C1)N1C(=O)CSC1=O
C10H8ClNO2S
null
null
3-(5-chloro-2-methylphenyl)-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C47H71N11O14/c1-24(2)16-31(51-39(63)30(48)19-28-20-49-23-50-28)40(64)53-33(17-25(3)4)45(69)58-15-7-9-37(58)46(70)57-14-6-8-36(57)43(67)54-34(21-59)42(66)56-38(26(5)61)44(68)52-32(18-27-10-12-29(62)13-11-27)41(65)55-35(22-60)47(71)72/h10-13,20,23-26,30-38,59-62H,6-9,14-19,21-22,48H2,1-5H3,(H,49,50)(H,51,63)(H,5...
AULDGLWVUXJJJE-HVLDFORMSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(O)=O
C47H71N11O14
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C17H11ClFN7O4/c18-8-5-20-6-22-13(8)17-26-25-16(30-17)9-3-10(27)12(14(28)23-9)15(29)24-11-2-1-7(19)4-21-11/h1-2,4-6,9,27H,3H2,(H,23,28)(H,21,24,29)
AULGLYLBTKNBQP-UHFFFAOYSA-N
OC1=C(C(=O)NC2=CC=C(F)C=N2)C(=O)NC(C1)C1=NN=C(O1)C1=NC=NC=C1Cl
C17H11ClFN7O4
OC1=C(C(=O)NC2=CC=C(F)C=N2)C(=O)NC(C1)C1=NN=C(O1)C1=NC=NC=C1Cl
null
6-[5-(5-chloropyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]-N-(5-fluoropyridin-2-yl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridine-3-carboxamide
null
null
null
InChI=1S/C17H14ClN5O/c18-13-9-22-16-12(3-4-20-16)15(13)10-6-14(21-8-10)17(24)23-5-1-2-11(23)7-19/h3-4,6,8-9,11,21H,1-2,5H2,(H,20,22)
AULHXBGRNFLHSS-UHFFFAOYSA-N
ClC1=CN=C2NC=CC2=C1C1=CNC(=C1)C(=O)N1CCCC1C#N
C17H14ClN5O
C1CC(N(C1)C(=O)C2=CC(=CN2)C3=C4C=CNC4=NC=C3Cl)C#N
1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-2-carbonitrile
1-(4-{5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004817","CHEMONTID:0002556","CHEMONTID:0003023","CHEMONTID:0001030","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002452","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:000...
{"us":2}
null
InChI=1S/C22H28F4N4O6S2/c1-5-37-18-15(22(24,25)26)8-7-14(17(18)23)19(31)30(11-10-27-38(33,34)6-2)21-29-28-16(36-21)9-12-35-20(32)13(3)4/h7-8,13,27H,5-6,9-12H2,1-4H3
AULJNMHPCANKQB-UHFFFAOYSA-N
CCSC1=C(C=CC(C(=O)N(CCN[S](=O)(=O)CC)C2=NN=C(CCOC(=O)C(C)C)O2)=C1F)C(F)(F)F
C22H28F4N4O6S2
null
null
2-{5-[N-(2-ethanesulfonamidoethyl)3-(ethylsulfanyl)-2-fluoro-4-(trifluoromethyl)benzamido]-1,3,4-oxadiazol-2-yl}ethyl 2-methylpropanoate
null
null
null
InChI=1S/C40H30N6O6S2/c1-25-16-37(47)52-34-18-30(50-23-28-19-45(43-41-28)21-31-12-14-35(53-31)39(48)26-8-4-2-5-9-26)17-33(38(25)34)51-24-29-20-46(44-42-29)22-32-13-15-36(54-32)40(49)27-10-6-3-7-11-27/h2-20H,21-24H2,1H3
AULKILHJUUBAOM-UHFFFAOYSA-N
CC1=CC(=O)OC2=C1C(=CC(=C2)OCC3=CN(N=N3)CC4=CC=C(S4)C(=O)C5=CC=CC=C5)OCC6=CN(N=N6)CC7=CC=C(S7)C(=O)C8=CC=CC=C8
C40H30N6O6S2
CC1=CC(=O)OC2=C1C(=CC(=C2)OCC3=CN(N=N3)CC4=CC=C(S4)C(=O)C5=CC=CC=C5)OCC6=CN(N=N6)CC7=CC=C(S7)C(=O)C8=CC=CC=C8
5,7-bis[[1-[(5-benzoylthiophen-2-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
5,7-bis({1-[(5-benzoylthiophen-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methoxy)-4-methyl-2H-chromen-2-one
null
null
null
InChI=1S/C16H14FN3O/c17-13-5-6-14-12(16(13)15-4-2-8-21-15)10-20(19-14)11-3-1-7-18-9-11/h1,3,5-7,9-10,15H,2,4,8H2
AULMPUHWSATGOA-UHFFFAOYSA-N
FC1=C(C2CCCO2)C2=CN(N=C2C=C1)C1=CN=CC=C1
C16H14FN3O
null
null
5-fluoro-4-(oxolan-2-yl)-2-(pyridin-3-yl)-2H-indazole
null
null
null
InChI=1S/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3/p+1
AULOGPOZBOCNSX-UHFFFAOYSA-O
CSC1=C[NH+]=CC=C1
C6H8NS
CSC1=C[NH+]=CC=C1
3-methylsulfanylpyridin-1-ium
hydrogen 3-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C124H178N32O31S/c1-62(2)47-76(125)104(168)139-79(27-19-44-134-123(130)131)106(170)141-82(39-42-102(166)167)108(172)148-89(52-68-29-33-72(157)34-30-68)113(177)142-81(37-40-96(126)159)107(171)145-85(48-63(3)4)110(174)140-80(38-41-101(164)165)105(169)138-61-100(163)156-103(66(9)10)121(185)155-95(58-99(129)162)120...
AULOLDXMXJDTGC-WBCXCWTNSA-N
CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(N)=O)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](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=...
C124H178N32O31S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-carboxybut...
null
null
null
InChI=1S/3C4H9N.4Cl.U/c3*1-2-4-5-3-1;;;;;/h3*5H,1-4H2;;;;;/q;;;4*-1;+4
AULQJXOTTPIOHQ-UHFFFAOYSA-N
[Cl-][U+4]([Cl-])([Cl-])([Cl-])([NH]1CCCC1)([NH]1CCCC1)[NH]1CCCC1
C12H27Cl4N3U
null
null
null
null
null
null
InChI=1S/C23H20FN7O/c1-2-18(28-21-17(11-25)20(26)29-23(27)30-21)16-10-15-9-8-14(24)12-31(15)22(32)19(16)13-6-4-3-5-7-13/h3-10,12,18H,2H2,1H3,(H5,26,27,28,29,30)/t18-/m0/s1
AULSUUXEERCRQW-SFHVURJKSA-N
CC[C@@H](C1=C(C(=O)N2C=C(C=CC2=C1)F)C3=CC=CC=C3)NC4=NC(=NC(=C4C#N)N)N
C23H20FN7O
CCC(C1=C(C(=O)N2C=C(C=CC2=C1)F)C3=CC=CC=C3)NC4=NC(=NC(=C4C#N)N)N
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
2,4-diamino-6-{[(1S)-1-(7-fluoro-4-oxo-3-phenyl-4H-quinolizin-2-yl)propyl]amino}pyrimidine-5-carbonitrile
null
{"wo":1}
null
InChI=1S/C18H14F3N7OS/c1-17(2,9-22)10-4-5-26-12(6-10)24-14(15(26)30-3)28-16(29)27-8-11(18(19,20)21)23-7-13(27)25-28/h4-8H,1-3H3
AULUIPRZLPTWKQ-UHFFFAOYSA-N
CSC1=C(N=C2C=C(C=CN12)C(C)(C)C#N)N1N=C2C=NC(=CN2C1=O)C(F)(F)F
C18H14F3N7OS
null
null
2-methyl-2-[3-(methylsulfanyl)-2-[3-oxo-6-(trifluoromethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]imidazo[1,2-a]pyridin-7-yl]propanenitrile
null
null
null
InChI=1S/C62H40N2/c1-4-18-41(19-5-1)52-40-62(53(42-20-6-2-7-21-42)39-55(52)54-38-45-22-10-11-25-47(45)48-26-12-13-27-49(48)54)64-59-31-17-15-29-51(59)57-37-44(33-35-61(57)64)43-32-34-60-56(36-43)50-28-14-16-30-58(50)63(60)46-23-8-3-9-24-46/h1-40H
AULVTCMRXMRLHT-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C(C=C(C(=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=CC=CC=C1
C62H40N2
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=C(C=C(C(=C1)C1=CC=CC=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=CC=CC=C1
null
9-[5-(phenanthren-9-yl)-4-phenyl-[1,1'-biphenyl]-2-yl]-9'-phenyl-9H,9'H-3,3'-bicarbazole
null
null
null
InChI=1S/C19H28O2/c1-4-5-6-10-15-19(3,16(2)20)18(21)14-13-17-11-8-7-9-12-17/h7-9,11-12,16,18,20-21H,4-6,13-14H2,1-3H3/t16-,18-,19+/m1/s1
AULXJVRZRITFEB-QRQLOZEOSA-N
CCCCC#C[C@@](C)([C@@H](C)O)[C@H](O)CCC1=CC=CC=C1
C19H28O2
CCCCC#CC(C)(C(C)O)C(O)CCC1=CC=CC=C1
null
(2R,3S,4R)-3-(hex-1-yn-1-yl)-3-methyl-6-phenylhexane-2,4-diol
null
null
null
InChI=1S/C18H20ClF2N7O2/c1-9-11(8-27(3)25-9)18(29)23-10(2)15(30-4)12-5-6-14(16(19)24-12)28-22-7-13(26-28)17(20)21/h5-8,10,15,17H,1-4H3,(H,23,29)
AULYEQAAVAMJNL-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C)C1=NC(Cl)=C(C=C1)N1N=CC(=N1)C(F)F
C18H20ClF2N7O2
null
null
N-(1-{6-chloro-5-[4-(difluoromethyl)-2H-1,2,3-triazol-2-yl]pyridin-2-yl}-1-methoxypropan-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C71H105N19O25S/c1-33(96)53(86-57(101)43(78-56(100)41-12-6-20-74-41)25-37-26-76-40-11-5-4-10-39(37)40)65(109)77-42(13-7-21-75-71(72)73)68(112)89-22-8-14-51(89)63(107)83-47(29-93)59(103)81-46(28-92)61(105)85-50(32-116)69(113)90-23-9-15-52(90)64(108)88-55(35(3)98)67(111)84-48(30-94)60(104)80-45(27-91)58(102)82-49...
AUMDANOSPSBGRQ-GCYQEABPSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C71H105N19O25S
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S,3R)-3-hydroxy-2-[(2S)-3-(1H-indol-3-yl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]butanamido]pentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxypropanamido]-3-sulfanylpropa...
null
null
null
InChI=1S/C12H22O2/c1-3-5-7-9-12(14)11(10-13)8-6-4-2/h7,9,11,13H,3-6,8,10H2,1-2H3
AUMGTTQMNQSQNC-UHFFFAOYSA-N
CCCCC(CO)C(=O)C=CCCC
C12H22O2
CCCCC(CO)C(=O)C=CCCC
7-(hydroxymethyl)undec-4-en-6-one
7-(hydroxymethyl)undec-4-en-6-one
{"alternativeParents":["CHEMONTID:0003673","CHEMONTID:0002913","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C23H19BrFN3O4/c1-31-20-10-7-14(11-21(20)32-2)22(29)27-19-9-8-16(24)12-17(19)23(30)28-26-13-15-5-3-4-6-18(15)25/h3-13H,1-2H3,(H,27,29)(H,28,30)
AUMJAZSHAFBWGC-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)NN=CC3=CC=CC=C3F)OC
C23H19BrFN3O4
COC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)NN=CC3=CC=CC=C3F)OC
N-[4-bromo-2-[[(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
N-(4-bromo-2-{N'-[(2-fluorophenyl)methylidene]hydrazinecarbonyl}phenyl)-3,4-dimethoxybenzamide
{"alternativeParents":["CHEMONTID:0003099","CHEMONTID:0004111","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001098","CHEMONTID:0001100","CHEMONTID:0001029","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0001515","CHEMONTID:000151...
{"ep":1,"us":3}
null
InChI=1S/C15H10ClFN4O2/c1-7-18-5-4-11(19-7)13-12(14(22)20-21-15(13)23)9-3-2-8(16)6-10(9)17/h2-6H,1H3,(H,20,22)(H,21,23)
AUMKOHLBUKGNCO-UHFFFAOYSA-N
CC1=NC=CC(=N1)C1=C(C(=O)NNC1=O)C1=C(F)C=C(Cl)C=C1
C15H10ClFN4O2
null
null
4-(4-chloro-2-fluorophenyl)-5-(2-methylpyrimidin-4-yl)-1,2,3,6-tetrahydropyridazine-3,6-dione
null
null
null
InChI=1S/C15H11ClN2S/c16-13-8-11(17)6-7-12(13)14-9-19-15(18-14)10-4-2-1-3-5-10/h1-9H,17H2
AUMLJMARNBSICV-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=CS2)C3=C(C=C(C=C3)N)Cl
C15H11ClN2S
C1=CC=C(C=C1)C2=NC(=CS2)C3=C(C=C(C=C3)N)Cl
3-chloro-4-(2-phenyl-1,3-thiazol-4-yl)aniline
3-chloro-4-(2-phenyl-1,3-thiazol-4-yl)aniline
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0002634","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Aniline or substituted anilines","2,4-disubstituted 1,3-thiazole","Chloroben...
{"jp":1,"wo":1,"ep":1,"ca":2,"us":2}
null
InChI=1S/2C17H24N4.C4H10O.4C2H4O2.2Ni.2H2O/c2*18-16-8-3-1-6-14(16)12-20-10-5-11-21-13-15-7-2-4-9-17(15)19;1-3-5-4-2;4*1-2(3)4;;;;/h2*1-4,6-9,20-21H,5,10-13,18-19H2;3-4H2,1-2H3;4*1H3,(H,3,4);;;2*1H2/q;;;;;;;2*+2;;/p-4
AUMPWFUTSLXNOK-UHFFFAOYSA-J
CC(=O)[O-][Ni++]123([NH2]C4=CC=CC=C4C[NH]1CCC[NH]2CC1=CC=CC=C1[NH2]3)[O-]C(C)=O.CC(=O)[O-][Ni++]123([NH2]C4=CC=CC=C4C[NH]1CCC[NH]2CC1=CC=CC=C1[NH2]3)[O-]C(C)=O.O.O.CCOCC
C46H74N8Ni2O11
null
null
null
null
null
null
InChI=1S/C26H33N9O7.K/c1-26(2,3)42-25(41)29-11-10-28-18(36)9-8-17(23(39)40)33-21(37)14-4-6-15(7-5-14)30-12-16-13-31-20-19(32-16)22(38)35-24(27)34-20;/h4-7,13,17,30H,8-12H2,1-3H3,(H,28,36)(H,29,41)(H,33,37)(H,39,40)(H3,27,31,34,35,38);/t17-;/m0./s1
AUMRHOQKVKVCQL-LMOVPXPDSA-N
[K].CC(C)(C)OC(=O)NCCNC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=CNC3=NC(N)=NC(=O)C3=N2)C=C1)C(O)=O
C26H33KN9O7
null
null
(2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]butanoic acid potassium
null
null
null
InChI=1S/C15H18F3N3O2/c1-13-4-14(5-13,23-7-13)6-21-11(12(19)22)9(15(16,17)18)10(20-21)8-2-3-8/h8H,2-7H2,1H3,(H2,19,22)
AUMRSIWIUHKGSM-UHFFFAOYSA-N
CC12CC(C1)(OC2)CN3C(=C(C(=N3)C4CC4)C(F)(F)F)C(=O)N
C15H18F3N3O2
CC12CC(C1)(OC2)CN3C(=C(C(=N3)C4CC4)C(F)(F)F)C(=O)N
3-cyclopropyl-1-[(4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
3-cyclopropyl-1-({4-methyl-2-oxabicyclo[2.1.1]hexan-1-yl}methyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C17H20BrN3S/c18-12-9-13-15-14(10-12)20-16(11-5-3-1-2-4-6-11)21(15)8-7-19-17(13)22/h9-11H,1-8H2,(H,19,22)
AUMXEHPATGSOAB-UHFFFAOYSA-N
BrC1=CC2=C3N(CCNC2=S)C(=NC3=C1)C1CCCCCC1
C17H20BrN3S
null
null
6-bromo-2-cycloheptyl-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C25H21FN2O5/c1-14-7-8-20(26)18(11-14)23-27-13-19(25(31)33-17-9-10-32-22(29)12-17)24(30)28(23)21-6-4-5-15(2)16(21)3/h4-8,11-13H,9-10H2,1-3H3
AUMZJBRDYXHBBS-UHFFFAOYSA-N
CC1=CC(=C(F)C=C1)C1=NC=C(C(=O)OC2=CC(=O)OCC2)C(=O)N1C1=C(C)C(C)=CC=C1
C25H21FN2O5
null
null
6-oxo-3,6-dihydro-2H-pyran-4-yl 1-(2,3-dimethylphenyl)-2-(2-fluoro-5-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C9H9ClF3N5OS/c1-18-5(4-6(16-18)20(14)3-2-10)7-15-8(19-17-7)9(11,12)13/h4,14H,2-3H2,1H3
AUNACVNSZDGCRW-UHFFFAOYSA-N
CN1N=C(C=C1C1=NOC(=N1)C(F)(F)F)[S](=N)CCCl
C9H9ClF3N5OS
null
null
S-(2-chloroethyl)-S-{1-methyl-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-3-yl}-λ⁴-sulfanimine
null
null
null
InChI=1S/C16H11Cl3N2O3/c17-9-7-10(18)11(21-5-1-4-20-21)6-8(9)16(19)14(22)12-2-3-13(24-12)15(16)23/h1,4-7,12-13H,2-3H2
AUNAVULDKMKGCY-UHFFFAOYSA-N
ClC1=CC(Cl)=C(C=C1C1(Cl)C(=O)C2CCC(O2)C1=O)N1C=CC=N1
C16H11Cl3N2O3
null
null
3-chloro-3-[2,4-dichloro-5-(1H-pyrazol-1-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2,4-dione
null
null
null
InChI=1S/C19H14O2S3/c1-21-15-9-7-13(8-10-15)16(22)11-18-23-12-17(24-18)19(20)14-5-3-2-4-6-14/h2-12H,1H3
AUNBDBUFAIFNNI-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=S)C=C1SC=C(S1)C(=O)C1=CC=CC=C1
C19H14O2S3
null
null
2-(4-benzoyl-2H-1,3-dithiol-2-ylidene)-1-(4-methoxyphenyl)ethane-1-thione
null
null
null
InChI=1S/C20H20F3N3O3S/c1-12-6-9-30-18(12)19(27)24-7-4-13-10-15(28-2)17(16(11-13)29-3)14-5-8-26(25-14)20(21,22)23/h5-6,8-11H,4,7H2,1-3H3,(H,24,27)
AUNDAAHDCNUDSV-UHFFFAOYSA-N
COC1=CC(CCNC(=O)C2=C(C)C=CS2)=CC(OC)=C1C1=NN(C=C1)C(F)(F)F
C20H20F3N3O3S
null
null
N-(2-{3,5-dimethoxy-4-[1-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl}ethyl)-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C17H11ClF4N2O2/c18-10-1-2-15(20)13(4-10)12(5-16(25)26-17(21)22)14(6-23)9-3-11(19)8-24-7-9/h1-4,7-8,12,14,17H,5H2/t12-,14+/m1/s1
AUNDRMLKHHPVDU-OCCSQVGLSA-N
FC(F)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(F)=C1)C1=C(F)C=CC(Cl)=C1
C17H11ClF4N2O2
null
null
difluoromethyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-cyano-4-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C26H30N2O3/c1-31-25(30)23-18-20-7-3-5-9-22(20)28(23)24(29)11-15-27-16-13-26(14-17-27)12-10-19-6-2-4-8-21(19)26/h2-9,23H,10-18H2,1H3/t23-/m0/s1
AUNFNWBNMUTCNE-QHCPKHFHSA-N
COC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)CCN3CCC4(CCC5=CC=CC=C54)CC3
C26H30N2O3
COC(=O)C1CC2=CC=CC=C2N1C(=O)CCN3CCC4(CCC5=CC=CC=C54)CC3
methyl (2S)-1-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropanoyl)-2,3-dihydroindole-2-carboxylate
methyl (2S)-1-(3-{2,3-dihydrospiro[indene-1,4'-piperidin]-1'-yl}propanoyl)-2,3-dihydro-1H-indole-2-carboxylate
null
{"ca":1,"ep":1,"us":2}
null
InChI=1S/C52H31N3S3/c1-3-13-32(14-4-1)33-25-27-34(28-26-33)48-51-49(39-18-8-10-23-44(39)58-51)54-52(53-48)35-29-30-45-40(31-35)47-41(20-12-24-46(47)56-45)55(36-15-5-2-6-16-36)42-21-11-19-38-37-17-7-9-22-43(37)57-50(38)42/h1-31H
AUNGZMZFXRVFAQ-UHFFFAOYSA-N
S1C2=CC=C(C=C2C2=C(C=CC=C12)N(C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=NC(=C2SC3=CC=CC=C3C2=N1)C1=CC=C(C=C1)C1=CC=CC=C1
C52H31N3S3
S1C2=CC=C(C=C2C2=C(C=CC=C12)N(C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=NC(=C2SC3=CC=CC=C3C2=N1)C1=CC=C(C=C1)C1=CC=CC=C1
null
12-(6-{[1,1'-biphenyl]-4-yl}-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl)-N-phenyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C27H25F2NO5/c1-33-22-11-12-23(24(17-22)35-18-19-5-3-2-4-6-19)25(31)20-7-9-21(10-8-20)27(28,29)26(32)30-13-15-34-16-14-30/h2-12,17H,13-16,18H2,1H3
AUNKAEOIHJIXOK-UHFFFAOYSA-N
COC1=CC(OCC2=CC=CC=C2)=C(C=C1)C(=O)C1=CC=C(C=C1)C(F)(F)C(=O)N1CCOCC1
C27H25F2NO5
null
null
2-{4-[2-(benzyloxy)-4-methoxybenzoyl]phenyl}-2,2-difluoro-1-(morpholin-4-yl)ethan-1-one
null
null
null
InChI=1S/C21H15F5N8O4S/c1-3-39(36,37)18-17(31-15-4-13(30-10-34(15)18)16-28-6-12(38-2)7-29-16)33-8-11-5-27-14(9-32(11)19(33)35)20(22,23)21(24,25)26/h4-10H,3H2,1-2H3
AUNMFPWCIZUPGG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C1=NC=C(OC)C=N1)N1C=C2C=NC(=CN2C1=O)C(F)(F)C(F)(F)F
C21H15F5N8O4S
null
null
2-[3-(ethanesulfonyl)-7-(5-methoxypyrimidin-2-yl)imidazo[1,2-c]pyrimidin-2-yl]-6-(1,1,2,2,2-pentafluoroethyl)-2H,3H-imidazo[1,5-a]pyrazin-3-one
null
null
null
InChI=1S/C29H51N9O12/c1-14(2)10-19(27(48)34-13-23(44)45)37-29(50)24(15(3)39)38-28(49)18(7-8-20(32)40)35-21(41)12-33-26(47)17(6-4-5-9-30)36-25(46)16(31)11-22(42)43/h14-19,24,39H,4-13,30-31H2,1-3H3,(H2,32,40)(H,33,47)(H,34,48)(H,35,41)(H,36,46)(H,37,50)(H,38,49)(H,42,43)(H,44,45)/t15-,16+,17+,18+,19+,24+/m1/s1
AUNMMSHKLUOYJO-YSBXBQJSSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(O)=O
C29H51N9O12
null
null
(3S)-3-amino-3-{[(1S)-5-amino-1-[({[(1S)-3-carbamoyl-1-{[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]carbamoyl}methyl)carbamoyl]pentyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C27H28NOPS/c1-2-3-4-11-20-25-23-18-12-13-19-24(23)26(29)28-27(25)30(31,21-14-7-5-8-15-21)22-16-9-6-10-17-22/h5-10,12-19H,2-4,11,20H2,1H3,(H,28,29)
AUNQYZVMVUXMRF-UHFFFAOYSA-N
CCCCCCC1=C(NC(=O)C2=CC=CC=C12)[P](=S)(C1=CC=CC=C1)C1=CC=CC=C1
C27H28NOPS
null
null
3-[diphenyl(sulfanylidene)-λ⁵-phosphanyl]-4-hexyl-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C27H17BrF4N4O6/c1-35-23(27(30,31)32)10-24(37)36(26(35)39)19-9-22(17(28)8-18(19)29)42-21-5-3-2-4-20(21)40-14-25(38)41-13-16-7-6-15(11-33)12-34-16/h2-10,12H,13-14H2,1H3
AUNRGPDKZBBPDM-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=C(OCC(=O)OCC3=CC=C(C=N3)C#N)C=CC=C2)=C(Br)C=C1F
C27H17BrF4N4O6
null
null
(5-cyanopyridin-2-yl)methyl 2-(2-{2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}phenoxy)acetate
null
null
null
InChI=1S/C22H31N5O9/c1-6-26(13-15-9-11-33-14-15)20(24-27(31)32)25(5)21(30)35-19(18(29)36-22(2,3)4)34-17(28)16-8-7-10-23-12-16/h7-8,10,12,15,19H,6,9,11,13-14H2,1-5H3/b24-20-
AUNSWTOWMSJYPN-GFMRDNFCSA-N
CCN(CC1CCOC1)C(=N/[N](=O)=O)\N(C)C(=O)OC(OC(=O)C1=CN=CC=C1)C(=O)OC(C)(C)C
C22H31N5O9
CCN(CC1CCOC1)C(=NN(=O)=O)N(C)C(=O)OC(OC(=O)C1=CN=CC=C1)C(=O)OC(C)(C)C
null
tert-butyl 2-({[(E)-N-ethyl-N'-nitro-N-[(oxolan-3-yl)methyl]carbamimidoyl](methyl)carbamoyl}oxy)-2-[(E)-pyridine-3-carbonyloxy]acetate
null
null
null
InChI=1S/C38H50N4O5SSi/c1-27(2)49(28(3)4,29(5)6)46-26-37-36(43)21-22-38(47-37)42(48(44,45)32-19-17-30(7)18-20-32)35-16-12-11-15-33(35)34-25-41(40-39-34)24-23-31-13-9-8-10-14-31/h8-22,25,27-29,36-38,43H,23-24,26H2,1-7H3/t36-,37-,38-/m1/s1
AUNXARXAIFGNLG-UJTUJTOWSA-N
CC(C)[Si](OC[C@H]1O[C@H](C=C[C@H]1O)N(C1=C(C=CC=C1)C1=CN(CCC2=CC=CC=C2)N=N1)[S](=O)(=O)C1=CC=C(C)C=C1)(C(C)C)C(C)C
C38H50N4O5SSi
CC(C)[Si](OCC1OC(C=CC1O)N(C1=C(C=CC=C1)C1=CN(CCC2=CC=CC=C2)N=N1)S(=O)(=O)C1=CC=C(C)C=C1)(C(C)C)C(C)C
null
N-[(2R,5R,6R)-5-hydroxy-6-({[tris(propan-2-yl)silyl]oxy}methyl)-5,6-dihydro-2H-pyran-2-yl]-4-methyl-N-{2-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]phenyl}benzene-1-sulfonamide
null
null
null
InChI=1S/C22H26N2O3/c1-12(2)22(26)27-17-11-23-24(6)21(25)20(17)19-15(5)10-14(4)18-13(3)8-7-9-16(18)19/h7-9,11-12,14H,10H2,1-6H3
AUNYEIJKPKZUJD-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C(=O)N(C)N=C1)C1=C(C)CC(C)C2=C(C)C=CC=C12
C22H26N2O3
null
null
1-methyl-6-oxo-5-(2,4,5-trimethyl-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C28H29NO5Si/c1-28(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)34-19-20(27(32)33)18-29-25(30)23-16-10-11-17-24(23)26(29)31/h4-17,20H,18-19H2,1-3H3,(H,32,33)/t20-/m0/s1
AUNYRKJNZFHYEA-FQEVSTJZSA-N
CC(C)(C)[Si](OC[C@H](CN1C(=O)C2=CC=CC=C2C1=O)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
C28H29NO5Si
CC(C)(C)[Si](OCC(CN1C(=O)C2=CC=CC=C2C1=O)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
null
(2S)-3-[(tert-butyldiphenylsilyl)oxy]-2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]propanoic acid
null
null
null
InChI=1S/C22H25ClN2O2/c1-6-14-7-12(2)8-16(23)19(14)20-17(26)10-15(21(20)27)22(4,5)18-9-13(3)11-24-25-18/h7-9,11,15,20H,6,10H2,1-5H3
AUOAGFZSLROLRG-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C2=O)C(C)(C)C2=CC(C)=CN=N2)C(Cl)=CC(C)=C1
C22H25ClN2O2
null
null
2-(2-chloro-6-ethyl-4-methylphenyl)-4-[2-(5-methylpyridazin-3-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C13H21F3N4O2S/c1-3-23(21,22)19-6-4-10(5-7-19)8-20-9(2)11(17)12(18-20)13(14,15)16/h10H,3-8,17H2,1-2H3
AUOCUZNWPPKJQT-UHFFFAOYSA-N
CCS(=O)(=O)N1CCC(CC1)CN2C(=C(C(=N2)C(F)(F)F)N)C
C13H21F3N4O2S
CCS(=O)(=O)N1CCC(CC1)CN2C(=C(C(=N2)C(F)(F)F)N)C
1-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-amine
1-{[1-(ethanesulfonyl)piperidin-4-yl]methyl}-5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine
null
{"wo":1,"cn":1,"ep":1}
null
InChI=1S/C16H33O2Si/c1-14(2,3)19(8,9)18-12-10-15(4,5)13(17)16(6,7)11-12/h12-13H,10-11H2,1-9H3
AUOCVWQYMPFRIY-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC1CC(C)(C)C([O])C(C)(C)C1
C16H33O2Si
null
null
{4-[(tert-butyldimethylsilyl)oxy]-2,2,6,6-tetramethylcyclohexyl}oxidanyl
null
null
null
InChI=1S/C27H28F2IN3O4/c28-20-7-19(8-21(29)13-20)11-24(31)25(15-33-14-18-4-1-5-22(30)9-18)37-27(35)12-17-3-2-6-23(10-17)36-16-26(32)34/h1-10,13,24-25,33H,11-12,14-16,31H2,(H2,32,34)/t24-,25+/m0/s1
AUODNTYZFBYWPW-LOSJGSFVSA-N
C1=CC(=CC(=C1)OCC(=O)N)CC(=O)O[C@H](CNCC2=CC(=CC=C2)I)[C@H](CC3=CC(=CC(=C3)F)F)N
C27H28F2IN3O4
C1=CC(=CC(=C1)OCC(=O)N)CC(=O)OC(CNCC2=CC(=CC=C2)I)C(CC3=CC(=CC(=C3)F)F)N
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-iodophenyl)methylamino]butan-2-yl] 2-[3-(2-amino-2-oxoethoxy)phenyl]acetate
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-{[(3-iodophenyl)methyl]amino}butan-2-yl 2-[3-(carbamoylmethoxy)phenyl]acetate
null
{"cn":1,"us":3}
null
InChI=1S/C18H18N4O2S/c1-12-2-4-14(9-16(12)20-19-10-23)22-7-6-15(21-22)13-3-5-17-18(8-13)25-11-24-17/h2-5,8-10,20H,6-7,11H2,1H3,(H,19,23)
AUOHVCSGTQTEOV-UHFFFAOYSA-N
CC1=C(NNC=O)C=C(C=C1)N1CCC(=N1)C1=CC=C2OCSC2=C1
C18H18N4O2S
null
null
N'-{5-[3-(2H-1,3-benzoxathiol-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-methylphenyl}carbohydrazide
null
null
null
InChI=1S/C19H36O2Si/c1-8-19(20)13-12-18(5)15(14-19)10-9-11-16(18)21-22(6,7)17(2,3)4/h14,16,20H,8-13H2,1-7H3/t16-,18-,19+/m0/s1
AUOLRKVRUMPEIO-YTQUADARSA-N
CC[C@@]1(O)CC[C@]2(C)[C@H](CCCC2=C1)O[Si](C)(C)C(C)(C)C
C19H36O2Si
CCC1(O)CCC2(C)C(CCCC2=C1)O[Si](C)(C)C(C)(C)C
null
(2R,4aS,5S)-5-[(tert-butyldimethylsilyl)oxy]-2-ethyl-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
null
null
null
InChI=1S/C19H14BrF3N4O3S/c1-3-31(28,29)14-7-10(20)8-24-16(14)18-26-12-9-25-15-11(17(12)27(18)2)5-4-6-13(15)30-19(21,22)23/h4-9H,3H2,1-2H3
AUOODAZNGZNESA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(Br)=C1)C1=NC2=C(N1C)C1=CC=CC(OC(F)(F)F)=C1N=C2
C19H14BrF3N4O3S
CCS(=O)(=O)C1=C(N=CC(Br)=C1)C1=NC2=C(N1C)C1=CC=CC(OC(F)(F)F)=C1N=C2
null
5-bromo-3-(ethanesulfonyl)-2-[1-methyl-6-(trifluoromethoxy)-1H-imidazo[4,5-c]quinolin-2-yl]pyridine
null
null
null
InChI=1S/C50H41N5O10/c1-3-31(2)40(56)32-24-26-37(27-25-32)48(59)62-28-38-41(64-49(60)35-20-12-6-13-21-35)42(65-50(61)36-22-14-7-15-23-36)47(63-38)54-30-53-39-43(54)51-29-52-44(39)55(45(57)33-16-8-4-9-17-33)46(58)34-18-10-5-11-19-34/h3-27,29-31,38,40-42,47,56H,1,28H2,2H3/t31?,38-,40?,41-,42-,47-/m1/s1
AUOOZERQKKXEIB-SNXFMDLQSA-N
CC(C=C)C(O)C1=CC=C(C=C1)C(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1)N1C=NC2=C(N=CN=C12)N(C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C50H41N5O10
null
null
[(2R,3R,4R,5R)-5-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-3,4-bis(benzoyloxy)oxolan-2-yl]methyl 4-(1-hydroxy-2-methylbut-3-en-1-yl)benzoate
null
null
null
InChI=1S/2C7H9N.F6Si/c2*1-6-3-2-4-7(8)5-6;1-7(2,3,4,5)6/h2*2-5H,8H2,1H3;/q;;-2/p+2
AUOPVCYAXFYFBP-UHFFFAOYSA-P
CC1=CC(N)=CC=C1.CC1=CC(N)=CC=C1.[F-][Si+4]([F-])([F-])([F-])([F-])[F-].[H+].[H+]
C14H20F6N2Si
null
null
dihydrogen bis(3-methylaniline) [pentakis(λ²-fluoranidyl)-λ²-silanetetraiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C18H16BrNO3S/c19-14-8-6-13(7-9-14)16(12-20(22)23)18(11-10-17(18)21)24-15-4-2-1-3-5-15/h1-9,16H,10-12H2/t16-,18+/m1/s1
AUORYRZSUVQKQJ-AEFFLSMTSA-N
BrC1=CC=C(C=C1)[C@@H](C[N](=O)=O)[C@]1(CCC1=O)SC1=CC=CC=C1
C18H16BrNO3S
null
null
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-(phenylsulfanyl)cyclobutan-1-one
null
null
null
InChI=1S/C20H27N5O3/c1-20(2,3)28-19(27)25-11-5-6-15(25)13-22-18-23-16(12-17(26)24(18)4)14-7-9-21-10-8-14/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,22,23)/t15-/m1/s1
AUOUENNJAAFIJY-OAHLLOKOSA-N
CN1C(=O)C=C(N=C1NC[C@H]1CCCN1C(=O)OC(C)(C)C)C1=CC=NC=C1
C20H27N5O3
CN1C(=O)C=C(N=C1NCC1CCCN1C(=O)OC(C)(C)C)C1=CC=NC=C1
tert-butyl (2R)-2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
tert-butyl (2R)-2-({[1-methyl-6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]amino}methyl)pyrrolidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0000291","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
{"us":1}
null
InChI=1S/C56H81N15O12/c1-7-32(6)47(71-44(72)28-63-48(75)41(69-53(80)46(57)31(4)5)24-34-26-62-37-17-12-11-16-36(34)37)54(81)66-38(18-13-21-61-56(58)59)49(76)67-40(22-30(2)3)51(78)65-39(19-20-45(73)74)50(77)68-42(25-35-27-60-29-64-35)52(79)70-43(55(82)83)23-33-14-9-8-10-15-33/h8-12,14-17,26-27,29-32,38-43,46-47,62H,7,13,...
AUOUSLXKWZVVRR-XDQDAZGYSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C56H81N15O12
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]acetamido}-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C52H38N2O/c1-51(2)43-24-9-6-21-39(43)40-32-31-35(33-46(40)51)52(44-25-10-14-29-49(44)55-50-30-15-11-26-45(50)52)54(36-17-4-3-5-18-36)38-20-16-19-37(34-38)53-47-27-12-7-22-41(47)42-23-8-13-28-48(42)53/h3-34H,1-2H3
AUOVDMAABCQXDC-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=C(C=C12)C1(N(C2=CC=CC=C2)C2=CC(=CC=C2)N2C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C2OC2=CC=CC=C12
C52H38N2O
null
null
N-[3-(9H-carbazol-9-yl)phenyl]-9-(9,9-dimethyl-9H-fluoren-2-yl)-N-phenyl-9H-xanthen-9-amine
null
null
null
InChI=1S/C82H127N19O28/c1-40(2)30-52(92-79(125)58(38-66(112)113)98-81(127)67(43(7)8)101-68(114)47(85)35-62(87)105)73(119)89-48(18-12-14-28-83)69(115)90-51(25-27-63(106)107)71(117)88-49(19-13-15-29-84)70(116)95-55(33-44-16-10-9-11-17-44)76(122)100-60(39-102)80(126)94-54(32-42(5)6)75(121)97-57(37-65(110)111)78(124)93-53(...
AUOWQNHZYURGDQ-ROXCTHJXSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C82H127N19O28
CC(C)CC(NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CCC(O)=O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl...
null
null
null
InChI=1S/C22H17F3N6O4S/c1-3-36(33,34)21-19(28-16-11-18(27-12-30(16)21)35-17-6-4-5-9-26-17)31-20(32)14-10-13(22(23,24)25)7-8-15(14)29(31)2/h4-12H,3H2,1-2H3
AUOYBKBWQMQNSV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(OC3=CC=CC=N3)N=CN12)N1N(C)C2=CC=C(C=C2C1=O)C(F)(F)F
C22H17F3N6O4S
null
null
2-[3-(ethanesulfonyl)-7-(pyridin-2-yloxy)imidazo[1,2-c]pyrimidin-2-yl]-1-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C11H7N3O2/c12-14-13-10-6-8-4-2-1-3-7(8)5-9(10)11(15)16/h1-6H,(H,15,16)
AUPBMKAONAXRSE-UHFFFAOYSA-N
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N=[N+]=[N-]
C11H7N3O2
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N=[N+]=[N-]
3-azidonaphthalene-2-carboxylic acid
3-azidonaphthalene-2-carboxylic acid
null
{"nl":1,"us":4}
null
InChI=1S/C23H21F3N6O/c1-13-9-20(21-18(23(24,25)26)12-32(4)30-21)27-10-16(13)15-7-5-6-8-19(15)28-22(33)17-11-31(3)29-14(17)2/h5-12H,1-4H3,(H,28,33)
AUPDEPLTZWOGET-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C)C=C(N=C2)C2=NN(C)C=C2C(F)(F)F)C(C)=N1
C23H21F3N6O
null
null
1,3-dimethyl-N-(2-{4-methyl-6-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]pyridin-3-yl}phenyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C29H40ClN3O/c1-28(2,3)23-10-14-25(15-11-23)31-27(34)32-29(16-4-5-17-29)18-20-33-19-6-7-26(33)21-22-8-12-24(30)13-9-22/h8-15,26H,4-7,16-21H2,1-3H3,(H2,31,32,34)
AUPDGYSFJWZPEF-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(NC(=O)NC2(CCN3CCCC3CC3=CC=C(Cl)C=C3)CCCC2)C=C1
C29H40ClN3O
null
null
1-(4-tert-butylphenyl)-3-[1-(2-{2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclopentyl]urea
null
null
null
InChI=1S/C35H31ClFN7O3/c1-21(45)42-26-12-27(39-17-26)19-47-44-33(10-7-22-5-6-22)29-14-30-34(15-32(29)37)40-20-41-35(30)43-25-9-8-24(31(36)13-25)18-46-28-4-2-3-23(11-28)16-38/h2-4,8-9,11,13-15,20,22,26-27,39H,5-6,12,17-19H2,1H3,(H,42,45)(H,40,41,43)/b44-33+/t26-,27-/m0/s1
AUPHDQWVFLGTJA-XUVGLNHPSA-N
CC(=O)N[C@@H]1CN[C@H](CO\N=C(/C#CC2CC2)C2=CC3=C(C=C2F)N=CN=C3NC2=CC(Cl)=C(COC3=CC(=CC=C3)C#N)C=C2)C1
C35H31ClFN7O3
null
null
N-[(3S,5S)-5-({[(E)-{1-[4-({3-chloro-4-[(3-cyanophenoxy)methyl]phenyl}amino)-7-fluoroquinazolin-6-yl]-3-cyclopropylprop-2-yn-1-ylidene}amino]oxy}methyl)pyrrolidin-3-yl]acetamide
null
null
null
InChI=1S/C29H34N2O8/c1-28(2,3)39-24(32)14-22(25(33)31-23(26(34)35)16-38-29(31,4)5)30-27(36)37-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-23H,14-16H2,1-5H3,(H,30,36)(H,34,35)/t22-,23-/m0/s1
AUPKCQXNRAZESL-GOTSBHOMSA-N
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)N1[C@@H](COC1(C)C)C(O)=O
C29H34N2O8
CC(C)(C)OC(=O)CC(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)N1C(COC1(C)C)C(O)=O
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
(4S)-3-[(2S)-4-(tert-butoxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxobutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
null
null
null
InChI=1S/C13H14N2O/c1-8-4-3-5-10-12(8)14-11-7-6-9(2)15(11)13(10)16/h3-5,9H,6-7H2,1-2H3
AUPKPFDXAORVPH-UHFFFAOYSA-N
CC1CCC2=NC3=C(C)C=CC=C3C(=O)N12
C13H14N2O
null
null
1,5-dimethyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
null
null
null
InChI=1S/C10H9NO4S2/c1-7-2-4-8(5-3-7)17(13,14)11-10-15-9(12)6-16-10/h2-5H,6H2,1H3
AUPLDHWIKYVKMX-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N=C1OC(=O)CS1
C10H9NO4S2
null
null
4-methyl-N-(5-oxo-1,3-oxathiolan-2-ylidene)benzene-1-sulfonamide
null
null
null
InChI=1S/C26H29N5O4/c1-16-3-5-19(6-4-16)21-8-7-20(14-27-21)31-11-9-18(10-12-31)13-22-29-17(2)25(34)24(30-22)26(35)28-15-23(32)33/h3-8,14,18,34H,9-13,15H2,1-2H3,(H,28,35)(H,32,33)
AUPPVGYHLFLYBY-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC=C(C=C1)N1CCC(CC2=NC(C)=C(O)C(=N2)C(=O)NCC(O)=O)CC1
C26H29N5O4
CC1=CC=C(C=C1)C2=NC=C(C=C2)N3CCC(CC3)CC4=NC(=C(C(=N4)C)O)C(=O)NCC(=O)O
2-[[5-hydroxy-6-methyl-2-[[1-[6-(4-methylphenyl)pyridin-3-yl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
2-{[5-hydroxy-6-methyl-2-({1-[6-(4-methylphenyl)pyridin-3-yl]piperidin-4-yl}methyl)pyrimidin-4-yl]formamido}acetic acid
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060","CHEMONTID:0001189"],"alternativeParents":["CHEMONTID:0002317","CHEMONTID:0001319","CHEMONTID:0004817","CHEMONTID:0003901","CHEMONTID:0001091","CHEMONTID:0004161","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0003889","CHEMONTID:0004...
{"tw":1,"in":1,"jp":2,"cn":1,"ep":1,"ca":1}
null
InChI=1S/C23H20FN3O2/c1-3-29-26-22(23(28)25-2)27-20-7-5-4-6-18(20)19-13-10-16(14-21(19)27)15-8-11-17(24)12-9-15/h4-14H,3H2,1-2H3,(H,25,28)/b26-22+
AUPYPHXNVHOGBS-XTCLZLMSSA-N
CCO\N=C(\N1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC=C(F)C=C1)C(=O)NC
C23H20FN3O2
null
null
(2E)-2-(ethoxyimino)-2-[2-(4-fluorophenyl)-9H-carbazol-9-yl]-N-methylacetamide
null
null
null
InChI=1S/C66H46N4/c1-66(2)59-31-11-9-25-53(59)55-27-15-28-56(61(55)66)58-30-16-29-57-54-26-10-12-32-60(54)70(62(57)58)52-24-14-22-50(42-52)49-21-13-23-51(41-49)65-68-63(47-37-33-45(34-38-47)43-17-5-3-6-18-43)67-64(69-65)48-39-35-46(36-40-48)44-19-7-4-8-20-44/h3-42H,1-2H3
AUPYVWSZMOOJLI-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC=CC(=C12)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC(=CC=C1)C1=CC(=CC=C1)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C66H46N4
null
null
9-{3'-[4,6-bis({[1,1'-biphenyl]-4-yl})-1,3,5-triazin-2-yl]-[1,1'-biphenyl]-3-yl}-1-(9,9-dimethyl-9H-fluoren-1-yl)-9H-carbazole
null
null
null
InChI=1S/C21H21ClN2O5S/c1-3-29-20(25)18-17(12-30(27,28)16-10-4-13(2)5-11-16)23-21(26)24-19(18)14-6-8-15(22)9-7-14/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)
AUQAFBBTGOFZHW-UHFFFAOYSA-N
CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)Cl)CS(=O)(=O)C3=CC=C(C=C3)C
C21H21ClN2O5S
CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)Cl)CS(=O)(=O)C3=CC=C(C=C3)C
ethyl 4-(4-chlorophenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
ethyl 4-(4-chlorophenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0002222","CHEMONTID:0001099","CHEMONTID:0000291","CHEMONTID:0001030","CHEMONTID:0003626","CHEMONTID:0003890","CHEMONTID:0000505","CHEMONTID:0000517","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C24H27ClN2O6/c1-13-8-14(2)18(10-17(13)16-9-15(3)19(25)26-11-16)24(27(30)31)20(28)22(4,5)33-23(6,12-32-7)21(24)29/h8-11H,12H2,1-7H3
AUQAMYNECFECLJ-UHFFFAOYSA-N
COCC1(C)OC(C)(C)C(=O)C(C1=O)(C1=CC(=C(C)C=C1C)C1=CN=C(Cl)C(C)=C1)[N](=O)=O
C24H27ClN2O6
null
null
4-[5-(6-chloro-5-methylpyridin-3-yl)-2,4-dimethylphenyl]-2-(methoxymethyl)-2,6,6-trimethyl-4-nitrooxane-3,5-dione
null
null
null
InChI=1S/C27H35N7O2/c1-27(2,3)36-26(35)33-13-10-20(11-14-33)34-15-12-24(30-34)29-25-16-23-19(17-28-25)18-31(4)21-8-6-7-9-22(21)32(23)5/h6-9,12,15-17,20H,10-11,13-14,18H2,1-5H3,(H,28,29,30)
AUQCFNHVVKHRTB-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC(=N2)NC3=NC=C4CN(C5=CC=CC=C5N(C4=C3)C)C
C27H35N7O2
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC(=N2)NC3=NC=C4CN(C5=CC=CC=C5N(C4=C3)C)C
tert-butyl 4-[3-[(6,11-dimethyl-5H-pyrido[4,3-b][1,5]benzodiazepin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[3-({2,10-dimethyl-2,6,10-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-5-yl}amino)-1H-pyrazol-1-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/C71H29F6N11/c72-70(73,74)56-5-10-57(63(29-56)71(75,76)77)55-27-68(87-64-23-47(51-15-39(30-78)11-40(16-51)31-79)1-6-58(64)59-7-2-48(24-65(59)87)52-17-41(32-80)12-42(18-52)33-81)62(38-86)69(28-55)88-66-25-49(53-19-43(34-82)13-44(20-53)35-83)3-8-60(66)61-9-4-50(26-67(61)88)54-21-45(36-84)14-46(22-54)37-85/h1-29H
AUQGRLAIVIFNLH-UHFFFAOYSA-N
C1=CC2=C(C=C1C3=CC(=CC(=C3)C#N)C#N)N(C4=C2C=CC(=C4)C5=CC(=CC(=C5)C#N)C#N)C6=CC(=CC(=C6C#N)N7C8=C(C=CC(=C8)C9=CC(=CC(=C9)C#N)C#N)C1=C7C=C(C=C1)C1=CC(=CC(=C1)C#N)C#N)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
C71H29F6N11
C1=CC2=C(C=C1C3=CC(=CC(=C3)C#N)C#N)N(C4=C2C=CC(=C4)C5=CC(=CC(=C5)C#N)C#N)C6=CC(=CC(=C6C#N)N7C8=C(C=CC(=C8)C9=CC(=CC(=C9)C#N)C#N)C1=C7C=C(C=C1)C1=CC(=CC(=C1)C#N)C#N)C1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
5-(9-{5-[2,7-bis(3,5-dicyanophenyl)-9H-carbazol-9-yl]-4-cyano-2',4'-bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl}-7-(3,5-dicyanophenyl)-9H-carbazol-2-yl)benzene-1,3-dicarbonitrile
null
null
null
InChI=1S/C31H39FN2O5/c1-4-6-8-9-10-25-30(31(36)37)23(22-12-14-27-28(17-22)39-20-38-27)18-33(25)19-29(35)34(15-7-5-2)26-16-21(3)11-13-24(26)32/h4,6,11-14,16-17,23,25,30H,5,7-10,15,18-20H2,1-3H3,(H,36,37)/b6-4+/t23-,25+,30-/m1/s1
AUQGVILFNPMNGQ-BGTXSAMDSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC\C=C\C)C(O)=O)C1=CC=C2OCOC2=C1)C1=C(F)C=CC(C)=C1
C31H39FN2O5
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[butyl(2-fluoro-5-methylphenyl)carbamoyl]methyl}-2-[(4E)-hex-4-en-1-yl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C47H69N13O14/c1-23(2)37(49)45(72)59-33(21-36(64)65)43(70)58-32(20-34(48)62)42(69)55-29(12-9-17-52-47(50)51)41(68)57-30(18-26-10-7-6-8-11-26)40(67)53-22-35(63)54-25(5)39(66)56-31(19-27-13-15-28(61)16-14-27)44(71)60-38(24(3)4)46(73)74/h6-8,10-11,13-16,23-25,29-33,37-38,61H,9,12,17-22,49H2,1-5H3,(H2,48,62)(H,53,6...
AUQPOIJIBCDOIZ-XNWGBXFNSA-N
CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(O)=O
C47H69N13O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]acetamido}propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C33H38ClN3O4/c1-22-20-30(37(23(2)38)27-16-14-26(34)15-17-27)28-8-6-7-9-29(28)36(22)32(40)25-12-10-24(11-13-25)21-35-19-18-31(39)41-33(3,4)5/h6-17,22,30,35H,18-21H2,1-5H3/t22-,30+/m0/s1
AUQRQXDFZVQAHS-SMSORMJASA-N
C[C@H]1C[C@H](C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)CNCCC(=O)OC(C)(C)C)N(C4=CC=C(C=C4)Cl)C(=O)C
C33H38ClN3O4
CC1CC(C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)CNCCC(=O)OC(C)(C)C)N(C4=CC=C(C=C4)Cl)C(=O)C
tert-butyl 3-[[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylamino]propanoate
tert-butyl 3-[({4-[(2S,4R)-4-[N-(4-chlorophenyl)acetamido]-2-methyl-1,2,3,4-tetrahydroquinoline-1-carbonyl]phenyl}methyl)amino]propanoate
null
{"no":1,"ep":1,"us":3}
null
InChI=1S/C23H21ClN6O2/c1-25-14-21(32)29(2)20-10-7-15(13-26-20)11-19(31)22-27-23(24)28-30(22)18-9-8-16-5-3-4-6-17(16)12-18/h3-10,12-13,25H,11,14H2,1-2H3
AUQTYIBKVKDIKR-UHFFFAOYSA-N
CNCC(=O)N(C)C1=NC=C(CC(=O)C2=NC(Cl)=NN2C2=CC3=C(C=CC=C3)C=C2)C=C1
C23H21ClN6O2
null
null
N-(5-{2-[3-chloro-1-(naphthalen-2-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}pyridin-2-yl)-N-methyl-2-(methylamino)acetamide
null
null
null
InChI=1S/C35H55N7O14S/c1-8-10-21(29(48)34(53)36-15-9-2)38-32(51)24-16-57(55,56)17-42(24)35(54)28(19(5)6)41-33(52)27(18(3)4)40-31(50)23(12-14-26(46)47)39-30(49)22(37-20(7)43)11-13-25(44)45/h9,18-19,21-24,27-28H,2,8,10-17H2,1,3-7H3,(H,36,53)(H,37,43)(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,44,45)(H,46,47)/t21?,22-,23-,24-,...
AUQWMXNRCHSLJB-QLCHKHKKSA-N
CCCC(N=C(O)[C@@H]1CS(=O)(=O)CN1C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](CCC(O)=O)N=C(O)[C@H](CCC(O)=O)N=C(C)O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
C35H55N7O14S
CCCC(C(=O)C(=O)NCC=C)NC(=O)C1CS(=O)(=O)CN1C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(4R)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1,1-dioxo-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
null
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0004323","CHEMONTID:0004310","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0000338","CHEMONTID:0001989","CHEMONTID:0000346","CHEMONTID:0001096","CHEMONTID:0000226","CHEMONTID:0000505","CHEMONTID:0003922","CHEMONTID:0001664","CHEMONTID:0000...
{"us":1}
null
InChI=1S/C27H29N3O3/c1-2-3-4-5-6-9-20-32-24-18-16-22(17-19-24)21-12-14-23(15-13-21)27(31)33-30-26-11-8-7-10-25(26)28-29-30/h7-8,10-19H,2-6,9,20H2,1H3
AUQWRPLGOVFIFC-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)ON1N=NC2=CC=CC=C12
C27H29N3O3
null
null
1H-1,2,3-benzotriazol-1-yl 4'-(octyloxy)-[1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C52H85N13O24/c1-25(2)41(64-46(82)27(8-3-5-19-53)56-42(78)26(55)11-15-36(68)69)50(86)59-30(14-18-39(74)75)44(80)62-33(23-66)48(84)61-32(22-40(76)77)47(83)60-31(9-4-6-20-54)51(87)65-21-7-10-35(65)49(85)58-29(13-17-38(72)73)43(79)57-28(12-16-37(70)71)45(81)63-34(24-67)52(88)89/h25-35,41,66-67H,3-24,53-55H2,1-2H3,...
AUQXUSZIKKTFLC-VBFAXUBKSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C52H85N13O24
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-6-amino-1-[(2S)-2-{[(1S)-3-carboxy-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]...
null
null
null
InChI=1S/2C7H8O2.2H2O.Sb/c2*1-5-3-2-4-6(8)7(5)9;;;/h2*2-4,8-9H,1H3;2*1H2;/q;;;;+5/p-6
AUQZGRLYJIEFMI-UHFFFAOYSA-H
CC1=C2[O-][Sb+5]3([OH-])([OH-])([O-]C2=CC=C1)[O-]C1=CC=CC(C)=C1[O-]3
C14H14O6Sb
null
null
4,4'-dimethyl-1,1',3,3'-tetrahydro-2,2'-spirobi[[1λ³,3λ³,2]benzodioxastibole]-2,2,2,2,2-pentakis(ylium)-1,1',3,3'-tetraide-2,2-bis(olate)
null
null
null
InChI=1S/C20H35N6O6P/c1-2-3-4-5-6-7-8-9-10-25-33(29,30)31-11-14-16(27)17(28)20(32-14)26-13-24-15-18(21)22-12-23-19(15)26/h12-14,16-17,20,27-28H,2-11H2,1H3,(H2,21,22,23)(H2,25,29,30)/t14-,16-,17-,20-/m1/s1
AURBCLVVPXGSJH-WVSUBDOOSA-N
CCCCCCCCCCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
C20H35N6O6P
CCCCCCCCCCNP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C(N)N=CN=C12
null
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(decylamino)phosphinic acid
null
null
null
InChI=1S/C19H14F6N4OS/c1-28(2)14-10-16(31-13-7-8-26-15(9-13)19(23,24)25)27-29(17(14)30)12-5-3-11(4-6-12)18(20,21)22/h3-10H,1-2H3
AURCNAXZAWHUEB-UHFFFAOYSA-N
CN(C)C1=CC(SC2=CC=NC(=C2)C(F)(F)F)=NN(C2=CC=C(C=C2)C(F)(F)F)C1=O
C19H14F6N4OS
null
null
4-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]-6-{[2-(trifluoromethyl)pyridin-4-yl]sulfanyl}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C29H20N4O.Pd/c1-32-17-16-31-29(32)22-13-14-27-25(19-22)26(20-33(27)23-9-3-2-4-10-23)21-8-7-11-24(18-21)34-28-12-5-6-15-30-28;/h2-17,20H,1H3;/q-2;+2
AURJMEYMVGTZAT-UHFFFAOYSA-N
CN1C=C[N]2=C1C1=[C-]3C4=C(C=C1)N(C=C4C1=CC=CC4=[C-]1[Pd++]23[N]1=CC=CC=C1O4)C1=CC=CC=C1 |c:2,4,9,11,15,20,22,30,32,39,41,t:7,18,28,37,(8.39,,;7.01,.89,;5.49,.3,;4.46,1.57,;5.56,2.89,;6.93,2.52,;7.54,3.62,;6.87,5.04,;8.03,6.01,;9.45,5.67,;9.75,4.32,;8.8,3.26,;10.3,6.79,;9.42,7.94,;8.12,7.37,;7.08,7.87,;8.01,8.86,;7.32,1...
C29H20N4OPd
CN1C=C[N]2=C1C1=[C-]3C4=C(C=C1)N(C=C4C1=CC=CC4=[C-]1[Pd++]23[N]1=CC=CC=C1O4)C1=CC=CC=C1
null
null
null
null
null
InChI=1S/C32H42N6O5/c1-21(43-17-24-6-4-3-5-7-24)28(30(41)33-2)35-29(40)26-16-36(31(42)25-13-34-38(15-25)14-23-10-11-23)18-32(26)19-37(20-32)27(39)12-22-8-9-22/h3-7,13,15,21-23,26,28H,8-12,14,16-20H2,1-2H3,(H,33,41)(H,35,40)/t21-,26+,28+/m1/s1
AURMOTALMOKCAU-LARUCZGFSA-N
C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC12CN(C2)C(=O)CC3CC3)C(=O)C4=CN(N=C4)CC5CC5)OCC6=CC=CC=C6
C32H42N6O5
CC(C(C(=O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)CC3CC3)C(=O)C4=CN(N=C4)CC5CC5)OCC6=CC=CC=C6
(5S)-2-(2-cyclopropylacetyl)-7-[1-(cyclopropylmethyl)pyrazole-4-carbonyl]-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
(2S,3R)-3-(benzyloxy)-2-{[(8S)-2-(2-cyclopropylacetyl)-6-[1-(cyclopropylmethyl)-1H-pyrazole-4-carbonyl]-2,6-diazaspiro[3.4]octan-8-yl]formamido}-N-methylbutanamide
null
null
null