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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/C27H28F3NO5S/c1-31(12-13-32)14-19-21(16-6-4-3-5-7-16)26(17-8-10-18(11-9-17)27(28,29)30)25(34,23(19)33)24-22(36-26)20(35-2)15-37-24/h3-11,15,19,21,23,32-34H,12-14H2,1-2H3/t19-,21-,23-,25-,26+/m1/s1
ARQQMHZSFQLLAW-ZBNBVMTFSA-N
COC1=CSC2=C1O[C@]1([C@@H]([C@@H](CN(C)CCO)[C@@H](O)[C@@]21O)C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C27H28F3NO5S
null
null
(1S,8R,9S,10S,11R)-10-{[(2-hydroxyethyl)(methyl)amino]methyl}-5-methoxy-9-phenyl-8-[4-(trifluoromethyl)phenyl]-7-oxa-3-thiatricyclo[6.3.0.0²,⁶]undeca-2(6),4-diene-1,11-diol
null
null
null
InChI=1S/C23H29Cl2FN2O3/c1-5-6-7-15(2)12-18-21(23(25)28-27-22(18)24)20-16(3)13-17(14-19(20)26)31-11-10-30-9-8-29-4/h5-6,13-15H,7-12H2,1-4H3
ARQQYXHAZYZLLH-UHFFFAOYSA-N
COCCOCCOC1=CC(C)=C(C(F)=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)CC=CC
C23H29Cl2FN2O3
null
null
3,6-dichloro-4-{2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]-6-methylphenyl}-5-(2-methylhex-4-en-1-yl)pyridazine
null
null
null
InChI=1S/C22H19ClFN3O4/c1-11-2-3-12(8-16(11)24)20(29)25-9-13-4-5-14-15(19(13)23)10-27(22(14)31)17-6-7-18(28)26-21(17)30/h2-5,8,17H,6-7,9-10H2,1H3,(H,25,29)(H,26,28,30)
ARQWDSVZVYYVOU-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C(=O)NCC2=C(C3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)Cl)F
C22H19ClFN3O4
CC1=C(C=C(C=C1)C(=O)NCC2=C(C3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)Cl)F
N-[[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluoro-4-methylbenzamide
N-{[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-3-fluoro-4-methylbenzamide
null
null
null
InChI=1S/C25H27ClN4O2S/c1-14(2)18-8-7-9-23(30-25(31)29(6)27-28-30)21(18)13-32-24-12-22(26)20(10-15(24)3)19-11-16(4)33-17(19)5/h7-12,14H,13H2,1-6H3
ARQWWDPDZXTALD-UHFFFAOYSA-N
CC(C)C1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(C)SC(C)=C2)C(Cl)=C1
C25H27ClN4O2S
null
null
1-(2-{[5-chloro-4-(2,5-dimethylthiophen-3-yl)-2-methylphenoxy]methyl}-3-(propan-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H16ClN7O3S/c1-3-21-29(27,28)14-6-11(12-8-20-23(2)9-12)7-19-16(14)25-17(26)24-10-13(18)4-5-15(24)22-25/h4-10,21H,3H2,1-2H3
ARQYPSFGBTVVJI-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CN(C)N=C1)N1N=C2C=CC(Cl)=CN2C1=O
C17H16ClN7O3S
null
null
2-{6-chloro-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-N-ethyl-5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C18H20FN5O/c1-9-8-11-6-7-25-15(11)12-4-3-5-13(14(9)12)21-18-23-16(10(2)19)22-17(20)24-18/h6-8,10,13H,3-5H2,1-2H3,(H3,20,21,22,23,24)
ARRCVFIUBHQKOY-UHFFFAOYSA-N
CC(F)C1=NC(NC2CCCC3=C2C(C)=CC2=C3OC=C2)=NC(N)=N1
C18H20FN5O
null
null
6-(1-fluoroethyl)-N2-{5-methyl-6H,7H,8H,9H-naphtho[1,2-b]furan-6-yl}-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C38H57N9O12/c1-20(2)30(37(57)47-15-9-13-28(47)36(56)44-26(19-49)38(58)59)45-34(54)24(16-23-10-6-5-7-11-23)42-32(52)22(4)41-35(55)27-12-8-14-46(27)29(50)17-40-33(53)25(18-48)43-31(51)21(3)39/h5-7,10-11,20-22,24-28,30,48-49H,8-9,12-19,39H2,1-4H3,(H,40,53)(H,41,55)(H,42,52)(H,43,51)(H,44,56)(H,45,54)(H,58,59)/t21...
ARRFPAZCFRGGGR-QIBSVWHASA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O
C38H57N9O12
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]acetyl}pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanoic acid
null
null
null
InChI=1S/C27H20ClN5O2/c1-35-24-16-18(13-14-21(24)26-30-17-33(32-26)19-8-3-2-4-9-19)20-10-5-6-12-23(20)31-27(34)25-22(28)11-7-15-29-25/h2-17H,1H3,(H,31,34)
ARRQMYLJCBWASA-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C1=C(NC(=O)C2=C(Cl)C=CC=N2)C=CC=C1)C1=NN(C=N1)C1=CC=CC=C1
C27H20ClN5O2
null
null
3-chloro-N-[3'-methoxy-4'-(1-phenyl-1H-1,2,4-triazol-3-yl)-[1,1'-biphenyl]-2-yl]pyridine-2-carboxamide
null
null
null
InChI=1S/C22H21F4NS2/c1-14(15-8-9-15)13-29-20(27-19-7-3-6-18(23)21(19)24)10-11-28-17-5-2-4-16(12-17)22(25)26/h2-7,10-12,14-15,22H,8-9,13H2,1H3/b11-10-,27-20?
ARRQREMOHNITHJ-CLZYZHFJSA-N
CC(CSC(\C=C/SC1=CC(=CC=C1)C(F)F)=NC1=C(F)C(F)=CC=C1)C1CC1
C22H21F4NS2
null
null
(2Z)-1-[(2-cyclopropylpropyl)sulfanyl]-3-{[3-(difluoromethyl)phenyl]sulfanyl}-N-(2,3-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C7H7NO3S/c1-12(11)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3/i1D3
ARRRUECVLDIJAY-FIBGUPNXSA-N
[2H]C([2H])([2H])[S](=O)C1=CC=CC(=C1)[N](=O)=O
C7H7NO3S
null
null
1-(²H₃)methanesulfinyl-3-nitrobenzene
null
null
null
InChI=1S/C27H35FN2O2/c1-31-22-7-5-20(6-8-22)26-19-30-14-2-4-27(30)25-18-23(9-10-24(25)26)32-17-3-13-29-15-11-21(28)12-16-29/h5-10,18,21,26-27H,2-4,11-17,19H2,1H3/t26-,27+/m1/s1
ARRUWGRJWHMFCI-LSFSFQITSA-N
[H][C@@]12CCCN1C[C@H](C1=CC=C(OC)C=C1)C1=CC=C(OCCCN3CCC(F)CC3)C=C21
C27H35FN2O2
[H]C12CCCN1CC(C1=CC=C(OC)C=C1)C1=CC=C(OCCCN3CCC(F)CC3)C=C21
(6R,10bS)-9-[3-(4-fluoropiperidin-1-yl)propoxy]-6-(4-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
1-(3-{[(6R,10bS)-6-(4-methoxyphenyl)-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-9-yl]oxy}propyl)-4-fluoropiperidine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002957","intermediateNodes":[...
{"us":4}
null
InChI=1S/C9H8ClN5O6S2/c10-7-13-8(11)15-9(14-7)12-5-3-4(22(16,17)18)1-2-6(5)23(19,20)21/h1-3H,(H,16,17,18)(H,19,20,21)(H3,11,12,13,14,15)
ARRVBJKEHFDOJU-UHFFFAOYSA-N
C1=CC(=C(C=C1S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl)S(=O)(=O)O
C9H8ClN5O6S2
C1=CC(=C(C=C1S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl)S(=O)(=O)O
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0003075","CHEMONTID:0000284","CHEMONTID:0004734","CHEMONTID:0004721","CHEMONTID:0001030","CHEMONTID:0001157","CHEMONTID:0001179","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C45H28N2OS/c1-3-12-31(13-4-1)45-46-39-28-40(37-25-21-30-11-7-8-16-35(30)43(37)44(39)48-45)47(33-14-5-2-6-15-33)34-23-19-29(20-24-34)32-22-26-42-38(27-32)36-17-9-10-18-41(36)49-42/h1-28H
ARRVWQBLUPWKNF-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=CC(=C4C=CC5=CC=CC=C5C4=C3O2)N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=C(C=C8)SC1=CC=CC=C19
C45H28N2OS
C1=CC=C(C=C1)C2=NC3=CC(=C4C=CC5=CC=CC=C5C4=C3O2)N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=C(C=C8)SC1=CC=CC=C19
N-(4-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-5-amine
N,2-diphenyl-N-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)phenanthro[3,4-d][1,3]oxazol-5-amine
null
null
null
InChI=1S/C86H110F3N17O26S3/c1-17-22-130-76(120)19-18-62(77(121)95-49-129-46-51-24-63(131-47-51)79(123)132-86(80(124)133-48-87)50(2)23-58-59-29-61(88)60-28-57(107)20-21-83(60,3)85(59,89)64(108)30-84(58,86)4)96-65(109)35-90-66(110)36-97(5)67(111)37-98(6)68(112)38-99(7)69(113)39-100(8)70(114)40-101(9)71(115)41-102(10)72(1...
ARRXLWNRWPOOOI-NJOPRZHLSA-N
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC(COCNC(=O)[C@H](CCC(=O)OCC=C)NC(=O)CNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)C4=CC(=CC(=C4)C4=CN=C(N=C4)[S](C)(=O)=O)C4=CN=C(N=C4)[S](C)(=O)=O)=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C...
C86H110F3N17O26S3
[H]C12CC(C)C(OC(=O)C3=CC(COCNC(=O)C(CCC(=O)OCC=C)NC(=O)CNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)C4=CC(=CC(=C4)C4=CN=C(N=C4)S(C)(=O)=O)C4=CN=C(N=C4)S(C)(=O)=O)=CO3)(C(=O)SCF)C1(C)CC(O)C1(F)C2([H])CC(F)C2=CC(=O)C=CC12C
null
(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 4-({[(2S)-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{1-[3,5-bis(2-methanesulfonylpyrimidin-5-yl)phenyl]-N-methylformamido}-N-me...
null
null
null
InChI=1S/C18H21ClN4O3S/c1-13-12-26-10-9-23(13)15-11-14(21-17(19)22-15)18(6-4-7-18)27(24,25)16-5-2-3-8-20-16/h2-3,5,8,11,13H,4,6-7,9-10,12H2,1H3/t13-/m0/s1
ARRYOVBICNOFKN-ZDUSSCGKSA-N
C[C@H]1COCCN1C2=NC(=NC(=C2)C3(CCC3)S(=O)(=O)C4=CC=CC=N4)Cl
C18H21ClN4O3S
CC1COCCN1C2=NC(=NC(=C2)C3(CCC3)S(=O)(=O)C4=CC=CC=N4)Cl
(3S)-4-[2-chloro-6-(1-pyridin-2-ylsulfonylcyclobutyl)pyrimidin-4-yl]-3-methylmorpholine
(3S)-4-{2-chloro-6-[1-(pyridine-2-sulfonyl)cyclobutyl]pyrimidin-4-yl}-3-methylmorpholine
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0004531","CHEMONTID:0000089","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001...
{"cn":1,"us":1}
null
InChI=1S/C9H14O2/c1-6-3-7-9(2,4-6)5-8(10)11-7/h6-7H,3-5H2,1-2H3/t6?,7-,9-/m0/s1
ARSCQOWEIQEKTP-SIPWABPFSA-N
[H][C@]12CC(C)C[C@@]1(C)CC(=O)O2
C9H14O2
null
null
(3aS,6aS)-3a,5-dimethyl-hexahydro-2H-cyclopenta[b]furan-2-one
null
null
null
InChI=1S/C22H36O4/c1-3-5-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-7-10-13-22(25)26-4-2/h18-20,23H,3-7,9-10,12-17H2,1-2H3/t18-,19?,20+/m0/s1
ARSGVHMIQJEFAV-SJBAFXMYSA-N
CCCC#CC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OCC
C22H36O4
CCCC#CC(O)CCC1CCC(=O)C1CCCCCCC(=O)OCC
ethyl 7-[(1R,2S)-2-(3-hydroxyoct-4-ynyl)-5-oxocyclopentyl]heptanoate
ethyl 7-[(1R,2S)-2-(3-hydroxyoct-4-yn-1-yl)-5-oxocyclopentyl]heptanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001661","CHEMONTID:0003487","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001334","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass"...
{"us":9}
null
InChI=1S/C11H19NO/c1-9-5-6-10(11(9,2)3)7-8-12(4)13/h5,8,10H,6-7H2,1-4H3
ARSKYFSHTFNBBX-UHFFFAOYSA-N
CC1=CCC(CC=[N](C)=O)C1(C)C
C11H19NO
null
null
N-methyl-2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanimine oxide
null
null
null
InChI=1S/C18H23ClN4O4S/c1-18(2,3)27-17(25)22(4)23(10-11-7-6-8-12(9-11)26-5)16(24)14-13(19)15(20)21-28-14/h6-9H,10H2,1-5H3,(H2,20,21)
ARSKZMBDNRSNCM-UHFFFAOYSA-N
COC1=CC=CC(CN(N(C)C(=O)OC(C)(C)C)C(=O)C2=C(Cl)C(N)=NS2)=C1
C18H23ClN4O4S
null
null
3-amino-N'-[(tert-butoxy)carbonyl]-4-chloro-N-[(3-methoxyphenyl)methyl]-N'-methyl-1,2-thiazole-5-carbohydrazide
null
null
null
InChI=1S/C55H36N4O/c1-3-13-37(14-4-1)38-25-30-45(31-26-38)59(44-19-5-2-6-20-44)46-32-27-39(28-33-46)41-17-11-18-42(35-41)53-56-54(43-29-34-49-48-22-9-10-24-51(48)60-52(49)36-43)58-55(57-53)50-23-12-16-40-15-7-8-21-47(40)50/h1-36H
ARSLQQWXMOJTHQ-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC(=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C55H36N4O
null
null
N-{[1,1'-biphenyl]-4-yl}-3'-[4-(naphthalen-1-yl)-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazin-2-yl]-N-phenyl-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C63H68N2/c1-39-35-40(2)44(6)59(43(39)5)64(52-28-22-49(23-29-52)61(9,10)11)51-26-19-47(20-27-51)17-18-48-21-33-55-56-34-32-54(38-58(56)63(15,16)57(55)37-48)65(53-30-24-50(25-31-53)62(12,13)14)60-45(7)41(3)36-42(4)46(60)8/h19-38H,1-16H3
ARSMZZREMZHLLG-UHFFFAOYSA-N
CC1=CC(C)=C(C)C(N(C2=CC=C(C=C2)C#CC2=CC=C3C4=CC=C(C=C4C(C)(C)C3=C2)N(C2=CC=C(C=C2)C(C)(C)C)C2=C(C)C(C)=CC(C)=C2C)C2=CC=C(C=C2)C(C)(C)C)=C1C
C63H68N2
null
null
N-(4-tert-butylphenyl)-7-(2-{4-[(4-tert-butylphenyl)(2,3,5,6-tetramethylphenyl)amino]phenyl}ethynyl)-9,9-dimethyl-N-(2,3,5,6-tetramethylphenyl)-9H-fluoren-2-amine
null
null
null
InChI=1S/C24H27NO3/c1-15-9-8-10-16(2)20(15)21-23(28-14-19-11-6-5-7-12-19)22-18(4)27-13-17(3)25(22)24(21)26/h5-12,17-18,22H,13-14H2,1-4H3
ARSNQXFIBNGPMW-UHFFFAOYSA-N
CC1OCC(C)N2C1C(OCC1=CC=CC=C1)=C(C2=O)C1=C(C)C=CC=C1C
C24H27NO3
null
null
8-(benzyloxy)-7-(2,6-dimethylphenyl)-1,4-dimethyl-1H,3H,4H,6H,8aH-pyrrolo[2,1-c][1,4]oxazin-6-one
null
null
null
InChI=1S/C55H47BN4O/c1-53(2,3)32-19-22-35(23-20-32)58-48-36-24-17-30-27-34(55(7,8)9)28-31-18-25-37(45(36)44(30)31)49-47(48)56(46-38-29-33(54(4,5)6)21-26-43(38)61-51(46)58)39-13-12-16-42-50(39)60(49)52-57-40-14-10-11-15-41(40)59(42)52/h10-29H,1-9H3
ARSQUOFNGREGTG-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=C(B3C4=CC=CC5=C4N(C4=NC6=CC=CC=C6N54)C4=C5C=CC6=CC(=CC7=CC=C(C1=C34)C5=C67)C(C)(C)C)C1=CC(=CC=C1O2)C(C)(C)C
C55H47BN4O
null
null
22,35-di-tert-butyl-28-(4-tert-butylphenyl)-26-oxa-3,5,12,28-tetraaza-18-boradodecacyclo[31.6.2.1²,¹⁸.1³,¹³.0⁴,¹².0⁶,¹¹.0¹⁹,²⁷.0²⁰,²⁵.0³⁰,⁴⁰.0³⁷,⁴¹.0¹⁷,⁴³.0²⁹,⁴²]tritetraconta-1,4,6,8,10,13(43),14,16,19(27),20,22,24,29(42),30,32,34,36,38,40-nonadecaene
null
null
null
InChI=1S/C27H34FN3O5S/c1-36-26(32)21-8-12-23(13-9-21)29-27(33)30-24-5-3-15-37(34,35)25(24)18-31-14-2-4-20(17-31)16-19-6-10-22(28)11-7-19/h6-13,20,24-25H,2-5,14-18H2,1H3,(H2,29,30,33)
ARSRAXYDQIXHAR-UHFFFAOYSA-N
COC(=O)C1=CC=C(NC(=O)NC2CCC[S](=O)(=O)C2CN2CCCC(CC3=CC=C(F)C=C3)C2)C=C1
C27H34FN3O5S
null
null
methyl 4-({[2-({3-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,1-dioxo-1λ⁶-thian-3-yl]carbamoyl}amino)benzoate
null
null
null
InChI=1S/C26H27Cl4NO7/c1-17(2)38-26(33)31(34-3)16-18-6-8-19(9-7-18)25(32)37-12-5-4-11-36-24-21(27)14-20(15-22(24)28)35-13-10-23(29)30/h6-10,14-15H,1,4-5,11-13,16H2,2-3H3
ARSXKLGDWASCQM-UHFFFAOYSA-N
CON(CC1=CC=C(C=C1)C(=O)OCCCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl)C(=O)OC(C)=C
C26H27Cl4NO7
null
null
4-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}butyl 4-({methoxy[(prop-1-en-2-yloxy)carbonyl]amino}methyl)benzoate
null
null
null
InChI=1S/C20H18N2O3/c1-14-8-13-18(25-14)19(22-21-17-6-4-3-5-7-17)15-9-11-16(12-10-15)20(23)24-2/h3-13,21H,1-2H3
ARSXYMZRHNDIGQ-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C(=NNC1=CC=CC=C1)C1=CC=C(C)O1
C20H18N2O3
null
null
methyl 4-[(5-methylfuran-2-yl)(2-phenylhydrazin-1-ylidene)methyl]benzoate
null
null
null
InChI=1S/C21H13F10N7O2S/c1-9-17(20(26,27)28)33-38(32-9)14-6-11(19(23,24)25)15(7-12(14)22)40-8-10-13(37-18(39)36(2)34-35-37)4-3-5-16(10)41-21(29,30)31/h3-7H,8H2,1-2H3
ARSZTGFMQPDYEM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(N3N=C(C)C(=N3)C(F)(F)F)C(F)=C2)C(F)(F)F)C(SC(F)(F)F)=CC=C1
C21H13F10N7O2S
null
null
1-[2-({5-fluoro-4-[4-methyl-5-(trifluoromethyl)-2H-1,2,3-triazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H29N9O2S/c1-4-37(5-2)16-19-9-6-7-12-21(19)25-29-14-20(15-30-25)31-26(38)23-22(32-28(33-23)40-3)17-10-8-11-18(13-17)24-34-27(39)36-35-24/h6-15H,4-5,16H2,1-3H3,(H,31,38)(H,32,33)(H2,34,35,36,39)
ARTBHRVAKBXXCM-UHFFFAOYSA-N
CCN(CC)CC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(NC(SC)=N2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=N1
C28H29N9O2S
CCN(CC)CC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(NC(SC)=N2)C2=CC(=CC=C2)C2=NNC(=O)N2)C=N1
null
N-(2-{2-[(diethylamino)methyl]phenyl}pyrimidin-5-yl)-2-(methylsulfanyl)-5-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C23H22Cl3NO3/c1-12-13(2)27-20-16(9-15(10-19(20)26)23(3,4)5)21(12)30-22(28)29-11-14-6-7-17(24)18(25)8-14/h6-10H,11H2,1-5H3
AAAFRAOIRUTLIB-UHFFFAOYSA-N
CC1=NC2=C(C=C(C=C2Cl)C(C)(C)C)C(OC(=O)OCC2=CC(Cl)=C(Cl)C=C2)=C1C
C23H22Cl3NO3
null
null
6-tert-butyl-8-chloro-2,3-dimethylquinolin-4-yl (3,4-dichlorophenyl)methyl carbonate
null
null
null
InChI=1S/C24H22Cl2F2N4O4/c1-4-6-14-7-5-8-18(32-24(33)31(3)29-30-32)16(14)11-34-19-10-17(25)15(9-13(19)2)22-21(26)20(12-35-22)36-23(27)28/h5,7-10,12,23H,4,6,11H2,1-3H3
AAAIUPWLGSURTD-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(Cl)C(OC(F)F)=CO2)C(Cl)=C1
C24H22Cl2F2N4O4
null
null
1-[2-({5-chloro-4-[3-chloro-4-(difluoromethoxy)furan-2-yl]-2-methylphenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19Cl2FN4O2S2/c1-4-12-6-5-7-17(29-22(30)28(2)26-27-29)14(12)11-31-18-9-15(23)13(8-16(18)24)21-19(32-3)10-20(25)33-21/h5-10H,4,11H2,1-3H3
AAANBDUFFADWKB-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C2=C(SC)C=C(F)S2)C(Cl)=C1
C22H19Cl2FN4O2S2
null
null
1-[2-({2,5-dichloro-4-[5-fluoro-3-(methylsulfanyl)thiophen-2-yl]phenoxy}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C37H30FNO4/c1-41-34-19-24-15-16-39(21-28(24)20-35(34)42-2)37(40)27-9-13-31-26(18-27)10-14-33-36(31)32(22-43-33)30-6-4-3-5-25(30)17-23-7-11-29(38)12-8-23/h3-14,18-20,22H,15-17,21H2,1-2H3
AAAOLEPGQAZFSQ-UHFFFAOYSA-N
COC1=C(OC)C=C2CN(CCC2=C1)C(=O)C1=CC=C2C3=C(OC=C3C3=C(CC4=CC=C(F)C=C4)C=CC=C3)C=CC2=C1
C37H30FNO4
COC1=C(OC)C=C2CN(CCC2=C1)C(=O)C1=CC=C2C3=C(OC=C3C3=C(CC4=CC=C(F)C=C4)C=CC=C3)C=CC2=C1
null
2-(1-{2-[(4-fluorophenyl)methyl]phenyl}naphtho[2,1-b]furan-7-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
null
null
null
InChI=1S/C23H17ClF3N3O4/c1-4-30-22(32)19(21(11(2)29-30)33-12(3)31)18-16-9-13(34-23(25,26)27)5-6-14(16)20(24)15-7-8-28-10-17(15)18/h5-10H,4H2,1-3H3
AAAOQOMPMZMGAP-UHFFFAOYSA-N
CCN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C2C=NC=CC2=C(Cl)C2=C1C=C(OC(F)(F)F)C=C2
C23H17ClF3N3O4
null
null
5-[5-chloro-8-(trifluoromethoxy)benzo[g]isoquinolin-10-yl]-1-ethyl-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C10H7NO3S/c12-11(13)10-6-5-9(15-10)4-3-8-2-1-7-14-8/h1-7H
AAAOZEHGGULKON-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(S1)C=CC1=CC=CO1
C10H7NO3S
O=N(=O)C1=CC=C(S1)C=CC1=CC=CO1
null
2-[2-(5-nitrothiophen-2-yl)ethenyl]furan
null
null
null
InChI=1S/C12H14Cl2N2O2S/c1-3-6-19-11(16-18-12(17)15-2)9-5-4-8(13)7-10(9)14/h4-5,7H,3,6H2,1-2H3,(H,15,17)
AAAPVTSCCHCSJW-UHFFFAOYSA-N
CCCSC(=NOC(=O)NC)C1=C(Cl)C=C(Cl)C=C1
C12H14Cl2N2O2S
null
null
[(2,4-dichlorophenyl)(propylsulfanyl)methylidene]amino N-methylcarbamate
null
null
null
InChI=1S/C46H28N2O2/c1-2-12-31(13-3-1)48-41-25-30-11-5-4-10-29(30)24-39(41)35-21-18-33(27-42(35)48)47(32-20-23-45-40(26-32)37-15-7-9-17-44(37)49-45)34-19-22-38-36-14-6-8-16-43(36)50-46(38)28-34/h1-28H
AAASMNNSBTYSKD-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C2C(OC3=CC=CC=C23)=C1)C1=CC=C2C(=C1)N(C1=CC3=CC=CC=C3C=C21)C1=CC=CC=C1
C46H28N2O2
null
null
N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-5-phenyl-5H-benzo[b]carbazol-3-amine
null
null
null
InChI=1S/C23H20Br2N6OS/c24-19-10-20(25)31(29-19)13-21(32)30-8-6-16(7-9-30)23-28-18(14-33-23)22-26-11-17(12-27-22)15-4-2-1-3-5-15/h1-5,10-12,14,16H,6-9,13H2
AAASMRBQYRJXHW-UHFFFAOYSA-N
BrC1=NN(CC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NC=C(C=N2)C2=CC=CC=C2)C(Br)=C1
C23H20Br2N6OS
null
null
2-(3,5-dibromo-1H-pyrazol-1-yl)-1-{4-[4-(5-phenylpyrimidin-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C16H12Br2N6O3S/c17-9-1-2-12-11(3-9)16(25)24(8-21-12)15-13(28(19,26)27)4-10(5-20-15)23-6-14(18)22-7-23/h1-7,21H,8H2,(H2,19,26,27)
AAAWXGGRDYGXEY-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=CC(=C1)N1C=NC(Br)=C1)N1CNC2=CC=C(Br)C=C2C1=O
C16H12Br2N6O3S
null
null
5-(4-bromo-1H-imidazol-1-yl)-2-(6-bromo-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C15H8Br2F3N5O2/c1-7-2-23-14(24-3-7)26-13-10(17)8(16)4-22-12(13)11-9(5-21-6-25-11)27-15(18,19)20/h2-6H,1H3
AAAZHKSQIZNPCX-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(Br)=C2Br)C2=NC=NC=C2OC(F)(F)F)N=C1
C15H8Br2F3N5O2
null
null
4-{4,5-dibromo-3-[(5-methylpyrimidin-2-yl)oxy]pyridin-2-yl}-5-(trifluoromethoxy)pyrimidine
null
null
null
InChI=1S/C48H38N4O6/c1-57-45(53)41-33-44(52(40-31-19-8-20-32-40)48(56)50(37-25-13-5-14-26-37)38-27-15-6-16-28-38)42(46(54)58-2)34-43(41)51(39-29-17-7-18-30-39)47(55)49(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h3-34H,1-2H3
AABAZXPDJUYXAV-UHFFFAOYSA-N
COC(=O)C1=CC(=C(C=C1N(C2=CC=CC=C2)C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC)N(C5=CC=CC=C5)C(=O)N(C6=CC=CC=C6)C7=CC=CC=C7
C48H38N4O6
COC(=O)C1=CC(=C(C=C1N(C2=CC=CC=C2)C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC)N(C5=CC=CC=C5)C(=O)N(C6=CC=CC=C6)C7=CC=CC=C7
dimethyl 2,5-bis[N-(diphenylcarbamoyl)anilino]benzene-1,4-dicarboxylate
1,4-dimethyl 2,5-bis[1-phenyl(diphenylcarbamoyl)amino]benzene-1,4-dicarboxylate
null
null
null
InChI=1S/C20H13F8N7O3S/c1-29-39(36,37)17-14(16-32-7-12(8-33-16)38-9-18(21,22)20(26,27)28)34-13-4-10(2-3-35(13)17)15-30-5-11(6-31-15)19(23,24)25/h2-8,29H,9H2,1H3
AABCJWIJHXPNPS-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=NC=C(C=N1)C(F)(F)F)C1=NC=C(OCC(F)(F)C(F)(F)F)C=N1
C20H13F8N7O3S
null
null
N-methyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C76H129N21O21S3/c1-15-40(10)57(77)71(114)97-58(38(6)7)72(115)85-42(12)61(104)95-54(35-119)70(113)89-47(24-28-120-13)64(107)91-51(33-55(99)100)66(109)84-41(11)60(103)86-45(18-16-26-82-75(78)79)63(106)90-49(30-36(2)3)67(110)92-52(34-56(101)102)69(112)96-59(39(8)9)73(116)93-50(32-43-20-22-44(98)23-21-43)68(111)87...
AABDCLPURRIPAD-XOANRVGDSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(O)=O
C76H129N21O21S3
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylbutanamido]propanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]-3-carboxypropanamido]propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3...
null
null
null
InChI=1S/C43H53N7O5Si/c1-41(2,3)53-39(51)45-24-16-17-25-49-38-35(37(44)46-28-47-38)36(48-49)34-27-29-26-30(22-23-33(29)50(34)40(52)54-42(4,5)6)55-56(43(7,8)9,31-18-12-10-13-19-31)32-20-14-11-15-21-32/h10-15,18-23,26-28H,16-17,24-25H2,1-9H3,(H,45,51)(H2,44,46,47)
AABGEGKRJSYKEI-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCCCN1N=C(C2=CC3=CC(O[Si](C4=CC=CC=C4)(C4=CC=CC=C4)C(C)(C)C)=CC=C3N2C(=O)OC(C)(C)C)C2=C(N)N=CN=C12
C43H53N7O5Si
null
null
tert-butyl 2-[4-amino-1-(4-{[(tert-butoxy)carbonyl]amino}butyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-5-[(tert-butyldiphenylsilyl)oxy]-1H-indole-1-carboxylate
null
null
null
InChI=1S/C22H18BrN5O3S2/c1-27-22(29)28(26-25-27)17-6-4-5-14(11-24)15(17)12-30-18-8-7-13(9-16(18)23)21-19(32-2)10-20(31-21)33-3/h4-10H,12H2,1-3H3
AABHJCHJCLMQEK-UHFFFAOYSA-N
CSC1=CC(SC)=C(O1)C1=CC(Br)=C(OCC2=C(C=CC=C2C#N)N2N=NN(C)C2=O)C=C1
C22H18BrN5O3S2
null
null
2-({4-[3,5-bis(methylsulfanyl)furan-2-yl]-2-bromophenoxy}methyl)-3-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzonitrile
null
null
null
InChI=1S/C35H37FN4O2/c36-30-15-11-26(12-16-30)25-27-19-22-40(23-20-27)24-21-33(28-7-3-1-4-8-28)39-35(42)38-32-17-13-29(14-18-32)34(41)37-31-9-5-2-6-10-31/h1-18,27,33H,19-25H2,(H,37,41)(H2,38,39,42)
AABMCACWCLKQSD-UHFFFAOYSA-N
FC1=CC=C(CC2CCN(CCC(NC(=O)NC3=CC=C(C=C3)C(=O)NC3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1
C35H37FN4O2
null
null
4-{[(3-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-1-phenylpropyl)carbamoyl]amino}-N-phenylbenzamide
null
null
null
InChI=1S/C22H17N/c1-16-10-11-18-14-19(22-9-5-6-12-23-22)15-21(20(18)13-16)17-7-3-2-4-8-17/h2-15H,1H3
AABMSTLACKYHAA-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C=C(C=C2C1=CC=CC=C1)C1=CC=CC=N1
C22H17N
null
null
2-(6-methyl-4-phenylnaphthalen-2-yl)pyridine
null
null
null
InChI=1S/C19H19NO5/c1-23-13-18(19(21)24-2)17-9-4-3-7-15(17)12-25-16-8-5-6-14(10-16)11-20-22/h3-11,13,22H,12H2,1-2H3/b18-13+,20-11+
AABNSRPUPHTTTA-KFBDJGLPSA-N
CO\C=C(\C(=O)OC)C1=C(COC2=CC(\C=N\O)=CC=C2)C=CC=C1
C19H19NO5
null
null
methyl (2E)-2-[2-({3-[(1E)-(hydroxyimino)methyl]phenoxy}methyl)phenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C24H24F6N2O4S/c1-6-32-20(33)18(16(11-31-32)35-21(34)36-22(3,4)5)17-15-10-14(23(25,26)27)8-7-13(15)9-12(2)19(17)37-24(28,29)30/h7-8,10-12H,6,9H2,1-5H3
AABQMYJWFCNNLS-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(SC(F)(F)F)C(C)CC2=CC=C(C=C12)C(F)(F)F
C24H24F6N2O4S
null
null
tert-butyl 1-ethyl-5-[3-methyl-7-(trifluoromethyl)-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl]-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C17H11Cl3F2N2O/c1-8-15(16-12(21)6-10(19)7-13(16)22)17(24(2)23-8)25-14-4-3-9(18)5-11(14)20/h3-7H,1-2H3
AABQRVXSLIKCBI-UHFFFAOYSA-N
CN1N=C(C)C(=C1OC1=C(Cl)C=C(Cl)C=C1)C1=C(F)C=C(Cl)C=C1F
C17H11Cl3F2N2O
null
null
4-(4-chloro-2,6-difluorophenyl)-5-(2,4-dichlorophenoxy)-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C40H40F4N6O3/c1-3-5-29-35-28-9-7-23(45-28)18-50(35)37-31-34(47-39(48-37)52-20-40(12-13-40)19-49-14-10-21(11-15-49)36(43)44)32(42)33(46-38(31)53-29)26-17-24(51)16-22-6-8-27(41)25(4-2)30(22)26/h2,6,8,16-17,23,28-29,35,45,51H,3,5,7,9-15,18-20H2,1H3/t23-,28+,29+,35+/m1/s1
AABUNVLBLBWDQD-ZYQMOKFNSA-N
[H][C@]12CC[C@]([H])(N1)[C@@]1([H])[C@H](CCC)OC3=NC(=C(F)C4=C3C(=NC(OCC3(CN5CCC(CC5)=C(F)F)CC3)=N4)N1C2)C1=CC(O)=CC2=C1C(C#C)=C(F)C=C2
C40H40F4N6O3
null
null
4-[(4R,7S,8S,9S)-17-[(1-{[4-(difluoromethylidene)piperidin-1-yl]methyl}cyclopropyl)methoxy]-14-fluoro-9-propyl-10-oxa-2,12,16,18,20-pentaazapentacyclo[9.7.1.1⁴,⁷.0²,⁸.0¹⁵,¹⁹]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C21H19N3O4/c1-14(2)6-5-9-26-21(13-22)19-16(10-18(25)28-21)7-4-8-17(19)27-20-23-11-15(3)12-24-20/h4,7-8,11-12,14H,9-10H2,1-3H3
AABWGRKPCFLMSB-UHFFFAOYSA-N
CC(C)C#CCOC1(OC(=O)CC2=CC=CC(OC3=NC=C(C)C=N3)=C12)C#N
C21H19N3O4
null
null
1-[(4-methylpent-2-yn-1-yl)oxy]-8-[(5-methylpyrimidin-2-yl)oxy]-3-oxo-3,4-dihydro-1H-2-benzopyran-1-carbonitrile
null
null
null
InChI=1S/C23H26BrN5O4/c1-5-7-15-8-6-9-19(29-23(31)28(4)25-26-29)17(15)13-32-20-11-10-16(12-18(20)24)21-22(30)27(3)14(2)33-21/h6,8-12,14,21H,5,7,13H2,1-4H3
AACICVZICCGUQH-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Br)C=C(C=C1)C1OC(C)N(C)C1=O
C23H26BrN5O4
null
null
1-(2-{[2-bromo-4-(2,3-dimethyl-4-oxo-1,3-oxazolidin-5-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C53H33N7/c1-2-11-35(12-3-1)42-16-8-18-44(55-42)46-26-28-50-52(57-46)40-14-4-6-20-48(40)59(50)38-24-22-34-23-25-39(32-37(34)31-38)60-49-21-7-5-15-41(49)53-51(60)29-27-47(58-53)45-19-9-17-43(56-45)36-13-10-30-54-33-36/h1-33H
AACLPRJYSXCMEN-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=CC=C1)C1=CC=C2N(C3=CC=CC=C3C2=N1)C1=CC2=C(C=C1)C=CC(=C2)N1C2=CC=CC=C2C2=NC(=CC=C12)C1=CC=CC(=N1)C1=CN=CC=C1
C53H33N7
null
null
6-(5-{7-[2-(6-phenylpyridin-2-yl)-5H-pyrido[3,2-b]indol-5-yl]naphthalen-2-yl}-5H-pyrido[3,2-b]indol-2-yl)-2,3'-bipyridine
null
null
null
InChI=1S/C13H15ClN2O2/c14-10-3-1-2-9(8-10)11-16-12(17)13(18-11)4-6-15-7-5-13/h1-3,8,11,15H,4-7H2,(H,16,17)
AACSSVRHKBXTKN-UHFFFAOYSA-N
ClC1=CC=CC(=C1)C1NC(=O)C2(CCNCC2)O1
C13H15ClN2O2
null
null
2-(3-chlorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-4-one
null
null
null
InChI=1S/C26H25Br2N2O11P/c1-3-9-38-21(31)14-30(15-42(35,36)37)26(34)41-25(40-23(32)16(2)10-17-7-5-4-6-8-17)24(33)39-22-19(27)11-18(13-29)12-20(22)28/h4-8,10-12,25H,3,9,14-15H2,1-2H3,(H2,35,36,37)
AACYRHMCOBYVMM-UHFFFAOYSA-N
CCCOC(=O)CN(C[P](O)(O)=O)C(=O)OC(OC(=O)C(C)=CC1=CC=CC=C1)C(=O)OC1=C(Br)C=C(C=C1Br)C#N
C26H25Br2N2O11P
null
null
[({[2-(2,6-dibromo-4-cyanophenoxy)-1-[(2-methyl-3-phenylprop-2-enoyl)oxy]-2-oxoethoxy]carbonyl}(2-oxo-2-propoxyethyl)amino)methyl]phosphonic acid
null
null
null
InChI=1S/C16H17Br2N5O/c1-9(2)13(8-24-14-5-11(17)3-4-12(14)18)22-16-21-7-10(6-19)15(20)23-16/h3-5,7,9,13H,8H2,1-2H3,(H3,20,21,22,23)
AACZTMLQCDOKDR-UHFFFAOYSA-N
CC(C)C(COC1=C(Br)C=CC(Br)=C1)NC1=NC=C(C#N)C(N)=N1
C16H17Br2N5O
null
null
4-amino-2-{[1-(2,5-dibromophenoxy)-3-methylbutan-2-yl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C23H20ClN3O/c1-13-8-9-16(10-14(13)2)22-21-18(6-5-7-20(21)28-4)26-23(27-22)19-12-17(24)11-15(3)25-19/h5-12H,1-4H3
AADFOCGVELDPQK-UHFFFAOYSA-N
COC1=CC=CC2=C1C(=NC(=N2)C1=CC(Cl)=CC(C)=N1)C1=CC(C)=C(C)C=C1
C23H20ClN3O
null
null
2-(4-chloro-6-methylpyridin-2-yl)-4-(3,4-dimethylphenyl)-5-methoxyquinazoline
null
null
null
InChI=1S/C17H17N3O/c1-3-21-17-12(2)19-16(13-8-10-18-11-9-13)14-6-4-5-7-15(14)20-17/h4-11,17,20H,2-3H2,1H3
AADHEWXDAQMBPT-UHFFFAOYSA-N
CCOC1NC2=CC=CC=C2C(=NC1=C)C1=CC=NC=C1
C17H17N3O
null
null
2-ethoxy-3-methylidene-5-(pyridin-4-yl)-2,3-dihydro-1H-1,4-benzodiazepine
null
null
null
InChI=1S/C24H28N2O5/c1-5-24(21(27)25(6-2)23(29)26(7-3)22(24)28)18-13-14-19(20(15-18)30-4)31-16-17-11-9-8-10-12-17/h8-15H,5-7,16H2,1-4H3
AADJODSOIXUDLV-UHFFFAOYSA-N
CCN1C(=O)N(CC)C(=O)C(CC)(C1=O)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
C24H28N2O5
CCN1C(=O)N(CC)C(=O)C(CC)(C1=O)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
null
5-[4-(benzyloxy)-3-methoxyphenyl]-1,3,5-triethyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C22H15F2N3O5S/c23-14-5-1-12(2-6-14)9-25-20(30)16-11-31-19(18(29)17(16)28)21-26-27-22(33-21)32-10-13-3-7-15(24)8-4-13/h1-8,11,29H,9-10H2,(H,25,30)
AADLMNAAIWSNBA-UHFFFAOYSA-N
OC1=C(OC=C(C(=O)NCC2=CC=C(F)C=C2)C1=O)C1=NN=C(OCC2=CC=C(F)C=C2)S1
C22H15F2N3O5S
null
null
6-{5-[(4-fluorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-N-[(4-fluorophenyl)methyl]-5-hydroxy-4-oxo-4H-pyran-3-carboxamide
null
null
null
InChI=1S/C14H8F4N4O/c1-23-8-4-9(15)13(20-6-8)22-11(12(17)21-14(22)18)7-2-3-10(16)19-5-7/h2-6H,1H3
AADLYUXVLARMBF-UHFFFAOYSA-N
COC1=CC(F)=C(N=C1)N1C(F)=NC(F)=C1C1=CN=C(F)C=C1
C14H8F4N4O
COC1=CC(F)=C(N=C1)N1C(F)=NC(F)=C1C1=CN=C(F)C=C1
null
2-[2,4-difluoro-5-(6-fluoropyridin-3-yl)-1H-imidazol-1-yl]-3-fluoro-5-methoxypyridine
null
null
null
InChI=1S/C21H33FN2O2/c1-4-26-17-5-9-21(3,10-6-17)24-11-7-16(8-12-24)23-19-14-15(2)13-18(22)20(19)25/h13-14,16-17,23,25H,4-12H2,1-3H3/t17-,21-
AADMVAVDOAZLHC-CYWCHRQTSA-N
CCO[C@H]1CC[C@@](C)(CC1)N1CCC(CC1)NC1=C(O)C(F)=CC(C)=C1
C21H33FN2O2
null
null
2-fluoro-4-methyl-6-({1-[(1r,4r)-4-ethoxy-1-methylcyclohexyl]piperidin-4-yl}amino)phenol
null
{"wo":1,"ep":1,"us":4}
null
InChI=1S/C17H18F3NO4/c1-8-6-12(22)14(15(23)9(8)2)16(24)10-4-5-13(17(18,19)20)21-11(10)7-25-3/h4-5,8-9,23H,6-7H2,1-3H3
AADOZFQWERSGIN-UHFFFAOYSA-N
COCC1=C(C=CC(=N1)C(F)(F)F)C(=O)C1=C(O)C(C)C(C)CC1=O
C17H18F3NO4
COCC1=C(C=CC(=N1)C(F)(F)F)C(=O)C1=C(O)C(C)C(C)CC1=O
null
3-hydroxy-2-[2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]-4,5-dimethylcyclohex-2-en-1-one
null
null
null
InChI=1S/C22H16BrClN2O2S/c23-15-5-10-19-18(11-15)22(28)26(13-21(27)25-19)12-14-3-1-2-4-20(14)29-17-8-6-16(24)7-9-17/h1-11H,12-13H2,(H,25,27)
AADQQCCGYCXPHY-UHFFFAOYSA-N
ClC1=CC=C(SC2=C(CN3CC(=O)NC4=CC=C(Br)C=C4C3=O)C=CC=C2)C=C1
C22H16BrClN2O2S
null
null
7-bromo-4-({2-[(4-chlorophenyl)sulfanyl]phenyl}methyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
null
null
null
InChI=1S/C19H24N4O2/c1-5-9-15-20-18(21-23(15)13-10-7-6-8-11-13)22-16(24)12-14(17(22)25)19(2,3)4/h6-8,10-12,16,24H,5,9H2,1-4H3
AADQZCCEEJSSTC-UHFFFAOYSA-N
CCCC1=NC(=NN1C1=CC=CC=C1)N1C(O)C=C(C1=O)C(C)(C)C
C19H24N4O2
null
null
3-tert-butyl-5-hydroxy-1-(1-phenyl-5-propyl-1H-1,2,4-triazol-3-yl)-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C11H8ClF3O3/c1-18-10(17)4-9(16)11(12)5-2-7(14)8(15)3-6(5)13/h2-3,11H,4H2,1H3
AADRXFATLFERCB-UHFFFAOYSA-N
COC(=O)CC(=O)C(C1=CC(=C(C=C1F)F)F)Cl
C11H8ClF3O3
COC(=O)CC(=O)C(C1=CC(=C(C=C1F)F)F)Cl
methyl 4-chloro-3-oxo-4-(2,4,5-trifluorophenyl)butanoate
methyl 4-chloro-3-oxo-4-(2,4,5-trifluorophenyl)butanoate
null
{"cn":1}
null
InChI=1S/C22H24F3NO3S/c1-6-21(7-2)18(28)15(17(27)20(4,5)29-21)16-12(3)30-19(26-16)13-9-8-10-14(11-13)22(23,24)25/h8-11,28H,6-7H2,1-5H3
AADSACHSUQSTRH-UHFFFAOYSA-N
CCC1(CC)OC(C)(C)C(=O)C(C2=C(C)SC(=N2)C2=CC(=CC=C2)C(F)(F)F)=C1O
C22H24F3NO3S
CCC1(CC)OC(C)(C)C(=O)C(C2=C(C)SC(=N2)C2=CC(=CC=C2)C(F)(F)F)=C1O
null
6,6-diethyl-5-hydroxy-2,2-dimethyl-4-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C15H11N5O5.C10H6N2O4S/c21-12-8-10(20(24)25)6-7-11(12)16-17-13-14(22)18-19(15(13)23)9-4-2-1-3-5-9;11-12-8-5-4-6-7(10(8)13)2-1-3-9(6)17(14,15)16/h1-8,13,21H,(H,18,22);1-5H,(H,14,15,16)
AADSCMUAWNAXJS-UHFFFAOYSA-N
O[S](=O)(=O)C1=C2C=CC(=[N+]=[N-])C(=O)C2=CC=C1.OC1=C(C=CC(=C1)[N](=O)=O)N=NC1C(=O)NN(C1=O)C1=CC=CC=C1
C25H17N7O9S
OS(=O)(=O)C1=C2C=CC(=[N+]=[N-])C(=O)C2=CC=C1.OC1=C(C=CC(=C1)N(=O)=O)N=NC1C(=O)NN(C1=O)C1=CC=CC=C1
null
4-[2-(2-hydroxy-4-nitrophenyl)diazen-1-yl]-1-phenylpyrazolidine-3,5-dione; 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonic acid
null
null
null
InChI=1S/C22H22FNO5S/c1-14-8-10-16(11-9-14)30(26,27)24-22(17-6-4-5-7-18(17)23)21-19(25)12-15(28-2)13-20(21)29-3/h4-13,22,24-25H,1-3H3/t22-/m0/s1
AAEAHVDBJRFNHU-QFIPXVFZSA-N
COC1=CC(OC)=C([C@@H](N[S](=O)(=O)C2=CC=C(C)C=C2)C2=C(F)C=CC=C2)C(O)=C1
C22H22FNO5S
null
null
N-[(R)-(2-fluorophenyl)(2-hydroxy-4,6-dimethoxyphenyl)methyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H21N3O5S/c1-3-30-22(27)19-14-25(17-10-8-16(9-11-17)24-31(2,28)29)20(12-21(19)26)18-7-5-4-6-15(18)13-23/h4-11,14,20,24H,3,12H2,1-2H3
AAEBGQRYDRNHDQ-UHFFFAOYSA-N
CCOC(=O)C1=CN(C(CC1=O)C1=C(C=CC=C1)C#N)C1=CC=C(N[S](C)(=O)=O)C=C1
C22H21N3O5S
null
null
ethyl 6-(2-cyanophenyl)-1-(4-methanesulfonamidophenyl)-4-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
null
null
null
InChI=1S/C21H19F5N6O4S/c1-5-37(34,35)18-16(28-19-27-14(8-9-31(18)19)11(2)29-36-4)32-17(33)13-10-12(6-7-15(13)30(32)3)20(22,23)21(24,25)26/h6-10H,5H2,1-4H3
AAECDFKFIGDZAB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C(C)=NOC)N1N(C)C2=CC=C(C=C2C1=O)C(F)(F)C(F)(F)F
C21H19F5N6O4S
null
null
2-[3-(ethanesulfonyl)-7-[1-(methoxyimino)ethyl]imidazo[1,2-a]pyrimidin-2-yl]-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indazol-3-one
null
null
null
InChI=1S/C38H42N4O6S/c1-41(2)32(43)23-42-29-21-26(13-16-28(29)34(25-9-5-4-6-10-25)35(42)31-11-7-20-49-31)36(46)40-38(18-8-19-38)37(47)39-27-15-12-24(14-17-33(44)45)30(22-27)48-3/h7,11-17,20-22,25H,4-6,8-10,18-19,23H2,1-3H3,(H,39,47)(H,40,46)(H,44,45)/b17-14+
AAECFJZEOPRBOS-SAPNQHFASA-N
COC1=C(\C=C\C(O)=O)C=CC(NC(=O)C2(CCC2)NC(=O)C2=CC=C3C(=C2)N(CC(=O)N(C)C)C(C2=CC=CS2)=C3C2CCCCC2)=C1
C38H42N4O6S
COC1=C(C=CC(O)=O)C=CC(NC(=O)C2(CCC2)NC(=O)C2=CC=C3C(=C2)N(CC(=O)N(C)C)C(C2=CC=CS2)=C3C2CCCCC2)=C1
null
(2E)-3-[4-(1-{3-cyclohexyl-1-[(dimethylcarbamoyl)methyl]-2-(thiophen-2-yl)-1H-indole-6-amido}cyclobutaneamido)-2-methoxyphenyl]prop-2-enoic acid
null
null
null
InChI=1S/C25H34Cl2N12O4/c1-25(2,13-34-15-32(3)23(30-38(40)41)36(17-34)11-19-5-7-21(26)28-9-19)14-35-16-33(4)24(31-39(42)43)37(18-35)12-20-6-8-22(27)29-10-20/h5-10H,11-18H2,1-4H3/b30-23-,31-24-
AAEOFPZHSGUBDZ-WTMPVAMOSA-N
CN1CN(CC(C)(C)CN2CN(C)\C(=N\[N](=O)=O)N(CC3=CN=C(Cl)C=C3)C2)CN(CC2=CN=C(Cl)C=C2)\C1=N/[N](=O)=O
C25H34Cl2N12O4
null
null
(2Z)-1-[(6-chloropyridin-3-yl)methyl]-5-{3-[(4Z)-3-[(6-chloropyridin-3-yl)methyl]-5-methyl-4-(nitroimino)-1,3,5-triazinan-1-yl]-2,2-dimethylpropyl}-3-methyl-N-nitro-1,3,5-triazinan-2-imine
null
null
null
InChI=1S/C66H43NO/c1-3-16-44(17-4-1)57-38-39-58(60-27-14-13-26-59(57)60)47-32-36-53(37-33-47)67(64-29-15-28-61-63-41-48-20-7-8-21-49(48)43-65(63)68-66(61)64)52-34-30-46(31-35-52)54-23-11-12-25-56(54)51-40-50-22-9-10-24-55(50)62(42-51)45-18-5-2-6-19-45/h1-43H
AAEQFDWXWMJPGQ-UHFFFAOYSA-N
O1C2=CC3=CC=CC=C3C=C2C2=CC=CC(N(C3=CC=C(C=C3)C3=CC=C(C4=CC=CC=C4)C4=C3C=CC=C4)C3=CC=C(C=C3)C3=C(C=CC=C3)C3=CC4=C(C=CC=C4)C(=C3)C3=CC=CC=C3)=C12
C66H43NO
O1C2=CC3=CC=CC=C3C=C2C2=CC=CC(N(C3=CC=C(C=C3)C3=CC=C(C4=CC=CC=C4)C4=C3C=CC=C4)C3=CC=C(C=C3)C3=C(C=CC=C3)C3=CC4=C(C=CC=C4)C(=C3)C3=CC=CC=C3)=C12
null
N-[4-(4-phenylnaphthalen-1-yl)phenyl]-N-[2'-(4-phenylnaphthalen-2-yl)-[1,1'-biphenyl]-4-yl]-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-amine
null
null
null
InChI=1S/C34H25F8N5OS2/c35-34(36,37)28-15-13-21-6-1-3-10-27(21)32(28)47-31(48)20-49-33(47)44-43-30-11-4-2-7-22-18-23(12-14-26(22)30)29-16-17-46(45-29)24-8-5-9-25(19-24)50(38,39,40,41)42/h1,3,5-6,8-10,12-19H,2,4,7,11,20H2
AAEUOGNIIJUWSI-UHFFFAOYSA-N
FC(F)(F)C1=C(N2C(=O)CSC2=NN=C2CCCCC3=CC(=CC=C23)C2=NN(C=C2)C2=CC(=CC=C2)[S](F)(F)(F)(F)F)C2=C(C=CC=C2)C=C1
C34H25F8N5OS2
null
null
2-[2-(2-{1-[3-(pentafluoro-λ⁶-sulfanyl)phenyl]-1H-pyrazol-3-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene)hydrazin-1-ylidene]-3-[2-(trifluoromethyl)naphthalen-1-yl]-1,3-thiazolidin-4-one
null
null
null
InChI=1S/C24H23F2N5O3S/c1-15-4-7-31-21(11-17-14-30(8-9-34-17)16-2-5-28-6-3-16)24(29-22(31)10-15)23-19(25)12-18(13-20(23)26)35(27,32)33/h2-7,10,12-13,17H,8-9,11,14H2,1H3,(H2,27,32,33)/t17-/m0/s1
AAEXKEQOLSXTGQ-KRWDZBQOSA-N
CC1=CC2=NC(=C(C[C@H]3CN(CCO3)C3=CC=NC=C3)N2C=C1)C1=C(F)C=C(C=C1F)[S](N)(=O)=O
C24H23F2N5O3S
null
null
3,5-difluoro-4-(7-methyl-3-{[(2S)-4-(pyridin-4-yl)morpholin-2-yl]methyl}imidazo[1,2-a]pyridin-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C94H176N24O19S/c1-51(2)44-70(88(131)101-58(15)77(100)120)117-86(129)67(35-25-30-41-98)109-93(136)75(49-56(11)12)113-79(122)60(17)103-83(126)69(37-43-138-21)111-85(128)66(34-24-29-40-97)108-92(135)74(48-55(9)10)112-78(121)59(16)102-82(125)65(33-23-28-39-96)107-91(134)73(47-54(7)8)114-80(123)62(19)105-90(133)72(...
AAFAVHOJEIBSBX-QLASEHNHSA-N
CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)...
C94H176N24O19S
null
null
(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-(methylsul...
null
null
null
InChI=1S/C22H26N2O4S2.2ClH/c25-29(26,17-15-23-11-3-1-4-12-23)19-21-7-9-22(10-8-21)20-30(27,28)18-16-24-13-5-2-6-14-24;;/h1-14H,15-20H2;2*1H/q+2;;/p-2
AAFCRZPUXZFBTF-UHFFFAOYSA-L
[Cl-].[Cl-].O=[S](=O)(CC[N+]1=CC=CC=C1)CC1=CC=C(C[S](=O)(=O)CC[N+]2=CC=CC=C2)C=C1
C22H26Cl2N2O4S2
null
null
1-{2-[(4-{[2-(pyridin-1-ium-1-yl)ethanesulfonyl]methyl}phenyl)methanesulfonyl]ethyl}pyridin-1-ium dichloride
null
null
null
InChI=1S/C35H40ClF2N3O4/c36-28-14-8-25(9-15-28)24-6-12-27(13-7-24)35(37,38)32(34(44)41-20-18-29(39)19-21-41)40-33(43)31(42)26-10-16-30(17-11-26)45-22-23-4-2-1-3-5-23/h6-17,23,29,31-32,42H,1-5,18-22,39H2,(H,40,43)/t31-,32-/m0/s1
AAFHRIFSKJSXJJ-ACHIHNKUSA-N
C1CCC(CC1)COC2=CC=C(C=C2)[C@@H](C(=O)N[C@@H](C(=O)N3CCC(CC3)N)C(C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)(F)F)O
C35H40ClF2N3O4
C1CCC(CC1)COC2=CC=C(C=C2)C(C(=O)NC(C(=O)N3CCC(CC3)N)C(C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)(F)F)O
(2S)-N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-[4-(cyclohexylmethoxy)phenyl]-2-hydroxyacetamide
(2S)-N-[(2S)-3-(4-aminopiperidin-1-yl)-1-{4'-chloro-[1,1'-biphenyl]-4-yl}-1,1-difluoro-3-oxopropan-2-yl]-2-[4-(cyclohexylmethoxy)phenyl]-2-hydroxyacetamide
null
null
null
InChI=1S/C27H31FO3/c1-16-11-21(19-7-6-8-22(28)13-19)12-17(2)26(16)27-23(29)14-20(15-24(27)30)18(3)25-9-4-5-10-31-25/h6-8,11-13,18,20,25,29H,4-5,9-10,14-15H2,1-3H3
AAFIKVJDFSISDD-UHFFFAOYSA-N
CC(C1CC(O)=C(C(=O)C1)C1=C(C)C=C(C=C1C)C1=CC(F)=CC=C1)C1CCCCO1
C27H31FO3
null
null
2-{3'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-3-hydroxy-5-[1-(oxan-2-yl)ethyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C20H21BrN4O3/c1-6-28-24-12(3)15-8-7-13(20(26)27-5)18(22-15)19-23-16-9-11(2)14(21)10-17(16)25(19)4/h7-10H,6H2,1-5H3
AAFKLKLDSDVYIX-UHFFFAOYSA-N
CCON=C(C)C1=NC(C2=NC3=CC(C)=C(Br)C=C3N2C)=C(C=C1)C(=O)OC
C20H21BrN4O3
null
null
methyl 2-(6-bromo-1,5-dimethyl-1H-1,3-benzodiazol-2-yl)-6-[1-(ethoxyimino)ethyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C17H21ClN2O3/c18-13-5-7-14(8-6-13)23-12-16(21)20-11-3-4-15(20)17(22)19-9-1-2-10-19/h5-8,15H,1-4,9-12H2/t15-/m0/s1
AAFLPELFPRKSQU-HNNXBMFYSA-N
ClC1=CC=C(OCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)C=C1
C17H21ClN2O3
ClC1=CC=C(OCC(=O)N2CCCC2C(=O)N2CCCC2)C=C1
null
2-(4-chlorophenoxy)-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C21H20F2N4O3/c1-4-29-20(28)21(2,3)30-15-7-5-6-14(10-15)11-16(22)19-17(23)12-24-13-18(19)27-25-8-9-26-27/h5-13H,4H2,1-3H3
AAFNXEZMNBQRTF-UHFFFAOYSA-N
CCOC(=O)C(C)(C)OC1=CC=CC(C=C(F)C2=C(F)C=NC=C2N2N=CC=N2)=C1
C21H20F2N4O3
null
null
ethyl 2-(3-{2-fluoro-2-[3-fluoro-5-(2H-1,2,3-triazol-2-yl)pyridin-4-yl]ethenyl}phenoxy)-2-methylpropanoate
null
null
null
InChI=1S/C22H24F5NS/c1-13-10-15(19(3,4)5)6-7-16(13)20(8-9-29-20)18-14(2)11-28-12-17(18)21(23,24)22(25,26)27/h6-7,10-12H,8-9H2,1-5H3
AAFRWCQZIJQWKR-UHFFFAOYSA-N
CC1=C(C(=CN=C1)C(F)(F)C(F)(F)F)C1(CCS1)C1=C(C)C=C(C=C1)C(C)(C)C
C22H24F5NS
null
null
4-[2-(4-tert-butyl-2-methylphenyl)thietan-2-yl]-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine
null
null
null
InChI=1S/C16H26O2Si/c1-6-19(7-2,8-3)15(16(17)18-5)14-11-9-13(4)10-12-14/h9-12,15H,6-8H2,1-5H3/i15D
AAFTVQJQNFINJI-RWFJLFJASA-N
[2H]C(C(=O)OC)(C1=CC=C(C)C=C1)[Si](CC)(CC)CC
C16H26O2Si
null
null
methyl 2-(4-methylphenyl)-2-(triethylsilyl)(²H)acetate
null
null
null
InChI=1S/C25H31FN8O/c1-16-14-19(3-5-22(16)32-10-12-34(13-11-32)25(29)30)31-23(35)18-2-4-20(21(26)15-18)17-6-8-33(9-7-17)24(27)28/h2-6,14-15H,7-13H2,1H3,(H3,27,28)(H3,29,30)(H,31,35)
AAFZKKSQCGGGCB-UHFFFAOYSA-N
CC1=C(C=CC(NC(=O)C2=CC(F)=C(C=C2)C2=CCN(CC2)C(N)=N)=C1)N1CCN(CC1)C(N)=N
C25H31FN8O
CC1=C(C=CC(=C1)NC(=O)C2=CC(=C(C=C2)C3=CCN(CC3)C(=N)N)F)N4CCN(CC4)C(=N)N
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(4-carbamimidoylpiperazin-1-yl)-3-methylphenyl]-3-fluorobenzamide
4-(1-carbamimidoyl-1,2,3,6-tetrahydropyridin-4-yl)-N-[4-(4-carbamimidoylpiperazin-1-yl)-3-methylphenyl]-3-fluorobenzamide
null
null
null
InChI=1S/C15H12ClN5O2S/c1-20-14(13-4-2-3-7-17-13)18-19-15(20)24-9-10-5-6-11(21(22)23)8-12(10)16/h2-8H,9H2,1H3
AAGIEZFOXLMYLL-UHFFFAOYSA-N
CN1C(SCC2=C(Cl)C=C(C=C2)[N](=O)=O)=NN=C1C1=CC=CC=N1
C15H12ClN5O2S
null
null
2-(5-{[(2-chloro-4-nitrophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)pyridine
null
null
null
InChI=1S/C18H29NO3.ClH/c1-7-19(8-2)9-10-21-18-11-14(5)17(22-15(6)20)12-16(18)13(3)4;/h11-13H,7-10H2,1-6H3;1H
AAGNQYZQAMBUTD-UHFFFAOYSA-N
Cl.CCN(CC)CCOC1=C(C=C(OC(C)=O)C(C)=C1)C(C)C
C18H30ClNO3
null
null
4-[2-(diethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate hydrochloride
null
null
null
InChI=1S/C28H26ClN3O4/c1-35-26-24-22(14-20(15-30)31-26)36-28(18-8-10-19(29)11-9-18)23(17-6-3-2-4-7-17)25(32-12-5-13-32)21(16-33)27(24,28)34/h2-4,6-11,14,21,23,25,33-34H,5,12-13,16H2,1H3/t21-,23+,25-,27+,28-/m0/s1
AAGODDUEXDBTFC-PALYCXEYSA-N
COC1=C2C(O[C@]3([C@@H]([C@H]([C@H](CO)[C@@]23O)N2CCC2)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(=N1)C#N
C28H26ClN3O4
null
null
(2R,3R,4R,5R,6R)-4-(azetidin-1-yl)-6-(4-chlorophenyl)-2-hydroxy-3-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23-,25+/m1/s1/i18+2
AAGOOGMSOHOVSE-YNWLXPJSSA-N
[H][C@@]12CC[C@@H](OC(=O)C3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])C3=CC=[14C](O)C=C3CC[C@@]21[H]
C25H28O3
null
null
(1R,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl(7-¹⁴C)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl benzoate
null
null
null
InChI=1S/C75H116N18O24S2/c1-11-38(8)61(73(114)80-31-55(97)82-46(75(116)117)23-24-57(99)100)93-69(110)48(27-41-15-19-43(94)20-16-41)83-56(98)32-79-72(113)59(36(4)5)92-74(115)60(37(6)7)91-71(112)53(34-119)90-67(108)50(29-54(78)96)87-70(111)52(33-118)89-63(104)40(10)81-65(106)49(28-42-17-21-44(95)22-18-42)86-64(105)45(14-...
AAGPGVHXFMCXRS-PBIWJWFNSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
C75H116N18O24S2
null
null
(2S)-2-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-3-carboxypropanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]propanamido]-3-sulfanylpropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-meth...
null
null
null
InChI=1S/3C6H5N2O2.O.Ta/c3*9-7-8(10)6-4-2-1-3-5-6;;/h3*1-5H;;/q3*-1;;+3
AAGPMTUIGQBWEY-UHFFFAOYSA-N
O=[Ta+3]12345[O-]N(N=[O]1)C1=CC=CC=C1.[O-]2N(N=[O]3)C1=CC=CC=C1.[O-]4N(N=[O]5)C1=CC=CC=C1
C18H15N6O7Ta
null
null
5-oxo-2,7,11-triphenyl-1λ³-oxa-4λ³-oxa-6λ³-oxa-9λ³-oxa-10λ³-oxa-13λ³-oxa-2,3,7,8,11,12-hexaaza-5-tantalaspiro[4.4⁵.4⁵]trideca-3,8,12-triene-5,5,5-tris(ylium)-1,6,10-triide
null
null
null
InChI=1S/C94H107N13O16/c1-9-74(65-19-12-10-13-20-65)85(68-34-41-73(42-35-68)123-58-63-25-37-71(38-26-63)100-90(114)77(23-18-47-99-94(96)118)101-91(115)86(60(2)3)102-81(108)24-14-11-17-49-105-82(109)45-46-83(105)110)67-32-39-72(40-33-67)122-52-50-104(7)84(111)59-121-54-53-120-51-48-98-89(113)69-28-30-70(31-29-69)92(116)...
AAGUYPGVVXJDLD-IIIOYBQMSA-N
CCC(=C(C1=CC=C(C=C1)OCCN(C)C(=O)COCCOCCNC(=O)C2=CC=C(C=C2)C(=O)N3[C@H]([C@@H](C(=O)N(C4=C3C=C(C=C4)C#N)CC5=C(C=CC6=CC=CC=C65)OC)NC(=O)[C@H](C)NC)C)C7=CC=C(C=C7)OCC8=CC=C(C=C8)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O)C1=CC=CC=C1
C94H107N13O16
CCC(=C(C1=CC=C(C=C1)OCCN(C)C(=O)COCCOCCNC(=O)C2=CC=C(C=C2)C(=O)N3C(C(C(=O)N(C4=C3C=C(C=C4)C#N)CC5=C(C=CC6=CC=CC=C65)OC)NC(=O)C(C)NC)C)C7=CC=C(C=C7)OCC8=CC=C(C=C8)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O)C1=CC=CC=C1
N-[2-[2-[2-[2-[4-[1-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethyl]-4-[(3S,4S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-3-[[(2S)-2-(methy...
N-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-[(4-{[4-(1-{4-[2-(2-{2-[2-({4-[(2S,3S)-8-cyano-5-[(2-methoxynaphthalen-1-yl)methyl]-2-methyl-3-[(2S)-2-(methylamino)propanamido]-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbonyl]phenyl}formamido)ethoxy]ethoxy}-N-methylacetamido)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenoxy]...
null
null
null
InChI=1S/C35H41N3O4/c1-36-18-23-13-14-24(19-36)38(23)34(40)35-17-27(35)31-26(10-7-11-29(31)41-2)32-30(21-8-5-4-6-9-21)25-15-12-22(33(39)42-3)16-28(25)37(32)20-35/h7,10-12,15-16,21,23-24,27H,4-6,8-9,13-14,17-20H2,1-3H3
AAGXLKNGVSUMIG-UHFFFAOYSA-N
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC=C5OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)OC)C8CCCCC8
C35H41N3O4
CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC=C5OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)OC)C8CCCCC8
methyl 19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
methyl 19-cyclohexyl-6-methoxy-10-{3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl}-12-azapentacyclo[10.7.0.0²,⁷.0⁸,¹⁰.0¹³,¹⁸]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxylate
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{"wo":1,"us":9}
null
InChI=1S/C19H12ClN5O3S/c20-12-8-22-4-3-13(12)25-14(18-23-5-6-29-18)9-24-15(19(25)28)17(27)11(7-21)16(26)10-1-2-10/h3-6,8-10,26H,1-2H2
AAGZPAUDXKGPMR-UHFFFAOYSA-N
OC(C1CC1)=C(C#N)C(=O)C1=NC=C(N(C1=O)C1=CC=NC=C1Cl)C1=NC=CS1
C19H12ClN5O3S
null
null
2-[4-(3-chloropyridin-4-yl)-3-oxo-5-(1,3-thiazol-2-yl)-3,4-dihydropyrazine-2-carbonyl]-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C18H14ClF3N4O/c19-13-5-6-14(24-9-13)11-27-25-17(10-26-8-7-23-12-26)15-3-1-2-4-16(15)18(20,21)22/h1-9,12H,10-11H2
AAHFEDAJKDZZSP-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(CN1C=CN=C1)=NOCC1=CC=C(Cl)C=N1
C18H14ClF3N4O
null
null
[(5-chloropyridin-2-yl)methoxy][2-(1H-imidazol-1-yl)-1-[2-(trifluoromethyl)phenyl]ethylidene]amine
null
null
null
InChI=1S/2C4H8O2.ClH.2Li/c2*1-2-6-4-3-5-1;;;/h2*1-4H2;1H;;/q;;;2*+1/p-1
AAHLCUUVUBJUTK-UHFFFAOYSA-M
[Li+]1[Cl-][Li+]([O]2CCOCC2)[O]2CC[O]1CC2
C8H16ClLi2O4
null
null
4-(1λ³,4-dioxan-1-yl)-3-chlora-1λ³,5λ³-dioxa-2,4-dilithabicyclo[3.2.2]nonane-2,4-bis(ylium)-3-uide
null
null
null
InChI=1S/C22H37PSi3/c1-22(2,3)26(20-16-12-10-13-17-20,21-18-14-11-15-19-21)23(24(4,5)6)25(7,8)9/h10-19H,1-9H3
AAHLLGOMLJARIP-UHFFFAOYSA-N
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)P([Si](C)(C)C)[Si](C)(C)C
C22H37PSi3
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)P([Si](C)(C)C)[Si](C)(C)C
[tert-butyl(diphenyl)silyl]-bis(trimethylsilyl)phosphane
(tert-butyldiphenylsilyl)bis(trimethylsilyl)phosphane
null
null
null
InChI=1S/2C12H21N.Mn/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;/h2*7-8,13H,1-6H3;
AAHUMMVNUQQDHH-UHFFFAOYSA-N
[Mn].CC(C)(C)C1=CC=C(N1)C(C)(C)C |c:6,t:4,(4.08,,;.56,4.21,;1.33,2.87,;,2.1,;2.1,1.54,;2.67,3.64,;2.83,5.18,;4.33,5.5,;5.1,4.16,;4.07,3.02,;6.64,4,;6.48,2.47,;8.17,3.84,;6.8,5.53,)|
C24H42MnN2
null
null
bis(2,5-di-tert-butyl-1H-pyrrole) manganese
null
null
null
InChI=1S/C22H21F3N2O3/c1-3-13-8-10-14(11-9-13)19(28)15-12-27(2)21(30)18(15)20(29)26-17-7-5-4-6-16(17)22(23,24)25/h4-11,15,18H,3,12H2,1-2H3,(H,26,29)
AAHXOORSPMEDNV-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(=O)C1CN(C)C(=O)C1C(=O)NC1=C(C=CC=C1)C(F)(F)F
C22H21F3N2O3
null
null
4-(4-ethylbenzoyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
null
null
null