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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C23H23NO3/c1-6-15-10-13(2)9-14(3)19(15)20-18(25)11-17(21(20)26)23(4,5)22-16(12-24)7-8-27-22/h6-10,17,20H,1,11H2,2-5H3
BUQWUDVCQPBZEO-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2C(=O)CC(C2=O)C(C)(C)C2=C(C=CO2)C#N)C(C)=C1
C23H23NO3
null
null
2-{2-[3-(2-ethenyl-4,6-dimethylphenyl)-2,4-dioxocyclopentyl]propan-2-yl}furan-3-carbonitrile
null
null
null
InChI=1S/C27H33FN4O4/c1-19(33)32-11-10-31(27(34)29-22-6-7-25-26(15-22)36-13-12-35-25)18-23(32)17-30-9-8-20(16-30)14-21-4-2-3-5-24(21)28/h2-7,15,20,23H,8-14,16-18H2,1H3,(H,29,34)
BURFPDOVZIQBTE-UHFFFAOYSA-N
CC(=O)N1CCN(CC1CN1CCC(CC2=C(F)C=CC=C2)C1)C(=O)NC1=CC=C2OCCOC2=C1
C27H33FN4O4
null
null
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-({3-[(2-fluorophenyl)methyl]pyrrolidin-1-yl}methyl)piperazine-1-carboxamide
null
null
null
InChI=1S/C17H9Cl2FN4O2S/c18-12-6-9(20)3-4-13(12)24-15(25)11-2-1-5-23(14(11)22-17(24)26)8-10-7-21-16(19)27-10/h1-7H,8H2
BURFYNFVSMPOBZ-UHFFFAOYSA-N
C1=CN(C2=NC(=O)N(C(=O)C2=C1)C3=C(C=C(C=C3)F)Cl)CC4=CN=C(S4)Cl
C17H9Cl2FN4O2S
C1=CN(C2=NC(=O)N(C(=O)C2=C1)C3=C(C=C(C=C3)F)Cl)CC4=CN=C(S4)Cl
3-(2-chloro-4-fluorophenyl)-8-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
8-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-chloro-4-fluorophenyl)-2H,3H,4H,8H-pyrido[2,3-d]pyrimidine-2,4-dione
null
null
null
InChI=1S/C23H25N3OS/c1-23(2)8-6-18-17(12-23)21(15-7-9-28-13-15)26-22(25-18)20-11-16(27-3)10-19(24-20)14-4-5-14/h7,9-11,13-14H,4-6,8,12H2,1-3H3
BURHGTWYGKJKBR-UHFFFAOYSA-N
COC1=CC(=NC(=C1)C1=NC(C2=CSC=C2)=C2CC(C)(C)CCC2=N1)C1CC1
C23H25N3OS
null
null
2-(6-cyclopropyl-4-methoxypyridin-2-yl)-6,6-dimethyl-4-(thiophen-3-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C37H47FN2O7/c1-7-10-27(11-8-2)40(21-25-12-9-13-31(45-4)36(25)47-6)33(41)23-39-22-30(29-19-18-28(44-3)20-32(29)46-5)34(37(42)43)35(39)24-14-16-26(38)17-15-24/h9,12-20,27,30,34-35H,7-8,10-11,21-23H2,1-6H3,(H,42,43)/t30-,34-,35+/m1/s1
BURIHUWWOAZSDR-WDJITTCOSA-N
CCCC(CCC)N(CC1=C(OC)C(OC)=CC=C1)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=C(OC)C=C(OC)C=C1
C37H47FN2O7
null
null
(2R,3R,4S)-4-(2,4-dimethoxyphenyl)-1-({[(2,3-dimethoxyphenyl)methyl](heptan-4-yl)carbamoyl}methyl)-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C17H13ClF3NO2S/c1-24-14-15(23)22-13-3-2-11(18)8-12(13)16(14,17(19,20)21)6-4-10-5-7-25-9-10/h2-9,14H,1H3,(H,22,23)/b6-4+
BURKMMUUOROLRP-GQCTYLIASA-N
COC1C(=O)NC2=CC=C(Cl)C=C2C1(\C=C\C1=CSC=C1)C(F)(F)F
C17H13ClF3NO2S
COC1C(=O)NC2=CC=C(Cl)C=C2C1(C=CC1=CSC=C1)C(F)(F)F
null
6-chloro-3-methoxy-4-[(E)-2-(thiophen-3-yl)ethenyl]-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C26H26F3NO4/c1-3-4-8-22(34-23-14-9-17(16-25(31)32)15-24(23)33-2)21-7-5-6-20(30-21)18-10-12-19(13-11-18)26(27,28)29/h5-7,9-15,22H,3-4,8,16H2,1-2H3,(H,31,32)/t22-/m0/s1
BURNKDPLDBHFMJ-QFIPXVFZSA-N
CCCC[C@@H](C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=C(C=C(C=C3)CC(=O)O)OC
C26H26F3NO4
CCCCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=C(C=C(C=C3)CC(=O)O)OC
2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
2-(3-methoxy-4-{[(1S)-1-{6-[4-(trifluoromethyl)phenyl]pyridin-2-yl}pentyl]oxy}phenyl)acetic acid
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"jp":1,"wo":1,"ca":1,"us":1}
null
InChI=1S/C18H18FN3O6/c1-4-13(23)15(22(26)27)16(24)12-8-20-17(21(9-28-3)18(12)25)11-7-5-6-10(2)14(11)19/h5-8,23H,4,9H2,1-3H3
BUROAVHBAXXPPY-UHFFFAOYSA-N
CCC(O)=C(C(=O)C1=CN=C(N(COC)C1=O)C1=C(F)C(C)=CC=C1)[N](=O)=O
C18H18FN3O6
null
null
2-(2-fluoro-3-methylphenyl)-5-(3-hydroxy-2-nitropent-2-enoyl)-3-(methoxymethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C8H7ClNOS.C6H15P.Au/c1-11-8(12)10-7-4-2-6(9)3-5-7;1-4-7(5-2)6-3;/h2-5H,1H3;4-6H2,1-3H3;/q-1;;+1
BUROFQUUJPLVFA-UHFFFAOYSA-N
CC[P](CC)(CC)[Au+][S-]\C(OC)=N/C1=CC=C(Cl)C=C1
C14H22AuClNOPS
null
null
null
null
null
null
InChI=1S/C20H19N5O/c21-12-20(5-6-20)19(26)25-9-1-2-13(11-25)14-3-7-22-16-10-24-18-15(17(14)16)4-8-23-18/h3-4,7-8,10,13H,1-2,5-6,9,11H2,(H,23,24)
BURTWTVQYHMIMR-UHFFFAOYSA-N
O=C(N1CCCC(C1)C1=CC=NC2=CNC3=NC=CC3=C12)C1(CC1)C#N
C20H19N5O
C1CC(CN(C1)C(=O)C2(CC2)C#N)C3=C4C5=C(NC=C5)N=CC4=NC=C3
1-[3-(3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
1-(3-{4H-pyrrolo[3,2-f]1,7-naphthyridin-9-yl}piperidine-1-carbonyl)cyclopropane-1-carbonitrile
null
{"ca":1,"jp":1,"us":2}
null
InChI=1S/C14H16ClF3O2/c1-4-20-13(19)12(9(3)14(16,17)18)10-5-6-11(15)8(2)7-10/h5-7,9,12H,4H2,1-3H3
BURVFUAHMDRMBE-UHFFFAOYSA-N
CCOC(=O)C(C(C)C(F)(F)F)C1=CC(C)=C(Cl)C=C1
C14H16ClF3O2
CCOC(=O)C(C1=CC(=C(C=C1)Cl)C)C(C)C(F)(F)F
ethyl 2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
ethyl 2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
null
{"sg":1,"ca":2,"us":4}
null
InChI=1S/C50H29N5S2/c1-3-13-30(14-4-1)32-25-33(31-15-5-2-6-16-31)27-34(26-32)47-52-48(41-24-23-38-36-18-8-12-22-45(36)57-49(38)51-41)54-50(53-47)55-42-20-10-7-17-35(42)39-29-46-40(28-43(39)55)37-19-9-11-21-44(37)56-46/h1-29H
BURYCBBWDBEAHD-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=CC=CC=C12)C1=NC(=NC(=N1)C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C(SC3=CC=CC=C23)=N1
C50H29N5S2
null
null
20-(4-{5-phenyl-[1,1'-biphenyl]-3-yl}-6-{8-thia-6-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-1,3,5-triazin-2-yl)-10-thia-20-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
null
null
null
InChI=1S/C96H147N23O30/c1-8-52(6)78(93(146)116-70(47-77(131)132)90(143)106-60(26-19-41-103-96(101)102)83(136)114-67(43-51(4)5)88(141)110-63(33-37-75(127)128)85(138)107-61(31-35-72(100)123)86(139)117-71(49-120)92(145)111-65(95(148)149)25-16-18-40-98)118-87(140)64(34-38-76(129)130)109-84(137)62(32-36-74(125)126)108-82(13...
BUSFKKYSGLQORD-ZGPVIEASSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)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(N)=O)C(=O...
C96H147N23O30
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]acetamido}hexanamido]-4-carboxybutanamido]-4-ca...
null
null
null
InChI=1S/C24H34ClFO2/c1-24-14-20(26)23-18-8-7-17(27)13-16(18)12-15(6-4-2-3-5-11-25)22(23)19(24)9-10-21(24)28/h13,15,18-20,22-23H,2-12,14H2,1H3/t15-,18+,19+,20+,22+,23+,24+/m1/s1
BUSHAYROOKNMRB-VPMFRUIVSA-N
[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](F)[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](CCCCCCCl)[C@@]21[H]
C24H34ClFO2
[H]C12CCC(=O)C1(C)CC(F)C1([H])C3([H])CCC(=O)C=C3CC(CCCCCCCl)C21[H]
(7R,8S,9S,10R,11S,13S,14S)-7-(6-chlorohexyl)-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
(3aS,3bS,4R,9aR,9bS,10S,11aS)-4-(6-chlorohexyl)-10-fluoro-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
{"alternativeParents":["CHEMONTID:0002645","CHEMONTID:0002974","CHEMONTID:0003558","CHEMONTID:0002978","CHEMONTID:0004325","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001026"],"directParent":"CHEMONTID:0003570","intermediateNodes":[],"kingdom":"CHEMONT...
{"de":1,"us":5}
null
InChI=1S/C60H39N3S/c1-2-20-44(21-3-1)61(46-30-33-52-51-24-10-11-25-57(51)63(58(52)37-46)56-27-13-19-42-16-7-9-23-50(42)56)47-31-34-53-54-35-32-48(39-60(54)64-59(53)38-47)62(45-29-28-40-14-4-5-17-43(40)36-45)55-26-12-18-41-15-6-8-22-49(41)55/h1-39H
BUSHDFNISPPWHE-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC=C(C=C12)N(C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC2=C1C=CC=C2)N(C1=CC=CC=C1)C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=CC2=C1C=CC=C2
C60H39N3S
null
null
N5-(naphthalen-1-yl)-N11-[9-(naphthalen-1-yl)-9H-carbazol-2-yl]-N5-(naphthalen-2-yl)-N11-phenyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
null
null
null
InChI=1S/C34H29F3N6O5/c1-4-23-18-25(32(24-11-7-9-22(17-24)19-38)39-47-20-26-10-5-6-13-29(26)45-3)15-16-30(23)46-21-27-28(43-33(44)42(2)40-41-43)12-8-14-31(27)48-34(35,36)37/h5-18H,4,20-21H2,1-3H3
BUSHXZXBGSLFTP-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C=CC(=C1)C(=NOCC1=C(OC)C=CC=C1)C1=CC(=CC=C1)C#N
C34H29F3N6O5
null
null
3-[(3-ethyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}phenyl)({[(2-methoxyphenyl)methoxy]imino})methyl]benzonitrile
null
null
null
InChI=1S/C21H15N3O2S/c1-2-26-21(25)19-18(17(12-23)20(24)27-19)14-9-7-13(8-10-14)16-6-4-3-5-15(16)11-22/h3-10H,2,24H2,1H3
BUSJJQFSNHGQIF-UHFFFAOYSA-N
CCOC(=O)C1=C(C(C#N)=C(N)S1)C1=CC=C(C=C1)C1=C(C=CC=C1)C#N
C21H15N3O2S
CCOC(=O)C1=C(C(C#N)=C(N)S1)C1=CC=C(C=C1)C1=C(C=CC=C1)C#N
ethyl 5-amino-4-cyano-3-[4-(2-cyanophenyl)phenyl]thiophene-2-carboxylate
ethyl 5-amino-4-cyano-3-{2'-cyano-[1,1'-biphenyl]-4-yl}thiophene-2-carboxylate
null
{"ep":2,"us":2}
null
InChI=1S/C22H28F2N2O2Si/c1-7-12-26(2)20(15-8-10-17(28-3)11-9-15)22(27)25-16-13-18(23)21(19(24)14-16)29(4,5)6/h7-11,13-14,20H,1,12H2,2-6H3,(H,25,27)
BUSKUQKEENNXMC-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(N(C)CC=C)C(=O)NC1=CC(F)=C(C(F)=C1)[Si](C)(C)C
C22H28F2N2O2Si
null
null
N-[3,5-difluoro-4-(trimethylsilyl)phenyl]-2-(4-methoxyphenyl)-2-[methyl(prop-2-en-1-yl)amino]acetamide
null
null
null
InChI=1S/C19H20ClNO2S/c1-13(2)21-12-17(24-16-10-8-15(20)9-11-16)18(23-19(21)22)14-6-4-3-5-7-14/h3-11,13,17-18H,12H2,1-2H3/t17-,18-/m0/s1
BUSOFCSFWXPLAH-YTXKPMTASA-N
CC(C)N1C[C@H](SC2=CC=C(Cl)C=C2)[C@@H](OC1=O)C1=CC=CC=C1
C19H20ClNO2S
null
null
(5S,6S)-5-[(4-chlorophenyl)sulfanyl]-6-phenyl-3-(propan-2-yl)-1,3-oxazinan-2-one
null
null
null
InChI=1S/C24H33ClN2O6/c1-16-14-17(2)20(18(25)15-16)21-22(28)24(7-9-26(30-3)10-8-24)27(23(21)29)33-13-12-32-19-6-4-5-11-31-19/h14-15,19,28H,4-13H2,1-3H3
BUSOIZZLPWXSNB-UHFFFAOYSA-N
CON1CCC2(CC1)N(OCCOC1CCCCO1)C(=O)C(=C2O)C1=C(C)C=C(C)C=C1Cl
C24H33ClN2O6
null
null
3-(2-chloro-4,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-[2-(oxan-2-yloxy)ethoxy]-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C20H18F4N2O6S/c1-26-16(11-6-5-7-12(10-11)31-20(23,24)19(21)22)15(18(28)32-26)17(27)25-13-8-3-4-9-14(13)33(2,29)30/h3-10,15-16,19H,1-2H3,(H,25,27)
BUSQHBLSLPSANS-UHFFFAOYSA-N
CN1OC(=O)C(C1C1=CC(OC(F)(F)C(F)F)=CC=C1)C(=O)NC1=C(C=CC=C1)[S](C)(=O)=O
C20H18F4N2O6S
CN1OC(=O)C(C1C1=CC(OC(F)(F)C(F)F)=CC=C1)C(=O)NC1=C(C=CC=C1)S(C)(=O)=O
null
N-(2-methanesulfonylphenyl)-2-methyl-5-oxo-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C21H20F3N5O3S/c1-3-33(31,32)17-6-7-18(28(2)15-4-5-15)27-20(17)29-12-26-16(9-19(29)30)13-8-14(11-25-10-13)21(22,23)24/h6-12,15H,3-5H2,1-2H3
BUSQXWVDVAMWBQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N(C)C1CC1)N1C=NC(=CC1=O)C1=CN=CC(=C1)C(F)(F)F
C21H20F3N5O3S
null
null
3-{6-[cyclopropyl(methyl)amino]-3-(ethanesulfonyl)pyridin-2-yl}-6-[5-(trifluoromethyl)pyridin-3-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C29H33N3O7/c1-18-27(28(34)30-2)20-12-11-19(14-23(20)38-18)39-29-21-15-25(24(35-3)16-22(21)31-17-32-29)37-13-9-7-5-6-8-10-26(33)36-4/h11-12,14-17H,5-10,13H2,1-4H3,(H,30,34)
BUSSYFQZAIXJSE-UHFFFAOYSA-N
CNC(=O)C1=C(C)OC2=CC(OC3=NC=NC4=C3C=C(OCCCCCCCC(=O)OC)C(OC)=C4)=CC=C12
C29H33N3O7
null
null
methyl 8-[(7-methoxy-4-{[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy}quinazolin-6-yl)oxy]octanoate
null
null
null
InChI=1S/C19H17ClN6O3S/c1-2-30(28,29)19-17(24-16-7-13(20)9-22-25(16)19)26-18(27)14-6-12(11-4-3-5-11)8-21-15(14)10-23-26/h6-11H,2-5H2,1H3
BUSXPLVUGVESDZ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)C=NN12)N1N=CC2=NC=C(C=C2C1=O)C1CCC1
C19H17ClN6O3S
null
null
6-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-3-cyclobutyl-5H,6H-pyrido[2,3-d]pyridazin-5-one
null
null
null
InChI=1S/C12H8N4O6S/c17-14(18)8-5-6-12(11(7-8)16(21)22)23-13-9-3-1-2-4-10(9)15(19)20/h1-7,13H
BUSXUQJFGDDGDF-UHFFFAOYSA-N
O=[N](=O)C1=CC(=C(SNC2=C(C=CC=C2)[N](=O)=O)C=C1)[N](=O)=O
C12H8N4O6S
null
null
N-[(2,4-dinitrophenyl)sulfanyl]-2-nitroaniline
null
null
null
InChI=1S/C23H18Cl2F2N6O2/c1-14(15-5-8-28-9-6-15)30-21-12-16(11-20(24)33(21)34)19-7-10-29-22(32-19)31-17-3-2-4-18(13-17)35-23(25,26)27/h2-14,30H,1H3,(H,29,31,32)
BUSXYUCRDLPTCG-UHFFFAOYSA-N
CC(NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(OC(F)(F)Cl)=CC=C2)=NC=C1)C1=CC=NC=C1
C23H18Cl2F2N6O2
null
null
2-chloro-4-(2-{[3-(chlorodifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-6-{[1-(pyridin-4-yl)ethyl]amino}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C22H16F2O3/c1-3-12-8-13(14-9-15(23)11-16(24)10-14)4-5-17(12)19-20(25)18-6-7-22(2,27-18)21(19)26/h3-11,18,25H,1H2,2H3
BUTBSXGVUGCKCF-UHFFFAOYSA-N
CC12OC(C=C1)C(O)=C(C2=O)C1=C(C=C)C=C(C=C1)C1=CC(F)=CC(F)=C1
C22H16F2O3
null
null
3-{3-ethenyl-3',5'-difluoro-[1,1'-biphenyl]-4-yl}-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
null
null
null
InChI=1S/C19H14F6N2O2.C8H8ClN3O2/c20-12-4-5-13(16(22)15(12)21)27-18(29)14-11(6-7-26-17(14)28)9-2-1-3-10(8-9)19(23,24)25;9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h1-5,8,11,14H,6-7H2,(H,26,28)(H,27,29);3H,1-2H2,(H,13,14)(H2,10,11,12)
BUTCLRKXONWZCE-UHFFFAOYSA-N
NC1=C(Cl)C(=NC(=N1)C1CC1)C(O)=O.FC1=C(F)C(F)=C(NC(=O)C2C(CCNC2=O)C2=CC(=CC=C2)C(F)(F)F)C=C1
C27H22ClF6N5O4
null
null
2-oxo-4-[3-(trifluoromethyl)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide; 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid
null
null
null
InChI=1S/C35H51N7O6/c1-34(2,3)47-32(43)39-29(36)25-11-15-27(16-12-25)45-23-9-7-19-41-21-22-42(31(41)38)20-8-10-24-46-28-17-13-26(14-18-28)30(37)40-33(44)48-35(4,5)6/h11-18,38H,7-10,19-24H2,1-6H3,(H2,36,39,43)(H2,37,40,44)
BUTDFCIYHIOYEE-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC(=N)C1=CC=C(C=C1)OCCCCN2CCN(C2=N)CCCCOC3=CC=C(C=C3)C(=N)NC(=O)OC(C)(C)C
C35H51N7O6
CC(C)(C)OC(=O)NC(=N)C1=CC=C(C=C1)OCCCCN2CCN(C2=N)CCCCOC3=CC=C(C=C3)C(=N)NC(=O)OC(C)(C)C
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]imidazolidin-1-yl]butoxy]benzenecarboximidoyl]carbamate
tert-butyl N-{4-[4-(3-{4-[4-({[(tert-butoxy)carbonyl]amino}methanimidoyl)phenoxy]butyl}-2-iminoimidazolidin-1-yl)butoxy]benzenecarboximidoyl}carbamate
null
null
null
InChI=1S/C55H89N13O14S/c1-28(2)24-34(56)52(79)68-23-11-14-41(68)53(80)67-22-10-13-40(67)49(76)62-37(25-29(3)4)46(73)60-35(19-20-42(70)71)45(72)65-43(30(5)6)50(77)63-38(26-32-15-17-33(69)18-16-32)47(74)66-44(31(7)8)51(78)64-39(27-83)48(75)61-36(54(81)82)12-9-21-59-55(57)58/h15-18,28-31,34-41,43-44,69,83H,9-14,19-27,56H2...
BUTFRGQMDSDENB-BGODHBEHSA-N
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C55H89N13O14S
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methy...
null
null
null
InChI=1S/C9H19NO2/c1-11-9(12-2)10-8-6-4-3-5-7-8/h8-10H,3-7H2,1-2H3
BUTHMGLXYIGASD-UHFFFAOYSA-N
COC(NC1CCCCC1)OC
C9H19NO2
COC(NC1CCCCC1)OC
N-(dimethoxymethyl)cyclohexanamine
N-(dimethoxymethyl)cyclohexanamine
{"alternativeparents":["CHEMONTID:0002451","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0001236","directparent":"CHEMONTID:0001667","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0001667","substituents":["Amide acetal",...
{"us":2}
null
InChI=1S/C23H29Cl2N5O2/c1-14(2)26-11-18(17-5-4-16(24)10-19(17)25)23(31)30-8-6-29(7-9-30)22-21-15(3)32-12-20(21)27-13-28-22/h4-5,10,13-15,18,26H,6-9,11-12H2,1-3H3/t15-,18?/m0/s1
BUTJIKNYLWDXFV-BUSXIPJBSA-N
CC(C)NCC(C(=O)N1CCN(CC1)C1=C2[C@H](C)OCC2=NC=N1)C1=C(Cl)C=C(Cl)C=C1
C23H29Cl2N5O2
CC(C)NCC(C(=O)N1CCN(CC1)C1=C2C(C)OCC2=NC=N1)C1=C(Cl)C=C(Cl)C=C1
2-(2,4-dichlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
2-(2,4-dichlorophenyl)-1-{4-[(5S)-5-methyl-5H,7H-furo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-3-[(propan-2-yl)amino]propan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001878","CHEMONTID:0002363","CHEMONTID:0003901","CHEMONTID:0002564","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:000...
{"jp":2,"ep":1,"ca":1,"us":4}
null
InChI=1S/C30H37FN6O3/c1-21(38)17-36-15-13-26(28(19-36)35-30(33-20-32)34-24-9-11-25(40-2)12-10-24)29(39)37-14-5-6-22(18-37)16-23-7-3-4-8-27(23)31/h3-4,7-12,22,26,28H,5-6,13-19H2,1-2H3,(H2,33,34,35)
BUTJIXOPKZWZKA-UHFFFAOYSA-N
COC1=CC=C(NC(NC#N)=NC2CN(CC(C)=O)CCC2C(=O)N2CCCC(CC3=C(F)C=CC=C3)C2)C=C1
C30H37FN6O3
null
null
N'-cyano-N''-(4-{3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(2-oxopropyl)piperidin-3-yl)-N-(4-methoxyphenyl)guanidine
null
null
null
InChI=1S/C29H23BrClN3O4/c1-17(26(35)19-3-8-21(30)9-4-19)34-24-12-7-20(18-5-10-22(31)11-6-18)15-23(24)29(37,27(38-2)28(34)36)25-16-32-13-14-33-25/h3-17,27,37H,1-2H3
BUTKQUMHTLMVDQ-UHFFFAOYSA-N
COC1C(=O)N(C(C)C(=O)C2=CC=C(Br)C=C2)C2=CC=C(C=C2C1(O)C1=NC=CN=C1)C1=CC=C(Cl)C=C1
C29H23BrClN3O4
null
null
1-[1-(4-bromophenyl)-1-oxopropan-2-yl]-6-(4-chlorophenyl)-4-hydroxy-3-methoxy-4-(pyrazin-2-yl)-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C11H13N3O4/c15-9-5-1-4-8(14(17)18)10(9)13-11(16)7-3-2-6-12-7/h1,4-5,7,12,15H,2-3,6H2,(H,13,16)/t7-/m0/s1
BUTNHYVHZIHMDJ-ZETCQYMHSA-N
C1C[C@H](NC1)C(=O)NC2=C(C=CC=C2O)[N+](=O)[O-]
C11H13N3O4
C1CC(NC1)C(=O)NC2=C(C=CC=C2O)[N+](=O)[O-]
(2S)-N-(2-hydroxy-6-nitrophenyl)pyrrolidine-2-carboxamide
(2S)-N-(2-hydroxy-6-nitrophenyl)pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C17H18FIN6O/c1-10(21-17(26)14-9-24(3)23-11(14)2)6-13-4-5-15(16(18)22-13)25-8-12(19)7-20-25/h4-5,7-10H,6H2,1-3H3,(H,21,26)
BUTQJQYCAKSIJR-UHFFFAOYSA-N
CC(CC1=NC(F)=C(C=C1)N1C=C(I)C=N1)NC(=O)C1=CN(C)N=C1C
C17H18FIN6O
null
null
N-{1-[6-fluoro-5-(4-iodo-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C24H25N5O/c1-18-3-2-4-21(11-18)16-28-10-9-23(24(28)30)27-14-22-13-26-17-29(22)15-20-7-5-19(12-25)6-8-20/h2-8,11,13,17,23,27H,9-10,14-16H2,1H3/t23-/m1/s1
BUTSVFRDPLVFLZ-HSZRJFAPSA-N
CC1=CC(=CC=C1)CN2CC[C@H](C2=O)NCC3=CN=CN3CC4=CC=C(C=C4)C#N
C24H25N5O
CC1=CC(=CC=C1)CN2CCC(C2=O)NCC3=CN=CN3CC4=CC=C(C=C4)C#N
4-[[5-[[[(3R)-1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
4-{[5-({[(3R)-1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
{"intermediateNodes":["CHEMONTID:0000347"],"alternativeParents":["CHEMONTID:0001530","CHEMONTID:0001091","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0002311","CHEMONTID:0003031","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0000...
{"wo":1,"us":1}
null
InChI=1S/C21H15F5N2O5/c22-12-4-2-1-3-11(12)19(7-8-19)27-17(29)15-16(28-33-18(15)30)10-5-6-13-14(9-10)32-21(25,26)20(23,24)31-13/h1-6,9,15-16,28H,7-8H2,(H,27,29)
BUTWBHMGYPALQW-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1(CC1)NC(=O)C1C(NOC1=O)C1=CC=C2OC(F)(F)C(F)(F)OC2=C1
C21H15F5N2O5
null
null
N-[1-(2-fluorophenyl)cyclopropyl]-5-oxo-3-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C21H23NO5/c1-21(2,3)22-18-16(20(24)26-5)15(19(23)25-4)14-11-10-12-8-6-7-9-13(12)17(14)27-18/h6-11,15,22H,1-5H3
BUTWZVBQKFZMJH-UHFFFAOYSA-N
CC(C)(C)NC1=C(C(C2=C(O1)C3=CC=CC=C3C=C2)C(=O)OC)C(=O)OC
C21H23NO5
CC(C)(C)NC1=C(C(C2=C(O1)C3=CC=CC=C3C=C2)C(=O)OC)C(=O)OC
dimethyl 2-(tert-butylamino)-4H-benzo[h]chromene-3,4-dicarboxylate
3,4-dimethyl 2-(tert-butylamino)-4H-benzo[h]chromene-3,4-dicarboxylate
{"alternativeParents":["CHEMONTID:0003558","CHEMONTID:0001640","CHEMONTID:0003410","CHEMONTID:0000023","CHEMONTID:0000086","CHEMONTID:0000346","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0003626","CHEMONTID:0003416","CHEMONTID:0001168","CHEMONTID:0004140","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000455...
null
null
InChI=1S/C20H17N2O3.C5H5.Fe/c23-18-13-16(21-19(24)12-14-6-4-5-7-14)10-11-17(18)20(25)22-15-8-2-1-3-9-15;1-2-4-5-3-1;/h1-11,13,23H,12H2,(H,21,24)(H,22,25);1-5H;/q2*-1;+2
BUUBPZIZWXWLBM-UHFFFAOYSA-N
[Fe++]123456789[C-]%10(CC(NC%11=CC(O)=C(C(NC%12=CC=CC=C%12)=O)C=C%11)=O)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH]7=[CH]8[CH-]91 |c:14,16,20,25,29,33,37,t:5,8,12,(3.44,7.4,;6.86,12.68,;8.09,13.38,;9.31,12.68,;9.31,11.26,;10.54,10.56,;10.54,9.02,;11.87,8.25,;11.87,6.84,;13.2,9.02,;14.42,8.31,;14.42,6.89,;15.65,6.19,;15....
C25H22FeN2O3
[Fe++]123456789[C-]%10(CC(NC%11=CC(O)=C(C(NC%12=CC=CC=C%12)=O)C=C%11)=O)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH]7=[CH]8[CH-]91
null
6-({[3-hydroxy-4-(phenylcarbamoyl)phenyl]carbamoyl}methyl)-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C18H20N4O2.ClH/c1-12(23)22-16(14-5-3-2-4-6-14)18(24)21-11-13-7-9-15(10-8-13)17(19)20;/h2-10,16H,11H2,1H3,(H3,19,20)(H,21,24)(H,22,23);1H
BUUBUUCTAJWXKY-UHFFFAOYSA-N
CC(=O)NC(C1=CC=CC=C1)C(=O)NCC2=CC=C(C=C2)C(=N)N.Cl
C18H21ClN4O2
CC(=O)NC(C1=CC=CC=C1)C(=O)NCC2=CC=C(C=C2)C(=N)N.Cl
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]-2-phenylacetamide;hydrochloride
N-[(4-carbamimidoylphenyl)methyl]-2-acetamido-2-phenylacetamide hydrochloride
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0003152","CHEMONTID:0001045","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001189","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"]...
{"ca":1,"ep":2,"jp":2,"us":2,"wo":1}
null
InChI=1S/C22H20N6O4/c1-4-27-22(31)18(13(2)26-27)19(29)16-12-25-20(14-6-5-9-23-10-14)28(21(16)30)17-8-7-15(32-3)11-24-17/h5-12,31H,4H2,1-3H3
BUUGAFNKNPJLNO-UHFFFAOYSA-N
CCN1N=C(C)C(C(=O)C2=CN=C(N(C3=CC=C(OC)C=N3)C2=O)C2=CN=CC=C2)=C1O
C22H20N6O4
null
null
5-(1-ethyl-5-hydroxy-3-methyl-1H-pyrazole-4-carbonyl)-3-(5-methoxypyridin-2-yl)-2-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C17H14Br2F2N2O2/c18-17(19)5-9(17)3-8-4-13(24)11-1-2-12(21)15(14(8)11)25-16-22-6-10(20)7-23-16/h1-2,6-9,13,24H,3-5H2
BUUGKXWJRSWBDV-UHFFFAOYSA-N
OC1CC(CC2CC2(Br)Br)C2=C(OC3=NC=C(F)C=N3)C(F)=CC=C12
C17H14Br2F2N2O2
null
null
3-[(2,2-dibromocyclopropyl)methyl]-5-fluoro-4-[(5-fluoropyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C26H19ClN4O2/c1-17-6-4-8-20(19-10-11-21(27)29-15-19)23(17)24-25(32)30-13-3-2-9-22(30)31(26(24)33)16-18-7-5-12-28-14-18/h2-15H,16H2,1H3
BUUOJVRXPLYFSI-UHFFFAOYSA-N
CC1=CC=CC(C2=CN=C(Cl)C=C2)=C1[C-]1C(=O)N2C=CC=CC2=[N+](CC2=CN=CC=C2)C1=O
C26H19ClN4O2
null
null
3-[2-(6-chloropyridin-3-yl)-6-methylphenyl]-2,4-dioxo-1-[(pyridin-3-yl)methyl]-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C16H12BrF3N6O/c1-8(24-15(27)13-14(17)22-3-2-21-13)4-9-5-11(19)12(6-10(9)18)26-7-23-16(20)25-26/h2-3,5-8H,4H2,1H3,(H,24,27)
BUUOYKGTQHWNTK-UHFFFAOYSA-N
CC(CC1=CC(F)=C(C=C1F)N1C=NC(F)=N1)NC(=O)C1=NC=CN=C1Br
C16H12BrF3N6O
null
null
3-bromo-N-{1-[2,5-difluoro-4-(3-fluoro-1H-1,2,4-triazol-1-yl)phenyl]propan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C33H33Cl3O3.C4H8O2/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-2-6-4-3-5-1/h7-18H,4-6,19-21H2,1-3H3;1-4H2
BUUPHHHFXSWARZ-UHFFFAOYSA-N
C1COCCO1.CCC1=C(COC2=CC=C(Cl)C=C2)C(CC)=C(COC2=CC=C(Cl)C=C2)C(CC)=C1COC1=CC=C(Cl)C=C1
C37H41Cl3O5
null
null
1,3,5-tris[(4-chlorophenoxy)methyl]-2,4,6-triethylbenzene; 1,4-dioxane
null
null
null
InChI=1S/C21H16BrClF2N4O5/c1-28-21(30)29(27-26-28)15-5-3-4-13(22)12(15)10-32-16-7-6-11(8-18(16)31-2)17-9-14(23)19(33-17)34-20(24)25/h3-9,20H,10H2,1-2H3
BUUPSQZJDBLFDN-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=CC(=C1)C1=CC(Cl)=C(OC(F)F)O1
C21H16BrClF2N4O5
null
null
1-[3-bromo-2-({4-[4-chloro-5-(difluoromethoxy)furan-2-yl]-2-methoxyphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H23FN2O5/c1-33-25(31)23(29-26(32)34-15-16-5-3-2-4-6-16)14-24(30)28-20-8-10-22-18(13-20)11-17-12-19(27)7-9-21(17)22/h2-10,12-13,23H,11,14-15H2,1H3,(H,28,30)(H,29,32)/t23-/m0/s1
BUUPWPXDSGSJSH-QHCPKHFHSA-N
COC(=O)[C@H](CC(=O)NC1=CC=C2C(CC3=CC(F)=CC=C23)=C1)NC(=O)OCC1=CC=CC=C1
C26H23FN2O5
COC(=O)C(CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)F)NC(=O)OCC4=CC=CC=C4
methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[(7-fluoro-9H-fluoren-2-yl)carbamoyl]propanoate
null
{"us":2}
null
InChI=1S/C59H90N12O22/c1-9-30(7)47(68-41(73)26-61-50(83)34(18-19-42(74)75)62-51(84)35(21-28(3)4)63-49(82)33(60)27-72)56(89)66-36(22-32-15-12-11-13-16-32)52(85)64-37(23-43(76)77)53(86)65-38(24-44(78)79)54(87)70-48(31(8)10-2)57(90)69-46(29(5)6)58(91)71-20-14-17-40(71)55(88)67-39(59(92)93)25-45(80)81/h11-13,15-16,28-31,33...
BUUSTNYNIUPAPK-YOFXBEQSSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O
C59H90N12O22
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-methylpentanamido]-4-carboxybutanamido]acetamido}-3-methylpentanamido]-3-phenylpropanamido]-3-carboxypropanamido]-3-carboxypropanamido]-3-methylpentanamido]-3-methylbutanoyl]pyrrolidin-2-yl]for...
null
null
null
InChI=1S/C23H19F5N4O10S/c1-30-19(23(26,27)28)10-20(33)31(22(30)35)14-9-17(15(32(36)37)8-13(14)25)42-18-7-12(24)3-4-16(18)41-11-21(34)40-6-5-29-43(2,38)39/h3-4,7-10,29H,5-6,11H2,1-2H3
BUUUNSWQRFTUCU-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(OC2=C(OCC(=O)OCCN[S](C)(=O)=O)C=CC(F)=C2)=C(C=C1F)[N](=O)=O
C23H19F5N4O10S
null
null
2-methanesulfonamidoethyl 2-(4-fluoro-2-{4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-nitrophenoxy}phenoxy)acetate
null
null
null
InChI=1S/C22H23ClF3N5O2/c1-14(32-3)12-31(2)20-10-15(9-19(23)30-20)18-7-8-27-21(29-18)28-16-5-4-6-17(11-16)33-13-22(24,25)26/h4-11,14H,12-13H2,1-3H3,(H,27,28,29)
BUUXJWOUOLQSAW-UHFFFAOYSA-N
COC(C)CN(C)C1=CC(=CC(Cl)=N1)C1=NC(NC2=CC(OCC(F)(F)F)=CC=C2)=NC=C1
C22H23ClF3N5O2
null
null
4-{2-chloro-6-[(2-methoxypropyl)(methyl)amino]pyridin-4-yl}-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
null
null
null
InChI=1S/C33H30BrNO3S/c1-23-13-19-29(20-14-23)39(37,38)35-22-24(2)31(33(36)27-15-17-28(34)18-16-27)32(26-11-7-4-8-12-26)30(35)21-25-9-5-3-6-10-25/h3-20,24,30H,21-22H2,1-2H3/t24-,30-/m0/s1
BUVCDVOHCYFXDN-NGQVCNFZSA-N
C[C@H]1CN([C@H](C(=C1C(=O)C2=CC=C(C=C2)Br)C3=CC=CC=C3)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C
C33H30BrNO3S
CC1CN(C(C(=C1C(=O)C2=CC=C(C=C2)Br)C3=CC=CC=C3)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C
[(3R,6S)-6-benzyl-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-4-yl]-(4-bromophenyl)methanone
(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-3-methyl-1-(4-methylbenzenesulfonyl)-5-phenyl-1,2,3,6-tetrahydropyridine
{"alternativeParents":["CHEMONTID:0000476","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0001098","CHEMONTID:0001585","CHEMONTID:0002224","CHEMONTID:0001029","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C26H38O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,20-21,23-24H,2-3,7,9-15H2,1,4-6H3/t17-,20+,21+,23+,24-,25-,26-/m1/s1
BUVDQMGCPXAYGX-RLOSGXSESA-N
[H][C@@]12CC(=O)C[C@]3([H])[C@]1(CC[C@@H](C)[C@@]3(C)CCC(=C)C=C)[C@H](OC(C)=O)O[C@@H]2OC(=O)CCC
C26H38O6
C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]23[C@H](OC(C)=O)O[C@H](OC(=O)CCC)[C@@H]2CC(=O)C[C@@H]13
[(1S,3R,3aR,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,3a,4,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate
(1S,3R,3aR,6aS,7R,8R,10aS)-1-(acetyloxy)-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-5-oxo-decahydro-1H-naphtho[4,4a-c]furan-3-yl butanoate
null
null
null
InChI=1S/C17H8F6N4O2/c18-16(19,20)11-6-26-15(27-7-11)29-12-3-9(8-28)4-25-14(12)10-1-2-13(24-5-10)17(21,22)23/h1-8H
BUVIORUVWFCFTF-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=CC(C=O)=C2)C2=CN=C(C=C2)C(F)(F)F)N=C1
C17H8F6N4O2
null
null
6'-(trifluoromethyl)-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-[2,3'-bipyridine]-5-carbaldehyde
null
null
null
InChI=1S/C16H12BrF3N4O2S/c1-23(14(25)12-10(16(18,19)20)4-3-7-21-12)13-15(27(2)26)24-8-9(17)5-6-11(24)22-13/h3-8H,1-2H3
BUVKXDSCCRUPSZ-UHFFFAOYSA-N
CN(C(=O)C1=C(C=CC=N1)C(F)(F)F)C1=C(N2C=C(Br)C=CC2=N1)[S](C)=O
C16H12BrF3N4O2S
null
null
N-{6-bromo-3-methanesulfinylimidazo[1,2-a]pyridin-2-yl}-N-methyl-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C24H27ClN6O3S/c1-6-33-22-13-30(23(26-22)15(2)3)16-10-11-20(18(25)12-16)34-14-17-19(8-7-9-21(17)35-5)31-24(32)29(4)27-28-31/h7-13,15H,6,14H2,1-5H3
BUVNXBJCFODLNQ-UHFFFAOYSA-N
CCOC1=CN(C(=N1)C(C)C)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C24H27ClN6O3S
null
null
1-[2-({2-chloro-4-[4-ethoxy-2-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H16BrClN6O7S/c1-9(24-19(29)11-5-12(20)8-13(6-11)34-35(2,32)33)15-16(27(30)31)17(21)25-26(15)14-7-10(18(22)28)3-4-23-14/h3-9H,1-2H3,(H2,22,28)(H,24,29)/t9-/m1/s1
BUVRUFDFEXXCKA-SECBINFHSA-N
C[C@@H](NC(=O)C1=CC(O[S](C)(=O)=O)=CC(Br)=C1)C1=C(C(Cl)=NN1C1=CC(=CC=N1)C(N)=O)[N](=O)=O
C19H16BrClN6O7S
null
null
3-bromo-5-{[(1R)-1-[1-(4-carbamoylpyridin-2-yl)-3-chloro-4-nitro-1H-pyrazol-5-yl]ethyl]carbamoyl}phenyl methanesulfonate
null
null
null
InChI=1S/C40H49N7O8S/c1-26-20-27(2)22-30(21-26)37-36(38(43-42-37)55-25-40(4,5)39(48)45-31-9-10-32(45)12-11-31)28(3)24-44(19-7-6-8-29-15-17-41-18-16-29)56(53,54)35-14-13-33(46(49)50)23-34(35)47(51)52/h13-18,20-23,28,31-32H,6-12,19,24-25H2,1-5H3,(H,42,43)/t28-,31?,32?/m1/s1
BUVRZPZBLIANKB-NMOPKGMDSA-N
C[C@H](CN(CCCCC1=CC=NC=C1)[S](=O)(=O)C1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C1=C(NN=C1OCC(C)(C)C(=O)N1C2CCC1CC2)C1=CC(C)=CC(C)=C1
C40H49N7O8S
CC(CN(CCCCC1=CC=NC=C1)S(=O)(=O)C1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C1=C(NN=C1OCC(C)(C)C(=O)N1C2CCC1CC2)C1=CC(C)=CC(C)=C1
null
N-[(2S)-2-[3-(3-{7-azabicyclo[2.2.1]heptan-7-yl}-2,2-dimethyl-3-oxopropoxy)-5-(3,5-dimethylphenyl)-1H-pyrazol-4-yl]propyl]-2,4-dinitro-N-[4-(pyridin-4-yl)butyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C29H32O5/c1-4-22-7-11-24(12-8-22)25-13-17-27(18-14-25)34-20-19-33-26-15-9-23(10-16-26)21-28(31-5-2)29(30)32-6-3/h7-18,21H,4-6,19-20H2,1-3H3
BUVTWSQJNARRMG-UHFFFAOYSA-N
CCOC(=O)C(OCC)=CC1=CC=C(OCCOC2=CC=C(C=C2)C2=CC=C(CC)C=C2)C=C1
C29H32O5
null
null
ethyl 2-ethoxy-3-{4-[2-({4'-ethyl-[1,1'-biphenyl]-4-yl}oxy)ethoxy]phenyl}prop-2-enoate
null
null
null
InChI=1S/C12H11BrCl2FN3O4S/c1-5(20)4-23-12-6(14)3-7(16)9(17-12)10-8(15)11(13)19(18-10)24(2,21)22/h3,5,20H,4H2,1-2H3
BUVYCAROBBNRJT-UHFFFAOYSA-N
CC(O)COC1=NC(C2=NN(C(Br)=C2Cl)[S](C)(=O)=O)=C(F)C=C1Cl
C12H11BrCl2FN3O4S
CC(O)COC1=NC(C2=NN(C(Br)=C2Cl)S(C)(=O)=O)=C(F)C=C1Cl
null
1-{[6-(5-bromo-4-chloro-1-methanesulfonyl-1H-pyrazol-3-yl)-3-chloro-5-fluoropyridin-2-yl]oxy}propan-2-ol
null
null
null
InChI=1S/C23H17ClF6N6O3/c1-34-21(37)36(33-32-34)16-3-2-4-18(39-23(28,29)30)15(16)10-38-17-8-7-13(9-14(17)12-5-6-12)35-11-31-20(24)19(35)22(25,26)27/h2-4,7-9,11-12H,5-6,10H2,1H3
BUWAYDJWGXQLAB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)N2C=NC(Cl)=C2C(F)(F)F)C2CC2)C(OC(F)(F)F)=CC=C1
C23H17ClF6N6O3
null
null
1-[2-({4-[4-chloro-5-(trifluoromethyl)-1H-imidazol-1-yl]-2-cyclopropylphenoxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H12FN5S/c12-8-1-3-9(4-2-8)15-11(18)13-6-5-10-7-14-17-16-10/h1-4,7H,5-6H2,(H2,13,15,18)(H,14,16,17)
BUWBXVVWKNZGMG-UHFFFAOYSA-N
FC1=CC=C(NC(=S)NCCC2=CN=NN2)C=C1
C11H12FN5S
null
null
1-(4-fluorophenyl)-3-[2-(1H-1,2,3-triazol-5-yl)ethyl]thiourea
null
null
null
InChI=1S/C14H18ClFN4O5/c1-4-18-14(22)19(13(21)17(18)3)11-10(16)8-9(15)12(20(11)23)25-7-6-24-5-2/h8H,4-7H2,1-3H3
BUWFFYSTOPWRLL-UHFFFAOYSA-N
CCOCCOC1=[N](=O)C(N2C(=O)N(C)N(CC)C2=O)=C(F)C=C1Cl
C14H18ClFN4O5
CCOCCOC1=N(=O)C(N2C(=O)N(C)N(CC)C2=O)=C(F)C=C1Cl
null
4-[5-chloro-6-(2-ethoxyethoxy)-3-fluoro-1-oxo-1λ⁵-pyridin-2-yl]-1-ethyl-2-methyl-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C26H20F8N4OS/c1-13-5-4-6-21(38-24(39)37(3)35-36-38)20(13)12-40-22-7-14(2)18(11-19(22)23(27)28)15-8-16(25(29,30)31)10-17(9-15)26(32,33)34/h4-11,23H,12H2,1-3H3
BUWHUOSCSRXWMO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C(C)=C2)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)F)C(C)=CC=C1
C26H20F8N4OS
null
null
1-[2-({[5-(difluoromethyl)-2-methyl-3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H27Cl2F3N6O6S/c1-6-8-16-20(13-33)36-38(21-17(28)11-15(12-18(21)29)27(30,31)32)22(16)35-26(42)44-25(23(40)37(4)7-2)43-24(41)19(9-10-45-5)34-14(3)39/h11-12,19,25H,7,9-10H2,1-5H3,(H,34,39)(H,35,42)/t19-,25?/m0/s1
BUWJCDGZJWXHOY-UBDBMELISA-N
CCN(C)C(=O)C(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)[C@H](CCSC)NC(C)=O
C27H27Cl2F3N6O6S
CCN(C)C(=O)C(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)C(CCSC)NC(C)=O
null
[({3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy][ethyl(methyl)carbamoyl]methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
null
null
null
InChI=1S/C49H89N17O18/c1-23(2)18-30(62-40(76)28(13-14-35(70)71)60-46(82)37(51)25(5)69)41(77)64-32(20-36(72)73)43(79)66-34(22-68)45(81)63-31(19-24(3)4)42(78)65-33(21-67)44(80)59-26(10-6-7-15-50)38(74)58-27(11-8-16-56-48(52)53)39(75)61-29(47(83)84)12-9-17-57-49(54)55/h23-34,37,67-69H,6-22,50-51H2,1-5H3,(H,58,74)(H,59,80)...
BUWLKSRHPLQERJ-WRJDBPKVSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C49H89N17O18
null
null
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S,3R)-2...
null
null
null
InChI=1S/C18H16Cl2N4O2/c1-3-6-22-9-15(25)24-16-14(22)7-10(2)21-17(16)23(18(24)26)13-5-4-11(19)8-12(13)20/h4-5,7-8H,3,6,9H2,1-2H3
BUWNILFLSVMLLM-UHFFFAOYSA-N
CCCN1CC(=O)N2C(=O)N(C3=NC(C)=CC1=C23)C1=C(Cl)C=C(Cl)C=C1
C18H16Cl2N4O2
null
null
3-(2,4-dichlorophenyl)-6-methyl-9-propyl-1,3,5,9-tetraazatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-triene-2,11-dione
null
null
null
InChI=1S/C15H15N3O2S.ClH/c1-15(20-2)10-5-6-21-12(10)9-4-3-8(7-11(9)15)13(19)18-14(16)17;/h3-7H,1-2H3,(H4,16,17,18,19);1H
BUWOPCDYKZUTTA-UHFFFAOYSA-N
Cl.COC1(C)C2=C(SC=C2)C2=CC=C(C=C12)C(=O)NC(N)=N
C15H16ClN3O2S
null
null
N-carbamimidoyl-4-methoxy-4-methyl-4H-indeno[1,2-b]thiophene-6-carboxamide hydrochloride
null
null
null
InChI=1S/C21H16F3IN4O4S/c1-28-20(30)29(27-26-28)15-5-3-4-14(25)13(15)11-32-16-7-6-12(10-18(16)31-2)19-17(8-9-34-19)33-21(22,23)24/h3-10H,11H2,1-2H3
BUWPFGYEAKLUIH-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=CC(=C1)C1=C(OC(F)(F)F)C=CS1
C21H16F3IN4O4S
null
null
1-[3-iodo-2-({2-methoxy-4-[3-(trifluoromethoxy)thiophen-2-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H19ClO3S/c1-7-9(8(2)22-15(7)18)10-13(19)11-12(14(10)20)17(4)6-5-16(11,3)21-17/h11-12,19H,5-6H2,1-4H3
BUWRYCLIHLSBJC-UHFFFAOYSA-N
CC1=C(C(C)=C(Cl)S1)C1=C(O)C2C(C1=O)C1(C)CCC2(C)O1
C17H19ClO3S
null
null
4-(5-chloro-2,4-dimethylthiophen-3-yl)-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C67H33F3N8/c68-67(69,70)54-21-22-55(53(29-54)39-76)66-64(77-60-23-17-49(45-9-1-40(34-71)2-10-45)30-56(60)57-31-50(18-24-61(57)77)46-11-3-41(35-72)4-12-46)27-44(38-75)28-65(66)78-62-25-19-51(47-13-5-42(36-73)6-14-47)32-58(62)59-33-52(20-26-63(59)78)48-15-7-43(37-74)8-16-48/h1-33H
BUWWFPKWONZDOX-UHFFFAOYSA-N
FC(F)(F)C1=CC(C#N)=C(C=C1)C1=C(C=C(C=C1N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N)C#N)N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
C67H33F3N8
FC(F)(F)C1=CC(C#N)=C(C=C1)C1=C(C=C(C=C1N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N)C#N)N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
null
2',6'-bis[3,6-bis(4-cyanophenyl)-9H-carbazol-9-yl]-4-(trifluoromethyl)-[1,1'-biphenyl]-2,4'-dicarbonitrile
null
null
null
InChI=1S/C19H20N6O4S/c1-13-21-22-19(24(13)20)30-12-14-7-9-15(10-8-14)29-11-18(26)23(2)16-5-3-4-6-17(16)25(27)28/h3-10H,11-12,20H2,1-2H3
BUWYRLMWTSAYLE-UHFFFAOYSA-N
CN(C(=O)COC1=CC=C(CSC2=NN=C(C)N2N)C=C1)C1=C(C=CC=C1)[N](=O)=O
C19H20N6O4S
null
null
2-(4-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenoxy)-N-methyl-N-(2-nitrophenyl)acetamide
null
null
null
InChI=1S/C27H29N3O3S/c1-33-24-10-6-5-9-21(24)25(31)27(32)30-13-11-19(12-14-30)26-29-23(17-34-26)20-15-22(28-16-20)18-7-3-2-4-8-18/h2-10,16-17,19-20,22,25,31H,11-15H2,1H3
BUWYVZHTWAIUDZ-UHFFFAOYSA-N
COC1=C(C=CC=C1)C(O)C(=O)N1CCC(CC1)C1=NC(=CS1)C1CC(N=C1)C1=CC=CC=C1
C27H29N3O3S
null
null
2-hydroxy-2-(2-methoxyphenyl)-1-{4-[4-(2-phenyl-3,4-dihydro-2H-pyrrol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C29H25NO5S/c1-4-34-29(32)25-24(19-11-15-21(36-3)16-12-19)27-26(22-7-5-6-8-23(22)35-27)30(28(25)31)17-18-9-13-20(33-2)14-10-18/h5-16H,4,17H2,1-3H3
BUWYWRKJGJYCLM-UHFFFAOYSA-N
CCOC(=O)C1=C(C2=C(N(CC3=CC=C(OC)C=C3)C1=O)C1=CC=CC=C1O2)C1=CC=C(SC)C=C1
C29H25NO5S
null
null
ethyl 3-[(4-methoxyphenyl)methyl]-6-[4-(methylsulfanyl)phenyl]-4-oxo-8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaene-5-carboxylate
null
null
null
InChI=1S/C36H53NO8/c1-9-23(10-2)34(40)37-20-29-32(45-35(41)24(11-3)12-4)31(39)33(36(42-8)43-29)44-30(38)18-16-25-14-15-26(21(5)6)19-28-22(7)13-17-27(25)28/h13-15,17,19,21,23-24,29,31-33,36,39H,9-12,16,18,20H2,1-8H3,(H,37,40)/t29-,31+,32-,33+,36+/m1/s1
BUXBDDVXRKCKFK-GHXRGPJZSA-N
CCC(CC)C(=O)NC[C@H]1O[C@H](OC)[C@@H](OC(=O)CCC2=C3C=CC(C)=C3C=C(C=C2)C(C)C)[C@@H](O)[C@@H]1OC(=O)C(CC)CC
C36H53NO8
CCC(CC)C(=O)NCC1OC(OC)C(OC(=O)CCC2=C3C=CC(C)=C3C=C(C=C2)C(C)C)C(O)C1OC(=O)C(CC)CC
null
(2R,3S,4S,5S,6S)-2-[(2-ethylbutanamido)methyl]-4-hydroxy-6-methoxy-5-({3-[1-methyl-7-(propan-2-yl)azulen-4-yl]propanoyl}oxy)oxan-3-yl 2-ethylbutanoate
null
null
null
InChI=1S/C15H16N2O/c1-2-11-16-13-9-5-6-10-14(13)17(15(16)18)12-7-3-4-8-12/h2,5-7,9-10H,1,3-4,8,11H2
BUXBUZSLDXTGNO-UHFFFAOYSA-N
C=CCN1C(=O)N(C2=CCCC2)C2=CC=CC=C12
C15H16N2O
C=CCN1C(=O)N(C2=CCCC2)C2=CC=CC=C12
null
1-(cyclopent-1-en-1-yl)-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
null
null
null
InChI=1S/C11H17NOS/c1-6-8-14-11(12-9(3)4)10(7-2)13-5/h6,9H,1-2,8H2,3-5H3/b12-11-
BUXCMAGMDUCDTM-QXMHVHEDSA-N
COC(=C=C)C(\SCC=C)=N\C(C)C
C11H17NOS
null
null
(Z)-[2-methoxy-1-(prop-2-en-1-ylsulfanyl)buta-2,3-dien-1-ylidene](propan-2-yl)amine
null
null
null
InChI=1S/C22H25F5N4O3S/c1-4-29-14-31(19-18(8-7-11-28-19)35(33,34)30(5-2)6-3)20(32)16-12-15(9-10-17(16)29)13-21(23,24)22(25,26)27/h7-12H,4-6,13-14H2,1-3H3
BUXFJTGIHIGWIV-UHFFFAOYSA-N
CCN(CC)[S](=O)(=O)C1=C(N=CC=C1)N1CN(CC)C2=CC=C(CC(F)(F)C(F)(F)F)C=C2C1=O
C22H25F5N4O3S
null
null
N,N-diethyl-2-[1-ethyl-4-oxo-6-(2,2,3,3,3-pentafluoropropyl)-1,2,3,4-tetrahydroquinazolin-3-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H27ClN2O5/c1-4-12-29-24-20(26)18(17-15(2)6-5-7-16(17)22)19(25)21(24)8-10-23(11-9-21)28-14-13-27-3/h4-7,25H,1,8-14H2,2-3H3
BUXGRDNWFVKCCD-UHFFFAOYSA-N
COCCON1CCC2(CC1)N(OCC=C)C(=O)C(=C2O)C1=C(C)C=CC=C1Cl
C21H27ClN2O5
null
null
3-(2-chloro-6-methylphenyl)-4-hydroxy-8-(2-methoxyethoxy)-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C28H30N2O4/c1-17-6-5-8-21(14-17)20-12-10-19(11-13-20)15-24(18(2)27(32)30-34)28(33)29-25-16-22-7-3-4-9-23(22)26(25)31/h3-14,18,24-26,31,34H,15-16H2,1-2H3,(H,29,33)(H,30,32)/t18-,24+,25-,26+/m0/s1
BUXNEJUXPOFOHS-YSQWDHOWSA-N
C[C@@H]([C@@H](CC1=CC=C(C=C1)C1=CC(C)=CC=C1)C(=O)N[C@H]1CC2=CC=CC=C2[C@H]1O)C(=O)NO
C28H30N2O4
CC(C(CC1=CC=C(C=C1)C1=CC(C)=CC=C1)C(=O)NC1CC2=CC=CC=C2C1O)C(=O)NO
null
(2S,3R)-N-hydroxy-N'-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2-methyl-3-({3'-methyl-[1,1'-biphenyl]-4-yl}methyl)butanediamide
null
null
null
InChI=1S/C21H22N6O3S/c1-13(2)19(20(23)28)27-21-15-8-4-5-9-16(15)25-18(26-21)12-24-31(29,30)17-10-6-3-7-14(17)11-22/h3-10,13,19,24H,12H2,1-2H3,(H2,23,28)(H,25,26,27)/t19-/m0/s1
BUXYWTYULBZYDP-IBGZPJMESA-N
CC(C)[C@H](NC1=NC(CN[S](=O)(=O)C2=C(C=CC=C2)C#N)=NC2=C1C=CC=C2)C(N)=O
C21H22N6O3S
CC(C)C(NC1=NC(CNS(=O)(=O)C2=C(C=CC=C2)C#N)=NC2=C1C=CC=C2)C(N)=O
(2S)-2-[[2-[[(2-cyanophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
(2S)-2-({2-[(2-cyanobenzenesulfonamido)methyl]quinazolin-4-yl}amino)-3-methylbutanamide
{"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0001530","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0001585","CHEMONTID:0003886","CHEMONTID:0000331","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0001662","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:000415...
{"us":1}
null
InChI=1S/C21H22INO4/c1-4-20(15-9-7-10-17(22)12-15)23-27-13-16-8-5-6-11-18(16)19(14-25-2)21(24)26-3/h5-12,14H,4,13H2,1-3H3/b19-14-,23-20+
BUYARNXLNOKNQT-OBYVINNASA-N
CC\C(=N/OCC1=C(C=CC=C1)C(=C\OC)\C(=O)OC)C1=CC(I)=CC=C1
C21H22INO4
null
null
methyl (2Z)-2-[2-({[(E)-[1-(3-iodophenyl)propylidene]amino]oxy}methyl)phenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C22H17FN4O2S/c1-13(14-6-3-2-4-7-14)25-19-12-24-11-17(26-19)16-9-5-8-15(20(16)23)10-18-21(28)27-22(29)30-18/h2-13H,1H3,(H,25,26)(H,27,28,29)/t13-/m0/s1
BUYCVRQEWSWQLF-ZDUSSCGKSA-N
C[C@@H](C1=CC=CC=C1)NC2=NC(=CN=C2)C3=CC=CC(=C3F)C=C4C(=O)NC(=O)S4
C22H17FN4O2S
CC(C1=CC=CC=C1)NC2=NC(=CN=C2)C3=CC=CC(=C3F)C=C4C(=O)NC(=O)S4
5-[[2-fluoro-3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
5-{[2-fluoro-3-(6-{[(1S)-1-phenylethyl]amino}pyrazin-2-yl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
{"alternativeParents":["CHEMONTID:0000228","CHEMONTID:0001100","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0001368","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0001694","...
{"us":1,"wo":1}
null
InChI=1S/C26H23F2N9O4S2/c1-42(38,39)25-22-20(37(35-25)16-6-4-5-14(9-16)24-32-26(29)34-33-24)12-36(13-31-22)23-18(27)10-15(11-19(23)28)17-7-2-3-8-21(17)43(30,40)41/h2-11,31H,12-13H2,1H3,(H2,30,40,41)(H3,29,32,33,34)
BUYFCWSFTIFZJN-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C2=C1NCN(C2)C1=C(F)C=C(C=C1F)C1=C(C=CC=C1)[S](N)(=O)=O)C1=CC(=CC=C1)C1=NN=C(N)N1
C26H23F2N9O4S2
CS(=O)(=O)C1=NN(C2=C1NCN(C2)C1=C(F)C=C(C=C1F)C1=C(C=CC=C1)S(N)(=O)=O)C1=CC(=CC=C1)C1=NN=C(N)N1
null
4'-{1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-3-methanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}-3',5'-difluoro-[1,1'-biphenyl]-2-sulfonamide
null
null
null
InChI=1S/C22H28Cl2N2O4/c1-6-14(2)15(3)10-19-20(22(24)26-25-21(19)23)18-8-7-17(9-16(18)4)30-13-29-12-28-11-27-5/h6-9,15H,10-13H2,1-5H3
BUYIURJFIRUGRV-UHFFFAOYSA-N
COCOCOCOC1=CC(C)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1CC(C)C(C)=CC
C22H28Cl2N2O4
null
null
3,6-dichloro-4-(2,3-dimethylpent-3-en-1-yl)-5-(4-{[(methoxymethoxy)methoxy]methoxy}-2-methylphenyl)pyridazine
null
null
null
InChI=1S/C75H130N18O26S/c1-12-40(9)59(92-61(105)42(77)19-24-54(95)96)72(116)85-46(22-27-57(101)102)62(106)82-44(20-25-55(97)98)63(107)89-52(35-39(7)8)70(114)90-50(33-37(3)4)68(112)84-48(29-32-120-11)66(110)81-43(18-16-31-80-75(78)79)67(111)93-60(41(10)13-2)73(117)86-47(23-28-58(103)104)65(109)91-53(36-94)71(115)83-45(2...
BUYKVLSCQSPKHW-WHEHFULZSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C75H130N18O26S
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-m...
null
null
null
InChI=1S/C32H31N7O8S/c1-18(40)17-33-30-37-31(39-32(38-30)36-26(29(43)44)13-19-5-3-2-4-6-19)35-22-9-7-20(8-10-22)28(42)34-23-11-12-25-21(14-23)15-24(16-27(25)41)48(45,46)47/h2-12,14-16,18,26,40-41H,13,17H2,1H3,(H,34,42)(H,43,44)(H,45,46,47)(H3,33,35,36,37,38,39)/t18?,26-/m0/s1
BUYPAVHYGTYTRS-IHZSNKTASA-N
CC(O)CNC1=NC(N[C@@H](CC2=CC=CC=C2)C(O)=O)=NC(NC2=CC=C(C=C2)C(=O)NC2=CC3=C(C=C2)C(O)=CC(=C3)[S](O)(=O)=O)=N1
C32H31N7O8S
null
null
(2S)-2-{[4-({4-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]phenyl}amino)-6-[(2-hydroxypropyl)amino]-1,3,5-triazin-2-yl]amino}-3-phenylpropanoic acid
null
null
null
InChI=1S/C10H6N2O4S.ClH/c11-12-7-2-1-6-3-8(17(14,15)16)5-10(13)9(6)4-7;/h1-5H,(H-,13,14,15,16);1H
BUYQYMRMCSQLEZ-UHFFFAOYSA-N
[Cl-].OC1=CC(=CC2=C1C=C(C=C2)[N+]#N)[S](O)(=O)=O
C10H7ClN2O4S
null
null
8-hydroxy-6-sulfonaphthalene-2-diazonium chloride
null
null
null
InChI=1S/C24H20N2O8/c27-20(19-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)19)25-24(30)34-23(21(28)26-31)33-22(29)18-10-5-13-32-18/h1-10,13,19,23,31H,11-12H2,(H,26,28)(H,25,27,30)
BUYRHARSQYBUEU-UHFFFAOYSA-N
ONC(=O)C(OC(=O)NC(=O)C1C2=CC=CC=C2CCC2=CC=CC=C12)OC(=O)C1=CC=CO1
C24H20N2O8
null
null
(hydroxycarbamoyl)({[({tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}formamido)carbonyl]oxy})methyl furan-2-carboxylate
null
null
null
InChI=1S/C22H14O/c23-16-8-5-15-7-10-20-19-9-6-14-3-1-2-4-17(14)18(19)11-12-21(20)22(15)13-16/h1-13,23H
BUYRVEIQUBZUNY-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=C4C=C(C=C5)O
C22H14O
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=C4C=C(C=C5)O
picen-2-ol
picen-2-ol
{"alternativeParents":["CHEMONTID:0003007","CHEMONTID:0002441","CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001142","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001142","substituents":["Chr...
null
null
InChI=1S/C22H21F3N2O3S/c1-5-16(28)30-19-18(21(29)27(6-2)26-20(19)22(23,24)25)17-14-9-7-12(3)11-13(14)8-10-15(17)31-4/h7-11H,5-6H2,1-4H3
BUYUFOAWVGKMIA-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)CC)=C(C1=O)C1=C(SC)C=CC2=C1C=CC(C)=C2)C(F)(F)F
C22H21F3N2O3S
null
null
1-ethyl-5-[6-methyl-2-(methylsulfanyl)naphthalen-1-yl]-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C13H13F9N2O3S2/c1-6(8-24-7(5-27-8)12(17,18)19)11(16,9(28)23-2)29(25,26)4-3-10(14,15)13(20,21)22/h5-6H,3-4H2,1-2H3,(H,23,28)
BUYUIFREZJIKMV-UHFFFAOYSA-N
CNC(=S)C(F)(C(C)C1=NC(=CO1)C(F)(F)F)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C13H13F9N2O3S2
null
null
2-fluoro-N-methyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]butanethioamide
null
null
null
InChI=1S/C15H13F3N2O4S/c1-3-25(23,24)12-5-4-6-19-13(12)9-8-20(2)10(7-11(9)21)14(22)15(16,17)18/h4-8H,3H2,1-2H3
BUYWWXLCWCGINQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC=C1)C1=CN(C)C(=CC1=O)C(=O)C(F)(F)F
C15H13F3N2O4S
null
null
3-(ethanesulfonyl)-1'-methyl-6'-(2,2,2-trifluoroacetyl)-1',4'-dihydro-[2,3'-bipyridin]-4'-one
null
null
null
InChI=1S/C19H19N5O/c1-13-19(14(2)24(23-13)18-7-5-4-6-8-18)22-21-17-11-9-16(10-12-17)20-15(3)25/h4-12H,1-3H3,(H,20,25)
BUYZLVUABXQBJK-UHFFFAOYSA-N
CC1=C(C(=NN1C2=CC=CC=C2)C)N=NC3=CC=C(C=C3)NC(=O)C
C19H19N5O
CC1=C(C(=NN1C2=CC=CC=C2)C)N=NC3=CC=C(C=C3)NC(=O)C
N-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]acetamide
N-{4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]phenyl}acetamide
null
null
null
InChI=1S/C31H26N2O3/c1-31(2)24-18-20(35-4)13-15-26(24)33(3)28(31)16-14-22-21-10-6-5-9-19(21)17-23(29(22)34)30-32-25-11-7-8-12-27(25)36-30/h5-18H,1-4H3
BUZAIKUKJSIFTH-UHFFFAOYSA-N
COC1=CC=C2N(C)C(=CC=C3C(=O)C(=CC4=CC=CC=C34)C3=NC4=CC=CC=C4O3)C(C)(C)C2=C1
C31H26N2O3
null
null
3-(1,3-benzoxazol-2-yl)-1-[2-(5-methoxy-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-1,2-dihydronaphthalen-2-one
null
null
null
InChI=1S/3C8H9NO2.3NO3.Sm/c3*1-6(9-11)7-4-2-3-5-8(7)10;3*2-1(3)4;/h3*2-5,10-11H,1H3;;;;/q;;;3*-1;+3
BUZAKOXBVWXJOP-UHFFFAOYSA-N
CC1=[N](O)[Sm+3]234([O-][N](=O)=O)([O-][N](=O)=O)([OH]C5=CC=CC=C15)[OH]C1=CC=CC=C1C(C)=[N]2O.CC(C1=CC=CC=C1[OH]3)=[N]4O.[N](=O)(=O)[O-] |c:1,16,25,27,31,38,40,t:14,18,23,36,44,(3.83,5.72,;3.75,7.26,;5.22,7.73,;6.12,5.61,;5.54,9.24,;8.23,10.73,;8.26,12.27,;6.94,13.07,;9.61,13.02,;10.12,9.8,;11.05,8.57,;10.45,7.16,;12.58...
C24H27N6O15Sm
null
null
null
null
null
null
InChI=1S/C17H7Cl2F4N3O/c18-16-15(13-10(21)3-4-12(14(13)23)27-6-5-24)26(17(19)25-16)8-1-2-9(20)11(22)7-8/h1-4,7H,6H2
BUZASZTXBMXBAG-UHFFFAOYSA-N
FC1=CC=C(OCC#N)C(F)=C1C1=C(Cl)N=C(Cl)N1C1=CC(F)=C(F)C=C1
C17H7Cl2F4N3O
null
null
2-{3-[2,4-dichloro-1-(3,4-difluorophenyl)-1H-imidazol-5-yl]-2,4-difluorophenoxy}acetonitrile
null
null
null
InChI=1S/C27H23ClN2O4/c1-15-8-16(2)10-21(9-15)30-25(19-4-3-5-20(28)12-19)29-14-22(26(30)32)27(33)34-24-13-23(31)17-6-7-18(24)11-17/h3-5,8-10,12-14,17-18H,6-7,11H2,1-2H3
BUZDPIHWLWXFDY-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1)N1C(=O)C(=CN=C1C1=CC(Cl)=CC=C1)C(=O)OC1=CC(=O)C2CCC1C2
C27H23ClN2O4
null
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 2-(3-chlorophenyl)-1-(3,5-dimethylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C21H17F3N6O5S/c1-2-36(33,34)20-17(28-15-8-25-13(9-29(15)20)18(31)27-11-6-7-11)30-10-26-16-12(19(30)32)4-3-5-14(16)35-21(22,23)24/h3-5,8-11H,2,6-7H2,1H3,(H,27,31)
BUZLCCAWWZGDDP-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C(=O)NC1CC1)N1C=NC2=C(OC(F)(F)F)C=CC=C2C1=O
C21H17F3N6O5S
null
null
N-cyclopropyl-3-(ethanesulfonyl)-2-[4-oxo-8-(trifluoromethoxy)-3,4-dihydroquinazolin-3-yl]imidazo[1,2-a]pyrazine-6-carboxamide
null
null
null
InChI=1S/C20H22ClO5P/c1-3-25-27(24,26-4-2)14-15-5-7-16(8-6-15)19(22)13-20(23)17-9-11-18(21)12-10-17/h5-12H,3-4,13-14H2,1-2H3
BUZLRGQISNDBTJ-UHFFFAOYSA-N
CCOP(=O)(CC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)Cl)OCC
C20H22ClO5P
CCOP(=O)(CC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)Cl)OCC
1-(4-chlorophenyl)-3-[4-(diethoxyphosphorylmethyl)phenyl]propane-1,3-dione
diethyl ({4-[3-(4-chlorophenyl)-3-oxopropanoyl]phenyl}methyl)phosphonate
null
null
null