Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/2C18H15P.C9H6N.C9H7.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-9-5-7-10-8-6-9;1-2-5-9-7-3-6-8(9)4-1;/h2*1-15H;3-8H;1-7H;/q;;2*-1;+2
AVNIQDWKUHDTNE-UHFFFAOYSA-N
[P](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[Ru++]1234([P](C5=CC=CC=C5)(C5=CC=CC=C5)C5=CC=CC=C5)([C-]#CC=CC5=CC=NC=C5)[C]56=CC=CC=[C]15[CH]2=[CH]3[CH-]46 |c:3,5,10,12,17,19,26,28,33,35,40,42,51,53,58,65,t:1,8,15,24,31,38,49,(9.33,5.34,;8.09,4.65,;8.09,3.11,;6.76,2.34,;5.43,3.11,;5.43,4.65,;6.76,5.42,;10.55,4.61,;10.54,3....
C54H43NP2Ru
[P](C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)[Ru++]1234([P](C5=CC=CC=C5)(C5=CC=CC=C5)C5=CC=CC=C5)([C-]#CC=CC5=CC=NC=C5)[C]56=CC=CC=[C]15[CH]2=[CH]3[CH-]46
null
null
null
null
null
InChI=1S/C42H65N9O16S/c1-5-21(2)32(50-39(63)29(19-53)48-38(62)28(18-52)47-34(58)24-12-9-14-43-24)40(64)46-26(16-23-10-7-6-8-11-23)36(60)45-27(17-31(56)57)37(61)51-33(22(3)55)41(65)44-25(13-15-68-4)35(59)49-30(20-54)42(66)67/h6-8,10-11,21-22,24-30,32-33,43,52-55H,5,9,12-20H2,1-4H3,(H,44,65)(H,45,60)(H,46,64)(H,47,58)(H,...
AVNISADZHITDQK-DIPITQIHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
C42H65N9O16S
null
null
(3S)-3-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-[(2S)-2-[(2S,3S)-2-[(2S)-3-hydroxy-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]-3-methylpentanamido]-3-phenylpropanamido]propanoic acid
null
null
null
InChI=1S/C28H36N3O2/c1-20-8-11-26-24(16-20)25-18-31(3,19-33-28(32)23-6-4-5-7-23)15-13-27(25)30(26)14-12-22-10-9-21(2)29-17-22/h8-11,16-17,23H,4-7,12-15,18-19H2,1-3H3/q+1
AVNKBGWDOAJRTG-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C2C[N+](CC3)(C)COC(=O)C4CCCC4)CCC5=CN=C(C=C5)C
C28H36N3O2
CC1=CC2=C(C=C1)N(C3=C2C[N+](CC3)(C)COC(=O)C4CCCC4)CCC5=CN=C(C=C5)C
[2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl cyclopentanecarboxylate
2-[(cyclopentanecarbonyloxy)methyl]-2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0004152","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004225","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"...
null
null
InChI=1S/C81H134N26O22/c1-37(2)26-50(69(118)94-43(13)64(113)93-44(14)65(114)95-48(22-18-24-90-80(85)86)67(116)101-56(32-59(84)110)76(125)106-61(40(7)8)77(126)103-51(27-38(3)4)70(119)99-52(28-39(5)6)74(123)107-63(42(11)12)79(128)129)98-73(122)57(33-60(111)112)102-68(117)49(23-19-25-91-81(87)88)96-71(120)54(30-46-34-89-3...
AVNPSMFEORBEKU-XCSHAVLLSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C81H134N26O22
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-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-4-methylpentana...
null
null
null
InChI=1S/C19H15F7N2O5/c20-11-4-5-12(32-16-27-8-10(9-28-16)18(24,25)26)14-13(11)15(29)33-19(14,30)31-7-3-1-2-6-17(21,22)23/h4-5,8-9,30H,1-3,6-7H2
AVNUWYZJVNGKAR-UHFFFAOYSA-N
OC1(OCCCCCC(F)(F)F)OC(=O)C2=C(F)C=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C19H15F7N2O5
null
null
7-fluoro-3-hydroxy-3-[(6,6,6-trifluorohexyl)oxy]-4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C18H11ClF5N7O2/c1-29-17(32)31(28-27-29)13-7-9(20)6-11(19)10(13)8-33-15-4-5-30(26-15)12-2-3-14(18(22,23)24)25-16(12)21/h2-7H,8H2,1H3
AVNVMCMVRJZBGW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(F)N=C(C=C2)C(F)(F)F)C(Cl)=CC(F)=C1
C18H11ClF5N7O2
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(F)N=C(C=C2)C(F)(F)F)C(Cl)=CC(F)=C1
null
1-{3-chloro-5-fluoro-2-[({1-[2-fluoro-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H22Cl3N5O/c1-31(12-18-6-7-19(25)11-21(18)26)30-23(13-32-15-28-14-29-32)20-8-4-16(9-22(20)27)3-5-17-10-24(17)33-2/h4,6-9,11,14-15,17,24H,10,12-13H2,1-2H3
AVNWGHGFQDLEGU-UHFFFAOYSA-N
COC1CC1C#CC1=CC(Cl)=C(C=C1)C(CN1C=NC=N1)=NN(C)CC1=C(Cl)C=C(Cl)C=C1
C24H22Cl3N5O
null
null
1-(2-{2-chloro-4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-{2-[(2,4-dichlorophenyl)methyl]-2-methylhydrazin-1-ylidene}ethyl)-1H-1,2,4-triazole
null
null
null
InChI=1S/C30H30O5/c1-2-12-25-26(24-17-10-5-11-18-24)19-30(27(25)31,28(32)34-20-22-13-6-3-7-14-22)29(33)35-21-23-15-8-4-9-16-23/h3-11,13-18,25-26H,2,12,19-21H2,1H3/t25-,26-/m0/s1
AVOBWDPORQXIQQ-QYRYXDJWSA-N
CCC[C@H]1[C@@H](CC(C(=O)OCC2=CC=CC=C2)(C(=O)OCC2=CC=CC=C2)C1=O)C1=CC=CC=C1
C30H30O5
CCCC1C(CC(C(=O)OCC2=CC=CC=C2)(C(=O)OCC2=CC=CC=C2)C1=O)C1=CC=CC=C1
null
1,1-dibenzyl (3S,4R)-2-oxo-4-phenyl-3-propylcyclopentane-1,1-dicarboxylate
null
null
null
InChI=1S/C24H27F3GeN2O3/c1-16-13-22(31)30(23(16)33-24(25,26)27)21-12-7-6-9-19(21)15-32-29-17(2)18-10-8-11-20(14-18)28(3,4)5/h6-12,14H,13,15H2,1-5H3/b29-17-
AVOCWXSAWMOPQR-RHANQZHGSA-N
C\C(=N\OCC1=C(C=CC=C1)N1C(=O)CC(C)=C1OC(F)(F)F)C1=CC(=CC=C1)[Ge](C)(C)C |c:7,9,17,27,29,t:5,25,(13.27,6.67,;12.5,5.33,;10.96,5.33,;10.19,4,;8.65,4,;7.88,2.67,;6.34,2.67,;5.57,1.33,;6.34,,;7.88,,;8.65,1.33,;5.57,4,;6.2,5.41,;7.71,5.73,;5.06,6.44,;3.72,5.67,;2.32,6.29,;4.04,4.16,;3.01,3.02,;1.51,3.34,;.48,2.19,;,3.66,;1....
C24H27F3GeN2O3
null
null
4-methyl-5-(trifluoromethoxy)-1-[2-({[(Z)-{1-[3-(trimethylgermyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]-2,3-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C14H15ClN8O2/c15-9-6-7(2-3-8(9)13(24)25)18-11-10-12(22-23-21-10)20-14(19-11)17-5-1-4-16/h2-3,6H,1,4-5,16H2,(H,24,25)(H3,17,18,19,20,21,22,23)
AVODGDJPKKCAJK-UHFFFAOYSA-N
NCCCNC1=NC(NC2=CC(Cl)=C(C=C2)C(O)=O)=C2NN=NC2=N1
C14H15ClN8O2
NCCCNC1=NC(NC2=CC(Cl)=C(C=C2)C(O)=O)=C2NN=NC2=N1
null
4-({5-[(3-aminopropyl)amino]-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}amino)-2-chlorobenzoic acid
null
null
null
InChI=1S/C22H21FN2O4/c1-11-6-9-14(23)15(10-11)25-20(13-7-8-13)12(2)24-19(22(25)29)21(28)18-16(26)4-3-5-17(18)27/h6,9-10,13,26H,3-5,7-8H2,1-2H3
AVODYBSVMVCNKI-UHFFFAOYSA-N
CC1=CC(N2C(=O)C(=NC(C)=C2C2CC2)C(=O)C2=C(O)CCCC2=O)=C(F)C=C1
C22H21FN2O4
null
null
6-cyclopropyl-1-(2-fluoro-5-methylphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H20ClF3N4O4S/c1-4-33-21-20(24)14(11-35-21)13-8-9-18(16(10-13)23(25,26)27)34-12-15-17(6-5-7-19(15)36-3)31-22(32)30(2)28-29-31/h5-11H,4,12H2,1-3H3
AVOJHAWJDICKCX-UHFFFAOYSA-N
CCOC1=C(Cl)C(=CO1)C1=CC(=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C23H20ClF3N4O4S
null
null
1-(2-{[4-(4-chloro-5-ethoxyfuran-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18N3OS.C10H8N2.Cu.2H2O/c18-13-9-5-4-6-11(13)10-15-17-14(19)16-12-7-2-1-3-8-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h4-6,9-10,12,16,18H,1-3,7-8H2;1-8H;;2*1H2/q-1;;+2;;/p-1
AVOLXRQAGHCKPE-UHFFFAOYSA-M
C1CCC(CC1)NC1=[S][Cu++]234[O-]C5=CC=CC=C5C=[N]2[N-]1.C1=CC=[N]3C(=C1)C1=CC=CC=[N]41.O.O
C24H29CuN5O3S
null
null
null
null
null
null
InChI=1S/C64H113N17O22/c1-9-33(6)49(78-52(90)36(68)17-10-13-23-65)60(98)74-41(29-47(88)89)63(101)81-26-16-20-44(81)58(96)71-38(19-12-15-25-67)54(92)77-48(32(4)5)59(97)72-37(18-11-14-24-66)53(91)73-40(28-46(86)87)56(94)70-39(21-22-45(69)85)55(93)79-51(35(8)84)62(100)80-50(34(7)83)61(99)76-43(30-82)57(95)75-42(64(102)103...
AVOOIERJAZFNIG-FXWSOKKVSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(O)=O
C64H113N17O22
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-3-carboxy-2-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylbutanamido]hexanamido]-3-carboxypropanamido]-4-carbamoylbutanamido]-3-hydroxybutanam...
null
null
null
InChI=1S/C22H16F2N4O3/c1-4-14-16(19(8-7-17(14)23)28-22(29)27(3)25-26-28)12-30-21-10-9-20(31-21)15-6-5-13(2)11-18(15)24/h1,5-11H,12H2,2-3H3
AVOPNSUAKUIULU-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(O2)C2=C(F)C=C(C)C=C2)C(C#C)=C(F)C=C1
C22H16F2N4O3
null
null
1-[3-ethynyl-4-fluoro-2-({[5-(2-fluoro-4-methylphenyl)furan-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H24O/c1-10(2)11-6-8-14(3)7-4-5-13(15)12(14)9-11/h12-13,15H,4-9H2,1-3H3
AVOPPHHCSPSFJV-UHFFFAOYSA-N
CC(C)=C1CCC2(C)CCCC(O)C2C1
C14H24O
null
null
4a-methyl-7-(propan-2-ylidene)-decahydronaphthalen-1-ol
null
null
null
InChI=1S/C15H16N8O6S/c1-9-10(13(25)21(2)19-9)12(24)11-14(26)22(15(27)23(20-11)5-4-16)7-30(28,8-29-3)18-6-17/h25H,5,7-8H2,1-3H3
AVOQRPYGAJLEDZ-UHFFFAOYSA-N
COC[S](=O)(CN1C(=O)N(CC#N)N=C(C(=O)C2=C(O)N(C)N=C2C)C1=O)=NC#N
C15H16N8O6S
null
null
2-(4-{[(cyanoimino)(methoxymethyl)oxo-λ⁶-sulfanyl]methyl}-6-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)acetonitrile
null
null
null
InChI=1S/C21H24F2N8O2S3/c1-5-34-17-14(10-11-24-25-17)18(35-6-2)26-27-20(33-19(22)23)36-12-15-13(3)8-7-9-16(15)31-21(32)30(4)28-29-31/h7-11,19H,5-6,12H2,1-4H3
AVORGXYJZSCOAL-UHFFFAOYSA-N
CCSC(=NN=C(OC(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=C(SCC)N=NC=C1
C21H24F2N8O2S3
null
null
1-[2-({[(difluoromethoxy)({2-[(ethylsulfanyl)[3-(ethylsulfanyl)pyridazin-4-yl]methylidene]hydrazin-1-ylidene})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H17N3O2/c1-2-3-9-11(14-16)12(15-17)13-10-7-5-4-6-8-10/h4-8,16-17H,2-3,9H2,1H3,(H,13,15)
AVOWPCFZPIJMQG-UHFFFAOYSA-N
CCCCC(=NO)C(NO)=NC1=CC=CC=C1
C12H17N3O2
null
null
N-hydroxy-2-(N-hydroxyimino)-N'-phenylhexanimidamide
null
null
null
InChI=1S/C20H15ClF2N2O4S/c1-5-12-14(11-8-10(28-20(22)23)6-7-13(11)30-12)15-16(29-19(27)9(2)3)17(21)24-25(4)18(15)26/h1,6-9,20H,2-4H3
AVOXKJYGCTWVMO-UHFFFAOYSA-N
CC(C)C(=O)OC1=C(C2=C(SC3=CC=C(OC(F)F)C=C23)C#C)C(=O)N(C)N=C1Cl
C20H15ClF2N2O4S
null
null
3-chloro-5-[5-(difluoromethoxy)-2-ethynyl-1-benzothiophen-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C34H35N3O5S/c1-38-28-19-17-27(18-20-28)23-41-33-31(36-37-35)34(43-29-15-9-4-10-16-29)42-30(24-39-21-25-11-5-2-6-12-25)32(33)40-22-26-13-7-3-8-14-26/h2-20,30-34H,21-24H2,1H3/t30-,31+,32-,33-,34-/m1/s1
AVOXXNBZCXAXRU-KKYNAJBLSA-N
COC1=CC=C(CO[C@H]2[C@H](OCC3=CC=CC=C3)[C@@H](COCC3=CC=CC=C3)O[C@H](SC3=CC=CC=C3)[C@H]2N=[N+]=[N-])C=C1
C34H35N3O5S
null
null
(2R,3S,4R,5S,6R)-3-azido-5-(benzyloxy)-6-[(benzyloxy)methyl]-4-[(4-methoxyphenyl)methoxy]-2-(phenylsulfanyl)oxane
null
null
null
InChI=1S/C29H40FN3O4/c1-21(2)20-36-26-12-8-22(9-13-26)16-31-27(34)33(17-23-6-10-25(30)11-7-23)19-24-14-15-32(18-24)28(35)37-29(3,4)5/h6-13,21,24H,14-20H2,1-5H3,(H,31,34)/t24-/m1/s1
AVPBTMAPOSTPSE-XMMPIXPASA-N
CC(C)COC1=CC=C(CNC(=O)N(C[C@@H]2CCN(C2)C(=O)OC(C)(C)C)CC2=CC=C(F)C=C2)C=C1
C29H40FN3O4
null
null
tert-butyl (3S)-3-({[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}methyl)pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C23H27N3O4S3/c1-23(2)11-15(27)18(16(28)12-23)19(29)14-13-25-20(21-24-6-10-33-21)26(22(14)30)7-3-5-17-31-8-4-9-32-17/h6,10,13,17,27H,3-5,7-9,11-12H2,1-2H3
AVPDECGMAVWMBB-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=CN=C(N(CCCC3SCCCS3)C2=O)C2=NC=CS2)C(=O)C1
C23H27N3O4S3
null
null
3-[3-(1,3-dithian-2-yl)propyl]-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-2-(1,3-thiazol-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C33H52FN5O3.ClH/c1-23(2)28-22-39(20-17-35-28)31(42)36-27(21-24-11-13-26(34)14-12-24)29(40)38-18-15-33(16-19-38,25-9-7-6-8-10-25)30(41)37-32(3,4)5;/h11-14,23,25,27-28,35H,6-10,15-22H2,1-5H3,(H,36,42)(H,37,41);1H/t27-,28-;/m1./s1
AVPFFELLTYDKHS-LTRMXRMOSA-N
Cl.CC(C)[C@H]1CN(CCN1)C(=O)N[C@H](CC1=CC=C(F)C=C1)C(=O)N1CCC(CC1)(C1CCCCC1)C(=O)NC(C)(C)C
C33H53ClFN5O3
null
null
(3S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(propan-2-yl)piperazine-1-carboxamide hydrochloride
null
null
null
InChI=1S/C33H31IO5/c1-35-29-20-30-27(18-25(29)14-9-17-37-21-23-10-5-3-6-11-23)32(34)33(39-30)26-15-16-28(31(19-26)36-2)38-22-24-12-7-4-8-13-24/h3-8,10-13,15-16,18-20H,9,14,17,21-22H2,1-2H3
AVPFZAMCCMCOEG-UHFFFAOYSA-N
COC1=C(CCCOCC2=CC=CC=C2)C=C2C(I)=C(OC2=C1)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
C33H31IO5
COC1=C(CCCOCC2=CC=CC=C2)C=C2C(I)=C(OC2=C1)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1
null
2-[4-(benzyloxy)-3-methoxyphenyl]-5-[3-(benzyloxy)propyl]-3-iodo-6-methoxy-1-benzofuran
null
null
null
InChI=1S/C42H25N3S3/c43-26-32-8-5-9-36-41(32)48-42(44-36)29-16-22-35(23-17-29)45(33-18-12-27(13-19-33)39-24-30-6-1-3-10-37(30)46-39)34-20-14-28(15-21-34)40-25-31-7-2-4-11-38(31)47-40/h1-25H
AVPHXOJLGROZBJ-UHFFFAOYSA-N
N#CC1=C2SC(=NC2=CC=C1)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC2=CC=CC=C2S1)C1=CC=C(C=C1)C1=CC2=CC=CC=C2S1
C42H25N3S3
null
null
2-(4-{bis[4-(1-benzothiophen-2-yl)phenyl]amino}phenyl)-1,3-benzothiazole-7-carbonitrile
null
null
null
InChI=1S/C19H17Cl2NO4.C19H11F8NO3/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24;20-11-5-4-8(6-10(11)18(22,23)24)9-7-31-17(30)14(9)16(29)28-13-3-1-2-12(21)15(13)19(25,26)27/h7-10H,2-6H2,1H3;1-6,9,14H,7H2,(H,28,29)/b16-10-;/t;9-,14+/m.1/s1
AVPKTOSIHXVUTR-YDOPHJTGSA-N
CCOC(=O)C(\Cl)=C\C1=C(Cl)C=CC(=C1)N1C(=O)C2=C(CCCC2)C1=O.FC1=CC=CC(NC(=O)[C@@H]2[C@H](COC2=O)C2=CC(=C(F)C=C2)C(F)(F)F)=C1C(F)(F)F
C38H28Cl2F8N2O7
null
null
(3S,4S)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxooxolane-3-carboxamide; ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
null
null
null
InChI=1S/C18H19ClO5/c1-5-23-18(21)15-11(3)24-10(2)14(17(20)22-4)16(15)12-6-8-13(19)9-7-12/h6-9,16H,5H2,1-4H3
AVPNLAMVZBVGHX-UHFFFAOYSA-N
CCOC(=O)C1=C(C)OC(C)=C(C1C1=CC=C(Cl)C=C1)C(=O)OC
C18H19ClO5
CCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
3-ethyl 5-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000086","CHEMONTID:0000346","CHEMONTID:0001030","CHEMONTID:0003891","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Chlorobenzene","Aryl chloride","Aryl...
{"us":1}
null
InChI=1S/C27H34O14S/c1-13(28)36-20-12-35-26(24(39-16(4)31)22(20)37-14(2)29)34-11-19-21(33)23(38-15(3)30)25(40-17(5)32)27(41-19)42-18-9-7-6-8-10-18/h6-10,19-27,33H,11-12H2,1-5H3/t19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1
AVPSEAZCDMPUGU-OQQWNKIZSA-N
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OC(=O)C)OC(=O)C)O
C27H34O14S
CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)SC3=CC=CC=C3)OC(=O)C)OC(=O)C)O
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] acetate
(2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-3-hydroxy-6-(phenylsulfanyl)oxan-2-yl]methoxy}oxan-3-yl acetate
null
null
null
InChI=1S/C28H33ClF4N6O2/c29-21-8-19(40)9-23(24(21)28(31,32)33)37-7-4-20-22(14-37)35-26(36-25(20)38-12-17-2-3-18(13-38)34-17)41-15-27-5-1-6-39(27)11-16(30)10-27/h8-9,16-18,34,40H,1-7,10-15H2/t16-,17?,18?,27+/m1/s1/i6D2,16D
AVPSISYYNWEOLX-VUYBLTOCSA-N
[2H]C1([2H])CC[C@@]2(COC3=NC(N4CC5CCC(C4)N5)=C4CCN(CC4=N3)C3=C(C(Cl)=CC(O)=C3)C(F)(F)F)C[C@@]([2H])(F)CN12
C28H33ClF4N6O2
null
null
3-(2-{[(2R,7aS)-2-fluoro-hexahydro(2,5,5-²H₃)-1H-pyrrolizin-7a-yl]methoxy}-4-{3,8-diazabicyclo[3.2.1]octan-3-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)-5-chloro-4-(trifluoromethyl)phenol
null
null
null
InChI=1S/C24H26F3N3O4/c1-5-22(31)30(32)19-12-18(24(25,26)27)9-7-17(19)14-34-20-10-8-16(11-15(20)3)23-21(33-6-2)13-29(4)28-23/h7-13,32H,5-6,14H2,1-4H3
AVPWBZJRYYAHJW-UHFFFAOYSA-N
CCOC1=CN(C)N=C1C1=CC(C)=C(OCC2=C(C=C(C=C2)C(F)(F)F)N(O)C(=O)CC)C=C1
C24H26F3N3O4
null
null
N-(2-{[4-(4-ethoxy-1-methyl-1H-pyrazol-3-yl)-2-methylphenoxy]methyl}-5-(trifluoromethyl)phenyl)-N-hydroxypropanamide
null
null
null
InChI=1S/C36H38F7N5O6/c1-22-31(46-17-15-45(16-18-46)19-24-11-12-30(54-24)36(41,42)43)32(50)48(34(52)47(22)20-25-26(35(38,39)40)9-6-10-27(25)37)21-28(23-7-4-3-5-8-23)44-14-13-29(49)33(51)53-2/h3-12,28-29,44,49H,13-21H2,1-2H3/t28-,29?/m0/s1
AVPWVKPKMJGJHW-XLTVJXRZSA-N
COC(=O)C(O)CCN[C@@H](CN1C(=O)N(CC2=C(C=CC=C2F)C(F)(F)F)C(C)=C(N2CCN(CC3=CC=C(O3)C(F)(F)F)CC2)C1=O)C1=CC=CC=C1
C36H38F7N5O6
null
null
methyl 4-{[(1R)-2-(3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-5-(4-{[5-(trifluoromethyl)furan-2-yl]methyl}piperazin-1-yl)-1,2,3,6-tetrahydropyrimidin-1-yl)-1-phenylethyl]amino}-2-hydroxybutanoate
null
null
null
InChI=1S/C23H23F2N5O2S/c1-12(2)21-22(33-14(4)26-21)15-9-13(3)20(10-18(15)25)32-11-16-17(24)7-6-8-19(16)30-23(31)29(5)27-28-30/h6-10,12H,11H2,1-5H3
AVPWWRQNAQZSQJ-UHFFFAOYSA-N
CC(C)C1=C(SC(C)=N1)C1=C(F)C=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C(C)=C1
C23H23F2N5O2S
null
null
1-[3-fluoro-2-({5-fluoro-2-methyl-4-[2-methyl-4-(propan-2-yl)-1,3-thiazol-5-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H24N10OS2/c1-2-27-13-18-28-8-9-34(18)17-7-6-16(12-29-17)30-22(35)20-21(36-19(11-25)31-20)14-4-3-5-15(10-14)23-32-33-24(26)37-23/h3-10,12,27H,2,11,13,25H2,1H3,(H2,26,33)(H,30,35)
AVPYLIPHQJRUMT-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=NC=C(NC(=O)C2=C(SC(CN)=N2)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C24H24N10OS2
null
null
5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-(aminomethyl)-N-(6-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C63H88N14O7.C2HF3O2/c64-31-15-11-25-48(68)57(79)74-52(29-13-17-33-66)60(82)76-54(35-44-39-70-49-26-9-7-23-46(44)49)58(80)72-41-63(37-42-19-3-1-4-20-42,38-43-21-5-2-6-22-43)62(84)77-55(36-45-40-71-50-27-10-8-24-47(45)50)61(83)75-53(30-14-18-34-67)59(81)73-51(56(69)78)28-12-16-32-65;3-2(4,5)1(6)7/h1-10,19-24,26-...
AVQAQLVTTHQMTI-IKDUNSIXSA-N
OC(=O)C(F)(F)F.NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(CC1=CC=CC=C1)(CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
C65H89F3N14O9
null
null
(2S)-6-amino-N-[(1S)-1-[(2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2,2-dibenzylethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]-2-[(2S)-2,6-diaminohexanamido]hexanamide; trifluoroacetic acid
null
null
null
InChI=1S/C13H11F6N3O3S.ClH/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)5-22-6-9(4-20)21-11(22)26(23,24)25;/h1-3,6H,4-5,20H2,(H,23,24,25);1H
AVQJUMXMTLVLFG-UHFFFAOYSA-N
Cl.NCC1=CN(CC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)[S](O)(=O)=O
C13H12ClF6N3O3S
Cl.NCC1=CN(CC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F)C(=N1)S(O)(=O)=O
null
4-(aminomethyl)-1-{[2,4-bis(trifluoromethyl)phenyl]methyl}-1H-imidazole-2-sulfonic acid hydrochloride
null
null
null
InChI=1S/C45H33F9N2/c1-41(2)30-13-5-9-17-36(30)55(37-18-10-6-14-31(37)41)28-21-26(40-34(44(49,50)51)23-27(43(46,47)48)24-35(40)45(52,53)54)22-29(25-28)56-38-19-11-7-15-32(38)42(3,4)33-16-8-12-20-39(33)56/h5-25H,1-4H3
AVQLPXGFSIALOE-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC(=CC(=C2)N2C3=CC=CC=C3C(C)(C)C3=CC=CC=C23)C2=C(C=C(C=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)C2=CC=CC=C12
C45H33F9N2
null
null
10-[5-(9,9-dimethyl-9,10-dihydroacridin-10-yl)-2',4',6'-tris(trifluoromethyl)-[1,1'-biphenyl]-3-yl]-9,9-dimethyl-9,10-dihydroacridine
null
null
null
InChI=1S/C39H70N12O14/c1-17(2)14-25(34(60)44-20(6)31(57)45-21(7)38(64)65)48-32(58)23(10-9-13-43-39(41)42)46-33(59)24(11-12-28(54)55)47-37(63)29(22(8)53)51-35(61)26(15-18(3)4)49-36(62)27(16-52)50-30(56)19(5)40/h17-27,29,52-53H,9-16,40H2,1-8H3,(H,44,60)(H,45,57)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,50,56)(H,51,61)(H,54,...
AVQLXSYVLXKYFD-CMTJIJKYSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
C39H70N12O14
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H31NO3/c1-4-17-20(15-11-12-15)22-14(3)18(21(17)25-19(23)5-2)13-24-16-9-7-6-8-10-16/h15-16H,4-13H2,1-3H3
AVQMYTZTCOLJMV-UHFFFAOYSA-N
CCC(=O)OC1=C(COC2CCCCC2)C(C)=NC(C2CC2)=C1CC
C21H31NO3
null
null
3-[(cyclohexyloxy)methyl]-6-cyclopropyl-5-ethyl-2-methylpyridin-4-yl propanoate
null
null
null
InChI=1S/C28H32F4N6O3S/c1-42(40,41)38-15-3-5-24(36-27(34-18-33)35-23-12-8-21(9-13-23)28(30,31)32)25(38)26(39)37-14-2-4-20(17-37)16-19-6-10-22(29)11-7-19/h6-13,20,24-25H,2-5,14-17H2,1H3,(H2,34,35,36)
AVQOFYGMWXDJOA-UHFFFAOYSA-N
C[S](=O)(=O)N1CCCC(N=C(NC#N)NC2=CC=C(C=C2)C(F)(F)F)C1C(=O)N1CCCC(CC2=CC=C(F)C=C2)C1
C28H32F4N6O3S
null
null
N'-cyano-N''-(2-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-methanesulfonylpiperidin-3-yl)-N-[4-(trifluoromethyl)phenyl]guanidine
null
null
null
InChI=1S/C19H19F3N4O2S/c1-11-6-13(26-10-14(28-3)9-24-26)8-23-16(11)7-12(2)25-18(27)17-15(4-5-29-17)19(20,21)22/h4-6,8-10,12H,7H2,1-3H3,(H,25,27)
AVQOLPXPMUPSFX-UHFFFAOYSA-N
COC1=CN(N=C1)C1=CN=C(CC(C)NC(=O)C2=C(C=CS2)C(F)(F)F)C(C)=C1
C19H19F3N4O2S
null
null
N-{1-[5-(4-methoxy-1H-pyrazol-1-yl)-3-methylpyridin-2-yl]propan-2-yl}-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/C23H20F2N10O4S/c1-2-29-40(37,38)22-20(33-7-8-34-17(21(33)36)10-19(31-34)39-23(24)25)30-18-9-14(5-6-32(18)22)16-4-3-15(11-27-16)35-13-26-12-28-35/h3-6,9-13,23,29H,2,7-8H2,1H3
AVQQTWGCNVVAIK-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C=N1)N1C=NC=N1)N1CCN2N=C(OC(F)F)C=C2C1=O
C23H20F2N10O4S
null
null
2-[2-(difluoromethoxy)-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-N-ethyl-7-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C35H40N4O2/c1-2-20-38-23-27-21-29-30-14-9-19-34(30,38)35(27,26-17-15-24(22-36)16-18-26)39(33(41)25-10-5-3-6-11-25)31(29)32(40)37-28-12-7-4-8-13-28/h2-3,5-6,10-11,15-18,27-31H,1,4,7-9,12-14,19-21,23H2,(H,37,40)/t27-,29+,30+,31-,34-,35+/m0/s1
AVQQVLBLNWBTRZ-XBQCKUTASA-N
[H][C@@]12CN(CC=C)[C@@]34CCC[C@]3([H])[C@@]([H])(C1)[C@H](N(C(=O)C1=CC=CC=C1)[C@]24C1=CC=C(C=C1)C#N)C(=O)NC1CCCCC1
C35H40N4O2
null
null
(1R,2R,6S,9S,10S,12S)-11-benzoyl-10-(4-cyanophenyl)-N-cyclohexyl-7-(prop-2-en-1-yl)-7,11-diazatetracyclo[7.3.1.0²,⁶.0⁶,¹⁰]tridecane-12-carboxamide
null
null
null
InChI=1S/C14H17NO2/c1-10(9-16)4-5-13-6-7-14(11(2)8-13)15-12(3)17/h6-8,10,16H,9H2,1-3H3,(H,15,17)
AVQVPBBKPWRCOZ-UHFFFAOYSA-N
CC(CO)C#CC1=CC(C)=C(NC(C)=O)C=C1
C14H17NO2
null
null
N-[4-(4-hydroxy-3-methylbut-1-yn-1-yl)-2-methylphenyl]acetamide
null
null
null
InChI=1S/C57H41NS/c1-57(2)50-22-10-9-18-49(50)54-47(20-11-23-51(54)57)48-21-13-25-53-56(48)55-46(19-12-24-52(55)59-53)42-30-36-45(37-31-42)58(43-32-26-40(27-33-43)38-14-5-3-6-15-38)44-34-28-41(29-35-44)39-16-7-4-8-17-39/h3-37H,1-2H3
AVQZSDQUYTVHOA-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC=C12)C1=C2C(SC3=CC=CC(=C23)C2=CC=C(C=C2)N(C2=CC=C(C=C2)C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)=CC=C1
C57H41NS
null
null
N-{[1,1'-biphenyl]-4-yl}-N-{4-[13-(9,9-dimethyl-9H-fluoren-4-yl)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]phenyl}-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C28H29FN2O5S/c1-4-36-27-16-19(10-14-26(27)35-2)25(17-37(3,33)34)31-23-13-9-18(21-7-5-6-8-22(21)29)15-24(23)30(28(31)32)20-11-12-20/h5-10,13-16,20,25H,4,11-12,17H2,1-3H3/t25-/m1/s1
AVRAATHDCVEVOB-RUZDIDTESA-N
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C3=C(C=C(C=C3)C4=CC=CC=C4F)N(C2=O)C5CC5)OC
C28H29FN2O5S
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C3=C(C=C(C=C3)C4=CC=CC=C4F)N(C2=O)C5CC5)OC
3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-(2-fluorophenyl)benzimidazol-2-one
3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C22H29N3O5S/c1-15-12-25(16(2)14-26)31(28,29)22-8-7-18(19-6-5-9-23-11-19)10-20(22)30-21(15)13-24(4)17(3)27/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21+/m0/s1
AVRAEXJKRPVVHI-GCKMJXCFSA-N
C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)C)[C@H](C)CO
C22H29N3O5S
CC1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)OC1CN(C)C(=O)C)C(C)CO
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
N-{[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(pyridin-3-yl)-2,3,4,5-tetrahydro-6,1λ⁶,2-benzoxathiazocin-5-yl]methyl}-N-methylacetamide
null
null
null
InChI=1S/C21H24FNO4/c1-5-26-17-9-10-19(22)18(13-17)15-8-7-14(3)16(11-15)12-20(23-25-4)21(24)27-6-2/h7-11,13H,5-6,12H2,1-4H3/b23-20+
AVRKEZYRARGBQZ-BSYVCWPDSA-N
CCOC(=O)C(\CC1=C(C)C=CC(=C1)C1=CC(OCC)=CC=C1F)=N\OC
C21H24FNO4
null
null
ethyl (2E)-3-{5'-ethoxy-2'-fluoro-4-methyl-[1,1'-biphenyl]-3-yl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C23H22FN7O4/c1-13(32)16-10-20(25-11-19(16)34-3)30-9-8-21(26-30)35-12-17-15(14-4-5-14)6-7-18(24)22(17)31-23(33)29(2)27-28-31/h6-11,14H,4-5,12H2,1-3H3
AVRKXPKJRANRCM-UHFFFAOYSA-N
COC1=C(C=C(N=C1)N1C=CC(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2C2CC2)=N1)C(C)=O
C23H22FN7O4
null
null
1-[2-({[1-(4-acetyl-5-methoxypyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)-3-cyclopropyl-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H33N3O6/c1-18(2)30(19-7-5-11-28-16-19)27(32)21-15-25(35-14-13-33-3)20-8-4-9-24(26(20)29-21)36-17-22(31)23-10-6-12-34-23/h4,6,8-10,12,15,18-19,28H,5,7,11,13-14,16-17H2,1-3H3/t19-/m1/s1
AVRLDTLHNUJRPW-LJQANCHMSA-N
COCCOC1=CC(=NC2=C1C=CC=C2OCC(=O)C1=CC=CO1)C(=O)N(C(C)C)[C@@H]1CCCNC1
C27H33N3O6
COCCOC1=CC(=NC2=C1C=CC=C2OCC(=O)C1=CC=CO1)C(=O)N(C(C)C)C1CCCNC1
8-[2-(furan-2-yl)-2-oxoethoxy]-4-(2-methoxyethoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylquinoline-2-carboxamide
8-[2-(furan-2-yl)-2-oxoethoxy]-4-(2-methoxyethoxy)-N-[(3R)-piperidin-3-yl]-N-(propan-2-yl)quinoline-2-carboxamide
{"alternativeParents":["CHEMONTID:0001322","CHEMONTID:0004817","CHEMONTID:0002341","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0001664","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:000394...
{"wo":1}
null
InChI=1S/C20H16F3N3O4S/c21-20(22,23)17-9-14(12-3-4-15-16(8-12)30-11-29-15)25-19(26-17)31-7-5-18(27)24-10-13-2-1-6-28-13/h1-4,6,8-9H,5,7,10-11H2,(H,24,27)
AVRLWTHPEGLUJT-UHFFFAOYSA-N
C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NCC4=CC=CO4)C(F)(F)F
C20H16F3N3O4S
O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[(furan-2-yl)methyl]propanamide
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0000075","CHEMONTID:0002448","CHEMONTID:0000076","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:0001517","CHEMONTID:000027...
null
null
InChI=1S/C22H25ClN8O5S/c1-28(2)29(3)19(32)20(36-21(33)16-5-7-17(8-6-16)37(25,34)35)31-11-10-30(22(31)27-14-24)13-15-4-9-18(23)26-12-15/h4-9,12,20H,10-11,13H2,1-3H3,(H2,25,34,35)/b27-22+
AVRNEOGBWSRPRV-HPNDGRJYSA-N
CN(C)N(C)C(=O)C(OC(=O)C1=CC=C(C=C1)[S](N)(=O)=O)N1CCN(CC2=CN=C(Cl)C=C2)\C1=N/C#N
C22H25ClN8O5S
null
null
[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(cyanoimino)imidazolidin-1-yl](N,N',N'-trimethylhydrazinecarbonyl)methyl 4-sulfamoylbenzoate
null
null
null
InChI=1S/C30H33ClF2N2O5/c1-28(2,34-14-15-38-3)24-22(17-8-6-5-7-9-17)30(19-12-10-18(11-13-19)26(32)33)29(37,25(24)36)23-20(40-30)16-21(31)35-27(23)39-4/h5-13,16,22,24-26,34,36-37H,14-15H2,1-4H3/t22-,24-,25-,29+,30+/m1/s1
AVRQOLANVBJXKO-ACRPSXJMSA-N
COCCNC(C)(C)[C@H]1[C@@H](O)[C@@]2(O)C3=C(OC)N=C(Cl)C=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C(F)F
C30H33ClF2N2O5
null
null
(2S,3R,4S,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-12-methoxy-4-{2-[(2-methoxyethyl)amino]propan-2-yl}-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C54H37NO/c1-53(2)45-22-12-10-20-41(45)43-28-26-38(33-50(43)53)55(36-16-4-3-5-17-36)37-27-31-47-44(32-37)42-21-11-13-23-46(42)54(47)48-29-24-34-14-6-8-18-39(34)51(48)56-52-40-19-9-7-15-35(40)25-30-49(52)54/h3-33H,1-2H3
AVRRWQGCLWDDSS-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)C7(C8=C(C9=CC=CC=C9C=C8)OC1=C7C=CC2=CC=CC=C21)C1=CC=CC=C16)C
C54H37NO
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=CC=C4)C5=CC6=C(C=C5)C7(C8=C(C9=CC=CC=C9C=C8)OC1=C7C=CC2=CC=CC=C21)C1=CC=CC=C16)C
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-amine
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-phenyl-2'-oxaspiro[fluorene-9,13'-pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosane]-1'(22'),3',5',7',9',11',14',16',18',20'-decaen-3-amine
null
null
null
InChI=1S/C22H20F2N8O2/c1-12-8-14(19-13(2)30(3)18(9-25)27-19)10-26-21(12)34-11-16-15(20(23)24)6-5-7-17(16)32-22(33)31(4)28-29-32/h5-8,10,20H,11H2,1-4H3
AVRSNDJZFWPBCF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=C(C)N(C)C(=N2)C#N)C(=CC=C1)C(F)F
C22H20F2N8O2
null
null
4-(6-{[2-(difluoromethyl)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-5-methylpyridin-3-yl)-1,5-dimethyl-1H-imidazole-2-carbonitrile
null
null
null
InChI=1S/C29H27NO2S/c1-22-13-17-25(18-14-22)21-30(33(31,32)27-19-15-23(2)16-20-27)29-12-8-7-11-28(29)24(3)26-9-5-4-6-10-26/h4-20H,3,21H2,1-2H3
AVRXSFYTHVAAFR-UHFFFAOYSA-N
CC1=CC=C(CN(C2=C(C=CC=C2)C(=C)C2=CC=CC=C2)[S](=O)(=O)C2=CC=C(C)C=C2)C=C1
C29H27NO2S
null
null
4-methyl-N-[(4-methylphenyl)methyl]-N-[2-(1-phenylethenyl)phenyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C9H5F3O2S2/c1-15-3-2-6-5-16-7(4-13)8(6)14-9(10,11)12/h4-5H,1H3
AVRXUMLACXEILK-UHFFFAOYSA-N
CSC#CC1=CSC(C=O)=C1OC(F)(F)F
C9H5F3O2S2
CSC#CC1=CSC(C=O)=C1OC(F)(F)F
null
4-[2-(methylsulfanyl)ethynyl]-3-(trifluoromethoxy)thiophene-2-carbaldehyde
null
null
null
InChI=1S/C16H21N/c1-6-16(5,15(2,3)4)14-11-12-9-7-8-10-13(12)17-14/h6-11,17H,1H2,2-5H3
AVRZWQUJBXGEOO-UHFFFAOYSA-N
CC(C)(C)C(C)(C=C)C1=CC2=CC=CC=C2N1
C16H21N
null
null
2-(3,4,4-trimethylpent-1-en-3-yl)-1H-indole
null
null
null
InChI=1S/C28H24Cl2N4O4S/c1-37-16-8-17(26(35)36)23-20(9-16)39-27(32-23)34-6-4-28(5-7-34)10-15(11-28)21-24(33-38-25(21)14-2-3-14)22-18(29)12-31-13-19(22)30/h8-10,12-14H,2-7,11H2,1H3,(H,35,36)
AVSAGQFUILFWFR-UHFFFAOYSA-N
COC1=CC(=C2C(=C1)SC(=N2)N3CCC4(CC3)CC(=C4)C5=C(ON=C5C6=C(C=NC=C6Cl)Cl)C7CC7)C(=O)O
C28H24Cl2N4O4S
COC1=CC(=C2C(=C1)SC(=N2)N3CCC4(CC3)CC(=C4)C5=C(ON=C5C6=C(C=NC=C6Cl)Cl)C7CC7)C(=O)O
2-[2-[5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-6-methoxy-1,3-benzothiazole-4-carboxylic acid
2-{2-[5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-1-en-7-yl}-6-methoxy-1,3-benzothiazole-4-carboxylic acid
null
null
null
InChI=1S/C26H26F3N5O4/c1-14(2)22-24(36-4)30-23(38-22)16-10-11-21(19(12-16)26(27,28)29)37-13-18-17(15-8-9-15)6-5-7-20(18)34-25(35)33(3)31-32-34/h5-7,10-12,14-15H,8-9,13H2,1-4H3
AVSCHWSIHKIOSZ-UHFFFAOYSA-N
COC1=C(OC(=N1)C1=CC(=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1)C(F)(F)F)C(C)C
C26H26F3N5O4
null
null
1-[3-cyclopropyl-2-({4-[4-methoxy-5-(propan-2-yl)-1,3-oxazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H18N2O3/c1-17(2)16(20)12-8-14(21-3)15(22-4)9-13(12)19(17)11-6-5-7-18-10-11/h5-10H,1-4H3
AVSGABWETRLQBA-UHFFFAOYSA-N
CC1(C(=O)C2=CC(=C(C=C2N1C3=CN=CC=C3)OC)OC)C
C17H18N2O3
CC1(C(=O)C2=CC(=C(C=C2N1C3=CN=CC=C3)OC)OC)C
5,6-dimethoxy-2,2-dimethyl-1-pyridin-3-ylindol-3-one
5,6-dimethoxy-2,2-dimethyl-1-(pyridin-3-yl)-2,3-dihydro-1H-indol-3-one
{"alternativeParents":["CHEMONTID:0000211","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000283","CHEMONTID:0000128","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003902","intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"]...
{"wo":1}
null
InChI=1S/C45H29N5O/c1-6-14-42-36(9-1)37-10-2-7-15-43(37)50(42)35-27-25-34(26-28-35)49(33-23-19-31(20-24-33)45-48-40-13-5-8-16-44(40)51-45)32-21-17-30(18-22-32)41-29-46-38-11-3-4-12-39(38)47-41/h1-29H
AVSIVGPJAHNYPR-UHFFFAOYSA-N
O1C2=CC=CC=C2N=C1C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)C1=NC2=C(C=CC=C2)N=C1
C45H29N5O
O1C2=CC=CC=C2N=C1C1=CC=C(C=C1)N(C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(C=C1)C1=NC2=C(C=CC=C2)N=C1
null
4-(1,3-benzoxazol-2-yl)-N-[4-(9H-carbazol-9-yl)phenyl]-N-[4-(quinoxalin-2-yl)phenyl]aniline
null
null
null
InChI=1S/C21H13Cl3F3N5O3/c1-31-20(33)32(30-29-31)16-4-2-3-14(22)13(16)10-34-12-7-11(8-28-9-12)18-17(35-21(25,26)27)6-5-15(23)19(18)24/h2-9H,10H2,1H3
AVSJNJVXMWNVHT-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(=CN=C2)C2=C(OC(F)(F)F)C=CC(Cl)=C2Cl)C(Cl)=CC=C1
C21H13Cl3F3N5O3
null
null
1-{3-chloro-2-[({5-[2,3-dichloro-6-(trifluoromethoxy)phenyl]pyridin-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H13NO2/c1-19-15-9-5-4-8-13(15)16-12-7-3-2-6-11(12)14(10-18)17-16/h2-10,17H,1H3
AVSKZBAOOYZYML-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=C2C=CC=CC2=C(N1)C=O
C16H13NO2
null
null
3-(2-methoxyphenyl)-2H-isoindole-1-carbaldehyde
null
null
null
InChI=1S/C19H17N3O2S3/c1-12-6-8-13(9-7-12)18-22(17(24)11-25-18)21-16(23)10-26-19-20-14-4-2-3-5-15(14)27-19/h2-9,18H,10-11H2,1H3,(H,21,23)
AVSNOPZSBIGNFZ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1SCC(=O)N1NC(=O)CSC1=NC2=CC=CC=C2S1
C19H17N3O2S3
null
null
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
null
null
null
InChI=1S/C22H28F4O5/c1-2-3-4-5-15-11-27-20(28-12-15)9-6-16-13-29-21(30-14-16)17-7-8-19(18(23)10-17)31-22(24,25)26/h4-5,7-8,10,15-16,20-21H,2-3,6,9,11-14H2,1H3/b5-4+/t15-,16-,20-,21-
AVSOOSBNGYOKTA-DPWYMJTGSA-N
CCC\C=C\[C@H]1CO[C@H](CC[C@H]2CO[C@@H](OC2)C2=CC(F)=C(OC(F)(F)F)C=C2)OC1
C22H28F4O5
CCCC=CC1COC(CCC2COC(OC2)C2=CC(F)=C(OC(F)(F)F)C=C2)OC1
null
(2r,5r)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-{2-[(2r,5r)-5-[(1E)-pent-1-en-1-yl]-1,3-dioxan-2-yl]ethyl}-1,3-dioxane
null
null
null
InChI=1S/C23H19F4N5O2/c1-11-8-15(31-22(34)20(33)13-4-3-5-14(24)9-13)6-7-16(11)18-19-21(28)29-10-17(23(25,26)27)32(19)12(2)30-18/h3-10,20,33H,1-2H3,(H2,28,29)(H,31,34)/i2D3
AVSPPLMGSQWCSO-BMSJAHLVSA-N
[2H]C([2H])([2H])C1=NC(=C2N1C(=CN=C2N)C(F)(F)F)C3=C(C=C(C=C3)NC(=O)C(C4=CC(=CC=C4)F)O)C
C23H19F4N5O2
CC1=C(C=CC(=C1)NC(=O)C(C2=CC(=CC=C2)F)O)C3=C4C(=NC=C(N4C(=N3)C)C(F)(F)F)N
N-[4-[8-amino-3-(trideuteriomethyl)-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
N-{4-[8-amino-3-(²H₃)methyl-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl}-2-(3-fluorophenyl)-2-hydroxyacetamide
null
null
null
InChI=1S/C23H18N8O/c24-21-25-18-14-8-7-13-17(18)19(26-21)27-23-29-22(28-20(32)15-9-3-1-4-10-15)30-31(23)16-11-5-2-6-12-16/h1-14H,(H4,24,25,26,27,28,29,30,32)
AVSRTRPJQWNDJT-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)NC2=NN(C(=N2)NC3=NC(=NC4=CC=CC=C43)N)C5=CC=CC=C5
C23H18N8O
C1=CC=C(C=C1)C(=O)NC2=NN(C(=N2)NC3=NC(=NC4=CC=CC=C43)N)C5=CC=CC=C5
N-[5-[(2-aminoquinazolin-4-yl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide
N-{5-[(2-aminoquinazolin-4-yl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}benzamide
null
null
null
InChI=1S/C19H21Cl2F3N2O3/c1-11-3-4-12(16-14(19(16,20)21)5-6-18(22,23)24)9-13(11)10-15(25-27-2)17-26-29-8-7-28-17/h3-4,9,14,16H,5-8,10H2,1-2H3/b25-15+
AVSSNNSIXIHKKH-MFKUBSTISA-N
CO\N=C(/CC1=C(C)C=CC(=C1)C1C(CCC(F)(F)F)C1(Cl)Cl)C1=NOCCO1
C19H21Cl2F3N2O3
null
null
(E)-(2-{5-[2,2-dichloro-3-(3,3,3-trifluoropropyl)cyclopropyl]-2-methylphenyl}-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene)(methoxy)amine
null
null
null
InChI=1S/C49H80N14O15/c1-26(2)39(52)46(75)56-27(3)40(69)57-30(10-4-6-20-50)42(71)62-35(25-38(67)68)45(74)59-32(18-19-37(65)66)43(72)61-34(24-28-14-16-29(64)17-15-28)44(73)58-31(12-8-22-55-49(53)54)41(70)60-33(11-5-7-21-51)47(76)63-23-9-13-36(63)48(77)78/h14-17,26-27,30-36,39,64H,4-13,18-25,50-52H2,1-3H3,(H,56,75)(H,57,...
AVSTZRNLEAYGOD-BOSBWABNSA-N
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O
C49H80N14O15
null
null
(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]hexanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]hexanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C56H37N/c1-2-19-43(20-3-1)57(44-32-29-39(30-33-44)53-35-40-16-5-8-22-46(40)49-25-10-11-26-51(49)53)56-28-13-12-24-48(56)42-31-34-52-47-23-9-6-17-41(47)36-54(55(52)37-42)50-27-14-18-38-15-4-7-21-45(38)50/h1-37H
AVTCOQPKXDOLPN-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=C(C=CC=C1)C1=CC2=C(C=C3C=CC=CC3=C2C=C1)C1=CC=CC2=C1C=CC=C2
C56H37N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=C(C=CC=C1)C1=CC2=C(C=C3C=CC=CC3=C2C=C1)C1=CC=CC2=C1C=CC=C2
null
N-{2-[10-(naphthalen-1-yl)phenanthren-2-yl]phenyl}-4-(phenanthren-9-yl)-N-phenylaniline
null
null
null
InChI=1S/C29H34F7NS2/c1-5-6-7-8-9-25(20(2)3)39-26(37-23-14-10-21(4)11-15-23)18-19-38-24-16-12-22(13-17-24)27(30,31)28(32,33)29(34,35)36/h10-20,25H,5-9H2,1-4H3/b19-18+,37-26?
AVTDHCJXGPYNKX-CPHYBSJHSA-N
CCCCCCC(SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)F)=NC1=CC=C(C)C=C1)C(C)C
C29H34F7NS2
null
null
(2E)-3-{[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]sulfanyl}-1-[(2-methylnonan-3-yl)sulfanyl]-N-(4-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C21H17F6N5O5/c22-13-2-1-3-14(23)12(13)10-34-15-4-5-16(29-28-15)35-11-7-31(8-11)18(33)9-32-19(37-21(26)27)6-17(30-32)36-20(24)25/h1-6,11,20-21H,7-10H2
AVTLBZGHVNSSHB-UHFFFAOYSA-N
FC(F)OC1=NN(CC(=O)N2CC(C2)OC2=CC=C(OCC3=C(F)C=CC=C3F)N=N2)C(OC(F)F)=C1
C21H17F6N5O5
null
null
2-[3,5-bis(difluoromethoxy)-1H-pyrazol-1-yl]-1-[3-({6-[(2,6-difluorophenyl)methoxy]pyridazin-3-yl}oxy)azetidin-1-yl]ethan-1-one
null
null
null
InChI=1S/C7H13NO2S/c1-3-11-5-10-7(9)4-6(2)8/h4H,3,5,8H2,1-2H3
AVTQYRWNJMGADF-UHFFFAOYSA-N
CCSCOC(=O)C=C(C)N
C7H13NO2S
null
null
(ethylsulfanyl)methyl 3-aminobut-2-enoate
null
null
null
InChI=1S/C31H37N7O2/c1-35-12-6-7-15-40-27-17-22-9-3-2-8-21(22)16-24(27)31(39)37-13-5-4-10-26(37)25-18-29-33-28(19-30(35)38(29)34-25)36-14-11-23(32)20-36/h2-3,8-9,16-19,23,26H,4-7,10-15,20,32H2,1H3/t23-,26-/m0/s1
AVTUWEXHSCIDNS-OZXSUGGESA-N
[H][C@@]12CCCCN1C(=O)C1=CC3=CC=CC=C3C=C1OCCCCN(C)C1=CC(=NC3=CC2=NN13)N1CC[C@H](N)C1
C31H37N7O2
null
null
(2S)-27-[(3S)-3-aminopyrrolidin-1-yl]-24-methyl-19-oxa-7,24,28,30,31-pentaazahexacyclo[27.2.1.0²,⁷.0⁹,¹⁸.0¹¹,¹⁶.0²⁵,³⁰]dotriaconta-1(31),9,11,13,15,17,25,27,29(32)-nonaen-8-one
null
null
null
InChI=1S/C14H19N7OS/c1-2-3-4-5-6-7-8-11-18-21-13(22)10(9-15-14(21)23-11)12-16-19-20-17-12/h9H,2-8H2,1H3,(H,16,17,19,20)
AVTWCXAXGPXWDE-UHFFFAOYSA-N
CCCCCCCCC1=NN2C(S1)=NC=C(C1=NN=NN1)C2=O
C14H19N7OS
null
null
2-octyl-6-(1H-1,2,3,4-tetrazol-5-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C16H23O6P/c1-4-20-15(17)12-14(23(19,21-5-2)22-6-3)16(18)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3
AVTWSUWTPSNVNL-UHFFFAOYSA-N
CCOC(=O)CC(C(=O)C1=CC=CC=C1)[P](=O)(OCC)OCC
C16H23O6P
null
null
ethyl 3-(diethoxyphosphoryl)-4-oxo-4-phenylbutanoate
null
null
null
InChI=1S/C106H168N30O30S/c1-10-58(8)86(135-94(155)65(24-15-17-38-108)124-97(158)73(46-59-21-12-11-13-22-59)129-96(157)72(45-57(6)7)132-101(162)79-27-20-41-136(79)103(164)77(49-80(110)138)133-87(148)63(109)43-55(2)3)102(163)118-53-81(139)120-74(48-61-52-115-54-119-61)98(159)123-64(23-14-16-37-107)88(149)121-66(25-18-39-...
AVUAIRBGIZJKCS-RUBYVJOISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)...
C106H168N30O30S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-phenylpropanamido]hexanamido]-3-methylpentanamido]acetamido}-3-(1H-imidazol-5-yl)propana...
null
null
null
InChI=1S/C22H16ClF5N4O4/c1-11-14(9-19(35-11)36-22(26,27)28)12-6-7-18(16(23)8-12)34-10-15-13(20(24)25)4-3-5-17(15)32-21(33)31(2)29-30-32/h3-9,20H,10H2,1-2H3
AVUBPWANTGIGMY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C=C2)C2=C(C)OC(OC(F)(F)F)=C2)C(=CC=C1)C(F)F
C22H16ClF5N4O4
null
null
1-[2-({2-chloro-4-[2-methyl-5-(trifluoromethoxy)furan-3-yl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19F3N4O2S/c1-13-11-15(18-26-19(30-27-18)21(22,23)24)4-5-17(13)29-20(31)28-10-2-3-16(12-28)14-6-8-25-9-7-14/h4-9,11,16H,2-3,10,12H2,1H3
AVUDWSLNQZPWSE-UHFFFAOYSA-N
CC1=C(OC(=S)N2CCCC(C2)C2=CC=NC=C2)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C21H19F3N4O2S
null
null
2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl 3-(pyridin-4-yl)piperidine-1-carbothioate
null
null
null
InChI=1S/C34H37N9O2/c1-5-6-16-40(3)22-30(44)41(4)26-20-37-34(38-21-26)42-17-13-27-31(23-11-14-36-15-12-23)39-43(32(27)33(42)45)29-19-25-10-8-7-9-24(25)18-28(29)35-2/h7-12,14-15,18-21,35H,5-6,13,16-17,22H2,1-4H3
AVUHYFKXOBDTNF-UHFFFAOYSA-N
CCCCN(C)CC(=O)N(C)C1=CN=C(N=C1)N1CCC2=C(N(N=C2C2=CC=NC=C2)C2=CC3=C(C=CC=C3)C=C2NC)C1=O
C34H37N9O2
null
null
2-[butyl(methyl)amino]-N-methyl-N-(2-{1-[3-(methylamino)naphthalen-2-yl]-7-oxo-3-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}pyrimidin-5-yl)acetamide
null
null
null
InChI=1S/C14H12F4N4O4S/c1-7-4-5-22(27(7,24)25)13(23)19-8-2-3-9(10(15)6-8)11-20-12(26-21-11)14(16,17)18/h2-3,6-7H,4-5H2,1H3,(H,19,23)
AVUIIHZRUXATFY-UHFFFAOYSA-N
CC1CCN(C(=O)NC2=CC(F)=C(C=C2)C2=NOC(=N2)C(F)(F)F)[S]1(=O)=O
C14H12F4N4O4S
null
null
N-{3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-5-methyl-1,1-dioxo-1λ⁶,2-thiazolidine-2-carboxamide
null
null
null
InChI=1S/C26H29FN6O3/c1-5-24-28-14-25(35-6-2)32(24)22-12-16(3)23(13-20(22)27)36-15-19-18(17-10-11-17)8-7-9-21(19)33-26(34)31(4)29-30-33/h7-9,12-14,17H,5-6,10-11,15H2,1-4H3
AVULVQNZKVNHCY-UHFFFAOYSA-N
CCOC1=CN=C(CC)N1C1=C(F)C=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C(C)=C1
C26H29FN6O3
null
null
1-(3-cyclopropyl-2-{[4-(5-ethoxy-2-ethyl-1H-imidazol-1-yl)-5-fluoro-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H6F16O2/c1-34-14(35-2)8-6-4(10(20,21)16(30,31)12(6,24)25)3-5(7(8)13(26,27)17(14,32)33)11(22,23)15(28,29)9(3,18)19/h1-2H3
AVUNJFNDKTZHNF-UHFFFAOYSA-N
COC1(C2=C(C3=C(C4=C2C(C(C4(F)F)(F)F)(F)F)C(C(C3(F)F)(F)F)(F)F)C(C1(F)F)(F)F)OC
C17H6F16O2
COC1(C2=C(C3=C(C4=C2C(C(C4(F)F)(F)F)(F)F)C(C(C3(F)F)(F)F)(F)F)C(C1(F)F)(F)F)OC
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1,1-dimethoxycyclopenta[e]-as-indacene
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9,9-dimethoxy-1H,2H,3H,4H,5H,6H,7H,8H,9H-cyclopenta[e]as-indacene
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000027","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indane","Ketal","Acetal","Organic oxygen compound","Hy...
null
null
InChI=1S/C10H9BrN2S/c1-12-10-13-9(6-14-10)7-4-2-3-5-8(7)11/h2-6H,1H3,(H,12,13)
AVUPUZGBRCZJMO-UHFFFAOYSA-N
CNC1=NC(=CS1)C1=C(Br)C=CC=C1
C10H9BrN2S
CNC1=NC(=CS1)C2=CC=CC=C2Br
4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-amine
4-(2-bromophenyl)-N-methyl-1,3-thiazol-2-amine
{"alternativeParents":["CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0004003","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0002634","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"ca":1,"cn":1,"ep":1,"us":1,"wo":2}
null
InChI=1S/C21H23O4PS/c1-16(27-19-12-8-7-11-18(19)13-22)20(17-9-5-4-6-10-17)26(23)24-14-21(2,3)15-25-26/h4-13,20H,1,14-15H2,2-3H3
AVURZOZWKZRZRO-UHFFFAOYSA-N
CC1(COP(=O)(OC1)C(C2=CC=CC=C2)C(=C)SC3=CC=CC=C3C=O)C
C21H23O4PS
CC1(COP(=O)(OC1)C(C2=CC=CC=C2)C(=C)SC3=CC=CC=C3C=O)C
2-[3-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-phenylprop-1-en-2-yl]sulfanylbenzaldehyde
2-{[3-(5,5-dimethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)-3-phenylprop-1-en-2-yl]sulfanyl}benzaldehyde
{"alternativeParents":["CHEMONTID:0001345","CHEMONTID:0004631","CHEMONTID:0004482","CHEMONTID:0004020","CHEMONTID:0001169","CHEMONTID:0002352","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0000400","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000321","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H25N3S2.C2H2O4/c1-24-12-10-16(11-13-24)22-20(15-6-5-7-17(14-15)25-2)21-23-18-8-3-4-9-19(18)26-21;3-1(4)2(5)6/h3-9,14,16,20,22H,10-13H2,1-2H3;(H,3,4)(H,5,6)
AVUUKTLIVCSWPP-UHFFFAOYSA-N
OC(=O)C(O)=O.CSC1=CC=CC(=C1)C(NC1CCN(C)CC1)C1=NC2=CC=CC=C2S1
C23H27N3O4S2
null
null
N-[(1,3-benzothiazol-2-yl)[3-(methylsulfanyl)phenyl]methyl]-1-methylpiperidin-4-amine; oxalic acid
null
null
null
InChI=1S/C22H36B2O4/c1-19(2)20(3,4)26-23(25-19)18(16-12-15-17-13-10-9-11-14-17)24-27-21(5,6)22(7,8)28-24/h9-11,13-14,18H,12,15-16H2,1-8H3
AVUYWRCNXBRALV-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C(B2OC(C(O2)(C)C)(C)C)CCCC3=CC=CC=C3
C22H36B2O4
B1(OC(C(O1)(C)C)(C)C)C(B2OC(C(O2)(C)C)(C)C)CCCC3=CC=CC=C3
4,4,5,5-tetramethyl-2-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C18H15FO4/c1-2-20-18-14-9-17-16(21-10-22-17)8-12(14)7-15(23-18)11-3-5-13(19)6-4-11/h3-9,18H,2,10H2,1H3
AVVGGVJTDVRHPD-UHFFFAOYSA-N
CCOC1OC(=CC2=C1C=C1OCOC1=C2)C1=CC=C(F)C=C1
C18H15FO4
CCOC1OC(=CC2=C1C=C1OCOC1=C2)C1=CC=C(F)C=C1
null
5-ethoxy-7-(4-fluorophenyl)-2H,5H-[1,3]dioxolo[4,5-g]isochromene
null
null
null
InChI=1S/C30H30F3N3O3/c1-4-14-35(17-21-8-9-21)28(38)27-26(22-12-10-20(16-34)11-13-22)25(19(3)37)18(2)36(29(27)39)24-7-5-6-23(15-24)30(31,32)33/h5-7,10-13,15,21,26-27H,4,8-9,14,17H2,1-3H3
AVVILSAFMJVUKP-UHFFFAOYSA-N
CCCN(CC1CC1)C(=O)C1C(C2=CC=C(C=C2)C#N)C(C(C)=O)=C(C)N(C1=O)C1=CC(=CC=C1)C(F)(F)F
C30H30F3N3O3
CCCN(CC1CC1)C(=O)C1C(C2=CC=C(C=C2)C#N)C(C(C)=O)=C(C)N(C1=O)C1=CC(=CC=C1)C(F)(F)F
5-acetyl-4-(4-cyanophenyl)-N-(cyclopropylmethyl)-6-methyl-2-oxo-N-propyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
5-acetyl-4-(4-cyanophenyl)-N-(cyclopropylmethyl)-6-methyl-2-oxo-N-propyl-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0001934","CHEMONTID:0000133","CHEMONTID:0003890","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0000160","CHEMONTID:0000118","CHEMONTID:0000347","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"us":2}
null
InChI=1S/C71H108N18O22/c1-36(2)29-46(60(100)78-35-55(94)79-45(12-6-7-25-72)68(108)88-27-9-13-52(88)67(107)87-58(38(5)90)69(109)89-28-10-14-53(89)70(110)111)82-65(105)51(34-57(97)98)86-64(104)49(32-40-17-21-42(92)22-18-40)84-66(106)50(33-56(95)96)85-61(101)44(23-24-54(74)93)80-62(102)47(30-37(3)4)83-63(103)48(31-39-15-1...
AVVMFPFNPXRJGL-DJSZFDRRSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
C71H108N18O22
null
null
(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-4-methylpentanamido]ac...
null
null
null
InChI=1S/C21H18F2N2O4S2/c1-6-11-8-7-9-12-13(20(30-16(11)12)31-21(22)23)14-15(29-19(27)10(2)3)17(28-5)24-25(4)18(14)26/h1,7-10,21H,2-5H3
AVVMIXZEPBPBLL-UHFFFAOYSA-N
COC1=NN(C)C(=O)C(C2=C(SC(F)F)SC3=C(C=CC=C23)C#C)=C1OC(=O)C(C)C
C21H18F2N2O4S2
null
null
5-{2-[(difluoromethyl)sulfanyl]-7-ethynyl-1-benzothiophen-3-yl}-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C31H38ClN5O7/c1-18-11-19(2)13-20(12-18)17-44-21-7-8-22(23(32)14-21)31(9-6-10-31)28(41)36(16-25(33)38)24(26(39)34-43)15-37-27(40)30(3,4)35(5)29(37)42/h7-8,11-14,24,43H,6,9-10,15-17H2,1-5H3,(H2,33,38)(H,34,39)/t24-/m1/s1
AVVNEUIGYRESOL-XMMPIXPASA-N
CN1C(=O)N(C[C@@H](N(CC(N)=O)C(=O)C2(CCC2)C2=C(Cl)C=C(OCC3=CC(C)=CC(C)=C3)C=C2)C(=O)NO)C(=O)C1(C)C
C31H38ClN5O7
CN1C(=O)N(CC(N(CC(N)=O)C(=O)C2(CCC2)C2=C(Cl)C=C(OCC3=CC(C)=CC(C)=C3)C=C2)C(=O)NO)C(=O)C1(C)C
null
(2R)-2-[N-(carbamoylmethyl)-1-(1-{2-chloro-4-[(3,5-dimethylphenyl)methoxy]phenyl}cyclobutyl)formamido]-N-hydroxy-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
null
null
null
InChI=1S/C22H15F6IN4O4/c1-32-20(34)33(31-30-32)16-5-3-4-15(29)12(16)9-36-17-7-6-11(8-13(17)21(23,24)25)18-14(22(26,27)28)10-37-19(18)35-2/h3-8,10H,9H2,1-2H3
AVVNYRFNFYBQHI-UHFFFAOYSA-N
COC1=C(C(=CO1)C(F)(F)F)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C22H15F6IN4O4
null
null
1-[3-iodo-2-({4-[2-methoxy-4-(trifluoromethyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14ClF6N5O2/c1-34-31-15(10-29-18(33)12-4-2-3-5-13(12)19(22,23)24)17-14(21)8-11(9-28-17)32-7-6-16(30-32)20(25,26)27/h2-9H,10H2,1H3,(H,29,33)
AVVOKVXNYPZWLA-UHFFFAOYSA-N
CON=C(CNC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=NC=C(C=C1Cl)N1C=CC(=N1)C(F)(F)F
C20H14ClF6N5O2
null
null
N-(2-{3-chloro-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}-2-(methoxyimino)ethyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C21H19NO4/c1-26-19-13-14(11-16-9-5-6-10-17(16)19)12-18(21(24)25)22-20(23)15-7-3-2-4-8-15/h2-11,13,18H,12H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1
AVVPUKTYTLJAKW-SFHVURJKSA-N
COC1=CC(C[C@H](NC(=O)C2=CC=CC=C2)C(O)=O)=CC2=C1C=CC=C2
C21H19NO4
COC1=CC(CC(NC(=O)C2=CC=CC=C2)C(O)=O)=CC2=C1C=CC=C2
null
(2S)-3-(4-methoxynaphthalen-2-yl)-2-(phenylformamido)propanoic acid
null
null
null
InChI=1S/C51H46N4/c1-4-53(45-16-8-5-9-17-45)52-36-14-15-42-24-28-48(29-25-42)54(46-18-10-6-11-19-46)50-32-34-51(35-33-50)55(47-20-12-7-13-21-47)49-30-26-43(27-31-49)22-23-44-38-40(2)37-41(3)39-44/h5-39H,4H2,1-3H3
AVVSEZNJUCOPNL-UHFFFAOYSA-N
CCN(N=CC=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=CC2=CC(C)=CC(C)=C2)C=C1)C1=CC=CC=C1
C51H46N4
CCN(N=CC=CC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(C=CC2=CC(C)=CC(C)=C2)C=C1)C1=CC=CC=C1
null
N1-{4-[2-(3,5-dimethylphenyl)ethenyl]phenyl}-N4-{4-[3-(2-ethyl-2-phenylhydrazin-1-ylidene)prop-1-en-1-yl]phenyl}-N1,N4-diphenylbenzene-1,4-diamine
null
null
null
InChI=1S/C31H33ClN2O5S/c1-6-40-34-30(24-12-16-26(36-3)29(20-24)38-5)31(35)33-21(2)18-23-11-15-27(28(19-23)37-4)39-17-7-8-22-9-13-25(32)14-10-22/h9-16,19-21H,6,17-18H2,1-5H3,(H,33,35)/b34-30+
AVVWRLGEJHODDX-VBMGMRCRSA-N
CCS\N=C(\C(=O)NC(C)CC1=CC(OC)=C(OCC#CC2=CC=C(Cl)C=C2)C=C1)C1=CC(OC)=C(OC)C=C1
C31H33ClN2O5S
CCSN=C(C(=O)NC(C)CC1=CC(OC)=C(OCC#CC2=CC=C(Cl)C=C2)C=C1)C1=CC(OC)=C(OC)C=C1
null
(2E)-N-[1-(4-{[3-(4-chlorophenyl)prop-2-yn-1-yl]oxy}-3-methoxyphenyl)propan-2-yl]-2-(3,4-dimethoxyphenyl)-2-[(ethylsulfanyl)imino]acetamide
null
null
null
InChI=1S/C25H25N5O4.ClH/c26-13-18-5-4-16-2-1-3-20(23(16)29-18)30-24(31)25(32)8-6-17(7-9-25)27-14-19-12-21-22(15-28-19)34-11-10-33-21;/h1-5,12,15,17,27,32H,6-11,14H2,(H,30,31);1H/t17-,25+;
AWEOUAZSKHPXMT-OLJIBEDYSA-N
Cl.O[C@@]1(CC[C@@H](CC1)NCC1=NC=C2OCCOC2=C1)C(=O)NC1=CC=CC2=C1N=C(C=C2)C#N
C25H26ClN5O4
null
null
(1s,4s)-N-(2-cyanoquinolin-8-yl)-4-[({2H,3H-[1,4]dioxino[2,3-c]pyridin-7-yl}methyl)amino]-1-hydroxycyclohexane-1-carboxamide hydrochloride
null
{"us":1}
null
InChI=1S/C14H6BrClN4/c15-8-5-11-12(6-9(8)16)18-14-13(17-11)7-3-1-2-4-10(7)19-20-14/h1-6H
AWEPIJYTXMCEJB-UHFFFAOYSA-N
ClC1=CC2=NC3=NN=C4C=CC=CC4=C3N=C2C=C1Br
C14H6BrClN4
null
null
10-bromo-9-chloro-5,6,7,12-tetraazatetraphene
null
null
null