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/C21H27N7O5/c1-6-9-15-12-33-24-18(15)19(31-7-2)22-23-20(30-5)32-13-16-14(3)10-8-11-17(16)28-21(29)27(4)25-26-28/h8,10-12H,6-7,9,13H2,1-5H3
AARFNENDUGSZFR-UHFFFAOYSA-N
CCCC1=CON=C1C(OCC)=NN=C(OC)OCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C21H27N7O5
null
null
1-(2-{[({[ethoxy(4-propyl-1,2-oxazol-3-yl)methylidene]amino}imino)(methoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H18ClF3N4O/c1-9(12(23)21-11-4-3-10(15)7-20-11)22-6-2-5-13(19,8-22)14(16,17)18/h3-4,7,9H,2,5-6,8,19H2,1H3,(H,20,21,23)/t9-,13-/m0/s1
AARICBHGCIWMOW-ZANVPECISA-N
C[C@@H](C(=O)NC1=NC=C(C=C1)Cl)N2CCC[C@](C2)(C(F)(F)F)N
C14H18ClF3N4O
CC(C(=O)NC1=NC=C(C=C1)Cl)N2CCCC(C2)(C(F)(F)F)N
(2S)-2-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]-N-(5-chloropyridin-2-yl)propanamide
(2S)-2-[(3S)-3-amino-3-(trifluoromethyl)piperidin-1-yl]-N-(5-chloropyridin-2-yl)propanamide
null
null
null
InChI=1S/C20H14Cl2F4N2/c1-2-16-12(10-11-6-3-4-8-14(11)21)17(19(22)28-27-16)18-13(20(24,25)26)7-5-9-15(18)23/h3-9H,2,10H2,1H3
AARMSDPZMCBVOP-UHFFFAOYSA-N
CCC1=C(CC2=C(Cl)C=CC=C2)C(=C(Cl)N=N1)C1=C(C=CC=C1F)C(F)(F)F
C20H14Cl2F4N2
null
null
3-chloro-5-[(2-chlorophenyl)methyl]-6-ethyl-4-[2-fluoro-6-(trifluoromethyl)phenyl]pyridazine
null
null
null
InChI=1S/C27H24ClF6N5O4S2.ClH/c1-2-45-24(44)23(42-22(40)15-8-10-35-11-9-15)43-25(41)37-21-18(14-6-4-3-5-7-14)19(27(32,33)34)38-39(21)20-17(28)12-16(13-36-20)26(29,30)31;/h3-7,12-13,15,23,35H,2,8-11H2,1H3,(H,37,41);1H
AAROJZRXCWPLLE-UHFFFAOYSA-N
Cl.CCSC(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1)OC(=O)C1CCNCC1
C27H25Cl2F6N5O4S2
Cl.CCSC(=S)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1)OC(=O)C1CCNCC1
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-sulfanylideneethyl piperidine-4-carboxylate hydrochloride
null
null
null
InChI=1S/C23H24F3IN4O3/c1-30-22(32)31(29-28-30)19-8-5-9-20(33-2)16(19)13-34-21-11-10-14(12-17(21)23(24,25)26)15-6-3-4-7-18(15)27/h5,8-12,15,18H,3-4,6-7,13H2,1-2H3
AARVZJFNBKJFQD-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1CCCCC1I)C(F)(F)F
C23H24F3IN4O3
null
null
1-(2-{[4-(2-iodocyclohexyl)-2-(trifluoromethyl)phenoxy]methyl}-3-methoxyphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H21ClF3N7O3/c1-11(14-5-13(25)7-29-17(14)24)37-21(36)30-18-16(32-33-34(18)2)15-4-3-12(6-28-15)19(35)31-23-8-22(9-23,10-23)20(26)27/h3-7,11,20H,8-10H2,1-2H3,(H,30,36)(H,31,35)/t11-,22?,23?/m1/s1
AARZMBSYGOKDFP-UBOACVNXSA-N
C[C@H](C1=C(N=CC(=C1)F)Cl)OC(=O)NC2=C(N=NN2C)C3=NC=C(C=C3)C(=O)NC45CC(C4)(C5)C(F)F
C23H21ClF3N7O3
CC(C1=C(N=CC(=C1)F)Cl)OC(=O)NC2=C(N=NN2C)C3=NC=C(C=C3)C(=O)NC45CC(C4)(C5)C(F)F
[(1R)-1-(2-chloro-5-fluoropyridin-3-yl)ethyl] N-[5-[5-[[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamoyl]pyridin-2-yl]-3-methyltriazol-4-yl]carbamate
(1R)-1-(2-chloro-5-fluoropyridin-3-yl)ethyl N-[4-(5-{[3-(difluoromethyl)bicyclo[1.1.1]pentan-1-yl]carbamoyl}pyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl]carbamate
null
null
null
InChI=1S/C30H46N4O4/c1-7-33(8-2)17-22-18-34(32-31-22)27-16-26-24-10-9-21-15-23(38-20(4)36)11-13-28(21,5)25(24)12-14-29(26,6)30(27,37)19(3)35/h9,18,23-27,37H,7-8,10-17H2,1-6H3/t23-,24+,25-,26-,27-,28-,29-,30+/m0/s1
AARZPLGFMGBRAZ-QROBXYIKSA-N
[H][C@@]12C[C@H](N3C=C(CN(CC)CC)N=N3)[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC(C)=O
C30H46N4O4
null
null
(1S,2S,3aS,3bR,7S,9aR,9bS,11aS)-1-acetyl-2-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
null
null
null
InChI=1S/C16H12ClNO/c1-11-5-4-6-12-9-10-18(15(11)12)16(19)13-7-2-3-8-14(13)17/h2-10H,1H3
AASABNQBQBTFNH-UHFFFAOYSA-N
CC1=C2N(C=CC2=CC=C1)C(=O)C1=C(Cl)C=CC=C1
C16H12ClNO
null
null
1-(2-chlorobenzoyl)-7-methyl-1H-indole
null
null
null
InChI=1S/C19H20ClNO2/c1-2-3-7-18-16-9-8-15(11-17(16)19(22)21-18)23-12-13-5-4-6-14(20)10-13/h4-6,8-11,18H,2-3,7,12H2,1H3,(H,21,22)
AASDOYXONFNXAS-UHFFFAOYSA-N
CCCCC1NC(=O)C2=CC(OCC3=CC(Cl)=CC=C3)=CC=C12
C19H20ClNO2
null
null
3-butyl-6-[(3-chlorophenyl)methoxy]-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C18H18ClF3N2O2/c1-23(2)24(17(25)14-5-7-15(19)8-6-14)12-11-13-3-9-16(10-4-13)26-18(20,21)22/h3-10H,11-12H2,1-2H3
AASFAURHAAWBOY-UHFFFAOYSA-N
CN(C)N(CCC1=CC=C(OC(F)(F)F)C=C1)C(=O)C1=CC=C(Cl)C=C1
C18H18ClF3N2O2
null
null
4-chloro-N',N'-dimethyl-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}benzohydrazide
null
null
null
InChI=1S/C25H17FN6OS/c1-2-13-32-16-21(23(31-32)17-6-8-18(26)9-7-17)22-10-11-27-24(30-22)29-19-4-3-5-20(15-19)33-25-28-12-14-34-25/h1,3-12,14-16H,13H2,(H,27,29,30)
AASGJIQEFFSBCQ-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=NN(CC#C)C=C1C1=NC(NC2=CC(OC3=NC=CS3)=CC=C2)=NC=C1
C25H17FN6OS
null
null
4-[3-(4-fluorophenyl)-1-(prop-2-yn-1-yl)-1H-pyrazol-4-yl]-N-[3-(1,3-thiazol-2-yloxy)phenyl]pyrimidin-2-amine
null
null
null
InChI=1S/C20H18ClF2NO2/c1-2-20(25)26-9-8-16(13-4-3-5-14(21)10-13)18(12-24)17-7-6-15(22)11-19(17)23/h3-7,10-11,16,18H,2,8-9H2,1H3/t16-,18+/m1/s1
AASMQPAMRCDTMU-AEFFLSMTSA-N
CCC(=O)OCC[C@@H]([C@H](C#N)C1=C(F)C=C(F)C=C1)C1=CC(Cl)=CC=C1
C20H18ClF2NO2
null
null
(3S,4S)-3-(3-chlorophenyl)-4-cyano-4-(2,4-difluorophenyl)butyl propanoate
null
null
null
InChI=1S/C22H24ClFN2O3S/c1-27-25-19(22-26-29-10-9-28-22)12-16-11-15(7-8-18(16)23)21-20(24)17(13-30-21)14-5-3-2-4-6-14/h7-8,11,13-14H,2-6,9-10,12H2,1H3/b25-19+
AASNCBCKJNHGIC-NCELDCMTSA-N
CO\N=C(/CC1=C(Cl)C=CC(=C1)C1=C(F)C(=CS1)C1CCCCC1)C1=NOCCO1
C22H24ClFN2O3S
null
null
(E)-{2-[2-chloro-5-(4-cyclohexyl-3-fluorothiophen-2-yl)phenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene}(methoxy)amine
null
null
null
InChI=1S/C16H16N2.4Cl.Ti/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;;;;/h3-12H,1-2H3;;;;;/q;4*-1;+4
AASNDHUWAXZKOI-UHFFFAOYSA-N
CC1=[N](C2=CC=CC=C2)[Ti+4]([Cl-])([Cl-])([Cl-])([Cl-])[N](=C1C)C1=CC=CC=C1
C16H16Cl4N2Ti
null
null
null
null
null
null
InChI=1S/C38H32O8/c1-41-29-20-30(39)34-31(21-29)46-36(38(42-2)35(34)40)28-18-32(43-22-25-12-6-3-7-13-25)37(45-24-27-16-10-5-11-17-27)33(19-28)44-23-26-14-8-4-9-15-26/h3-21,39H,22-24H2,1-2H3
AASPNAWEDSAOOW-UHFFFAOYSA-N
COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1
C38H32O8
COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1
null
5-hydroxy-3,7-dimethoxy-2-[3,4,5-tris(benzyloxy)phenyl]-4H-chromen-4-one
null
null
null
InChI=1S/C19H18FN3O3/c1-13(2)26-19(24)15-6-3-7-17(20)16(15)12-25-18-8-10-23(22-18)14-5-4-9-21-11-14/h3-11,13H,12H2,1-2H3
AASQNMCWCMWMMI-UHFFFAOYSA-N
CC(C)OC(=O)C1=C(COC2=NN(C=C2)C2=CN=CC=C2)C(F)=CC=C1
C19H18FN3O3
null
null
propan-2-yl 3-fluoro-2-({[1-(pyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C20H22BrNO4/c1-4-10-7-11(21)5-6-12(10)15-18(23)16-14-8-13(9(2)22-25)20(3,26-14)17(16)19(15)24/h5-7,13-14,16-17,24-25H,4,8H2,1-3H3
AASRNQDFPLIKFI-UHFFFAOYSA-N
CCC1=C(C=CC(Br)=C1)C1=C(O)C2C(C3CC(C(C)=NO)C2(C)O3)C1=O
C20H22BrNO4
null
null
4-(4-bromo-2-ethylphenyl)-5-hydroxy-8-[1-(hydroxyimino)ethyl]-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C23H25N/c1-16-12-17(2)14-22(13-16)21-9-7-20(8-10-21)19(4)15-23-18(3)6-5-11-24-23/h5-14,19H,15H2,1-4H3
AATBZJSMUSPICU-UHFFFAOYSA-N
CC(CC1=C(C)C=CC=N1)C1=CC=C(C=C1)C1=CC(C)=CC(C)=C1
C23H25N
null
null
2-(2-{3',5'-dimethyl-[1,1'-biphenyl]-4-yl}propyl)-3-methylpyridine
null
null
null
InChI=1S/C16H20N4/c1-20-9-10(7-19-17)5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)20/h2-5,8,10,15,18-19H,6-7,9,17H2,1H3/t10-,15+/m0/s1
AATCISIDUYPXLC-ZUZCIYMTSA-N
[H][C@@]12CC3=CNC4=C3C(=CC=C4)C1=C[C@@H](CNN)CN2C
C16H20N4
[H]C12CC3=CNC4=C3C(=CC=C4)C1=CC(CNN)CN2C
null
(4R,7R)-4-(hydrazinylmethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,9,12(16),13-pentaene
null
null
null
InChI=1S/C24H25F3O4S/c1-6-14-12-16(15-8-7-9-17(13-15)31-24(25,26)27)10-11-18(14)19-20(28)22(2,3)32(30)23(4,5)21(19)29/h7-13,28H,6H2,1-5H3
AATDHZDLIQSLLR-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C1=CC(OC(F)(F)F)=CC=C1)C1=C(O)C(C)(C)[S](=O)C(C)(C)C1=O
C24H25F3O4S
null
null
4-[3-ethyl-3'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]-5-hydroxy-2,2,6,6-tetramethyl-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C27H34F3NS2/c1-5-10-24(19-21(6-2)7-3)33-26(31-25-12-9-8-11-20(25)4)17-18-32-23-15-13-22(14-16-23)27(28,29)30/h8-9,11-18,21,24H,5-7,10,19H2,1-4H3/b18-17-,31-26?
AATMJQADRKNAPW-YRZOLNIWSA-N
CCCC(CC(CC)CC)SC(\C=C/SC1=CC=C(C=C1)C(F)(F)F)=NC1=C(C)C=CC=C1
C27H34F3NS2
null
null
(2Z)-1-[(6-ethyloctan-4-yl)sulfanyl]-N-(2-methylphenyl)-3-{[4-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C13H12N2O4S/c16-9-3-1-2-8(6-9)13-15-10(7-20-13)12(19)14-5-4-11(17)18/h1-3,6-7,16H,4-5H2,(H,14,19)(H,17,18)
AATNAWPJNFVNIM-UHFFFAOYSA-N
OC(=O)CCNC(=O)C1=CSC(=N1)C1=CC(O)=CC=C1
C13H12N2O4S
null
null
3-{[2-(3-hydroxyphenyl)-1,3-thiazol-4-yl]formamido}propanoic acid
null
null
null
InChI=1S/C29H34F3N5O2S/c1-4-19-9-10-20-7-5-6-8-22(20)26(19)35(3)28(39)23-17-40-27(33-23)21-11-13-36(14-12-21)25(38)16-37-18(2)15-24(34-37)29(30,31)32/h5-8,15,17,19,21,26H,4,9-14,16H2,1-3H3
AATOFECQXCWAJX-UHFFFAOYSA-N
CCC1CCC2=CC=CC=C2C1N(C)C(=O)C1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F
C29H34F3N5O2S
CCC1CCC2=CC=CC=C2C1N(C)C(=O)C1=CSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C)C(F)(F)F
null
N-(2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methyl-2-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,3-thiazole-4-carboxamide
null
null
null
InChI=1S/C41H70N10O17S/c1-6-19(3)31(43)39(66)49-26(18-69)38(65)50-32(20(4)7-2)41(68)47-22(10-8-9-15-42)34(61)48-25(16-29(57)58)37(64)46-23(11-13-27(53)54)35(62)45-24(12-14-28(55)56)36(63)51-33(21(5)52)40(67)44-17-30(59)60/h19-26,31-33,52,69H,6-18,42-43H2,1-5H3,(H,44,67)(H,45,62)(H,46,64)(H,47,68)(H,48,61)(H,49,66)(H,50...
AATRNCNFDXYWBC-YCDJPITCSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)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](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C41H70N10O17S
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-sulfanylpropanamido]-3-methylpentanamido]hexanamido]-3-carboxypropanamido]-4-carboxybutanamido]-4-{[(1S,2R)-1-[(carboxymethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C17H13I2N3/c1-3-12-8-13(5-4-11(12)2)16-6-7-22(21-16)17-14(18)9-20-10-15(17)19/h3-10H,1H2,2H3
AATUAFAXRUDKFH-UHFFFAOYSA-N
CC1=C(C=C)C=C(C=C1)C1=NN(C=C1)C1=C(I)C=NC=C1I
C17H13I2N3
null
null
4-[3-(3-ethenyl-4-methylphenyl)-1H-pyrazol-1-yl]-3,5-diiodopyridine
null
null
null
InChI=1S/C21H13ClF2N2O3/c22-12-3-6-17-15(9-12)18(14-2-1-7-25-20(14)27)19(21(28)29)26(17)10-11-8-13(23)4-5-16(11)24/h1-9H,10H2,(H,25,27)(H,28,29)
AATYEFGDWQTTFO-UHFFFAOYSA-N
OC(=O)C1=C(C2=CC(Cl)=CC=C2N1CC1=C(F)C=CC(F)=C1)C1=CC=CNC1=O
C21H13ClF2N2O3
null
null
5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
null
null
null
InChI=1S/C23H25Cl2FO4/c1-4-6-15-8-9-16(19(24)11-15)7-5-10-30-22-12-17(20(25)13-21(22)26)18(14-28-2)23(27)29-3/h8-9,11-14H,4-7,10H2,1-3H3/b18-14+
AAUBBHIXPPIKRK-NBVRZTHBSA-N
CCCC1=CC(Cl)=C(CCCOC2=C(F)C=C(Cl)C(=C2)C(=C/OC)\C(=O)OC)C=C1
C23H25Cl2FO4
null
null
methyl (2E)-2-{2-chloro-5-[3-(2-chloro-4-propylphenyl)propoxy]-4-fluorophenyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/2C46H37N2.C16H19N2.Ir/c2*1-30(2)38-39(31-19-9-5-10-20-31)41-35-27-17-18-28-36(35)44-47-29-37-46(33-23-13-7-14-24-33,34-25-15-8-16-26-34)45(3,4)42(43(41)48(37)44)40(38)32-21-11-6-12-22-32;1-11-10-14-16(4,5)15(2,3)12-8-6-7-9-13(12)18(14)17-11;/h2*5-27,29-30H,1-4H3;6-8,10H,1-5H3;/q3*-1;+3
AAUCOMHHUJTBKC-UHFFFAOYSA-N
C12=[N]3[Ir+3]45([C-]6=CC=CC7=C6N6[N]4=C(C)C=C6C(C7(C)C)(C)C)([C-]4=CC=CC(=C14)C1=C(C4=CC=CC=C4)C(=C(C4=CC=CC=C4)C4=C1N2C(C(C1=CC=CC=C1)(C1=CC=CC=C1)C4(C)C)=C3)C(C)C)[C-]1=CC=CC2=C1C1=[N]5C=C3C(C4=CC=CC=C4)(C4=CC=CC=C4)C(C4=C(C2=C(C2=CC=CC=C2)C(=C4C2=CC=CC=C2)C(C)C)N13)(C)C
C108H93IrN6
null
null
null
null
null
null
InChI=1S/C19H21ClN2O5/c1-4-26-17(24)19(22-12(3)23,18(25)27-5-2)11-14-10-13-8-6-7-9-15(13)21-16(14)20/h6-10H,4-5,11H2,1-3H3,(H,22,23)
AAUKWHZREZVFOK-UHFFFAOYSA-N
CCOC(=O)C(CC1=CC2=C(C=CC=C2)N=C1Cl)(NC(C)=O)C(=O)OCC
C19H21ClN2O5
CCOC(=O)C(CC1=CC2=CC=CC=C2N=C1Cl)(C(=O)OCC)NC(=O)C
diethyl 2-acetamido-2-[(2-chloroquinolin-3-yl)methyl]propanedioate
1,3-diethyl 2-[(2-chloroquinolin-3-yl)methyl]-2-acetamidopropanedioate
null
null
null
InChI=1S/C36H38N6O4/c1-21(2)19-42-30-11-8-24(46-36(44)38-17-22-4-6-23(7-5-22)41-12-14-45-15-13-41)16-26(30)32-27-18-37-35(43)33(27)31-25(34(32)42)9-10-29-28(31)20-40(3)39-29/h4-8,11,16,20-21H,9-10,12-15,17-19H2,1-3H3,(H,37,43)(H,38,44)
AAULJVYJEFBNFK-UHFFFAOYSA-N
CC(C)CN1C2=CC=C(OC(=O)NCC3=CC=C(C=C3)N3CCOCC3)C=C2C2=C3CNC(=O)C3=C3C4=CN(C)N=C4CCC3=C12
C36H38N6O4
null
null
19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetraazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²¹]tricosa-1,4,6,8,10,15,17,20-octaen-7-yl N-{[4-(morpholin-4-yl)phenyl]methyl}carbamate
null
null
null
InChI=1S/C57H36N4O/c1-5-16-37(17-6-1)41-24-13-25-44(34-41)56-58-55(40-22-11-4-12-23-40)59-57(60-56)48-27-15-29-52-53(48)47-26-14-28-49(54(47)62-52)61-50-35-42(38-18-7-2-8-19-38)30-32-45(50)46-33-31-43(36-51(46)61)39-20-9-3-10-21-39/h1-36H
AAUMVNPQIOEXBH-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=C6C7=C(C(=CC=C7)N8C9=C(C=CC(=C9)C1=CC=CC=C1)C1=C8C=C(C=C1)C1=CC=CC=C1)OC6=CC=C5
C57H36N4O
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=C6C7=C(C(=CC=C7)N8C9=C(C=CC(=C9)C1=CC=CC=C1)C1=C8C=C(C=C1)C1=CC=CC=C1)OC6=CC=C5
2,7-diphenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
9-[13-(4-{[1,1'-biphenyl]-3-yl}-6-phenyl-1,3,5-triazin-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl]-2,7-diphenyl-9H-carbazole
null
null
null
InChI=1S/C14H16N2O4/c1-14(7-11(15)17)10-6-8(20-3)4-5-9(10)12(18)16(2)13(14)19/h4-6H,7H2,1-3H3,(H2,15,17)
AAUQGQVVTLQRIT-UHFFFAOYSA-N
COC1=CC=C2C(=O)N(C)C(=O)C(C)(CC(N)=O)C2=C1
C14H16N2O4
null
null
2-(6-methoxy-2,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide
null
null
null
InChI=1S/C26H17ClF3N3O2S/c1-15-12-16(26(28,29)30)9-10-18(15)19-6-2-3-7-20(19)22-23(34)32-11-5-4-8-21(32)33(24(22)35)14-17-13-31-25(27)36-17/h2-13H,14H2,1H3
AAURTPJTTUBZBL-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C(F)(F)F)C1=C(C=CC=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=C(Cl)S2)C1=O
C26H17ClF3N3O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2'-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C50H76N8O14/c1-47(2,3)69-43(65)51-21-13-15-33(55-45(67)71-49(7,8)9)27-53-39(61)28-54-40(62)35-25-31-23-29(17-19-37(31)59)30-18-20-38(60)32(24-30)26-36(58-46(68)72-50(10,11)12)42(64)56-34(41(63)57-35)16-14-22-52-44(66)70-48(4,5)6/h17-20,23-24,33-36,59-60H,13-16,21-22,25-28H2,1-12H3,(H,51,65)(H,52,66)(H,53,61)(H...
AAUSQMSPUBXZTO-ZYADHFCISA-N
CC(C)(C)OC(O)=NCCC[C@@H](CN=C(O)CN=C(O)[C@@H]1CC2=C(O)C=CC(=C2)C2=CC(C[C@H](N=C(O)OC(C)(C)C)C(O)=N[C@@H](CCCN=C(O)OC(C)(C)C)C(O)=N1)=C(O)C=C2)N=C(O)OC(C)(C)C
C50H76N8O14
CC(C)(C)OC(=O)NCCCC1C(=O)NC(CC2=C(C=CC(=C2)C3=CC(=C(C=C3)O)CC(C(=O)N1)NC(=O)OC(C)(C)C)O)C(=O)NCC(=O)NCC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
null
N-[(2S)-2,5-bis({[(tert-butoxy)(hydroxy)methylidene]amino})pentyl]-2-({[(8S,11S,14S)-14-{[(tert-butoxy)(hydroxy)methylidene]amino}-11-(3-{[(tert-butoxy)(hydroxy)methylidene]amino}propyl)-5,10,13,17-tetrahydroxy-9,12-diazatricyclo[14.3.1.1²,⁶]henicosa-1(20),2(21),3,5,9,12,16,18-octaen-8-yl](hydroxy)methylidene}amino)eth...
{"intermediateNodes":["CHEMONTID:0000348"],"alternativeParents":["CHEMONTID:0001995","CHEMONTID:0001189","CHEMONTID:0000064","CHEMONTID:0002309","CHEMONTID:0004646","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004...
{"ep":1,"us":1}
null
InChI=1S/C28H38F3NO6S/c1-13(7-18-12-39-16(4)32-18)20-9-22-27(38-22,28(29,30)31)11-17-8-19(17)14(2)24(35)15(3)25(36)26(5,6)21(33)10-23(34)37-20/h7,12,14-15,17,19-22,24,33,35H,8-11H2,1-6H3/b13-7+/t14-,15+,17+,19+,20-,21-,22-,24-,27+/m0/s1
AAVDRPPVELEYAE-MSVSONDTSA-N
C[C@H]1[C@H]2C[C@@H]2C[C@@]3([C@@H](O3)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C4=CSC(=N4)C)/C)C(F)(F)F
C28H38F3NO6S
CC1C2CC2CC3(C(O3)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC4=CSC(=N4)C)C)C(F)(F)F
(1R,3R,5S,7S,11S,14R,15S,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
(1R,3R,5S,7S,11S,14R,15S,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.0³,⁵]octadecane-9,13-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002634","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0000050","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:000...
{"wo":1,"us":1}
null
InChI=1S/C21H14Cl2F3N7OS/c1-31-19(23)18(15(8-27)28-31)10-6-11(20(25)26)17(7-13(10)22)35-9-12-14(24)4-3-5-16(12)33-21(34)32(2)29-30-33/h3-7,20H,9H2,1-2H3
AAVHPLVDAPQXTJ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(Cl)N(C)N=C3C#N)C(Cl)=C2)C(F)F)C(F)=CC=C1
C21H14Cl2F3N7OS
null
null
5-chloro-4-[2-chloro-5-(difluoromethyl)-4-({[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-1-methyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C73H120N18O17S/c1-9-43(6)60(72(106)85-52(73(107)108)31-35-109-8)91-66(100)50(28-18-21-34-76)84-67(101)54(38-46-24-14-11-15-25-46)86-61(95)44(7)80-71(105)59(42(4)5)90-69(103)53(36-41(2)3)87-70(104)56(40-92)89-64(98)49(27-17-20-33-75)82-63(97)48(26-16-19-32-74)83-68(102)55(39-58(79)94)88-65(99)51(29-30-57(78)93)...
AAVIWBFRRTYCAG-LYFCBNOYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CCSC)C(O)=O
C73H120N18O17S
null
null
(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanamido]hexanamido]hexanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-3-phenylpropanamido...
null
null
null
InChI=1S/C25H27FN4O6/c1-6-33-22-14-35-24(32-5)23(22)16-10-11-21(18(26)12-16)34-13-17-19(30-25(31)29(4)27-28-30)8-7-9-20(17)36-15(2)3/h7-12,14-15H,6,13H2,1-5H3
AAVMBUQLELETQR-UHFFFAOYSA-N
CCOC1=COC(OC)=C1C1=CC(F)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1
C25H27FN4O6
null
null
1-(2-{[4-(4-ethoxy-2-methoxyfuran-3-yl)-2-fluorophenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H19F3N6O2S/c1-3-5-13-10-25-9-8-14(13)17-12-33-19(26-17)32-11-15-16(21(22,23)24)6-4-7-18(15)30-20(31)29(2)27-28-30/h4,6-10,12H,3,5,11H2,1-2H3
AAVMEILNWYIJPG-UHFFFAOYSA-N
CCCC1=CN=CC=C1C1=CSC(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)=N1
C21H19F3N6O2S
null
null
1-methyl-4-[2-({[4-(3-propylpyridin-4-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17Cl4F2N3O3/c1-10(30(32-3)21(31)13-9-29(2)28-19(13)20(26)27)18-16(24)7-12(8-17(18)25)33-11-4-5-14(22)15(23)6-11/h4-10,20H,1-3H3
AAVOXENMNUYNPV-UHFFFAOYSA-N
CON(C(C)C1=C(Cl)C=C(OC2=CC(Cl)=C(Cl)C=C2)C=C1Cl)C(=O)C1=CN(C)N=C1C(F)F
C21H17Cl4F2N3O3
null
null
N-{1-[2,6-dichloro-4-(3,4-dichlorophenoxy)phenyl]ethyl}-3-(difluoromethyl)-N-methoxy-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C59H37N5/c1-3-16-38(17-4-1)40-21-15-22-43(34-40)57-60-58(44-31-32-53-49(36-44)47-26-11-13-28-51(47)63(53)45-23-5-2-6-24-45)62-59(61-57)56-46-25-10-9-18-39(46)30-33-54(56)64-52-29-14-12-27-48(52)50-35-41-19-7-8-20-42(41)37-55(50)64/h1-37H
AAVPNJDNWWZRFX-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=C(C=CC5=CC=CC=C54)N6C7=CC=CC=C7C8=CC9=CC=CC=C9C=C86)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC=C1
C59H37N5
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=C(C=CC5=CC=CC=C54)N6C7=CC=CC=C7C8=CC9=CC=CC=C9C=C86)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC=C1
5-[1-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[b]carbazole
3-[4-(2-{5H-benzo[b]carbazol-5-yl}naphthalen-1-yl)-6-{[1,1'-biphenyl]-3-yl}-1,3,5-triazin-2-yl]-9-phenyl-9H-carbazole
null
null
null
InChI=1S/C18H19ClF2N8O2S2/c1-4-32-17(23-22-15(31-16(20)21)13-8-9-28(19)24-13)33-10-12-11(2)6-5-7-14(12)29-18(30)27(3)25-26-29/h5-9,16H,4,10H2,1-3H3
AAVQXTCBIVWWFJ-UHFFFAOYSA-N
CCSC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=NN(Cl)C=C1
C18H19ClF2N8O2S2
null
null
difluoromethyl 1-chloro-N-[(ethylsulfanyl)({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]-1H-pyrazole-3-carbohydrazonate
null
null
null
InChI=1S/C25H24N2O6/c28-23-20-10-9-19(33-25(30)27-13-3-4-14-27)15-22(20)31-16-21(23)17-5-7-18(8-6-17)32-24(29)26-11-1-2-12-26/h5-10,15-16H,1-4,11-14H2
AAVQYJRPNOPMBB-UHFFFAOYSA-N
C1CCN(C1)C(=O)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OC(=O)N5CCCC5
C25H24N2O6
C1CCN(C1)C(=O)OC2=CC=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OC(=O)N5CCCC5
[4-[4-oxo-7-(pyrrolidine-1-carbonyloxy)chromen-3-yl]phenyl] pyrrolidine-1-carboxylate
4-oxo-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]-4H-chromen-7-yl pyrrolidine-1-carboxylate
{"alternativeParents":["CHEMONTID:0000144","CHEMONTID:0002416","CHEMONTID:0004742","CHEMONTID:0000481","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000494","intermediateNodes":[...
null
null
InChI=1S/C10H10BrNO4/c1-15-9(13)8(10(14)16-2)7-5-6(11)3-4-12-7/h3-5,8H,1-2H3
AAVSCHMMUVQTPO-UHFFFAOYSA-N
COC(=O)C(C1=NC=CC(=C1)Br)C(=O)OC
C10H10BrNO4
COC(=O)C(C1=NC=CC(=C1)Br)C(=O)OC
dimethyl 2-(4-bromopyridin-2-yl)propanedioate
1,3-dimethyl 2-(4-bromopyridin-2-yl)propanedioate
null
null
null
InChI=1S/C38H60N12O16/c1-6-17(2)30(38(66)46-18(3)31(59)41-13-26(52)47-23(7-9-27(53)54)35(63)42-14-29(57)58)50-33(61)20(5)44-32(60)19(4)45-37(65)25(11-21-12-40-16-43-21)49-36(64)24(8-10-28(55)56)48-34(62)22(39)15-51/h12,16-20,22-25,30,51H,6-11,13-15,39H2,1-5H3,(H,40,43)(H,41,59)(H,42,63)(H,44,60)(H,45,65)(H,46,66)(H,47,...
AAVWVNNHMAYNSW-SGRNPQANSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O
C38H60N12O16
null
null
(4S)-4-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carboxybutanamido]-3-(1H-imidazol-5-yl)propanamido]propanamido]propanamido]-3-methylpentanamido]propanamido]acetamido}-4-[(carboxymethyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C25H23Br2F4N5O/c1-34-23(28)21(22(33-34)25(29,30)31)24(37)35(15-7-8-15)11-14-6-9-16(36-18(27)10-17(26)32-36)20(13-4-5-13)19(14)12-2-3-12/h6,9-10,12-13,15H,2-5,7-8,11H2,1H3
AAVYMSZXPWSLLA-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=CC=C(N3N=C(Br)C=C3Br)C(C3CC3)=C2C2CC2)C2CC2)=C1F)C(F)(F)F
C25H23Br2F4N5O
null
null
N-cyclopropyl-N-{[2,3-dicyclopropyl-4-(3,5-dibromo-1H-pyrazol-1-yl)phenyl]methyl}-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H21Br2ClN4O2/c1-4-15-11-16(23-14(2)10-17(25)12-19(23)26)8-9-22(15)33-13-18-20(27)6-5-7-21(18)31-24(32)30(3)28-29-31/h5-12H,4,13H2,1-3H3
AAWGUOIMVNLBIL-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Br)C=C(Br)C=C1C
C24H21Br2ClN4O2
null
null
1-{3-chloro-2-[({2',4'-dibromo-3-ethyl-6'-methyl-[1,1'-biphenyl]-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H25ClN6O7S/c1-22(30-2)14(26)15(32-18(27)31-12-6-4-3-5-7-12)24-9-8-23(17(24)21-25(28)29)11-13-10-20-16(19)33-13/h10,12,15H,3-9,11H2,1-2H3/b21-17+
AAWKJUGPSUZEEO-HEHNFIMWSA-N
CON(C)C(=O)C(OC(=O)OC1CCCCC1)N1CCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O
C18H25ClN6O7S
null
null
2-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitroimino)imidazolidin-1-yl]-2-{[(cyclohexyloxy)carbonyl]oxy}-N-methoxy-N-methylacetamide
null
null
null
InChI=1S/C17H19FN2O4/c1-21-7-2-3-8-22-16-15-12(11-23-16)5-4-6-14(15)24-17-19-9-13(18)10-20-17/h4-6,9-10,16H,2-3,7-8,11H2,1H3
AAWPHPHFYPIVBS-UHFFFAOYSA-N
COCCCCOC1OCC2=CC=CC(OC3=NC=C(F)C=N3)=C12
C17H19FN2O4
null
null
5-fluoro-2-{[3-(4-methoxybutoxy)-1,3-dihydro-2-benzofuran-4-yl]oxy}pyrimidine
null
null
null
InChI=1S/C21H17F4NO3/c1-3-14-16(15-17(27)10-6-7-20(2,9-10)18(15)28)26-19(29-14)12-5-4-11(8-13(12)22)21(23,24)25/h4-8,10,27H,3,9H2,1-2H3
AAWQXIGVPWREMY-UHFFFAOYSA-N
CCC1=C(N=C(O1)C1=C(F)C=C(C=C1)C(F)(F)F)C1=C(O)C2CC(C)(C=C2)C1=O
C21H17F4NO3
null
null
3-{5-ethyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}-4-hydroxy-1-methylbicyclo[3.2.1]octa-3,6-dien-2-one
null
null
null
InChI=1S/C24H20F5N5O2/c1-4-15-8-6-11-19(34-21(35)33(3)31-32-34)18(15)13-36-30-20(5-2)22(14-23(22,25)26)16-9-7-10-17(12-16)24(27,28)29/h1,6-12H,5,13-14H2,2-3H3
AAWTZZCAQLCOKJ-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C#C)N1N=NN(C)C1=O)C1(CC1(F)F)C1=CC(=CC=C1)C(F)(F)F
C24H20F5N5O2
null
null
1-[2-({[(1-{2,2-difluoro-1-[3-(trifluoromethyl)phenyl]cyclopropyl}propylidene)amino]oxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H23F3N6O2/c1-13(2)22-27-20(24)11-31(22)15-8-9-19(14(3)10-15)34-12-17-16(21(25)26)6-5-7-18(17)32-23(33)30(4)28-29-32/h5-11,13,21H,12H2,1-4H3
AAWWGUBFPGMDPL-UHFFFAOYSA-N
CC(C)C1=NC(F)=CN1C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C23H23F3N6O2
CC(C)C1=NC(F)=CN1C1=CC(C)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
null
1-[3-(difluoromethyl)-2-({4-[4-fluoro-2-(propan-2-yl)-1H-imidazol-1-yl]-2-methylphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H46N2O4/c1-5-42-34-23-27(18-19-29(34)25-28-13-7-8-14-30(28)36(40)41-4)24-35(39)37-32(20-17-26(2)3)31-15-9-10-16-33(31)38-21-11-6-12-22-38/h7-10,13-16,18-19,23,26,32H,5-6,11-12,17,20-22,24-25H2,1-4H3,(H,37,39)
AAWXEUOINOIKBZ-UHFFFAOYSA-N
CCOC1=C(CC2=C(C=CC=C2)C(=O)OC)C=CC(CC(=O)NC(CCC(C)C)C2=C(C=CC=C2)N2CCCCC2)=C1
C36H46N2O4
null
null
methyl 2-({2-ethoxy-4-[({4-methyl-1-[2-(piperidin-1-yl)phenyl]pentyl}carbamoyl)methyl]phenyl}methyl)benzoate
null
null
null
InChI=1S/C29H39F2NO2S2/c1-6-21(4)11-9-10-12-22(5)36-29(32-23-13-15-25(30)26(31)19-23)17-18-35-28-20-24(33-7-2)14-16-27(28)34-8-3/h13-22H,6-12H2,1-5H3/b18-17+,32-29?
AAXGQXBXGSWGRL-YBBXGKKXSA-N
CCOC1=CC(S\C=C\C(SC(C)CCCCC(C)CC)=NC2=CC(F)=C(F)C=C2)=C(OCC)C=C1
C29H39F2NO2S2
null
null
(2E)-3-[(2,5-diethoxyphenyl)sulfanyl]-N-(3,4-difluorophenyl)-1-[(7-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C21H16N4O6/c1-27-20(26)19(25-28-2)14-9-6-10-15-18(14)24-21(30-15)31-17-11-16(22-12-23-17)29-13-7-4-3-5-8-13/h3-12H,1-2H3/b25-19-
AAXJABWPPXQOAA-PLRJNAJWSA-N
CO\N=C(/C(=O)OC)C1=C2N=C(OC3=NC=NC(OC4=CC=CC=C4)=C3)OC2=CC=C1
C21H16N4O6
null
null
methyl (2Z)-2-(methoxyimino)-2-{2-[(6-phenoxypyrimidin-4-yl)oxy]-1,3-benzoxazol-4-yl}acetate
null
null
null
InChI=1S/C19H15BrClFN2O2/c1-2-7-26-19(25)9-14(13-5-6-24-11-17(13)21)15(10-23)12-3-4-16(20)18(22)8-12/h2-6,8,11,14-15H,1,7,9H2/t14-,15+/m1/s1
AAXQOUYBPYNPHX-PVRQQBJHSA-N
FC1=C(Br)C=CC(=C1)[C@H](C#N)[C@H](CC(=O)OCC=C)C1=CC=NC=C1Cl
C19H15BrClFN2O2
null
null
prop-2-en-1-yl (3S,4R)-4-(4-bromo-3-fluorophenyl)-3-(3-chloropyridin-4-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C21H15BrClF3N4O2S/c1-11-4-3-5-16(30-20(31)29(2)27-28-30)13(11)9-32-17-7-6-12(8-14(17)21(24,25)26)18-15(23)10-33-19(18)22/h3-8,10H,9H2,1-2H3
AAXWPPLPVSKRLV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=C(Br)SC=C2Cl)C(F)(F)F)C(C)=CC=C1
C21H15BrClF3N4O2S
null
null
1-(2-{[4-(2-bromo-4-chlorothiophen-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H21N5O.ClH/c1-13-7-15(8-16-12-27(2)26-22(13)16)14-3-4-18(21(28)9-14)20-6-5-19(24-25-20)17-10-23-11-17;/h3-9,12,17,23,28H,10-11H2,1-2H3;1H
AAYGIFSRFJZVNE-UHFFFAOYSA-N
CC1=CC(=CC2=CN(N=C12)C)C3=CC(=C(C=C3)C4=NN=C(C=C4)C5CNC5)O.Cl
C22H22ClN5O
CC1=CC(=CC2=CN(N=C12)C)C3=CC(=C(C=C3)C4=NN=C(C=C4)C5CNC5)O.Cl
2-[6-(azetidin-3-yl)pyridazin-3-yl]-5-(2,7-dimethylindazol-5-yl)phenol;hydrochloride
2-[6-(azetidin-3-yl)pyridazin-3-yl]-5-(2,7-dimethyl-2H-indazol-5-yl)phenol hydrochloride
null
null
null
InChI=1S/C26H26F2N6O3/c1-12-17(8-31-20-3-2-4-30-24(12)20)15-5-13-6-21(32-9-18(13)23(29)22(15)28)33-26(36)37-14-10-34(11-14)25(35)16-7-19(16)27/h5-6,8-9,14,16,19,30H,2-4,7,10-11,29H2,1H3,(H,32,33,36)/t16-,19+/m0/s1
AAYJMYVUWXTXAX-QFBILLFUSA-N
CC1=C2C(=NC=C1C3=C(C(=C4C=NC(=CC4=C3)NC(=O)OC5CN(C5)C(=O)[C@H]6C[C@H]6F)N)F)CCCN2
C26H26F2N6O3
CC1=C2C(=NC=C1C3=C(C(=C4C=NC(=CC4=C3)NC(=O)OC5CN(C5)C(=O)C6CC6F)N)F)CCCN2
[1-[(1R,2R)-2-fluorocyclopropanecarbonyl]azetidin-3-yl] N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
1-[(1R,2R)-2-fluorocyclopropanecarbonyl]azetidin-3-yl N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
null
null
null
InChI=1S/C34H47ClFN3O3/c1-41-31-12-11-26(23-32(31)42-2)34(16-22-37-20-13-27(14-21-37)38-17-5-3-6-18-38)15-4-7-19-39(25-34)33(40)24-28-29(35)9-8-10-30(28)36/h8-12,23,27H,3-7,13-22,24-25H2,1-2H3/t34-/m1/s1
AAYLYKDFFZUXTQ-UUWRZZSWSA-N
COC1=C(C=C(C=C1)[C@]2(CCCCN(C2)C(=O)CC3=C(C=CC=C3Cl)F)CCN4CCC(CC4)N5CCCCC5)OC
C34H47ClFN3O3
COC1=C(C=C(C=C1)C2(CCCCN(C2)C(=O)CC3=C(C=CC=C3Cl)F)CCN4CCC(CC4)N5CCCCC5)OC
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
1-[(3S)-3-(2-{[1,4'-bipiperidin]-1'-yl}ethyl)-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(2-chloro-6-fluorophenyl)ethan-1-one
{"alternativeParents":["CHEMONTID:0002363","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002357","CHEMONTID:0003899","CHEMONTID:0000307","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:000413...
{"ep":1,"us":1}
null
InChI=1S/C16H13I2N5O/c1-23(2)13-9-19-4-3-12(13)15-14(5-10(17)6-20-15)24-16-21-7-11(18)8-22-16/h3-9H,1-2H3
AAYMBYMZKIFQTG-UHFFFAOYSA-N
CN(C)C1=CN=CC=C1C1=C(OC2=NC=C(I)C=N2)C=C(I)C=N1
C16H13I2N5O
null
null
5-iodo-3-[(5-iodopyrimidin-2-yl)oxy]-N,N-dimethyl-[2,4'-bipyridin]-3'-amine
null
null
null
InChI=1S/C30H39N5O5S/c1-16(2)23(34-26(38)17-9-10-17)29(40)35-15-30(3,4)14-21(35)27(39)32-20(13-18-11-12-31-25(18)37)24(36)28-33-19-7-5-6-8-22(19)41-28/h5-8,16-18,20-21,23H,9-15H2,1-4H3,(H,31,37)(H,32,39)(H,34,38)/t18-,20-,21-,23-/m0/s1
AAYMCMDJUDPYCL-ROQCDXFCSA-N
CC(C)[C@@H](C(=O)N1CC(C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C3=NC4=CC=CC=C4S3)(C)C)NC(=O)C5CC5
C30H39N5O5S
CC(C)C(C(=O)N1CC(CC1C(=O)NC(CC2CCNC2=O)C(=O)C3=NC4=CC=CC=C4S3)(C)C)NC(=O)C5CC5
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(cyclopropylformamido)-3-methylbutanoyl]-4,4-dimethylpyrrolidine-2-carboxamide
null
null
null
InChI=1S/C14H11N3O5/c1-17-13(18)11(10(6-16-17)22-14(19)20-2)8-7-21-9-4-3-5-15-12(8)9/h3-7H,1-2H3
AAYOVVTXMINAIB-UHFFFAOYSA-N
COC(=O)OC1=C(C2=COC3=CC=CN=C23)C(=O)N(C)N=C1
C14H11N3O5
null
null
5-{furo[3,2-b]pyridin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C42H48N4S2.2BrH/c1-3-19-43(39(13-1)17-15-33-29-35-9-5-21-45-22-6-10-36(30-33)41(35)45)25-27-47-48-28-26-44-20-4-2-14-40(44)18-16-34-31-37-11-7-23-46-24-8-12-38(32-34)42(37)46;;/h1-4,13-20,29-32H,5-12,21-28H2;2*1H/q+2;;/p-2
AAYPRZCWKJFIST-UHFFFAOYSA-L
[Br-].[Br-].C(CN1C=CC=CC1=CC=C1C=C2CCC[N+]3=C2C(CCC3)=C1)SSCCN1C=CC=CC1=CC=C1C=C2CCC[N+]3=C2C(CCC3)=C1
C42H48Br2N4S2
null
null
7-(2-{1-[2-({2-[2-(2-{1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,8-trien-1-ylium-7-ylidene}ethylidene)-1,2-dihydropyridin-1-yl]ethyl}disulfanyl)ethyl]-1,2-dihydropyridin-2-ylidene}ethylidene)-1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,8-trien-1-ylium dibromide
null
null
null
InChI=1S/C16H20ClN3O3S3/c1-16(2,15(21)19-5-8-26(22,23)9-6-19)20-10-12(24-3)13(18-20)14-11(17)4-7-25-14/h4,7,10H,5-6,8-9H2,1-3H3
AAYQOUNDSCQGEH-UHFFFAOYSA-N
CSC1=CN(N=C1C1=C(Cl)C=CS1)C(C)(C)C(=O)N1CC[S](=O)(=O)CC1
C16H20ClN3O3S3
null
null
4-{2-[3-(3-chlorothiophen-2-yl)-4-(methylsulfanyl)-1H-pyrazol-1-yl]-2-methylpropanoyl}-1λ⁶-thiomorpholine-1,1-dione
null
null
null
InChI=1S/C23H26ClN3O2S/c1-15-8-10-18(11-9-15)27-22(16-6-4-5-7-16)25-26-23(27)30-14-17-12-20(28-2)21(29-3)13-19(17)24/h8-13,16H,4-7,14H2,1-3H3
AAYWLATWCSKYEK-UHFFFAOYSA-N
COC1=C(OC)C=C(CSC2=NN=C(C3CCCC3)N2C2=CC=C(C)C=C2)C(Cl)=C1
C23H26ClN3O2S
null
null
3-{[(2-chloro-4,5-dimethoxyphenyl)methyl]sulfanyl}-5-cyclopentyl-4-(4-methylphenyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C18H24N2O5S/c1-4-24-18(17(26)19-10-6-9-16(21)23-3)12-15(20-25-18)13-7-5-8-14(11-13)22-2/h5,7-8,11H,4,6,9-10,12H2,1-3H3,(H,19,26)
AAYWSOCEWXBHHG-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(OC)=CC=C1)C(=S)NCCCC(=O)OC
C18H24N2O5S
null
null
methyl 4-{[5-ethoxy-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanethioamido}butanoate
null
null
null
InChI=1S/C20H18F5N3OS/c1-11-7-14(28-6-4-13(9-28)18(21)22)8-12(2)15(11)3-5-26-19(29)16-17(20(23,24)25)27-10-30-16/h4,6-10,18H,3,5H2,1-2H3,(H,26,29)
AAYXWNROHDVQAT-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1CCNC(=O)C1=C(N=CS1)C(F)(F)F)N1C=CC(=C1)C(F)F
C20H18F5N3OS
null
null
N-(2-{4-[3-(difluoromethyl)-1H-pyrrol-1-yl]-2,6-dimethylphenyl}ethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C14H14N2O/c1-11-13(10-16(2)15-11)8-9-14(17)12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+
AAYYSLIYNKMBPH-CMDGGOBGSA-N
CC1=NN(C=C1/C=C/C(=O)C2=CC=CC=C2)C
C14H14N2O
Cc1nn(C)cc1/C=C/C(=O)c1ccccc1
(E)-3-(1,3-dimethylpyrazol-4-yl)-1-phenylprop-2-en-1-one
(2E)-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-phenylprop-2-en-1-one
{"alternativeParents":["CHEMONTID:0003670","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000321","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C16H18O2S/c1-3-13(12-8-6-5-7-9-12)14-10-11-15(19-14)16(17)18-4-2/h5-11,13H,3-4H2,1-2H3
AAYZXVZGBGERSG-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(S1)C(CC)C1=CC=CC=C1
C16H18O2S
null
null
ethyl 5-(1-phenylpropyl)thiophene-2-carboxylate
null
null
null
InChI=1S/C26H30ClF3N6O9S/c1-8-9-14-16(36(35-18(14)46-31)17-15(27)10-13(11-32-17)26(28,29)30)33-22(39)44-20(19(37)42-12-41-7)43-21(38)25(5,6)34-23(40)45-24(2,3)4/h10-11,20H,12,31H2,1-7H3,(H,33,39)(H,34,40)
AAZBETNHTTVIBB-UHFFFAOYSA-N
COCOC(=O)C(OC(=O)NC1=C(C#CC)C(SN)=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)OC(=O)C(C)(C)NC(=O)OC(C)(C)C
C26H30ClF3N6O9S
null
null
1-({[3-(aminosulfanyl)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(methoxymethoxy)-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C20H17BrN6O3/c1-13-10-19(22-11-14(13)17-7-3-4-9-26(17)29)30-12-15-16(21)6-5-8-18(15)27-20(28)25(2)23-24-27/h3-11H,12H2,1-2H3
AAZBVDQUDKTSIQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=CC=CC=[N]2=O)C(Br)=CC=C1
C20H17BrN6O3
null
null
6'-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4'-methyl-1λ⁵-[2,3'-bipyridin]-1-one
null
null
null
InChI=1S/C13H17NO2/c1-2-3-9-11(13(14)16)12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H2,14,16)
AAZDEFUPUJVPFY-UHFFFAOYSA-N
CCCCC(C(N)=O)C(=O)C1=CC=CC=C1
C13H17NO2
null
null
2-benzoylhexanamide
null
null
null
InChI=1S/C37H23N3O/c1-4-11-24(12-5-1)27-19-20-28-29-17-10-18-30-31(21-22-32(34(29)30)41-33(28)23-27)37-39-35(25-13-6-2-7-14-25)38-36(40-37)26-15-8-3-9-16-26/h1-23H/i1D,4D,5D,11D,12D
AAZFCWZNHHVSCN-IRRNNKSVSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=CC=C2C(OC3=CC=C(C4=CC=CC2=C34)C2=NC(=NC(=N2)C2=CC=CC=C2)C2=CC=CC=C2)=C1
C37H23N3O
null
null
2,4-diphenyl-6-{5-[(2,3,4,5,6-²H₅)phenyl]-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-yl}-1,3,5-triazine
null
null
null
InChI=1S/C22H23N5O7S/c28-21(18-10-23-7-8-24-18)34-20(22(29)35-17-4-2-1-3-5-17)26-15-33-14-25(19(26)12-27(30)31)11-16-6-9-32-13-16/h1-5,7-8,10,12,16,20H,6,9,11,13-15H2/b19-12+
AAZFTHBTAOWNDG-XDHOZWIPSA-N
O=C(SC1=CC=CC=C1)C(OC(=O)C1=NC=CN=C1)N1COCN(CC2CCOC2)\C1=C/[N](=O)=O
C22H23N5O7S
null
null
1-[(4E)-4-(nitromethylidene)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinan-3-yl]-2-oxo-2-(phenylsulfanyl)ethyl pyrazine-2-carboxylate
null
null
null
InChI=1S/C30H34ClFN8O5/c1-30(2,3)45-29(44)19-5-7-20(8-6-19)34-28(43)23(17-26(42)39-15-13-38(4)14-16-39)35-25(41)12-9-21-24(40-18-33-36-37-40)11-10-22(31)27(21)32/h5-12,18,23H,13-17H2,1-4H3,(H,34,43)(H,35,41)/b12-9+/t23-/m0/s1
AAZFXNMWFCMWMR-SRLUVNLFSA-N
CC(C)(C)OC(=O)C1=CC=C(C=C1)NC(=O)[C@H](CC(=O)N2CCN(CC2)C)NC(=O)/C=C/C3=C(C=CC(=C3F)Cl)N4C=NN=N4
C30H34ClFN8O5
CC(C)(C)OC(=O)C1=CC=C(C=C1)NC(=O)C(CC(=O)N2CCN(CC2)C)NC(=O)C=CC3=C(C=CC(=C3F)Cl)N4C=NN=N4
tert-butyl 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]benzoate
tert-butyl 4-[(2S)-2-[(2E)-3-[3-chloro-2-fluoro-6-(1H-1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamido]-4-(4-methylpiperazin-1-yl)-4-oxobutanamido]benzoate
null
null
null
InChI=1S/C26H41NO3/c1-4-21-24(20-17-18-20)27-23(5-2)22(25(21)30-26(28)29-3)16-10-8-6-7-9-13-19-14-11-12-15-19/h19-20H,4-18H2,1-3H3
AAZJJKFPNSTNGV-UHFFFAOYSA-N
CCC1=NC(C2CC2)=C(CC)C(OC(=O)OC)=C1CCCCCCCC1CCCC1
C26H41NO3
null
null
3-(7-cyclopentylheptyl)-6-cyclopropyl-2,5-diethylpyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C27H29ClN4O3/c1-6-9-25-26(18(7-2)15-34-25)19-12-13-24(22(28)14-19)35-16-21-20(17(3)4)10-8-11-23(21)32-27(33)31(5)29-30-32/h8,10-15H,3,6-7,9,16H2,1-2,4-5H3
AAZJKUFIJSKOKU-UHFFFAOYSA-N
CCCC1=C(C(CC)=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1
C27H29ClN4O3
null
null
1-(2-{[2-chloro-4-(4-ethyl-2-propylfuran-3-yl)phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H12BrNO3S2/c10-5-7(12)6-15-8-1-3-9(4-2-8)16(11,13)14/h1-4,7,12H,5-6H2,(H2,11,13,14)
AAZKSHSRRMSEIC-UHFFFAOYSA-N
N[S](=O)(=O)C1=CC=C(SCC(O)CBr)C=C1
C9H12BrNO3S2
null
null
4-[(3-bromo-2-hydroxypropyl)sulfanyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C24H20F4N6/c1-2-16-8-6-7-9-17(16)14-34-21-19(31-32-34)20(33-13-12-23(25,26)15-33)29-22(30-21)24(27,28)18-10-4-3-5-11-18/h2-11H,1,12-15H2
AAZMQRIYWPPFCQ-UHFFFAOYSA-N
C=CC1=CC=CC=C1CN2C3=C(C(=NC(=N3)C(C4=CC=CC=C4)(F)F)N5CCC(C5)(F)F)N=N2
C24H20F4N6
C=CC1=CC=CC=C1CN2C3=C(C(=NC(=N3)C(C4=CC=CC=C4)(F)F)N5CCC(C5)(F)F)N=N2
5-[difluoro(phenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-ethenylphenyl)methyl]triazolo[4,5-d]pyrimidine
1-{5-[difluoro(phenyl)methyl]-3-[(2-ethenylphenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-3,3-difluoropyrrolidine
null
null
null
InChI=1S/C16H22ClNO3S/c1-13-4-6-15(7-5-13)22(20,21)18-11-8-14(9-12-18)16(19)3-2-10-17/h4-7,14H,2-3,8-12H2,1H3
AAZPHBHQRNLRNR-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)CCCCl
C16H22ClNO3S
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)CCCCl
4-chloro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butan-1-one
4-chloro-1-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]butan-1-one
null
null
null
InChI=1S/C42H27F10N3O7/c1-53(54(2)42(58)60-17-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26)15-20-13-19-11-12-21(59-18-29(57)62-41-38(51)34(47)31(44)35(48)39(41)52)14-27(19)55(20)16-28(56)61-40-36(49)32(45)30(43)33(46)37(40)50/h3-14,26H,15-18H2,1-2H3
AAZPTSQPBLBFTO-UHFFFAOYSA-N
CN(CC1=CC2=C(N1CC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)C=C(C=C2)OCC(=O)OC4=C(C(=C(C(=C4F)F)F)F)F)N(C)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
C42H27F10N3O7
CN(CC1=CC2=C(N1CC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)C=C(C=C2)OCC(=O)OC4=C(C(=C(C(=C4F)F)F)F)F)N(C)C(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
(2,3,4,5,6-pentafluorophenyl) 2-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-6-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]indol-1-yl]acetate
2,3,4,5,6-pentafluorophenyl 2-[(2-{[({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)(methyl)amino]methyl}-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-1H-indol-6-yl)oxy]acetate
null
null
null
InChI=1S/C28H34ClN5OS/c29-24-7-3-5-21(16-24)15-22-6-4-12-33(17-22)18-23-10-14-36-19-26(23)32-28(35)31-25-8-1-2-9-27(25)34-13-11-30-20-34/h1-3,5,7-9,11,13,16,20,22-23,26H,4,6,10,12,14-15,17-19H2,(H2,31,32,35)
AAZZXZUNHRTRPJ-UHFFFAOYSA-N
ClC1=CC=CC(CC2CCCN(CC3CCSCC3NC(=O)NC3=C(C=CC=C3)N3C=CN=C3)C2)=C1
C28H34ClN5OS
null
null
3-[4-({3-[(3-chlorophenyl)methyl]piperidin-1-yl}methyl)thian-3-yl]-1-[2-(1H-imidazol-1-yl)phenyl]urea
null
null
null
InChI=1S/C32H28F2N4O3/c1-20-29(30(39)36-26-11-6-10-25(18-26)32(2,33)34)31(40)38(37-20)27-16-21(14-22-8-4-5-12-28(22)41-3)15-24(17-27)23-9-7-13-35-19-23/h4-13,15-19,29H,14H2,1-3H3,(H,36,39)
AAZZYRQIHIXGSQ-UHFFFAOYSA-N
CC1=NN(C(=O)C1C(=O)NC2=CC=CC(=C2)C(C)(F)F)C3=CC(=CC(=C3)C4=CN=CC=C4)CC5=CC=CC=C5OC
C32H28F2N4O3
CC1=NN(C(=O)C1C(=O)NC2=CC=CC(=C2)C(C)(F)F)C3=CC(=CC(=C3)C4=CN=CC=C4)CC5=CC=CC=C5OC
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(2-methoxyphenyl)methyl]-5-pyridin-3-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
N-[3-(1,1-difluoroethyl)phenyl]-1-{3-[(2-methoxyphenyl)methyl]-5-(pyridin-3-yl)phenyl}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H14F3IN6O4S2/c1-28-18(30)29(27-26-28)15-5-3-4-13(23)11(15)8-33-17-25-14(9-34-17)10-6-12(19(20,21)22)16(24-7-10)35(2,31)32/h3-7,9H,8H2,1-2H3
ABABVPKQJNIWFH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=CN=C(C(=C2)C(F)(F)F)[S](C)(=O)=O)C(I)=CC=C1
C19H14F3IN6O4S2
null
null
1-{3-iodo-2-[({4-[6-methanesulfonyl-5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/2C19H42P2.C4H6.2Rh/c2*1-16(2,3)20(17(4,5)6)14-13-15-21(18(7,8)9)19(10,11)12;1-3-4-2;;/h2*13-15H2,1-12H3;3-4H,1-2H2;;
ABACNOIQZJTKRC-UHFFFAOYSA-N
CC(C)(C)[P]1(CCC[P](C(C)(C)C)(C(C)(C)C)[Rh]112[CH2]=[CH]11[CH]22=[CH2][Rh]121[P](CCC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C
C42H90P4Rh2
null
null
null
null
null
null
InChI=1S/C23H22FN3O3/c1-15-22(24)9-17(13-27-15)21(12-26)20(19-7-3-2-5-16(19)11-25)10-23(28)30-14-18-6-4-8-29-18/h2-3,5,7,9,13,18,20-21H,4,6,8,10,14H2,1H3/t18?,20-,21+/m0/s1
ABANGKIEMGNRCI-QYAPWVIVSA-N
CC1=NC=C(C=C1F)[C@@H](C#N)[C@@H](CC(=O)OCC1CCCO1)C1=C(C=CC=C1)C#N
C23H22FN3O3
null
null
(oxolan-2-yl)methyl (3R,4S)-4-cyano-3-(2-cyanophenyl)-4-(5-fluoro-6-methylpyridin-3-yl)butanoate
null
null
null
InChI=1S/C7H11NO3/c1-8-5(7(10)11-2)3-4-6(8)9/h5H,3-4H2,1-2H3
ABAOXDQXQHQRFA-UHFFFAOYSA-N
CN1C(CCC1=O)C(=O)OC
C7H11NO3
CN1C(CCC1=O)C(=O)OC
methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004322","CHEMONTID:0002416","CHEMONTID:0002089","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0003416","CHEMONTID:0000160","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000...
{"ep":1,"us":1}
null
InChI=1S/C10H8F3N3O4S2/c1-14(2)9(21)22-8-6(10(11,12)13)3-5(15(17)18)4-7(8)16(19)20/h3-4H,1-2H3
ABBARDBHMOTDSE-UHFFFAOYSA-N
CN(C)C(=S)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
C10H8F3N3O4S2
CN(C)C(=S)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
[2,4-dinitro-6-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
1-{[2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanyl}-N,N-dimethylmethanethioamide
{"alternativeParents":["CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0004631","CHEMONTID:0003936","CHEMONTID:0003260","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0003609"],"directParent":"...
null
null
InChI=1S/C35H51FN4O4/c1-43-32-15-10-27(22-33(32)44-2)16-19-37-23-31(41)25-39-26-40(30-13-11-29(36)12-14-30)35(34(39)42)17-20-38(21-18-35)24-28-8-6-4-3-5-7-9-28/h10-15,22,28,31,37,41H,3-9,16-21,23-26H2,1-2H3/t31-/m0/s1
ABBBAYMZEUIFIL-HKBQPEDESA-N
COC1=C(C=C(C=C1)CCNC[C@@H](CN2CN(C3(C2=O)CCN(CC3)CC4CCCCCCC4)C5=CC=C(C=C5)F)O)OC
C35H51FN4O4
COC1=C(C=C(C=C1)CCNCC(CN2CN(C3(C2=O)CCN(CC3)CC4CCCCCCC4)C5=CC=C(C=C5)F)O)OC
8-(cyclooctylmethyl)-3-[(2S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
8-(cyclooctylmethyl)-3-[(2S)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0000130","CHEMONTID:0004111","CHEMONTID:0000186","CHEMONTID:0000284","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0000195","CHEMONTID:0001031","CHEMONTID:0001149","CHEMONTID:000166...
null
null
InChI=1S/C36H52O14/c1-34-9-7-18(46-33-31(29(43)27(41)23(14-38)48-33)49-32-30(44)28(42)26(40)22(13-37)47-32)11-17(34)4-5-20-19(34)8-10-35(2)21(12-24-36(20,35)50-24)16-3-6-25(39)45-15-16/h3,6,15,17-24,26-33,37-38,40-44H,4-5,7-14H2,1-2H3/t17-,18+,19+,20-,21-,22-,23-,24-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-/m1/s1
ABBBITJYUNZFNL-ZZINDELUSA-N
[H][C@@]12C[C@H](C3=COC(=O)C=C3)[C@@]3(C)CC[C@@]4([H])[C@@]([H])(CC[C@]5([H])C[C@H](CC[C@]45C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]13O2
C36H52O14
null
null
5-[(1R,2S,4R,6S,7R,10S,11S,14S,16R)-14-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-6-yl]-2H-pyran-2-one
null
null
null
InChI=1S/C15H12N2O2/c1-19-15(18)13-11-5-3-2-4-9(11)10-6-7-17-8-12(10)14(13)16/h2-8H,16H2,1H3
ABBFABSUPVCBOX-UHFFFAOYSA-N
COC(=O)C1=C(C2=C(C=CN=C2)C3=CC=CC=C31)N
C15H12N2O2
COC(=O)C1=C(C2=C(C=CN=C2)C3=CC=CC=C31)N
methyl 5-aminobenzo[f]isoquinoline-6-carboxylate
methyl 5-aminobenzo[f]isoquinoline-6-carboxylate
{"alternativeParents":["CHEMONTID:0002566","CHEMONTID:0000089","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001871","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C22H16Br2F6N6O2S/c1-34-19(24)17(22(28,29)30)18(31-34)10-7-15(38-3)16(8-13(10)23)39-9-11-12(21(25,26)27)5-4-6-14(11)36-20(37)35(2)32-33-36/h4-8H,9H2,1-3H3
ABBGBTFOHWSYGA-UHFFFAOYSA-N
COC1=C(SCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C(Br)C(=C1)C1=NN(C)C(Br)=C1C(F)(F)F
C22H16Br2F6N6O2S
null
null
1-{2-[({5-bromo-4-[5-bromo-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methoxyphenyl}sulfanyl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H14F9N3O2S2/c1-3-33(31,27-2)12-7-5-4-6-11(12)29-13(30)8-10(9-28-29)32-17(25,26)15(20,21)14(18,19)16(22,23)24/h4-9H,3H2,1-2H3
ABBITGXSANFHND-UHFFFAOYSA-N
CC[S](=O)(=NC)C1=C(C=CC=C1)N1N=CC(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C17H14F9N3O2S2
null
null
2-{2-[ethyl(methylimino)oxo-λ⁶-sulfanyl]phenyl}-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C24H27ClN2O4/c1-5-10-19-22(31-24(29)30-8-4)21(23(28)27(7-3)26-19)20-17-12-9-11-15(6-2)16(17)13-14-18(20)25/h9,11-14H,5-8,10H2,1-4H3
ABBNMDNOFNLYKT-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(=C1OC(=O)OCC)C1=C(Cl)C=CC2=C1C=CC=C2CC
C24H27ClN2O4
null
null
5-(2-chloro-5-ethylnaphthalen-1-yl)-1-ethyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C20H16Cl2F3NO2/c1-12-2-4-13(5-3-12)16(11-26)15(8-9-28-19(27)20(23,24)25)14-6-7-17(21)18(22)10-14/h2-7,10,15-16H,8-9H2,1H3/t15-,16+/m1/s1
ABBNYTJYUCVKBS-REIYMHPCSA-N
CC1=CC=C(C=C1)[C@H](C#N)[C@H](CCOC(=O)C(F)(F)F)C1=CC(Cl)=C(Cl)C=C1
C20H16Cl2F3NO2
null
null
(3S,4R)-4-cyano-3-(3,4-dichlorophenyl)-4-(4-methylphenyl)butyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C27H21NO5/c1-3-4-5-9-13-23-26-17-10-14-24(29)27(26,33-26)21-18-20(31-2)15-16-22(21)28(23)25(30)32-19-11-7-6-8-12-19/h1,4-8,11-12,15-16,18,23H,10,14,17H2,2H3/b5-4-/t23-,26-,27-/m0/s1
ABBOFGCYHRZHRQ-ISAMBRJGSA-N
COC1=CC=C2N([C@@H](C#C\C=C/C#C)[C@@]34CCCC(=O)[C@@]3(O4)C2=C1)C(=O)OC1=CC=CC=C1
C27H21NO5
null
null
phenyl (1R,9S,10S)-9-[(3Z)-hex-3-en-1,5-diyn-1-yl]-4-methoxy-14-oxo-15-oxa-8-azatetracyclo[8.4.1.0¹,¹⁰.0²,⁷]pentadeca-2,4,6-triene-8-carboxylate
null
null
null
InChI=1S/C19H17ClF3N7O2S/c1-10-4-3-5-14(30-18(31)29(2)27-28-30)12(10)9-32-17(19(21,22)23)26-25-15(11-6-7-11)16-13(20)8-24-33-16/h3-5,8,11H,6-7,9H2,1-2H3
ABBRRLVBIPIIMS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(=NN=C(C2CC2)C2=C(Cl)C=NS2)C(F)(F)F)C(C)=CC=C1
C19H17ClF3N7O2S
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[(4-chloro-1,2-thiazol-5-yl)(cyclopropyl)methylidene]-2,2,2-trifluoroethanehydrazonate
null
null
null
InChI=1S/C14H22O6/c1-6-8-17-13(15)10(3)19-12(5)20-11(4)14(16)18-9-7-2/h6-7,10-12H,1-2,8-9H2,3-5H3
ABBUMVYKBPWITF-UHFFFAOYSA-N
CC(OC(C)C(=O)OCC=C)OC(C)C(=O)OCC=C
C14H22O6
CC(C(=O)OCC=C)OC(C)OC(C)C(=O)OCC=C
prop-2-enyl 2-[1-(1-oxo-1-prop-2-enoxypropan-2-yl)oxyethoxy]propanoate
prop-2-en-1-yl 2-(1-{[1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}ethoxy)propanoate
null
null
null
InChI=1S/C16H16F3N3O/c1-5-14-15(10-6-12(18)13(19)7-11(10)17)16(22(3)21-14)20-9(2)8-23-4/h1,6-7,9,20H,8H2,2-4H3
ABBUXLYGXOQKIP-UHFFFAOYSA-N
COCC(C)NC1=C(C(=NN1C)C#C)C1=C(F)C=C(F)C(F)=C1
C16H16F3N3O
null
null
3-ethynyl-N-(1-methoxypropan-2-yl)-1-methyl-4-(2,4,5-trifluorophenyl)-1H-pyrazol-5-amine
null
null
null