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chemical-structure

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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/C65H99N23O24S4/c1-4-28(2)49-62(110)83-38(50(68)98)23-113-114-24-39(75-45(91)20-66)57(105)85-41-26-116-115-25-40(84-52(100)31(8-5-13-72-65(69)70)76-60(108)42-9-7-15-88(42)64(112)36(19-48(96)97)81-56(104)37(22-89)82-59(41)107)58(106)79-33(17-44(67)90)54(102)74-29(3)51(99)78-34(18-47(94)95)55(103)80-35(16-30-21-7...
BTPACWGWOLBUQP-NNGFCVRPSA-N
[H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N2CCC[C@@]2([H])C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)N1)C(N)=O
C65H99N23O24S4
null
null
3-[(1R,4S,7S,10S,13S,19S,22S,25S,28R,33R,36R,39S,42S,48S,51S)-33-(2-aminoacetamido)-25-[(2S)-butan-2-yl]-51-(3-carbamimidamidopropyl)-28-carbamoyl-4-(carbamoylmethyl)-10,42-bis(carboxymethyl)-39-(hydroxymethyl)-13-[(1H-imidazol-5-yl)methyl]-7-methyl-2,5,8,11,14,20,23,26,34,37,40,43,49,52-tetradecaoxo-30,31,55,56-tetrat...
null
null
null
InChI=1S/C47H73N13O16S2/c1-23(2)14-31(44(73)58-33(21-77)41(70)53-18-36(64)51-17-35(63)52-19-38(67)68)56-42(71)29(10-6-7-13-48)55-47(76)39(24(3)62)60-46(75)34(22-78)59-43(72)30(11-12-37(65)66)54-45(74)32(20-61)57-40(69)27(49)15-25-16-50-28-9-5-4-8-26(25)28/h4-5,8-9,16,23-24,27,29-34,39,50,61-62,77-78H,6-7,10-15,17-22,48...
BTPHYORTYCVDKF-QBAJAFAYSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(O)=O
C47H73N13O16S2
null
null
(4S)-4-{[(1R)-1-{[(1S,2R)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-{[({[(carboxymethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropan...
null
null
null
InChI=1S/C54H36N2OSi/c1-3-18-39(19-4-1)58(40-20-5-2-6-21-40,53-32-16-27-46-45-26-10-14-31-52(45)57-54(46)53)41-22-15-17-37(35-41)55-50-30-13-9-25-44(50)47-36-38(33-34-51(47)55)56-48-28-11-7-23-42(48)43-24-8-12-29-49(43)56/h1-36H
BTPQWUWRGAIENJ-UHFFFAOYSA-N
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC(=C3)N4C5=C(C=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C94)C1=CC=CC2=C1OC1=CC=CC=C21
C54H36N2OSi
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC(=C3)N4C5=C(C=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C94)C1=CC=CC2=C1OC1=CC=CC=C21
[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-dibenzofuran-4-yl-diphenylsilane
9-[3-({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}diphenylsilyl)phenyl]-9H-3,9'-bicarbazole
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000210","CHEMONTID:0002334","CHEMONTID:0002497","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0004139","CHEMONTID:0003194","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents...
null
null
InChI=1S/C17H22N6O/c1-3-8-19-13(24)7-5-10-23-11(2)21-15-16(23)14-12(22-17(15)18)6-4-9-20-14/h4,6,9H,3,5,7-8,10H2,1-2H3,(H2,18,22)(H,19,24)
BTPQYNLGEITLPJ-UHFFFAOYSA-N
CCCNC(=O)CCCN1C(C)=NC2=C1C1=NC=CC=C1N=C2N
C17H22N6O
null
null
4-{4-amino-2-methyl-1H-imidazo[4,5-c]1,5-naphthyridin-1-yl}-N-propylbutanamide
null
null
null
InChI=1S/C28H42N6O4S2.C16H36N.C2H4O2/c1-11(2)17-23(35)31-19(13(5)6)27-34-22(16(10)40-27)26(38)30-18(12(3)4)24(36)32-20(14(7)8)28-33-21(15(9)39-28)25(37)29-17;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h11-14,17-20H,1-10H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36);5-16H2,1-4H3;1H3,(H,3,4)/q;+1;/p-1/t17-,18-,19-,20-;;/...
BTPRABPLOXGXBW-WMRUPOIPSA-M
CC([O-])=O.CCCC[N+](CCCC)(CCCC)CCCC.CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(C)SC(=N2)[C@@H](NC(=O)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)C(C)C)C(C)C
C46H81N7O6S2
CC([O-])=O.CCCC[N+](CCCC)(CCCC)CCCC.CC(C)C1NC(=O)C(NC(=O)C2=C(C)SC(=N2)C(NC(=O)C(NC(=O)C2=C(C)SC1=N2)C(C)C)C(C)C)C(C)C
null
(4S,7S,14S,17S)-10,20-dimethyl-4,7,14,17-tetrakis(propan-2-yl)-9,19-dithia-3,6,13,16,21,22-hexaazatricyclo[16.2.1.1⁸,¹¹]docosa-1(20),8(22),10,18(21)-tetraene-2,5,12,15-tetrone tetrabutylazanium acetate
null
null
null
InChI=1S/C24H30FN7O7S2/c1-5-27-14-23(33)31(2)16-6-8-19(18(25)11-16)29-24(34)21-10-15(13-28-40(4,35)36)30-32(21)20-9-7-17(39-3)12-22(20)41(26,37)38/h6-12,27-28H,5,13-14H2,1-4H3,(H,29,34)(H2,26,37,38)
BTPRSQULLPBGOK-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(CN[S](C)(=O)=O)=NN2C2=C(C=C(OC)C=C2)[S](N)(=O)=O)C=C1
C24H30FN7O7S2
CCNCC(=O)N(C)C1=CC(F)=C(NC(=O)C2=CC(CNS(C)(=O)=O)=NN2C2=C(C=C(OC)C=C2)S(N)(=O)=O)C=C1
null
N-{4-[2-(ethylamino)-N-methylacetamido]-2-fluorophenyl}-3-(methanesulfonamidomethyl)-1-(4-methoxy-2-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C15H12ClF3N2O2S/c16-7-4-20-15(21-5-7)23-11-2-8(17)1-9-10(22)3-12(14(9)11)24-6-13(18)19/h1-2,4-5,10,12-13,22H,3,6H2
BTPXDGBVUYYQBU-UHFFFAOYSA-N
OC1CC(SCC(F)F)C2=C(OC3=NC=C(Cl)C=N3)C=C(F)C=C12
C15H12ClF3N2O2S
OC1CC(SCC(F)F)C2=C(OC3=NC=C(Cl)C=N3)C=C(F)C=C12
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-[(2,2-difluoroethyl)sulfanyl]-6-fluoro-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C22H23ClN6O3S/c1-5-32-19-8-6-7-18(29-22(30)28(3)25-26-29)15(19)13-33-21-12-16(23)14(11-20(21)31-4)17-9-10-24-27(17)2/h6-12H,5,13H2,1-4H3
BTPYCURVIPAAJI-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(OC)C=C(C2=CC=NN2C)C(Cl)=C1
C22H23ClN6O3S
null
null
1-[2-({[5-chloro-2-methoxy-4-(1-methyl-1H-pyrazol-5-yl)phenyl]sulfanyl}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H32ClN7O3/c1-19(2)35-18-30(41)38(4)25-10-9-22(26(32)15-25)13-29(40)28-14-24(17-36-31(42)34-3)37-39(28)27-12-21-8-6-5-7-20(21)11-23(27)16-33/h5-12,14-15,19,35H,13,17-18H2,1-4H3,(H2,34,36,42)
BTQCMXGUECJUFU-UHFFFAOYSA-N
CNC(=O)NCC1=NN(C(=C1)C(=O)CC1=C(Cl)C=C(C=C1)N(C)C(=O)CNC(C)C)C1=CC2=C(C=CC=C2)C=C1C#N
C31H32ClN7O3
null
null
N-(3-chloro-4-{2-[1-(3-cyanonaphthalen-2-yl)-3-{[(methylcarbamoyl)amino]methyl}-1H-pyrazol-5-yl]-2-oxoethyl}phenyl)-N-methyl-2-[(propan-2-yl)amino]acetamide
null
null
null
InChI=1S/C8H6F3N3S/c9-8(10,11)7-4-14(13-12-7)3-6-1-2-15-5-6/h1-2,4-5H,3H2
BTQFXIONKNCEAI-UHFFFAOYSA-N
FC(F)(F)C1=CN(CC2=CSC=C2)N=N1
C8H6F3N3S
null
null
1-[(thiophen-3-yl)methyl]-4-(trifluoromethyl)-1H-1,2,3-triazole
null
null
null
InChI=1S/C15H26N2O7/c1-4-17-9-10(19)8(16-3)11(20)13-12(9)24-15(21)7(18)5-6(2)22-14(15)23-13/h6,8-14,16-17,19-21H,4-5H2,1-3H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1
BTQJLAARNUOBEH-XLBYJKOOSA-N
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NCC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
C15H26N2O7
[H]C12OC(C)CC(=O)C1(O)OC1([H])C(NCC)C(O)C(NC)C(O)C1([H])O2
null
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-11-(ethylamino)-8,12,14-trihydroxy-5-methyl-13-(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one
null
null
null
InChI=1S/C22H15Cl2FN4O3/c1-2-28-21(31)14(11-27-28)19(30)13-10-26-20(12-6-3-4-9-17(12)25)29(22(13)32)18-15(23)7-5-8-16(18)24/h3-11,31H,2H2,1H3
BTQJOFUKFMEVKJ-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=CN=C(N(C2=O)C2=C(Cl)C=CC=C2Cl)C2=C(F)C=CC=C2)=C1O
C22H15Cl2FN4O3
null
null
3-(2,6-dichlorophenyl)-5-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-2-(2-fluorophenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C14H13BrCl2F3N3O3S/c1-5(9(26-3)7-8(16)12(17)27-11(7)15)23(25)13(24)6-4-22(2)21-10(6)14(18,19)20/h4-5,9,25H,1-3H3
BTQMPGXATNCXJS-UHFFFAOYSA-N
COC(C(C)N(O)C(=O)C1=CN(C)N=C1C(F)(F)F)C1=C(Br)SC(Cl)=C1Cl
C14H13BrCl2F3N3O3S
null
null
N-[1-(2-bromo-4,5-dichlorothiophen-3-yl)-1-methoxypropan-2-yl]-N-hydroxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C22H27N7O4/c1-5-7-9-17(25-33-12-6-2)18-13-23-14-21(24-18)32-15-16-19(10-8-11-20(16)31-4)29-22(30)28(3)26-27-29/h6,8,10-11,13-14H,2,5,7,9,12,15H2,1,3-4H3
BTQNIJODSPTULL-UHFFFAOYSA-N
CCCCC(=NOCC=C)C1=CN=CC(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=N1
C22H27N7O4
null
null
1-(3-methoxy-2-{[(6-{1-[(prop-2-en-1-yloxy)imino]pentyl}pyrazin-2-yl)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H43N5O3/c32-31-34-27-21-33-29(39-26-14-8-3-9-15-26)20-24(27)22-36(31)28(23-10-4-1-5-11-23)16-17-30(38)35(18-19-37)25-12-6-2-7-13-25/h3,8-9,14-15,20-21,23,25,28,37H,1-2,4-7,10-13,16-19,22H2,(H2,32,34)/t28-/m0/s1
BTQOEVZWKIBJEP-NDEPHWFRSA-N
C1CCC(CC1)[C@H](CCC(=O)N(CCO)C2CCCCC2)N3CC4=CC(=NC=C4N=C3N)OC5=CC=CC=C5
C31H43N5O3
C1CCC(CC1)C(CCC(=O)N(CCO)C2CCCCC2)N3CC4=CC(=NC=C4N=C3N)OC5=CC=CC=C5
(4S)-4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,4-dicyclohexyl-N-(2-hydroxyethyl)butanamide
(4S)-4-{2-amino-6-phenoxy-3H,4H-pyrido[3,4-d]pyrimidin-3-yl}-N,4-dicyclohexyl-N-(2-hydroxyethyl)butanamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001859","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000089","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"ep":2,"us":2}
null
InChI=1S/C17H16BrCl2N3/c1-9-4-3-5-11(8-9)13-14(17(20)23-22-16(13)19)12-10(2)6-7-21-15(12)18/h6-8,11H,3-5H2,1-2H3
BTQOHTUYNSVGIY-UHFFFAOYSA-N
CC1=CC(CCC1)C1=C(Cl)N=NC(Cl)=C1C1=C(Br)N=CC=C1C
C17H16BrCl2N3
null
null
4-(2-bromo-4-methylpyridin-3-yl)-3,6-dichloro-5-(3-methylcyclohex-2-en-1-yl)pyridazine
null
null
null
InChI=1S/C13H12N2O2Se/c16-15(17)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)18-14-13/h5-8H,1-4H2
BTQQGMYZLPSJDL-UHFFFAOYSA-N
C1CCC2=C(C1)C(=N[Se]2)C3=CC=C(C=C3)[N+](=O)[O-]
C13H12N2O2Se
C1CCC2=C(C1)C(=N[Se]2)C3=CC=C(C=C3)[N+](=O)[O-]
3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
3-(4-nitrophenyl)-4,5,6,7-tetrahydro-1,2-benzoselenazole
null
null
null
InChI=1S/C23H36N6O5S/c1-11-18-17(12(2)26-16(30)10-27(3)4)22(32)29(18)19(23(33)34)20(11)35-14-7-15(25-8-14)21(31)28-6-5-13(24)9-28/h11-15,17-18,25H,5-10,24H2,1-4H3,(H,26,30)(H,33,34)/t11-,12-,13-,14+,15+,17-,18-/m1/s1
BTQQGYAQDZUQTG-TVVNWBIESA-N
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N4CC[C@H](C4)N)C(=O)O)[C@@H](C)NC(=O)CN(C)C
C23H36N6O5S
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N4CCC(C4)N)C(=O)O)C(C)NC(=O)CN(C)C
(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(dimethylamino)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(4R,5S,6R)-3-{[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-[2-(dimethylamino)acetamido]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
null
null
null
InChI=1S/C16H12N2O2/c1-11(19)14-10-17-18-9-5-8-13(15(14)18)16(20)12-6-3-2-4-7-12/h2-10H,1H3
BTQQXVSGFXGYAO-UHFFFAOYSA-N
CC(=O)C1=C2N(C=CC=C2C(=O)C2=CC=CC=C2)N=C1
C16H12N2O2
null
null
1-{4-benzoylpyrazolo[1,5-a]pyridin-3-yl}ethan-1-one
null
null
null
InChI=1S/C36H30NP2.2Au.2Cl/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;;;/h1-30H;;;;/q3*+1;2*-1
BTQSCXSVLOPKQI-UHFFFAOYSA-N
[Cl-][Au+][N-]([Au+][Cl-])([P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C36H30Au2Cl2NP2
null
null
null
null
null
null
InChI=1S/C22H25N7O2S/c1-5-7-15-8-6-9-19(29-22(30)28(4)26-27-29)17(15)12-31-21-25-18(13-32-21)16-10-14(2)11-24-20(16)23-3/h6,8-11,13H,5,7,12H2,1-4H3,(H,23,24)
BTQWIXPYQOOTFD-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(NC)N=CC(C)=C1
C22H25N7O2S
null
null
1-methyl-4-{2-[({4-[5-methyl-2-(methylamino)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]-3-propylphenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H16ClF2N3O/c1-4-14-17(16-12(20)7-11(25-3)8-13(16)21)18(24(2)23-14)10-5-6-15(19)22-9-10/h5-9H,4H2,1-3H3
BTQXRLGDPZKMHP-UHFFFAOYSA-N
CCC1=NN(C)C(=C1C1=C(F)C=C(OC)C=C1F)C1=CN=C(Cl)C=C1
C18H16ClF2N3O
null
null
2-chloro-5-[4-(2,6-difluoro-4-methoxyphenyl)-3-ethyl-1-methyl-1H-pyrazol-5-yl]pyridine
null
null
null
InChI=1S/C10H12N2O2.ClH/c13-6-5-11-7-9-8-3-1-2-4-10(8)14-12-9;/h1-4,11,13H,5-7H2;1H
BTQXWIMVRBKYAA-UHFFFAOYSA-N
Cl.OCCNCC1=NOC2=CC=CC=C12
C10H13ClN2O2
null
null
2-{[(1,2-benzoxazol-3-yl)methyl]amino}ethan-1-ol hydrochloride
null
null
null
InChI=1S/C38H45ClN4O8/c1-9-22-19-38(22,34(46)47)42-32(44)29-17-25(20-43(29)33(45)31(36(2,3)4)41-35(48)51-37(5,6)7)50-30-18-27(21-10-12-23(39)13-11-21)40-28-16-24(49-8)14-15-26(28)30/h9-16,18,22,25,29,31H,1,17,19-20H2,2-8H3,(H,41,48)(H,42,44)(H,46,47)/t22-,25-,29+,31-,38-/m1/s1
BTQYNDVGBUETEO-QCTVWHDPSA-N
COC1=CC2=C(C=C1)C(O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)=CC(=N2)C1=CC=C(Cl)C=C1
C38H45ClN4O8
COC1=CC2=C(C=C1)C(OC1CC(N(C1)C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC1(CC1C=C)C(O)=O)=CC(=N2)C1=CC=C(Cl)C=C1
null
(1R,2S)-1-[(2S,4R)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoyl]-4-{[2-(4-chlorophenyl)-7-methoxyquinolin-4-yl]oxy}pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C29H31N7O4/c1-38-26-14-23-24(15-27(26)39-2)30-19-31-29(23)40-22-16-32-36(17-22)18-28(37)33-21-5-6-25-20(13-21)7-10-35(25)12-11-34-8-3-4-9-34/h5-7,10,13-17,19H,3-4,8-9,11-12,18H2,1-2H3,(H,33,37)
BTRBBLLTHKAPCY-UHFFFAOYSA-N
COC1=CC2=C(C=C1OC)C(OC1=CN(CC(=O)NC3=CC=C4N(CCN5CCCC5)C=CC4=C3)N=C1)=NC=N2
C29H31N7O4
COC1=CC2=C(C=C1OC)C(OC1=CN(CC(=O)NC3=CC=C4N(CCN5CCCC5)C=CC4=C3)N=C1)=NC=N2
null
2-{4-[(6,7-dimethoxyquinazolin-4-yl)oxy]-1H-pyrazol-1-yl}-N-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-indol-5-yl}acetamide
null
null
null
InChI=1S/C22H19ClN4O2/c1-14(2)27-17(11-24)9-21(26-27)18-8-15(3)22(10-19(18)23)29-12-16-6-4-5-7-20(16)25-13-28/h4-10,14H,12H2,1-3H3
BTRCZOZNEKVLRO-UHFFFAOYSA-N
CC(C)N1N=C(C=C1C#N)C1=C(Cl)C=C(OCC2=C(C=CC=C2)N=C=O)C(C)=C1
C22H19ClN4O2
null
null
3-{2-chloro-4-[(2-isocyanatophenyl)methoxy]-5-methylphenyl}-1-(propan-2-yl)-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C32H38F3NO2/c1-4-28-29(10-8-6-5-7-9-23-11-17-26(18-12-23)32(33,34)35)36-22(2)30(25-15-16-25)31(28)38-21-24-13-19-27(37-3)20-14-24/h11-14,17-20,25H,4-10,15-16,21H2,1-3H3
BTRHZMQYYCXUQW-UHFFFAOYSA-N
CCC1=C(OCC2=CC=C(OC)C=C2)C(C2CC2)=C(C)N=C1CCCCCCC1=CC=C(C=C1)C(F)(F)F
C32H38F3NO2
null
null
3-cyclopropyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]-2-methyl-6-{6-[4-(trifluoromethyl)phenyl]hexyl}pyridine
null
null
null
InChI=1S/2C21H22N.C16H29O2.Ir/c2*1-4-16-6-5-7-19(13-16)21-20-14-17(12-15(2)3)8-9-18(20)10-11-22-21;1-8-15(6,9-2)13(17)12(5)14(18)16(7,10-3)11-4;/h2*5-6,8-11,13-15H,4,12H2,1-3H3;8-11H2,1-7H3;/q3*-1;+3/i;;5D3;
BTRJDLDXHBBZDK-VLEOMWANSA-N
[2H]C([2H])([2H])[C-]1C(=[O][Ir+3]234([O]=C1C(C)(CC)CC)[C-]1=CC=C(CC)C=C1C1=C5C=C(CC(C)C)C=CC5=CC=[N]21)C(C)(CC)CC.CCC1=CC=[C-]3C(=C1)C1=C2C=C(CC(C)C)C=CC2=CC=[N]41
C58H73IrN2O2
null
null
null
null
null
null
InChI=1S/C20H20F2N2O5S/c1-6-24-17(25)15(13(9-23-24)28-19(26)29-20(2,3)4)14-11-7-10(21)8-12(22)16(11)30-18(14)27-5/h7-9H,6H2,1-5H3
BTRLVAXTWBOVBR-UHFFFAOYSA-N
CCN1N=CC(OC(=O)OC(C)(C)C)=C(C2=C(OC)SC3=C(F)C=C(F)C=C23)C1=O
C20H20F2N2O5S
null
null
tert-butyl 5-(5,7-difluoro-2-methoxy-1-benzothiophen-3-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C21H19F4N5O4/c1-3-12-5-4-6-16(30-20(31)29(2)27-28-30)15(12)11-32-26-10-13-7-8-17(34-21(23,24)25)19-14(13)9-18(22)33-19/h4-8,10,18H,3,9,11H2,1-2H3
BTRNLYXKFARRCG-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CON=CC1=C2CC(F)OC2=C(OC(F)(F)F)C=C1
C21H19F4N5O4
null
null
1-(3-ethyl-2-{[({[2-fluoro-7-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-4-yl]methylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H34N4O6S2/c1-21-12-14-25(15-13-21)43(39,40)34-24(16-22-18-32-28-10-6-4-8-26(22)28)20-35(42(3,37)38)30(31(36)41-2)17-23-19-33-29-11-7-5-9-27(23)29/h4-15,18-19,24,30,32-34H,16-17,20H2,1-3H3/t24-,30-/m0/s1
BTRNNDPIGXAUMT-NGQVCNFZSA-N
COC(=O)[C@H](CC1=CNC2=CC=CC=C12)N(C[C@H](CC1=CNC2=CC=CC=C12)N[S](=O)(=O)C1=CC=C(C)C=C1)[S](C)(=O)=O
C31H34N4O6S2
COC(=O)C(CC1=CNC2=CC=CC=C12)N(CC(CC1=CNC2=CC=CC=C12)NS(=O)(=O)C1=CC=C(C)C=C1)S(C)(=O)=O
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propyl]-methylsulfonylamino]propanoate
methyl (2S)-3-(1H-indol-3-yl)-2-{N-[(2S)-3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propyl]methanesulfonamido}propanoate
null
null
null
InChI=1S/C22H26Cl2N4O2S2/c1-4-6-11-30-22(29)27(3)32-28(21-20(24)18(5-2)25-14-26-21)10-9-15-13-31-19-8-7-16(23)12-17(15)19/h7-8,12-14H,4-6,9-11H2,1-3H3
BTRPQEGDJAMUPM-UHFFFAOYSA-N
CCCCOC(=O)N(C)SN(CCC1=CSC2=CC=C(Cl)C=C12)C1=NC=NC(CC)=C1Cl
C22H26Cl2N4O2S2
null
null
butyl N-({[2-(5-chloro-1-benzothiophen-3-yl)ethyl](5-chloro-6-ethylpyrimidin-4-yl)amino}sulfanyl)-N-methylcarbamate
null
null
null
InChI=1S/C20H28O3Si/c1-20(2,3)24(5,6)23-19-12-7-9-16(13-19)15-22-18-11-8-10-17(14-18)21-4/h7-14H,15H2,1-6H3
BTRQUZLJFFCABU-UHFFFAOYSA-N
CC(C)(C)[Si](C)(C)OC1=CC=CC(=C1)COC2=CC=CC(=C2)OC
C20H28O3Si
CC(C)(C)[Si](C)(C)OC1=CC=CC(=C1)COC2=CC=CC(=C2)OC
tert-butyl-[3-[(3-methoxyphenoxy)methyl]phenoxy]-dimethylsilane
tert-butyl({3-[(3-methoxyphenoxy)methyl]phenoxy})dimethylsilane
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0004479","CHEMONTID:0003998","CHEMONTID:0004150"],"substituents":["Phenoxy compound","Methoxybenzene","Anisole","Alkyl aryl ether","Monocyclic benzene moiety","Trialkylheterosilane","Organoheterosilane",...
null
null
InChI=1S/C26H31N5O4/c1-26(2,3)24(34)30-25-28-21-12-7-16(14-20(21)22(32)29-25)13-19(15-27-31(4)5)17-8-10-18(11-9-17)23(33)35-6/h7-12,14-15,19H,13H2,1-6H3,(H2,28,29,30,32,34)
BTRSGIKRVKULLF-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C(CC1=CC=C2NC(NC(=O)C(C)(C)C)=NC(=O)C2=C1)C=NN(C)C
C26H31N5O4
null
null
methyl 4-[1-(2,2-dimethylhydrazin-1-ylidene)-3-[2-(2,2-dimethylpropanamido)-4-oxo-1,4-dihydroquinazolin-6-yl]propan-2-yl]benzoate
null
null
null
InChI=1S/C32H34F2N4O4/c1-4-19-15-35-32(36-16-19)38(23(5-2)6-3)28(39)18-37-17-24(20-8-10-27-21(13-20)11-12-42-27)29(31(40)41)30(37)22-7-9-25(33)26(34)14-22/h7-16,23-24,29-30H,4-6,17-18H2,1-3H3,(H,40,41)/t24-,29-,30+/m1/s1
BTRUXYQLDLRKCZ-DQWNXYKBSA-N
CCC(CC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(F)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=C(CC)C=N1
C32H34F2N4O4
CCC(CC)N(C(=O)CN1CC(C(C1C1=CC(F)=C(F)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=C(CC)C=N1
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-2-(3,4-difluorophenyl)-1-{[(5-ethylpyrimidin-2-yl)(pentan-3-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C22H24N2.C2H2O4/c1-2-7-16(8-3-1)9-6-14-24-17-12-13-21(24)22-18-10-4-5-11-19(18)23-20(22)15-17;3-1(4)2(5)6/h1-5,7-8,10-11,17,21,23H,6,9,12-15H2;(H,3,4)(H,5,6)
BTRYTEPJXSVYMY-UHFFFAOYSA-N
OC(=O)C(O)=O.C(CN1C2CCC1C1=C(C2)NC2=CC=CC=C12)CC1=CC=CC=C1
C24H26N2O4
null
null
15-(3-phenylpropyl)-9,15-diazatetracyclo[10.2.1.0²,¹⁰.0³,⁸]pentadeca-2(10),3,5,7-tetraene; oxalic acid
null
null
null
InChI=1S/C17H24O3/c1-3-9-16(12-8-13-17(18)19-4-2)20-14-15-10-6-5-7-11-15/h5-8,10-11,13,16H,3-4,9,12,14H2,1-2H3/b13-8+/t16-/m0/s1
BTSALBLVZZJQQN-OIQJVACTSA-N
CCC[C@@H](C\C=C\C(=O)OCC)OCC1=CC=CC=C1
C17H24O3
null
null
ethyl (2E,5S)-5-(benzyloxy)oct-2-enoate
null
null
null
InChI=1S/C24H19BrClFN2O2/c1-15-10-17(13-29-24(15)27)21(12-28)20(19-4-2-3-5-22(19)25)11-23(30)31-14-16-6-8-18(26)9-7-16/h2-10,13,20-21H,11,14H2,1H3/t20-,21+/m1/s1
BTSBPNNHHRLIPZ-RTWAWAEBSA-N
CC1=CC(=CN=C1F)[C@H](C#N)[C@H](CC(=O)OCC1=CC=C(Cl)C=C1)C1=C(Br)C=CC=C1
C24H19BrClFN2O2
null
null
(4-chlorophenyl)methyl (3S,4R)-3-(2-bromophenyl)-4-cyano-4-(6-fluoro-5-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C20H14F2N8O2/c1-3-12-5-4-6-16(30-20(31)29(2)27-28-30)14(12)11-32-17-8-7-13(9-23-17)19-25-15(18(21)22)10-24-26-19/h1,4-10,18H,11H2,2H3
BTSFXVKJGHENSG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C=N2)C2=NN=CC(=N2)C(F)F)C(=CC=C1)C#C
C20H14F2N8O2
null
null
1-{2-[({5-[5-(difluoromethyl)-1,2,4-triazin-3-yl]pyridin-2-yl}oxy)methyl]-3-ethynylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H25N3O6/c1-13-10-16(22(29)32-5)11-17-19(13)21(28)26(14(2)20(27)24-3)23(30)25(17)12-15-8-6-7-9-18(15)31-4/h6-11,14H,12H2,1-5H3,(H,24,27)
BTSHBCURWOYRSI-UHFFFAOYSA-N
CNC(=O)C(C)N1C(=O)N(CC2=C(OC)C=CC=C2)C2=CC(=CC(C)=C2C1=O)C(=O)OC
C23H25N3O6
null
null
methyl 1-[(2-methoxyphenyl)methyl]-5-methyl-3-[1-(methylcarbamoyl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
null
null
null
InChI=1S/C16H11BrCl2IN7O2/c1-2-21-15(29)11-10(12(19)25-16(20)24-11)23-14(28)8-6-9(18)26-27(8)13-7(17)4-3-5-22-13/h3-6H,2H2,1H3,(H,21,29)(H,23,28)
BTSHTDIOMUIRAX-UHFFFAOYSA-N
CCNC(=O)C1=NC(I)=NC(Cl)=C1NC(=O)C1=CC(Cl)=NN1C1=C(Br)C=CC=N1
C16H11BrCl2IN7O2
null
null
5-[1-(3-bromopyridin-2-yl)-3-chloro-1H-pyrazole-5-amido]-6-chloro-N-ethyl-2-iodopyrimidine-4-carboxamide
null
null
null
InChI=1S/C28H24N2/c1-4-10-22(11-5-1)24-16-18-25(19-17-24)28-20-26(23-12-6-2-7-13-23)21-30(29-28)27-14-8-3-9-15-27/h1-19,26H,20-21H2
BTSJIUKAMIMUIJ-UHFFFAOYSA-N
C1C(CN(N=C1C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
C28H24N2
C1C(CN(N=C1C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
2,4-diphenyl-6-(4-phenylphenyl)-4,5-dihydro-3H-pyridazine
3-{[1,1'-biphenyl]-4-yl}-1,5-diphenyl-1,4,5,6-tetrahydropyridazine
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000074","CHEMONTID:0000116","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","subclass":"CHEMONTID:0002651","substituents":["L...
null
null
InChI=1S/C23H32N4O3S.C2HF3O2/c1-4-21-11-8-12-22(24-21)25-31(29,30)27-15-13-18(14-16-27)19-9-7-10-20(17-19)23(28)26(5-2)6-3;3-2(4,5)1(6)7/h7-12,17-18H,4-6,13-16H2,1-3H3,(H,24,25);(H,6,7)
BTSNWTZSMQRIMI-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCN(CC)C(=O)C1=CC=CC(=C1)C1CCN(CC1)[S](=O)(=O)NC1=CC=CC(CC)=N1
C25H33F3N4O5S
null
null
N,N-diethyl-3-{1-[(6-ethylpyridin-2-yl)sulfamoyl]piperidin-4-yl}benzamide; trifluoroacetic acid
null
null
null
InChI=1S/C21H28FN3O3Si/c1-26-17-8-7-16(22)20(27-2)19(17)15-12-25(13-28-10-11-29(3,4)5)21-14(15)6-9-18(23)24-21/h6-9,12H,10-11,13H2,1-5H3,(H2,23,24)
BTSNZTLXGVDFKP-UHFFFAOYSA-N
COC1=C(C(=C(C=C1)F)OC)C2=CN(C3=C2C=CC(=N3)N)COCC[Si](C)(C)C
C21H28FN3O3Si
COC1=C(C(=C(C=C1)F)OC)C2=CN(C3=C2C=CC(=N3)N)COCC[Si](C)(C)C
3-(3-fluoro-2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-amine
3-(3-fluoro-2,6-dimethoxyphenyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
null
null
null
InChI=1S/C28H30Cl2N2O2/c1-5-7-24-31-27-21(32(24)28(18-8-6-9-18)22-13-11-17(3)34-22)12-10-16(2)25(27)26-20(30)14-19(29)15-23(26)33-4/h10-15,18,28H,5-9H2,1-4H3
BTSOTTMMKXSEOZ-UHFFFAOYSA-N
CCCC1=NC2=C(C(C)=CC=C2N1C(C1CCC1)C1=CC=C(C)O1)C1=C(OC)C=C(Cl)C=C1Cl
C28H30Cl2N2O2
null
null
1-[cyclobutyl(5-methylfuran-2-yl)methyl]-4-(2,4-dichloro-6-methoxyphenyl)-5-methyl-2-propyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C30H32ClN7O4S/c1-15-10-19(17(3)33-23-8-9-24(31)34-27(23)28(39)36-43(5,41)42)26-20(11-15)29(40)37(4)30(35-26)38-13-21-22(14-38)25(21)18-7-6-16(2)32-12-18/h6-12,17,21-22,25,33H,13-14H2,1-5H3,(H,36,39)/t17-,21-,22+,25+/m1/s1
BTSQUMCULJHYQJ-ZMZRDZHMSA-N
[H][C@@]12CN(C[C@]1([H])[C@H]2C1=CN=C(C)C=C1)C1=NC2=C(C=C(C)C=C2C(=O)N1C)[C@@H](C)NC1=C(N=C(Cl)C=C1)C(=O)N[S](C)(=O)=O
C30H32ClN7O4S
[H]C12CN(CC1([H])C2C1=CN=C(C)C=C1)C1=NC2=C(C=C(C)C=C2C(=O)N1C)C(C)NC1=C(N=C(Cl)C=C1)C(=O)NS(C)(=O)=O
null
6-chloro-3-{[(1R)-1-{3,6-dimethyl-2-[(1R,5S,6S)-6-(6-methylpyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3,4-dihydroquinazolin-8-yl}ethyl]amino}-N-methanesulfonylpyridine-2-carboxamide
null
null
null
InChI=1S/C23H21N2O2PS/c1-25-15-14-24-23(25)20(26)17-21(22-13-8-16-29-22)28(27,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-16,21H,17H2,1H3/t21-/m0/s1
BTSWFXZOBMUQCW-NRFANRHFSA-N
CN1C=CN=C1C(=O)C[C@@H](C1=CC=CS1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C23H21N2O2PS
CN1C=CN=C1C(=O)CC(C1=CC=CS1)P(=O)(C1=CC=CC=C1)C1=CC=CC=C1
null
(3S)-3-(diphenylphosphoroso)-1-(1-methyl-1H-imidazol-2-yl)-3-(thiophen-2-yl)propan-1-one
null
null
null
InChI=1S/C37H50O11Si/c1-10-49(11-2,12-3)48-26-18-27-36(20-44-27,47-23(6)39)30-32(46-33(42)24-16-14-13-15-17-24)37(43)19-25(40)21(4)28(34(37,7)8)29(45-22(5)38)31(41)35(26,30)9/h13-17,26-27,29-30,32,43H,10-12,18-20H2,1-9H3/t26-,27+,29+,30-,32-,35+,36-,37+/m0/s1
BTTALQYJOGXVHR-OZARNXOVSA-N
CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C(C(=O)C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)C)OC(=O)C)C)OC(=O)C
C37H50O11Si
CC[Si](CC)(CC)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(=O)CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)C)OC(=O)C)C)OC(=O)C
[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-bis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11,15-dioxo-9-[(triethylsilyl)oxy]-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
null
null
null
InChI=1S/C30H30F3N3O3/c1-35-14-6-9-24-23(18-38-2)26(19-7-4-3-5-8-19)29(21-10-12-22(13-11-21)30(31,32)33)28(24,37)27-20(15-34)16-36-17-25(27)39-29/h3-5,7-8,10-13,16-17,23-24,26,35,37H,6,9,14,18H2,1-2H3/t23-,24-,26+,28+,29-/m0/s1
BTTBNZIFVVSBBN-NOEUETFMSA-N
CNCCC[C@H]1[C@H](COC)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(C#N)=C3[C@]12O)C1=CC=C(C=C1)C(F)(F)F
C30H30F3N3O3
null
null
(2R,3S,4S,5S,6R)-2-hydroxy-4-(methoxymethyl)-3-[3-(methylamino)propyl]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carbonitrile
null
null
null
InChI=1S/C31H48O5/c1-22(32)35-20-10-8-6-4-5-7-9-11-29(34)36-28-15-14-26-25-13-12-23-21-24(33)16-18-30(23,2)27(25)17-19-31(26,28)3/h21,25-28H,4-20H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1
BTTHNXNGXUIVSR-DQUDHZTESA-N
[H][C@@]12CC[C@H](OC(=O)CCCCCCCCCOC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
C31H48O5
[H]C12CCC(OC(=O)CCCCCCCCCOC(C)=O)C1(C)CCC1([H])C2([H])CCC2=CC(=O)CCC12C
null
(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 10-(acetyloxy)decanoate
null
null
null
InChI=1S/C13H12N6O3/c1-8-16-12(17-22-8)9-2-4-10(5-3-9)19-7-11(6-15-18-14)21-13(19)20/h2-5,11H,6-7H2,1H3
BTTHTWIZHZOSQG-UHFFFAOYSA-N
CC1=NC(=NO1)C1=CC=C(C=C1)N1CC(CN=[N+]=[N-])OC1=O
C13H12N6O3
CC1=NC(=NO1)C2=CC=C(C=C2)N3CC(OC3=O)C[N-][N+]#N
diazonio-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]azanide
5-(azidomethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0000196","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"...
{"ca":1,"de":1,"ep":1,"no":1,"wo":1}
null
InChI=1S/C19H19ClF5NO2S/c1-18(2,3)11-4-5-12(15(21)6-11)16(22)7-13-14(20)8-26-9-17(13)29(27,28)10-19(23,24)25/h4-6,8-9,16H,7,10H2,1-3H3
BTTLACXIPJZJLB-UHFFFAOYSA-N
CC(C)(C)C1=CC(F)=C(C=C1)C(F)CC1=C(Cl)C=NC=C1[S](=O)(=O)CC(F)(F)F
C19H19ClF5NO2S
null
null
4-[2-(4-tert-butyl-2-fluorophenyl)-2-fluoroethyl]-3-chloro-5-(2,2,2-trifluoroethanesulfonyl)pyridine
null
null
null
InChI=1S/C32H48N2.C9H7.Pd/c1-21(33-27-17-23(29(3,4)5)15-24(18-27)30(6,7)8)22(2)34-28-19-25(31(9,10)11)16-26(20-28)32(12,13)14;1-2-5-9-7-3-6-8(9)4-1;/h15-20H,1-14H3;1-7H;/q;-1;+2/i;6D,7D;
BTTLXCZNMVWCBU-MNRQDBIWSA-N
[2H][C-]12C3=CC=CC=C3[C]3([2H])=[CH]1[Pd++]231[N](=C(C)C(C)=[N]1C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C |c:4,6,20,25,27,40,42,t:2,16,23,38,(11.65,4.82,;10.23,4.82,;9.29,3.21,;10.23,1.61,;9.29,,;7.43,,;6.49,1.61,;7.43,3.21,;6.49,4.82,;5.07,4.82,;8.36,4.01,;8.43,8.1,;10.23,11.31,;9.29,12.97,;10.01...
C41H55N2Pd
null
null
null
null
null
null
InChI=1S/C28H30N3.2C15H9F2N2.Ir/c1-27(2,3)16-18-13-14-23-24(20(18)17-28(4,5)6)25-19(10-9-15-29-25)26-30-21-11-7-8-12-22(21)31(23)26;2*16-13-6-7-15(14(17)8-13)19-10-12(9-18-19)11-4-2-1-3-5-11;/h7-9,11-15H,16-17H2,1-6H3;2*1-6,8-10H;/q3*-1;+3
BTTMXOPUBKBJAQ-UHFFFAOYSA-N
C1(C2=CC=CC=C2)=CN2C3=C(F)C=C(F)C=[C-]3[Ir+3]34([C-]5=CC=NC6=C5C5=[N]3C3=CC=CC=C3N5C3=CC=C(C(=C63)CC(C)(C)C)CC(C)(C)C)([C-]3=CC(F)=CC(=C3N3[N]4=CC(C4=CC=CC=C4)=C3)F)[N]2=C1
C58H48F4IrN7
null
null
null
null
null
null
InChI=1S/C20H18ClF3N2O2S/c1-2-29-6-5-28-20(27)8-13(19-9-17(23)18(24)11-26-19)14(10-25)12-3-4-15(21)16(22)7-12/h3-4,7,9,11,13-14H,2,5-6,8H2,1H3/t13-,14-/m0/s1
BTTPERSRCHANDQ-KBPBESRZSA-N
CCSCCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=C(Cl)C=C1)C1=CC(F)=C(F)C=N1
C20H18ClF3N2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4R)-4-(4-chloro-3-fluorophenyl)-4-cyano-3-(4,5-difluoropyridin-2-yl)butanoate
null
null
null
InChI=1S/C25H15ClF6N6O8S2/c1-10(39)19(40)44-21(20(41)47-12-6-4-3-5-7-12)45-23(42)35-18-15(48(2)43)14(16-34-22(46-37-16)25(30,31)32)36-38(18)17-13(26)8-11(9-33-17)24(27,28)29/h3-9,21H,1-2H3,(H,35,42)
BTTQEMDOVODTKA-UHFFFAOYSA-N
CC(=O)C(=O)OC(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)[S](C)=O)C(=O)SC1=CC=CC=C1
C25H15ClF6N6O8S2
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxo-2-(phenylsulfanyl)ethyl 2-oxopropanoate
null
null
null
InChI=1S/C30H42N2O2.Co/c1-17(5-19(3)33)31-29(25-9-21-7-22(11-25)12-26(29)10-21)30(32-18(2)6-20(4)34)27-13-23-8-24(15-27)16-28(30)14-23;/h5-6,21-28H,7-16H2,1-4H3;/q-2;+2
BTTUPAJXLUVYJB-UHFFFAOYSA-N
CC1=[O][Co++]23[O]=C(C)[CH-]C(C)=[N]2C2(C4CC5CC(C4)CC2C5)C2(C4CC5CC(C4)CC2C5)[N]3=C(C)[CH-]1 |c:9,t:1,4,39,(10.96,5.75,;9.49,5.28,;8.23,5.81,;6.87,5.83,;7.77,6.86,;8.21,8.15,;9.55,8.92,;6.87,8.92,;5.54,8.15,;4.2,8.92,;5.54,6.6,;4.39,5.57,;2.7,5.43,;2.5,6.96,;1.15,7.7,;,6.91,;.2,5.38,;1.55,4.64,;1.89,5.52,;3.04,6.31,;2....
C30H42CoN2O2
null
null
null
null
null
null
InChI=1S/C23H19N13O2/c1-34-8-7-24-22(34)15-5-6-16(25-11-15)10-19(37)20-18(12-35-13-26-31-33-35)28-32-36(20)17-4-2-3-14(9-17)21-27-23(38)30-29-21/h2-9,11,13H,10,12H2,1H3,(H2,27,29,30,38)
BTTUTUKLHJOFJV-UHFFFAOYSA-N
CN1C=CN=C1C1=CC=C(CC(=O)C2=C(CN3C=NN=N3)N=NN2C2=CC(=CC=C2)C2=NNC(=O)N2)N=C1
C23H19N13O2
null
null
3-[3-(5-{2-[5-(1-methyl-1H-imidazol-2-yl)pyridin-2-yl]acetyl}-4-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
null
null
null
InChI=1S/C24H24F5N7O2/c1-12-30-16-5-4-14(8-17(16)35(12)10-19(26)27)20-15(25)9-36-21(20)22(38-3)32-23(33-36)31-18-6-7-34(13(2)37)11-24(18,28)29/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3,(H,31,33)/t18-/m1/s1/i3D3
BTTVWXKYUAQYJD-JXVMOJKPSA-N
[2H]C([2H])([2H])OC1=NC(N[C@@H]2CCN(CC2(F)F)C(C)=O)=NN2C=C(F)C(=C12)C1=CC=C2N=C(C)N(CC(F)F)C2=C1
C24H24F5N7O2
[2H]C([2H])([2H])OC1=NC(NC2CCN(CC2(F)F)C(C)=O)=NN2C=C(F)C(=C12)C1=CC=C2N=C(C)N(CC(F)F)C2=C1
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-6-fluoro-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]ethanone
1-[(4R)-4-({5-[1-(2,2-difluoroethyl)-2-methyl-1H-1,3-benzodiazol-6-yl]-6-fluoro-4-(²H₃)methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl}amino)-3,3-difluoropiperidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C28H42N2O3/c1-5-6-7-8-9-10-14-30-18-21-16-26-24(23-12-11-13-25(30)27(21)23)15-22(17-29(26)4)28(32)33-20(3)19(2)31/h11-13,18-20,22,24,26,31H,5-10,14-17H2,1-4H3
BTTWRGOABPRCMN-UHFFFAOYSA-N
CCCCCCCCN1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
C28H42N2O3
CCCCCCCCN1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
3-hydroxybutan-2-yl 7-methyl-4-octyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
3-hydroxybutan-2-yl 6-methyl-11-octyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraene-4-carboxylate
{"alternativeParents":["CHEMONTID:0000061","CHEMONTID:0001908","CHEMONTID:0001734","CHEMONTID:0004196","CHEMONTID:0004197","CHEMONTID:0002411","CHEMONTID:0001819","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001661","CHEMONTID:000223...
null
null
InChI=1S/C24H23ClN8O3S/c1-3-15-10-20(33(32-15)16-8-9-19(25)18(11-16)22(26)27)23(34)31-24-29-12-14(13-30-24)17-6-4-5-7-21(17)37(35,36)28-2/h4-13,28H,3H2,1-2H3,(H3,26,27)(H,29,30,31,34)
BTTXDSFHEAHEFP-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](=O)(=O)NC)C1=CC(C(N)=N)=C(Cl)C=C1
C24H23ClN8O3S
null
null
1-(3-carbamimidoyl-4-chlorophenyl)-3-ethyl-N-{5-[2-(methylsulfamoyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H11N5O/c1-2-7-21(6-1)14-8-13(10-18-11-14)16-19-15(20-22-16)12-4-3-5-17-9-12/h1-11H
BTTYIUREWBFJMT-UHFFFAOYSA-N
C1=CN(C=C1)C2=CN=CC(=C2)C3=NC(=NO3)C4=CN=CC=C4
C16H11N5O
C1=CN(C=C1)C2=CN=CC(=C2)C3=NC(=NO3)C4=CN=CC=C4
3-pyridin-3-yl-5-(5-pyrrol-1-ylpyridin-3-yl)-1,2,4-oxadiazole
3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-5-(1H-pyrrol-1-yl)pyridine
{"alternativeParents":["CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0002924","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"ca":2,"cn":1,"co":1,"ep":3,"in":1,"jp":2,"no":1,"us":7,"wo":4}
null
InChI=1S/C39H38F3N5O4/c1-4-27-13-15-28(16-14-27)24-50-43-37(31-19-17-30(18-20-31)29-9-6-5-7-10-29)32-21-22-35(26(2)23-32)49-25-33-34(47-38(48)46(3)44-45-47)11-8-12-36(33)51-39(40,41)42/h4,8,11-23,29H,1,5-7,9-10,24-25H2,2-3H3
BTUAHFWLJHQNRJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C(=NOCC2=CC=C(C=C)C=C2)C2=CC=C(C=C2)C2CCCCC2)C(OC(F)(F)F)=CC=C1
C39H38F3N5O4
null
null
1-[2-({4-[(4-cyclohexylphenyl)({[(4-ethenylphenyl)methoxy]imino})methyl]-2-methylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H10ClF2N5O4/c1-8(24)25-12-3-2-11(27-15-19-4-9(16)5-20-15)13(22-12)23-7-10(6-21-23)26-14(17)18/h2-7,14H,1H3
BTUAZKCWLJFRAC-UHFFFAOYSA-N
CC(=O)OC1=NC(N2C=C(OC(F)F)C=N2)=C(OC2=NC=C(Cl)C=N2)C=C1
C15H10ClF2N5O4
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-6-[4-(difluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl acetate
null
null
null
InChI=1S/C27H25Cl2F3N6O6S/c1-5-9-17-22(38(35-23(17)45-33)21-18(28)12-15(13-19(21)29)27(30,31)32)34-26(41)44-25(24(40)37(4)36(2)3)43-20(39)14-42-16-10-7-6-8-11-16/h6-8,10-13,25H,14,33H2,1-4H3,(H,34,41)
BTUDRJCORIFJGU-UHFFFAOYSA-N
CC#CC1=C(NC(=O)OC(OC(=O)COC2=CC=CC=C2)C(=O)N(C)N(C)C)N(N=C1SN)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C27H25Cl2F3N6O6S
null
null
({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl]carbamoyl}oxy)(N,N',N'-trimethylhydrazinecarbonyl)methyl 2-phenoxyacetate
null
null
null
InChI=1S/C17H13FN2O3/c18-14-6-2-3-11(8-14)9-15(17(22)23)20-16(21)13-5-1-4-12(7-13)10-19/h1-8,15H,9H2,(H,20,21)(H,22,23)/t15-/m0/s1
BTUFACYTMLTWSK-HNNXBMFYSA-N
C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)NC(=O)C2=CC=CC(=C2)C#N
C17H13FN2O3
C1=CC(=CC(=C1)F)CC(C(=O)O)NC(=O)C2=CC=CC(=C2)C#N
(2S)-2-[(3-cyanobenzoyl)amino]-3-(3-fluorophenyl)propanoic acid
(2S)-2-[(3-cyanophenyl)formamido]-3-(3-fluorophenyl)propanoic acid
null
null
null
InChI=1S/C29H30N8O3/c1-3-30-18-26(38)34(2)25-10-9-21(17-32-25)35-15-12-22-27(24-6-4-5-14-36(24)40)33-37(28(22)29(35)39)20-8-7-19-11-13-31-23(19)16-20/h4-10,14,16-17,30-31H,3,11-13,15,18H2,1-2H3
BTUHABWZAPMAKH-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=NC=C(C=C1)N1CCC2=C(N(N=C2C2=CC=CC=[N]2=O)C2=CC=C3CCNC3=C2)C1=O
C29H30N8O3
null
null
N-{5-[1-(2,3-dihydro-1H-indol-6-yl)-7-oxo-3-(1-oxo-1λ⁵-pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]pyridin-2-yl}-2-(ethylamino)-N-methylacetamide
null
null
null
InChI=1S/C27H35FN8O3S/c1-19-31-32-33-36(19)24-11-9-23(10-12-24)29-27(37)30-26-18-35(40(2,38)39)17-22(26)16-34-13-5-6-20(15-34)14-21-7-3-4-8-25(21)28/h3-4,7-12,20,22,26H,5-6,13-18H2,1-2H3,(H2,29,30,37)
BTUHKJHFAUHMCH-UHFFFAOYSA-N
CC1=NN=NN1C1=CC=C(NC(=O)NC2CN(CC2CN2CCCC(CC3=C(F)C=CC=C3)C2)[S](C)(=O)=O)C=C1
C27H35FN8O3S
null
null
3-[4-({3-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1-methanesulfonylpyrrolidin-3-yl]-1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C17H26O4/c1-10(2)12-6-8-16(4)13(19)7-9-17(5,20)15(16)14(12)21-11(3)18/h12,14-15,20H,1,6-9H2,2-5H3/t12-,14+,15+,16-,17-/m0/s1
BTUOEEKCFWGMGB-WFKFIOEPSA-N
[H][C@@]12[C@H](OC(C)=O)[C@@H](CC[C@@]1(C)C(=O)CC[C@]2(C)O)C(C)=C
C17H26O4
CC(=C)C1CCC2(C(C1OC(=O)C)C(CCC2=O)(C)O)C
[(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-5-oxo-2-prop-1-en-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
(1R,2S,4aR,8S,8aS)-8-hydroxy-4a,8-dimethyl-5-oxo-2-(prop-1-en-2-yl)-decahydronaphthalen-1-yl acetate
null
null
null
InChI=1S/10Cl.19H2O.10Sm/h;;;;;;;;;;19*1H2;;;;;;;;;;/p-10
BTUPMIVMYZQSRT-UHFFFAOYSA-D
O.O.O.O.O.O.O.O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Sm].[Sm].[Sm].[Sm].[Sm].[Sm].[Sm].[Sm].[Sm].[Sm]
Cl10H28O19Sm10
null
null
null
null
null
null
InChI=1S/C16H18BrN3S2/c1-20(15-10-13(22-3)7-8-14(15)17)16(18)19-11-5-4-6-12(9-11)21-2/h4-10H,1-3H3,(H2,18,19)
BTURBQFTDOLNFI-UHFFFAOYSA-N
CN(C1=C(C=CC(=C1)SC)Br)C(=NC2=CC(=CC=C2)SC)N
C16H18BrN3S2
CN(C1=C(C=CC(=C1)SC)Br)C(=NC2=CC(=CC=C2)SC)N
1-(2-bromo-5-methylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
N-[2-bromo-5-(methylsulfanyl)phenyl]-N-methyl-N'-[3-(methylsulfanyl)phenyl]guanidine
{"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0001098","CHEMONTID:0003863","CHEMONTID:0001029","CHEMONTID:0000375","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0004557","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004631","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":2,"cn":2,"de":1,"ep":2,"jp":4,"us":6,"wo":2}
null
InChI=1S/C21H19Br3ClN5OS/c1-11(2)10-27-21(32)14-6-12(23)7-16(25)18(14)28-20(31)17-8-13(9-22)29-30(17)19-15(24)4-3-5-26-19/h3-8,11H,9-10H2,1-2H3,(H,27,32)(H,28,31)
BTUUCDZQBADTLL-UHFFFAOYSA-N
CC(C)CNC(=S)C1=C(NC(=O)C2=CC(CBr)=NN2C2=C(Br)C=CC=N2)C(Cl)=CC(Br)=C1
C21H19Br3ClN5OS
null
null
N-{4-bromo-2-chloro-6-[(2-methylpropyl)carbamothioyl]phenyl}-3-(bromomethyl)-1-(3-bromopyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H23F4N3O3/c1-5-20(31)30(32)18-11-17(23(25,26)27)8-6-16(18)12-33-19-9-7-15(10-13(19)2)21-14(3)22(24)29(4)28-21/h6-11,32H,5,12H2,1-4H3
BTUWBTYXUIGTKH-UHFFFAOYSA-N
CCC(=O)N(O)C1=C(COC2=C(C)C=C(C=C2)C2=NN(C)C(F)=C2C)C=CC(=C1)C(F)(F)F
C23H23F4N3O3
null
null
N-(2-{[4-(5-fluoro-1,4-dimethyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-5-(trifluoromethyl)phenyl)-N-hydroxypropanamide
null
null
null
InChI=1S/C21H16O6S2.2Na/c22-28(23,24)20-12-16-7-3-1-5-14(16)9-18(20)11-19-10-15-6-2-4-8-17(15)13-21(19)29(25,26)27;;/h1-10,12-13H,11H2,(H,22,23,24)(H,25,26,27);;
BTUXZEHCWIIFOO-UHFFFAOYSA-N
C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)O)S(=O)(=O)O.[Na].[Na]
C21H16Na2O6S2
C1=CC=C2C=C(C(=CC2=C1)CC3=CC4=CC=CC=C4C=C3S(=O)(=O)O)S(=O)(=O)O.[Na].[Na]
null
3-[(3-sulfonaphthalen-2-yl)methyl]naphthalene-2-sulfonic acid disodium
null
null
null
InChI=1S/C97H168N20O21/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-25-37-82(120)108-63-69-38-42-70(43-39-69)87(125)113-75(95(133)134)46-47-83(121)104-50-29-53-135-55-57-137-58-56-136-54-30-51-105-84(122)64-138-65-85(123)109-78(61-68-40-44-71(118)45-41-68)91(129)116-79(60-67-31-23-22-24-32-67)92(130)115-77(59-66(3)4)90(1...
BTUYKXHONJHREL-RRHIGDRTSA-N
CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(O)=O
C97H168N20O21
null
null
(2S)-4-({3-[2-(2-{3-[2-({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1,2-dicarbamoylethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-cyclohexylethyl]carbamoyl}-2-(4-hydroxypheny...
null
null
null
InChI=1S/C41H29N3O/c1-26-24-37-33-12-5-7-14-35(33)42-41(43(37)27(26)2)29-19-21-31(22-20-29)44(32-23-18-28-10-3-4-11-30(28)25-32)36-15-9-17-39-40(36)34-13-6-8-16-38(34)45-39/h3-25H,1-2H3
BTVDCBAPOLLJSB-UHFFFAOYSA-N
CC1=C(C)N2C(=C1)C1=CC=CC=C1N=C2C1=CC=C(C=C1)N(C1=CC2=C(C=CC=C2)C=C1)C1=C2C(OC3=CC=CC=C23)=CC=C1
C41H29N3O
null
null
N-(4-{2,3-dimethylpyrrolo[1,2-c]quinazolin-5-yl}phenyl)-N-(naphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-amine
null
null
null
InChI=1S/C16H13F3N2O4S2/c1-3-27(24,25)14-9-6-8(16(17,18)19)4-5-10(9)26-13(14)12-15(23)21(2)11(22)7-20-12/h4-7,22H,3H2,1-2H3
BTVDPCDDLBKMDH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(SC2=CC=C(C=C12)C(F)(F)F)C1=NC=C(O)N(C)C1=O
C16H13F3N2O4S2
null
null
3-[3-(ethanesulfonyl)-5-(trifluoromethyl)-1-benzothiophen-2-yl]-6-hydroxy-1-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C18H12ClIN2O2/c1-2-24-18(23)8-16(13-6-14(19)11-22-10-13)17(9-21)12-4-3-5-15(20)7-12/h1,3-7,10-11,16-17H,8H2/t16-,17-/m1/s1
BTVIXHUUJVJVJL-IAGOWNOFSA-N
ClC1=CC(=CN=C1)[C@@H](CC(=O)OC#C)[C@H](C#N)C1=CC(I)=CC=C1
C18H12ClIN2O2
null
null
ethynyl (3S,4S)-3-(5-chloropyridin-3-yl)-4-cyano-4-(3-iodophenyl)butanoate
null
null
null
InChI=1S/C24H24FN7O2/c1-4-6-16-7-5-8-21(32-24(33)30(3)28-29-32)20(16)14-34-22-12-11-18(13-19(22)17-9-10-17)31-23(25)26-15(2)27-31/h4-8,11-13,17H,9-10,14H2,1-3H3
BTVLMFACEMIKCW-UHFFFAOYSA-N
CC=CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)N1N=C(C)N=C1F)C1CC1
C24H24FN7O2
null
null
1-(2-{[2-cyclopropyl-4-(5-fluoro-3-methyl-1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C83H115N15O14/c1-47(2)39-60-72(101)90-62(43-51-23-16-15-17-24-51)78(107)97-37-21-29-64(97)74(103)92-68(49(5)6)76(105)87-59(28-20-36-85-81(110)112-83(12,13)14)71(100)89-61(40-48(3)4)73(102)91-63(44-57-46-96(95-94-57)45-52-41-55-33-31-53-25-18-26-54-32-34-56(42-52)67(55)66(53)54)79(108)98-38-22-30-65(98)75(104)9...
BTVMXIGXGIPEFC-NDUFNOBISA-N
[H][C@@]12CCCN1C(=O)[C@@H](CC1=CN(CC3=CC4=CC=C5C=CC=C6C=CC(=C3)C4=C56)N=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C
C83H115N15O14
null
null
tert-butyl N-{3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-21-benzyl-27-(3-{[(tert-butoxy)carbonyl]amino}propyl)-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-bis(propan-2-yl)-3-({1-[(pyren-2-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,4,7,10,13,19,22,25,28,31-decaazatricyclo[31.3.0.0¹⁵,¹⁹]hexatriaconta...
null
null
null
InChI=1S/C21H32BNO6/c1-18(2,3)27-17(24)23-21(12-25-13-21)14-26-16-10-8-15(9-11-16)22-28-19(4,5)20(6,7)29-22/h8-11H,12-14H2,1-7H3,(H,23,24)
BTVRKZJYXRNELN-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC3(COC3)NC(=O)OC(C)(C)C
C21H32BNO6
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC3(COC3)NC(=O)OC(C)(C)C
tert-butyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
tert-butyl N-(3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl}oxetan-3-yl)carbamate
null
{"ca":1,"jp":1}
null
InChI=1S/C9H8F2N2O/c1-13-4-12-9-7(13)2-6(10)5(3-14)8(9)11/h2,4,14H,3H2,1H3
BTVRLVOIFCYGHL-UHFFFAOYSA-N
CN1C=NC2=C(F)C(CO)=C(F)C=C12
C9H8F2N2O
null
null
(4,6-difluoro-1-methyl-1H-1,3-benzodiazol-5-yl)methanol
null
null
null
InChI=1S/C16H13BrN4O2/c1-10-14(8-15(22)23)16(11-2-4-12(17)5-3-11)21(20-10)13-6-7-18-19-9-13/h2-7,9H,8H2,1H3,(H,22,23)
BTVUROUCIKCAKP-UHFFFAOYSA-N
CC1=NN(C(=C1CC(O)=O)C1=CC=C(Br)C=C1)C1=CN=NC=C1
C16H13BrN4O2
null
null
2-[5-(4-bromophenyl)-3-methyl-1-(pyridazin-4-yl)-1H-pyrazol-4-yl]acetic acid
null
null
null
InChI=1S/C25H21ClF2N2O3/c26-17-5-4-16(22(28)13-17)14-30-25(32)23-21(10-11-29-24(23)31)15-2-1-3-20(12-15)33-19-8-6-18(27)7-9-19/h1-9,12-13,21,23H,10-11,14H2,(H,29,31)(H,30,32)
BTVVUZYBTGMVOP-UHFFFAOYSA-N
FC1=CC=C(OC2=CC=CC(=C2)C2CCNC(=O)C2C(=O)NCC2=C(F)C=C(Cl)C=C2)C=C1
C25H21ClF2N2O3
null
null
N-[(4-chloro-2-fluorophenyl)methyl]-4-[3-(4-fluorophenoxy)phenyl]-2-oxopiperidine-3-carboxamide
null
null
null
InChI=1S/C24H28N6O3S/c1-5-17-10-8-12-20(32-6-2)23(17)29-15-14-22(25-29)33-16-18-19(11-9-13-21(18)34-7-3)30-24(31)28(4)26-27-30/h8-15H,5-7,16H2,1-4H3
BTVXQQCAUQCCNL-UHFFFAOYSA-N
CCOC1=C(N2C=CC(OCC3=C(C=CC=C3SCC)N3N=NN(C)C3=O)=N2)C(CC)=CC=C1
C24H28N6O3S
null
null
1-[2-({[1-(2-ethoxy-6-ethylphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(ethylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H29N5O/c1-3-10-30(11-4-1)32-17-20-33(21-18-32)40-29-41(50-45(49-40)35-13-5-2-6-14-35)34-22-24-36(25-23-34)46-51-42(38-26-19-31-12-7-8-15-37(31)28-38)44-43(52-46)39-16-9-27-48-47(39)53-44/h1-29H
BTVXXIFJYQBHAX-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=NC7=C(C(=N6)C8=CC9=CC=CC=C9C=C8)OC1=C7C=CC=N1
C47H29N5O
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=NC7=C(C(=N6)C8=CC9=CC=CC=C9C=C8)OC1=C7C=CC=N1
6-naphthalen-2-yl-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
4-[4-(6-{[1,1'-biphenyl]-4-yl}-2-phenylpyrimidin-4-yl)phenyl]-6-(naphthalen-2-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C43H67N13O22S/c1-14(46-33(67)16(3)48-35(69)18(5)50-37(71)20(7)52-39(73)22(44)13-79)31(65)45-15(2)32(66)47-17(4)34(68)49-19(6)36(70)51-21(8)38(72)53-23(9-27(57)58)40(74)54-24(10-28(59)60)41(75)55-25(11-29(61)62)42(76)56-26(43(77)78)12-30(63)64/h14-26,79H,9-13,44H2,1-8H3,(H,45,65)(H,46,67)(H,47,66)(H,48,69)(H,49...
BTVYRJNEJZRYCT-YLPMPPPOSA-N
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C43H67N13O22S
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-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]propanamido]propanamido]propanamido]propanamido]propanamido]propanamido]propanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-carboxypropanamido]butanedioic acid
null
null
null
InChI=1S/C44H79N15O16/c1-22(2)34(42(73)56-27(11-8-20-51-44(49)50)39(70)58-30(21-60)41(72)57-29(43(74)75)14-17-33(64)65)59-40(71)28(13-15-31(48)61)55-38(69)26(10-5-7-19-46)53-35(66)23(3)52-37(68)25(9-4-6-18-45)54-36(67)24(47)12-16-32(62)63/h22-30,34,60H,4-21,45-47H2,1-3H3,(H2,48,61)(H,52,68)(H,53,66)(H,54,67)(H,55,69)(H...
BTVYZDGHEJHKFB-AKLVUHSOSA-N
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C44H79N15O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]propanamido]hexanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]pentanedioic acid
null
null
null
InChI=1S/C80H135N21O26/c1-38(2)26-50(91-67(113)47(18-13-15-23-81)88-66(112)46(83)32-61(105)106)70(116)87-43(11)65(111)99-58(36-102)76(122)96-55(33-62(107)108)74(120)94-53(29-41(7)8)75(121)100-64(44(12)103)78(124)90-48(19-14-16-24-82)68(114)92-52(28-40(5)6)72(118)93-51(27-39(3)4)71(117)89-49(21-22-60(84)104)69(115)95-54...
BTWDRXOJLBAFIG-YSOCHEFTSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O
C80H135N21O26
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]hexanamido]-4-me...
null
null
null
InChI=1S/C21H29N5O6S/c1-14-18(25(2)13-23-14)12-32-16-6-4-15(5-7-16)26-10-9-21(22,20(26)28)17(19(27)24-29)8-11-33(3,30)31/h4-7,13,17,29H,8-12,22H2,1-3H3,(H,24,27)/t17-,21+/m1/s1
BTWFTFOJGDPBJW-UTKZUKDTSA-N
CN1C=NC(C)=C1COC1=CC=C(C=C1)N1CC[C@](N)([C@H](CC[S](C)(=O)=O)C(=O)NO)C1=O
C21H29N5O6S
CN1C=NC(C)=C1COC1=CC=C(C=C1)N1CCC(N)(C(CCS(C)(=O)=O)C(=O)NO)C1=O
null
(2S)-2-[(3S)-3-amino-1-{4-[(1,4-dimethyl-1H-imidazol-5-yl)methoxy]phenyl}-2-oxopyrrolidin-3-yl]-N-hydroxy-4-methanesulfonylbutanamide
null
null
null
InChI=1S/C24H28Cl2N6O2/c1-24(14-34-13-21(24)33)31-6-4-30(5-7-31)20-9-15-10-22(27-11-16(15)8-18(20)25)29-19-12-28-32(23(19)26)17-2-3-17/h8-12,17,21,33H,2-7,13-14H2,1H3,(H,27,29)/t21-,24+/m1/s1
BTWVQBUAYBHIFY-CCUNMMPZSA-N
C[C@@]1(COC[C@H]1O)N1CCN(CC1)C1=CC2=C(C=NC(NC3=C(Cl)N(N=C3)C3CC3)=C2)C=C1Cl
C24H28Cl2N6O2
CC1(COCC1O)N1CCN(CC1)C1=CC2=C(C=NC(NC3=C(Cl)N(N=C3)C3CC3)=C2)C=C1Cl
null
(3S,4S)-4-(4-{7-chloro-3-[(5-chloro-1-cyclopropyl-1H-pyrazol-4-yl)amino]isoquinolin-6-yl}piperazin-1-yl)-4-methyloxolan-3-ol
null
null
null
InChI=1S/C61H91N17O23S/c1-29(67-44(83)24-66-52(92)37(17-19-45(84)85)71-57(97)42(26-80)77-54(94)36(16-11-21-65-61(63)64)70-56(96)41(25-79)75-50(90)30(2)68-51(91)35(62)28-102)48(88)76-43(27-81)58(98)78-47(32(4)82)59(99)72-38(18-20-46(86)87)53(93)69-31(3)49(89)73-39(22-33-12-7-5-8-13-33)55(95)74-40(60(100)101)23-34-14-9-6...
BTWVSONHQOHTBN-JFURYTTBSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C61H91N17O23S
CC(O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(N)CS)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-carboxybutanamido]acetamido}propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbo...
null
null
null
InChI=1S/C25H13F11N4O/c26-21(27)19-11-37-40(39-19)12-9-16(24(31,32)33)20(17(10-12)25(34,35)36)14-6-2-4-8-18(14)38-22(41)13-5-1-3-7-15(13)23(28,29)30/h1-11,21H,(H,38,41)
BTWXRBXJJPFWBL-UHFFFAOYSA-N
FC(F)C1=NN(N=C1)C1=CC(=C(C2=C(NC(=O)C3=C(C=CC=C3)C(F)(F)F)C=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C25H13F11N4O
null
null
N-{4'-[4-(difluoromethyl)-2H-1,2,3-triazol-2-yl]-2',6'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C26H35NO6/c1-5-32-26(4)12-16-18(14-31-23(16)29)22(17-11-25(2,3)13-19(17)26)33-24(30)21(28)20(27)15-9-7-6-8-10-15/h6-10,17,19-22,28H,5,11-14,27H2,1-4H3/t17-,19-,20-,21+,22+,26-/m0/s1
BTXDWXUHIWXONB-OGMMQYRDSA-N
[H][C@]12CC(C)(C)C[C@]1([H])[C@](C)(CC1=C(COC1=O)[C@@H]2OC(=O)[C@H](O)[C@@H](N)C1=CC=CC=C1)OCC
C26H35NO6
[H]C12CC(C)(C)CC1([H])C(C)(CC1=C(COC1=O)C2OC(=O)C(O)C(N)C1=CC=CC=C1)OCC
null
(4R,4aS,7aS,8S)-8-ethoxy-6,6,8-trimethyl-1-oxo-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-4-yl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
null
null
null
InChI=1S/C25H23ClF2N4O4S/c1-4-37(34,35)23-21(29-20-10-9-15(12-30(20)23)17-7-5-6-8-18(17)26)31-14-25(2,3)32-13-16(36-24(27)28)11-19(32)22(31)33/h5-13,24H,4,14H2,1-3H3
BTXMYOFNPVEZOJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=C(Cl)C=CC=C1)N1CC(C)(C)N2C=C(OC(F)F)C=C2C1=O
C25H23ClF2N4O4S
null
null
2-[6-(2-chlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-7-(difluoromethoxy)-4,4-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C17H13ClO2/c1-12-2-7-14(8-3-12)17(20)16(19)11-6-13-4-9-15(18)10-5-13/h2-11H,1H3/b11-6+
BTXOVACRDLYCCB-IZZDOVSWSA-N
CC1=CC=C(C=C1)C(=O)C(=O)\C=C\C1=CC=C(Cl)C=C1
C17H13ClO2
null
null
(3E)-4-(4-chlorophenyl)-1-(4-methylphenyl)but-3-ene-1,2-dione
null
null
null
InChI=1S/C18H16F3N5O2/c19-18(20,21)17-24-15(25-28-17)12-6-4-11(5-7-12)8-26-9-14(22-10-26)16(27)23-13-2-1-3-13/h4-7,9-10,13H,1-3,8H2,(H,23,27)
BTXVVXFFPQXQOZ-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(CN2C=NC(=C2)C(=O)NC2CCC2)C=C1
C18H16F3N5O2
null
null
N-cyclobutyl-1-({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C22H21F3N2O4S/c1-6-15(28)31-19-18(21(29)27(4)26-20(19)30-5)17-14(32-22(23,24)25)10-9-13-11(2)7-8-12(3)16(13)17/h7-10H,6H2,1-5H3
BTXXIANYHSGIAK-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(SC(F)(F)F)C=CC2=C1C(C)=CC=C2C
C22H21F3N2O4S
null
null
5-{5,8-dimethyl-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C13H8ClN3O/c14-13-10(8-18)12-7-6-11(15-17(12)16-13)9-4-2-1-3-5-9/h1-8H
BTXZLIGCJCRCAQ-UHFFFAOYSA-N
ClC1=NN2N=C(C=CC2=C1C=O)C1=CC=CC=C1
C13H8ClN3O
C1=CC=C(C=C1)C2=NN3C(=C(C(=N3)Cl)C=O)C=C2
2-chloro-6-phenylpyrazolo[1,5-b]pyridazine-3-carbaldehyde
2-chloro-6-phenylpyrazolo[1,5-b]pyridazine-3-carbaldehyde
{"alternativeParents":["CHEMONTID:0003213","CHEMONTID:0002279","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004147","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C17H14Cl2F2N4O/c1-3-26-9-7-11(20)14(12(21)8-9)23-15-16(25(2)24-17(15)19)13-10(18)5-4-6-22-13/h4-8,23H,3H2,1-2H3
BTYBKKMVJSPHNN-UHFFFAOYSA-N
CCOC1=CC(F)=C(NC2=C(N(C)N=C2Cl)C2=C(Cl)C=CC=N2)C(F)=C1
C17H14Cl2F2N4O
null
null
3-chloro-5-(3-chloropyridin-2-yl)-N-(4-ethoxy-2,6-difluorophenyl)-1-methyl-1H-pyrazol-4-amine
null
null
null