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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/C18H18F3N7O2S2/c1-10-5-3-8-13(28-17(29)27(2)24-25-28)12(10)9-31-16(30-11-6-4-7-11)22-15-14(18(19,20)21)32-26-23-15/h3,5,8,11H,4,6-7,9H2,1-2H3
AQMSHFUFPOSXAV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(OC2CCC2)=NC2=C(SN=N2)C(F)(F)F)C(C)=CC=C1
C18H18F3N7O2S2
null
null
1-[2-({[cyclobutoxy({[5-(trifluoromethyl)-1,2,3-thiadiazol-4-yl]imino})methyl]sulfanyl}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C85H137N25O32S5/c1-37-66(123)94-47(19-20-58(87)120)68(125)91-29-59(121)104-62(39(3)115)80(137)100-52(33-113)72(129)96-48(21-26-144-7)69(126)98-50(28-43-15-17-44(119)18-16-43)83(140)110-25-11-14-57(110)77(134)99-51(32-112)73(130)103-55(84(141)142)36-147-146-35-54(75(132)97-49(22-27-145-8)71(128)107-65(42(6)118)...
AQMSUWKJKJRTRV-RCWHWXOFSA-N
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](CCSC)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC2=O)C(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H...
C85H137N25O32S5
null
null
(3S,6R,11R,14S,17S,20S,23S,26S,32S,35S,38S,41S,46aS)-11-[(2S,3R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-{2-[(2S,3R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxybutanamido]acetyl}pyrrolidin-2-yl]formamido}-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-26-(2-carbamoylethyl)-17,20,32-tris[(1R)-1-hydroxy...
null
null
null
InChI=1S/C18H15Cl2F3N6O/c1-27-9-12(16(26-27)18(21,22)23)17(30)28(11-3-4-11)8-10-2-5-14(13(19)6-10)29-24-7-15(20)25-29/h2,5-7,9,11H,3-4,8H2,1H3
AQMUVASKFOPRIY-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=CC(Cl)=C(C=C2)N2N=CC(Cl)=N2)C2CC2)C(=N1)C(F)(F)F
C18H15Cl2F3N6O
null
null
N-{[3-chloro-4-(4-chloro-2H-1,2,3-triazol-2-yl)phenyl]methyl}-N-cyclopropyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C68H117N27O18/c1-35(2)50(90-56(104)43(34-96)89-59(107)51(36(3)97)91-52(100)37-13-4-24-78-37)63(111)93-30-10-19-45(93)58(106)86-39(15-6-26-80-66(72)73)54(102)87-41(16-7-27-81-67(74)75)60(108)92-29-9-18-44(92)57(105)83-33-49(99)84-40(22-23-48(69)98)55(103)85-38(14-5-25-79-65(70)71)53(101)88-42(17-8-28-82-68(76)7...
AQMZGHNUAOSNCE-UHZVXSMHSA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O
C68H117N27O18
null
null
(2S)-1-[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-2-(2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2S)-3-hydroxy-2-[(2S,3R)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}butanamido]propanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanamido]pentanoyl]pyr...
null
null
null
InChI=1S/C30H36O3/c1-21-7-9-23(10-8-21)12-14-27(31)33-26-19-22(2)25(13-11-24-15-18-32-20-24)30(5)17-6-16-29(3,4)28(26)30/h7-15,18,20,25-26,28H,2,6,16-17,19H2,1,3-5H3/b13-11+,14-12+/t25-,26+,28-,30+/m0/s1
AQNALLOKEFVDDY-GMHDOUNYSA-N
[H][C@@]12[C@@H](CC(=C)[C@H](\C=C\C3=COC=C3)[C@@]1(C)CCCC2(C)C)OC(=O)\C=C\C1=CC=C(C)C=C1
C30H36O3
[H]C12C(CC(=C)C(C=CC3=COC=C3)C1(C)CCCC2(C)C)OC(=O)C=CC1=CC=C(C)C=C1
null
(1R,4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-decahydronaphthalen-1-yl (2E)-3-(4-methylphenyl)prop-2-enoate
null
null
null
InChI=1S/C26H27F3N4O3/c1-16-14-20(12-13-21(16)17-8-10-19(11-9-17)36-26(27,28)29)35-15-23-22(18-6-7-18)4-3-5-24(23)33-25(34)32(2)30-31-33/h3-5,8,10,12-14,17-19H,6-7,9,11,15H2,1-2H3
AQNDMKZUOFHLAY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2)C2CCC(OC(F)(F)F)C=C2)C(=CC=C1)C1CC1
C26H27F3N4O3
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2)C2CCC(OC(F)(F)F)C=C2)C(=CC=C1)C1CC1
null
1-[3-cyclopropyl-2-({3-methyl-4-[4-(trifluoromethoxy)cyclohex-2-en-1-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H19FN6O/c1-30-19-4-2-3-16(23)21(19)22-25-10-8-17(28-22)15-11-26-29(13-15)20-6-5-14-7-9-24-12-18(14)27-20/h2-6,8,10-11,13,24H,7,9,12H2,1H3
AQNDNQANSYKFHK-UHFFFAOYSA-N
COC1=C(C(=CC=C1)F)C2=NC=CC(=N2)C3=CN(N=C3)C4=NC5=C(CCNC5)C=C4
C22H19FN6O
COC1=C(C(=CC=C1)F)C2=NC=CC(=N2)C3=CN(N=C3)C4=NC5=C(CCNC5)C=C4
2-[4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]pyrazol-1-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine
2-{4-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-5,6,7,8-tetrahydro-1,7-naphthyridine
null
null
null
InChI=1S/C50H55N2S.Al/c1-33-15-13-16-34(2)46(33)52(44-32-53-45-31-43-42(30-41(44)45)49(9,10)27-28-50(43,11)12)40-18-14-17-39(29-40)51(37-23-19-35(20-24-37)47(3,4)5)38-25-21-36(22-26-38)48(6,7)8;/h13-25,30-31H,27-28H2,1-12H3;
AQNGIVHQSXFRPE-UHFFFAOYSA-N
CC1=CC=CC(C)=C1N1C2=C(SC3=CC4=C(C=C23)C(C)(C)CCC4(C)C)[Al]2C3=CC(=CC=C3N(C3=CC=C(C=C3)C(C)(C)C)C3=C2C1=CC=C3)C(C)(C)C
C50H55AlN2S
null
null
25-tert-butyl-21-(4-tert-butylphenyl)-15-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-3-thia-15,21-diaza-1-aluminaheptacyclo[14.11.1.0²,¹⁴.0⁴,¹³.0⁶,¹¹.0²⁰,²⁸.0²²,²⁷]octacosa-2(14),4,6(11),12,16,18,20(28),22,24,26-decaene
null
null
null
InChI=1S/C28H27BrN6OS/c1-17-12-18(2)25(19(3)13-17)31-27(37)32-28(36)34-11-5-6-20-14-21(9-10-24(20)34)26-30-16-35(33-26)23-8-4-7-22(29)15-23/h4,7-10,12-16H,5-6,11H2,1-3H3,(H2,31,32,36,37)
AQNJFTFUGKTSIM-UHFFFAOYSA-N
CC1=CC(C)=C(NC(=S)NC(=O)N2CCCC3=CC(=CC=C23)C2=NN(C=N2)C2=CC(Br)=CC=C2)C(C)=C1
C28H27BrN6OS
null
null
1-{6-[1-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroquinoline-1-carbonyl}-3-(2,4,6-trimethylphenyl)thiourea
null
null
null
InChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13-,16-,17-/m0/s1
AQNLWBUTGIPKLD-PYTWLRIVSA-N
[H][C@@]12CC[C@H](C)[C@@]3(CCC(=O)O3)[C@@]1(C)CCCC2(C)C
C17H28O2
[H]C12CCC(C)C3(CCC(=O)O3)C1(C)CCCC2(C)C
null
(1S,2S,4aS,8aS)-2,5,5,8a-tetramethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolan]-5'-one
null
null
null
InChI=1S/C2ClF2O/c3-2(4,5)1-6
AQNOJMDCWHPMOQ-UHFFFAOYSA-N
FC(F)(Cl)[C]=O
C2ClF2O
[C](=O)C(F)(F)Cl
2-chloro-2,2-difluoroethanone
2-chloro-2,2-difluoroacetyl
null
null
null
InChI=1S/C26H34O5/c1-25(2,3)31-23(27)15-13-20-12-14-22(29-6)21(16-17-26(4,5)28)24(20)30-18-19-10-8-7-9-11-19/h7-15,28H,16-18H2,1-6H3/b15-13-
AQNSVJPIUCZIPY-SQFISAMPSA-N
CC(C)(C)OC(=O)/C=C\C1=C(C(=C(C=C1)OC)CCC(C)(C)O)OCC2=CC=CC=C2
C26H34O5
CC(C)(C)OC(=O)C=CC1=C(C(=C(C=C1)OC)CCC(C)(C)O)OCC2=CC=CC=C2
tert-butyl (Z)-3-[3-(3-hydroxy-3-methylbutyl)-4-methoxy-2-phenylmethoxyphenyl]prop-2-enoate
tert-butyl (2Z)-3-[2-(benzyloxy)-3-(3-hydroxy-3-methylbutyl)-4-methoxyphenyl]prop-2-enoate
null
{"ep":2,"us":4}
null
InChI=1S/C20H22N8/c1-21-14-2-4-15(5-3-14)26-20-25-12-18-16(6-9-28(18)27-20)13-10-17-19(24-11-13)23-8-7-22-17/h6-12,14-15,21H,2-5H2,1H3,(H,26,27)/t14-,15-
AQNUJMAZDNCFHA-SHTZXODSSA-N
CN[C@H]1CC[C@@H](CC1)NC1=NN2C=CC(=C2C=N1)C1=CC2=C(N=CC=N2)N=C1
C20H22N8
null
null
(1r,4r)-N1-methyl-N4-(5-{pyrido[2,3-b]pyrazin-7-yl}pyrrolo[2,1-f][1,2,4]triazin-2-yl)cyclohexane-1,4-diamine
null
null
null
InChI=1S/C26H23NO3/c1-16(17-10-4-3-5-11-17)27-24(28)22-23(25(29)30-2)26(22)20-14-8-6-12-18(20)19-13-7-9-15-21(19)26/h3-16,22-23H,1-2H3,(H,27,28)/t16-,22-,23+/m1/s1
AQNVSWAORPGHRZ-AVIJNYRZSA-N
COC(=O)[C@@H]1[C@H](C(=O)N[C@H](C)C2=CC=CC=C2)C11C2=CC=CC=C2C2=CC=CC=C12
C26H23NO3
COC(=O)C1C(C(=O)NC(C)C2=CC=CC=C2)C11C2=CC=CC=C2C2=CC=CC=C12
null
methyl (2S,3R)-2-{[(1R)-1-phenylethyl]carbamoyl}spiro[cyclopropane-1,9'-fluorene]-3-carboxylate
null
null
null
InChI=1S/C17H18F3N3O2/c1-3-5-8-16(17(18,19)20)15(25)22-12-7-6-11(14(21)24)10-13(12)23(16)9-4-2/h3-7,10H,2,8-9H2,1H3,(H2,21,24)(H,22,25)/b5-3+
AQNWEWYBOSEVFX-HWKANZROSA-N
C\C=C\CC1(N(CC=C)C2=CC(=CC=C2NC1=O)C(N)=O)C(F)(F)F
C17H18F3N3O2
CC=CCC1(N(CC=C)C2=CC(=CC=C2NC1=O)C(N)=O)C(F)(F)F
null
3-[(2E)-but-2-en-1-yl]-2-oxo-4-(prop-2-en-1-yl)-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
null
null
null
InChI=1S/C34H53N9O13/c1-3-17(2)27(34(55)56)43-33(54)24(16-46)42-32(53)23(15-45)41-30(51)21(10-12-26(37)48)39-31(52)22(14-44)40-29(50)20(9-11-25(36)47)38-28(49)19(35)13-18-7-5-4-6-8-18/h4-8,17,19-24,27,44-46H,3,9-16,35H2,1-2H3,(H2,36,47)(H2,37,48)(H,38,49)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,43,54)(H,55,56)/t17-,19-,2...
AQNWEXIFMRODCN-LKYYDVMCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O
C34H53N9O13
null
null
(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C29H45N11O9/c30-17(8-10-21(31)41)25(45)40-20(13-16-5-2-1-3-6-16)27(47)37-14-23(43)38-18(9-11-22(32)42)26(46)36-15-24(44)39-19(28(48)49)7-4-12-35-29(33)34/h1-3,5-6,17-20H,4,7-15,30H2,(H2,31,41)(H2,32,42)(H,36,46)(H,37,47)(H,38,43)(H,39,44)(H,40,45)(H,48,49)(H4,33,34,35)/t17-,18-,19-,20-/m0/s1
AQNXAYDLELVGOP-MUGJNUQGSA-N
N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C29H45N11O9
null
null
(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-phenylpropanamido]acetamido}-4-carbamoylbutanamido]acetamido}-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C17H15F2N3O3/c1-16(2,3)25-17(9-20)13-10(8-23-17)4-5-12(19)14(13)24-15-21-6-11(18)7-22-15/h4-7H,8H2,1-3H3
AQNYCOZMAVXWHY-UHFFFAOYSA-N
CC(C)(C)OC1(OCC2=CC=C(F)C(OC3=NC=C(F)C=N3)=C12)C#N
C17H15F2N3O3
null
null
1-(tert-butoxy)-6-fluoro-7-[(5-fluoropyrimidin-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-carbonitrile
null
null
null
InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-14-20(11-12-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1
AQOBRPZTVRCQJR-CEYNDMKZSA-N
CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C
C27H36FN3O4
CCCN1CC(C(CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)OCC1C)C)OC)C
2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
2-fluoro-N-[(3R,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-propyl-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl]benzamide
null
null
null
InChI=1S/C15H18N4O/c1-12-5-4-8-17-14(12)11-19(18(2)3)15(20)13-6-9-16-10-7-13/h4-10H,11H2,1-3H3
AQOHUVLXQKELEF-UHFFFAOYSA-N
CN(C)N(CC1=C(C)C=CC=N1)C(=O)C1=CC=NC=C1
C15H18N4O
null
null
N',N'-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyridine-4-carbohydrazide
null
null
null
InChI=1S/C22H16N8S.BrH/c1-29-13-18(12-25-29)17-9-16-7-14(4-5-19(16)24-11-17)8-20-26-27-22-30(20)28-21(31-22)15-3-2-6-23-10-15;/h2-7,9-13H,8H2,1H3;1H
AQOICNCGZVGVMT-UHFFFAOYSA-N
Br.CN1C=C(C=N1)C1=CC2=C(C=CC(CC3=NN=C4SC(=NN34)C3=CN=CC=C3)=C2)N=C1
C22H17BrN8S
null
null
3-(1-methyl-1H-pyrazol-4-yl)-6-{[6-(pyridin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}quinoline hydrobromide
null
null
null
InChI=1S/C22H28Cl2N4O/c1-16(29)26-20-5-2-17(3-6-20)12-19(25)15-28-10-8-27(9-11-28)14-18-4-7-21(23)22(24)13-18/h2-7,13,19H,8-12,14-15,25H2,1H3,(H,26,29)/t19-/m1/s1
AQOITKRYCJPCKF-LJQANCHMSA-N
CC(=O)NC1=CC=C(C[C@@H](N)CN2CCN(CC3=CC(Cl)=C(Cl)C=C3)CC2)C=C1
C22H28Cl2N4O
CC(=O)NC1=CC=C(CC(N)CN2CCN(CC3=CC(Cl)=C(Cl)C=C3)CC2)C=C1
null
N-{4-[(2R)-2-amino-3-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}propyl]phenyl}acetamide
null
null
null
InChI=1S/C24H23ClF2N4O4S/c1-5-33-22-21(25)17(12-36-22)15-9-14(3)20(10-13(15)2)34-11-16-18(31-24(32)30(4)28-29-31)7-6-8-19(16)35-23(26)27/h6-10,12,23H,5,11H2,1-4H3
AQOJAEDGRIMLRK-UHFFFAOYSA-N
CCOC1=C(Cl)C(=CS1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1C
C24H23ClF2N4O4S
null
null
1-(2-{[4-(4-chloro-5-ethoxythiophen-3-yl)-2,5-dimethylphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H27FN6O8/c34-25-14-23-27(38(20-5-6-20)16-24(30(23)41)33(45)46)15-28(25)37-11-9-36(10-12-37)17-39-26-8-7-21(40(47)48)13-22(26)29(31(39)42)35-19-3-1-18(2-4-19)32(43)44/h1-4,7-8,13-16,20H,5-6,9-12,17H2,(H,43,44)(H,45,46)
AQOKWJNAQNXMCU-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=C1)N=C1C(=O)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C2=CC=C(C=C12)[N](=O)=O
C33H27FN6O8
null
null
7-[4-({3-[(4-carboxyphenyl)imino]-5-nitro-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C18H17ClN4O4S2/c1-28-17-14(19)8-12(9-20-17)29(26,27)22-7-6-11(10-22)23-15-5-3-2-4-13(15)16(21-23)18(24)25/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,25)
AQORJBZKUZRBJJ-UHFFFAOYSA-N
CSC1=NC=C(C=C1Cl)[S](=O)(=O)N1CCC(C1)N1N=C(C(O)=O)C2=CC=CC=C12
C18H17ClN4O4S2
null
null
1-(1-{[5-chloro-6-(methylsulfanyl)pyridin-3-yl]sulfonyl}pyrrolidin-3-yl)-1H-indazole-3-carboxylic acid
null
null
null
InChI=1S/C28H14B2F2O4/c31-21-13-15-23(29-33-25-9-3-4-10-26(25)34-29)19(17-21)7-1-2-8-20-18-22(32)14-16-24(20)30-35-27-11-5-6-12-28(27)36-30/h3-6,9-18H
AQOURVYEHMFWSK-UHFFFAOYSA-N
FC1=CC(C#CC#CC2=C(C=CC(F)=C2)B2OC3=CC=CC=C3O2)=C(C=C1)B1OC2=CC=CC=C2O1
C28H14B2F2O4
null
null
2-(2-{4-[2-(2H-1,3,2-benzodioxaborol-2-yl)-5-fluorophenyl]buta-1,3-diyn-1-yl}-4-fluorophenyl)-2H-1,3,2-benzodioxaborole
null
null
null
InChI=1S/C22H22ClN3O2S2/c23-16-5-3-15(4-6-16)17-13-18(29-21(17)25-9-11-28-12-10-25)20(27)19-14-24-22(30-19)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12H2
AQPACBWXBNWTFA-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=C(SC(=C1)C(=O)C1=CN=C(S1)N1CCCC1)N1CCOCC1
C22H22ClN3O2S2
ClC1=CC=C(C=C1)C1=C(SC(=C1)C(=O)C1=CN=C(S1)N1CCCC1)N1CCOCC1
null
4-[3-(4-chlorophenyl)-5-[2-(pyrrolidin-1-yl)-1,3-thiazole-5-carbonyl]thiophen-2-yl]morpholine
null
null
null
InChI=1S/C24H20ClF7N4O3S/c25-13-5-10-18(17(11-13)23(27,28)29)35-40(38,39)20-4-2-1-3-19(20)34-22(37)16-12-33-36(21(16)24(30,31)32)15-8-6-14(26)7-9-15/h5-12,19-20,35H,1-4H2,(H,34,37)
AQPBGHJHAHCWPL-UHFFFAOYSA-N
C1CCC(C(C1)NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)C(F)(F)F)S(=O)(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F
C24H20ClF7N4O3S
C1CCC(C(C1)NC(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)C(F)(F)F)S(=O)(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F
N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]sulfamoyl]cyclohexyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
N-(2-{[4-chloro-2-(trifluoromethyl)phenyl]sulfamoyl}cyclohexyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H12BrCl2F2N3S/c1-27-17(18(28-2)16-13(23)6-10(20)7-14(16)24)15(19(22)26-27)11-4-3-9(8-25)5-12(11)21/h3-7,18H,1-2H3
AQPBVWBIVVXMQM-UHFFFAOYSA-N
CSC(C1=C(C(Cl)=NN1C)C1=C(Cl)C=C(C=C1)C#N)C1=C(F)C=C(Br)C=C1F
C19H12BrCl2F2N3S
null
null
4-{5-[(4-bromo-2,6-difluorophenyl)(methylsulfanyl)methyl]-3-chloro-1-methyl-1H-pyrazol-4-yl}-3-chlorobenzonitrile
null
null
null
InChI=1S/C8H12N2O3.C2H5NO/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;1-2(3)4/h3-4H2,1-2H3,(H2,9,10,11,12,13);1H3,(H2,3,4)
AQPDOCGIRCVZHN-UHFFFAOYSA-N
CC(N)=O.CCC1(CC)C(=O)NC(=O)NC1=O
C10H17N3O4
null
null
5,5-diethyl-1,3-diazinane-2,4,6-trione; acetamide
null
null
null
InChI=1S/C13H14FNO4/c1-13(2)11(16)10(15-19-13)7-4-5-8(9(14)6-7)12(17)18-3/h4-6,11,16H,1-3H3
AQPDXRKZBNGGNH-UHFFFAOYSA-N
CC1(C(C(=NO1)C2=CC(=C(C=C2)C(=O)OC)F)O)C
C13H14FNO4
CC1(C(C(=NO1)C2=CC(=C(C=C2)C(=O)OC)F)O)C
methyl 2-fluoro-4-(4-hydroxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)benzoate
methyl 2-fluoro-4-(4-hydroxy-5,5-dimethyl-4,5-dihydro-1,2-oxazol-3-yl)benzoate
null
null
null
InChI=1S/C11H11BrN2O/c1-3-9(15)8-5-4-6-14-10(12)7(2)13-11(8)14/h4-6H,3H2,1-2H3
AQPFQRMYJOAOHS-UHFFFAOYSA-N
CCC(=O)C1=CC=CN2C(Br)=C(C)N=C12
C11H11BrN2O
null
null
1-{3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl}propan-1-one
null
null
null
InChI=1S/C28H30N3O7PS/c1-4-37-39(34,38-5-2)26(29-30-40(35,36)22-17-15-20(3)16-18-22)25(19-21-11-7-6-8-12-21)31-27(32)23-13-9-10-14-24(23)28(31)33/h6-18,25,30H,4-5,19H2,1-3H3/b29-26-/t25-/m0/s1
AQPGSHVIWGTEED-DTMNRTBPSA-N
CCO[P](=O)(OCC)C(=N/N[S](=O)(=O)C1=CC=C(C)C=C1)\[C@H](CC1=CC=CC=C1)N1C(=O)C2=CC=CC=C2C1=O
C28H30N3O7PS
CCOP(=O)(OCC)C(=NNS(=O)(=O)C1=CC=C(C)C=C1)C(CC1=CC=CC=C1)N1C(=O)C2=CC=CC=C2C1=O
null
diethyl [(1Z,2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1-[(4-methylbenzenesulfonamido)imino]-3-phenylpropyl]phosphonate
null
null
null
InChI=1S/C11H13N3O/c1-2-7-8-5-3-4-6-9(8)13-10(7)11(15)14-12/h3-6,13H,2,12H2,1H3,(H,14,15)
AQPIPLGWGMCLQA-UHFFFAOYSA-N
CCC1=C(NC2=CC=CC=C21)C(=O)NN
C11H13N3O
CCC1=C(NC2=CC=CC=C21)C(=O)NN
3-ethyl-1H-indole-2-carbohydrazide
3-ethyl-1H-indole-2-carbohydrazide
null
{"gb":1}
null
InChI=1S/C23H22F3N3O3S/c1-30-13-8-9-16-15(12-13)20(14-6-4-5-7-18(14)32-23(24,25)26)29-21(27-16)17-10-11-19(31-2)22(28-17)33-3/h4-7,10-11,13H,8-9,12H2,1-3H3
AQPJZPRCZRVQOW-UHFFFAOYSA-N
COC1CCC2=NC(=NC(=C2C1)C1=C(OC(F)(F)F)C=CC=C1)C1=CC=C(OC)C(SC)=N1
C23H22F3N3O3S
null
null
6-methoxy-2-[5-methoxy-6-(methylsulfanyl)pyridin-2-yl]-4-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C20H22F3N3O3/c1-19(2,3)8-9-28-16(10-24)17-14(20(21,22)23)6-5-7-15(17)29-18-25-11-13(27-4)12-26-18/h5-7,11-12,16H,8-9H2,1-4H3
AQPKXNXMCGZXLA-UHFFFAOYSA-N
COC1=CN=C(OC2=C(C(OCCC(C)(C)C)C#N)C(=CC=C2)C(F)(F)F)N=C1
C20H22F3N3O3
null
null
2-(3,3-dimethylbutoxy)-2-{2-[(5-methoxypyrimidin-2-yl)oxy]-6-(trifluoromethyl)phenyl}acetonitrile
null
null
null
InChI=1S/C30H29F3N2O4/c1-35-13-12-23-22(17-36)26(19-6-4-3-5-7-19)29(20-8-10-21(11-9-20)30(31,32)33)28(23,37)27-24(38-2)14-18(16-34)15-25(27)39-29/h3-11,14-15,22-23,26,35-37H,12-13,17H2,1-2H3/t22-,23-,26+,28+,29-/m0/s1
AQPPTGOUFVQLHK-PUOQHSKASA-N
CNCC[C@H]1[C@H](CO)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CC(=CC(OC)=C3[C@]12O)C#N)C1=CC=C(C=C1)C(F)(F)F
C30H29F3N2O4
null
null
(2R,3S,4S,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[2-(methylamino)ethyl]-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-10-carbonitrile
null
null
null
InChI=1S/C28H23ClN6O/c1-34-18-30-17-26(34)28(36,21-9-12-23(29)13-10-21)22-11-14-25-24(16-22)20(15-27-31-32-33-35(25)27)8-7-19-5-3-2-4-6-19/h2-6,9-18,36H,7-8H2,1H3
AQPRJSAWBAIMIM-UHFFFAOYSA-N
CN1C=NC=C1C(O)(C1=CC=C(Cl)C=C1)C1=CC=C2N3N=NN=C3C=C(CCC3=CC=CC=C3)C2=C1
C28H23ClN6O
CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N5C(=NN=N5)C=C4CCC6=CC=CC=C6)O
(4-chlorophenyl)-(3-methylimidazol-4-yl)-[5-(2-phenylethyl)tetrazolo[1,5-a]quinolin-7-yl]methanol
(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)[5-(2-phenylethyl)-[1,2,3,4]tetrazolo[1,5-a]quinolin-7-yl]methanol
{"alternativeParents":["CHEMONTID:0001253","CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"directParent":"CHEMONTID:0002651","...
{"ep":1}
null
InChI=1S/C33H50N4O5/c1-6-9-11-25-20-34-23-35-31(25)36(14-10-7-2)15-16-37-21-26(24-12-13-28-29(19-24)41-18-17-40-28)30(32(38)39)27(37)22-42-33(4,5)8-3/h12-13,19-20,23,26-27,30H,6-11,14-18,21-22H2,1-5H3,(H,38,39)/t26-,27+,30-/m1/s1
AQPVCHSLKOSMIR-HRHHFINDSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1COC(C)(C)CC)C(O)=O)C1=CC=C2OCCOC2=C1)C1=NC=NC=C1CCCC
C33H50N4O5
null
null
(2R,3R,4S)-1-{2-[butyl(5-butylpyrimidin-4-yl)amino]ethyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[(2-methylbutan-2-yl)oxy]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C24H27ClN2O5/c1-24(14-17-6-4-3-5-7-17)15-30-23(31-16-24)18-8-9-20(25)19(12-18)13-21(26-28-2)22-27-32-11-10-29-22/h3-9,12,23H,10-11,13-16H2,1-2H3/b26-21+
AQPXZMGEEIKQPZ-YYADALCUSA-N
CO\N=C(/CC1=C(Cl)C=CC(=C1)C1OCC(C)(CC2=CC=CC=C2)CO1)C1=NOCCO1
C24H27ClN2O5
null
null
(E)-{2-[5-(5-benzyl-5-methyl-1,3-dioxan-2-yl)-2-chlorophenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylidene}(methoxy)amine
null
null
null
InChI=1S/C21H23ClN2O3/c1-12-7-8-13(14-10-23-24(6)11-14)9-15(12)21(22)17(26)19(2,3)16(25)20(4,5)18(21)27/h7-11H,1-6H3
AQQACWIMULUEDQ-UHFFFAOYSA-N
CN1C=C(C=N1)C1=CC=C(C)C(=C1)C1(Cl)C(=O)C(C)(C)C(=O)C(C)(C)C1=O
C21H23ClN2O3
null
null
2-chloro-4,4,6,6-tetramethyl-2-[2-methyl-5-(1-methyl-1H-pyrazol-4-yl)phenyl]cyclohexane-1,3,5-trione
null
null
null
InChI=1S/C20H14BrNO/c1-13-7-6-10-16(19(13)21)20(23)22-17-11-4-2-8-14(17)15-9-3-5-12-18(15)22/h2-12H,1H3
AQQBLTBTXXPBHS-UHFFFAOYSA-N
CC1=CC=CC(C(=O)N2C3=CC=CC=C3C3=CC=CC=C23)=C1Br
C20H14BrNO
null
null
9-(2-bromo-3-methylbenzoyl)-9H-carbazole
null
null
null
InChI=1S/C19H26N4O2S/c1-19(2,3)25-18(24)22(4)15-8-9-23(12-15)14-6-7-16-13(10-14)11-20-17(21-16)26-5/h6-7,10-11,15H,8-9,12H2,1-5H3/t15-/m1/s1
AQQBPUCHZJFFRZ-OAHLLOKOSA-N
CC(C)(C)OC(=O)N(C)[C@@H]1CCN(C1)C2=CC3=CN=C(N=C3C=C2)SC
C19H26N4O2S
CC(C)(C)OC(=O)N(C)C1CCN(C1)C2=CC3=CN=C(N=C3C=C2)SC
tert-butyl N-methyl-N-[(3R)-1-(2-methylsulfanylquinazolin-6-yl)pyrrolidin-3-yl]carbamate
tert-butyl N-methyl-N-[(3R)-1-[2-(methylsulfanyl)quinazolin-6-yl]pyrrolidin-3-yl]carbamate
null
null
null
InChI=1S/C18H12Cl2F4N2O2/c19-11-5-14(17(20)26-8-11)15(7-25)13(10-2-1-3-12(21)4-10)6-16(27)28-9-18(22,23)24/h1-5,8,13,15H,6,9H2/t13-,15+/m1/s1
AQQDTYRAPLRSOK-UYWMCZCJSA-N
FC1=CC=CC(=C1)[C@@H](CC(=O)OCC(F)(F)F)[C@H](C#N)C1=C(Cl)N=CC(Cl)=C1
C18H12Cl2F4N2O2
null
null
2,2,2-trifluoroethyl (3S,4S)-4-cyano-4-(2,5-dichloropyridin-3-yl)-3-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C29H20N2O3/c32-25-15-24-27-26(20-11-5-2-6-12-20)21(17-31-33-18-19-9-3-1-4-10-19)16-30-29(27)34-28(24)23-14-8-7-13-22(23)25/h1-17,32H,18H2/b31-17+
AQQJSJVKHOXPBT-KBVAKVRCSA-N
OC1=C2C=CC=CC2=C2OC3=NC=C(\C=N\OCC4=CC=CC=C4)C(=C3C2=C1)C1=CC=CC=C1
C29H20N2O3
null
null
13-[(1E)-[(benzyloxy)imino]methyl]-12-phenyl-17-oxa-15-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-ol
null
null
null
InChI=1S/C22H31ClN4O3/c1-30-21(29)27-13-7-22(8-14-27)15-17(25-20(22)28)6-12-26-10-4-16(5-11-26)18-3-2-9-24-19(18)23/h2-3,9,16-17H,4-8,10-15H2,1H3,(H,25,28)
AQQNKIAVWMNFJH-UHFFFAOYSA-N
COC(=O)N1CCC2(CC(CCN3CCC(CC3)C3=C(Cl)N=CC=C3)NC2=O)CC1
C22H31ClN4O3
null
null
methyl 3-{2-[4-(2-chloropyridin-3-yl)piperidin-1-yl]ethyl}-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
null
null
null
InChI=1S/C40H30N6O15S4/c1-60-31-19-28(32(61-2)18-27(31)43-45-36-26-16-24(63(51,52)53)11-7-20(26)8-12-30(36)47)44-46-37-34(65(57,58)59)15-22-14-25(64(54,55)56)17-29(35(22)38(37)48)42-39(49)21-5-9-23(10-6-21)41-40(50)33-4-3-13-62-33/h3-19,47-48H,1-2H3,(H,41,50)(H,42,49)(H,51,52,53)(H,54,55,56)(H,57,58,59)
AQQPSAHADSWBAX-UHFFFAOYSA-N
COC1=CC(N=NC2=C(O)C3=C(C=C(C=C3NC(=O)C3=CC=C(NC(=O)C4=CC=CS4)C=C3)[S](O)(=O)=O)C=C2[S](O)(=O)=O)=C(OC)C=C1N=NC1=C(O)C=CC2=C1C=C(C=C2)[S](O)(=O)=O
C40H30N6O15S4
COC1=CC(N=NC2=C(O)C3=C(C=C(C=C3NC(=O)C3=CC=C(NC(=O)C4=CC=CS4)C=C3)S(O)(=O)=O)C=C2S(O)(=O)=O)=C(OC)C=C1N=NC1=C(O)C=CC2=C1C=C(C=C2)S(O)(=O)=O
null
4-hydroxy-3-(2-{4-[2-(2-hydroxy-7-sulfonaphthalen-1-yl)diazen-1-yl]-2,5-dimethoxyphenyl}diazen-1-yl)-5-[4-(thiophene-2-amido)benzamido]naphthalene-2,7-disulfonic acid
null
null
null
InChI=1S/C18H20N2O.ClH/c1-19(2)12-7-13-20-16-10-5-3-8-14(16)18(21)15-9-4-6-11-17(15)20;/h3-6,8-11H,7,12-13H2,1-2H3;1H
AQQPSIAMDFVZKF-UHFFFAOYSA-N
CN(C)CCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31.Cl
C18H21ClN2O
CN(C)CCCN1C2=CC=CC=C2C(=O)C3=CC=CC=C31.Cl
10-[3-(dimethylamino)propyl]acridin-9-one;hydrochloride
10-[3-(dimethylamino)propyl]-9,10-dihydroacridin-9-one hydrochloride
null
null
null
InChI=1S/C21H23NO2S/c1-4-19(5-2)21(16-13-18-9-7-6-8-10-18)22-25(23,24)20-14-11-17(3)12-15-20/h4-16,19,21-22H,1-2H2,3H3
AQQQLFXSXVMCLW-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC(C=CC1=CC=CC=C1)C(C=C)C=C
C21H23NO2S
null
null
N-(4-ethenyl-1-phenylhexa-1,5-dien-3-yl)-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C15H11F3N2O2S/c1-8-11(10-4-3-6-22-10)12(14(21-2)20-19-8)9-5-7-23-13(9)15(16,17)18/h3-7H,1-2H3
AQQQNWPGZUPTBH-UHFFFAOYSA-N
COC1=C(C2=C(SC=C2)C(F)(F)F)C(C2=CC=CO2)=C(C)N=N1
C15H11F3N2O2S
null
null
4-(furan-2-yl)-6-methoxy-3-methyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyridazine
null
null
null
InChI=1S/C20H17F3N6O.C2HF3O2/c21-20(22,23)9-29-16-5-15(12-6-24-10-26-17(12)11-3-1-2-4-11)25-7-13(16)18-14(19(29)30)8-27-28-18;3-2(4,5)1(6)7/h5-8,10-11H,1-4,9H2,(H,27,28);(H,6,7)
AQQVVUPNODFQRN-UHFFFAOYSA-N
OC(=O)C(F)(F)F.FC(F)(F)CN1C(=O)C2=C(NN=C2)C2=CN=C(C=C12)C1=CN=CN=C1C1CCCC1
C22H18F6N6O3
null
null
7-(4-cyclopentylpyrimidin-5-yl)-5-(2,2,2-trifluoroethyl)-1H,4H,5H-pyrazolo[4,3-c]1,6-naphthyridin-4-one; trifluoroacetic acid
null
null
null
InChI=1S/C19H15F6N5O/c1-28-17(22)14(16(27-28)19(23,24)25)18(31)29(12-3-4-12)9-10-7-11(20)8-13(15(10)21)30-6-2-5-26-30/h2,5-8,12H,3-4,9H2,1H3
AQQWILQODLYCAL-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=C(F)C(=CC(F)=C2)N2C=CC=N2)C2CC2)=C1F)C(F)(F)F
C19H15F6N5O
null
null
N-cyclopropyl-N-{[2,5-difluoro-3-(1H-pyrazol-1-yl)phenyl]methyl}-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H24N2O2/c1-20(2,3)16-12-11-15(17(22-16)21(4,5)6)23-18(24)13-9-7-8-10-14(13)19(23)25/h7-12H,1-6H3
AQQZEHXXNOKPII-UHFFFAOYSA-N
CC(C)(C)C1=NC(=C(C=C1)N1C(=O)C2=CC=CC=C2C1=O)C(C)(C)C
C21H24N2O2
null
null
2-(2,6-di-tert-butylpyridin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C20H18ClN5O4S/c1-25-20(27)26(24-23-25)16-6-4-5-15(21)14(16)11-29-13-9-7-12(8-10-13)17-18(31-3)22-19(28-2)30-17/h4-10H,11H2,1-3H3
AQRFBGVKGQCYNG-UHFFFAOYSA-N
COC1=NC(SC)=C(O1)C1=CC=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C=C1
C20H18ClN5O4S
null
null
1-[3-chloro-2-({4-[2-methoxy-4-(methylsulfanyl)-1,3-oxazol-5-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H27N5O3S/c1-7-19-23(32-16(4)25-19)17-11-15(3)21(12-14(17)2)31-13-18-20(9-8-10-22(18)33-6)29-24(30)28(5)26-27-29/h8-12H,7,13H2,1-6H3
AQRIYQJPUNAHPI-UHFFFAOYSA-N
CCC1=C(OC(C)=N1)C1=CC(C)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1C
C24H27N5O3S
null
null
1-(2-{[4-(4-ethyl-2-methyl-1,3-oxazol-5-yl)-2,5-dimethylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H25N7O5/c1-28(18-5-3-2-4-6-18)20(31)21(35-22(32)19-11-25-8-9-26-19)30-16-34-15-29(23(30)27-14-24)12-17-7-10-33-13-17/h2-6,8-9,11,17,21H,7,10,12-13,15-16H2,1H3/b27-23+
AQRJSWVUMHIYKD-SLEBQGDGSA-N
CN(C(=O)C(OC(=O)C1=NC=CN=C1)N1COCN(CC2CCOC2)\C1=N/C#N)C1=CC=CC=C1
C23H25N7O5
null
null
[(4E)-4-(cyanoimino)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinan-3-yl][methyl(phenyl)carbamoyl]methyl pyrazine-2-carboxylate
null
null
null
InChI=1S/C30H22N2O/c33-30-27(21-11-3-1-4-12-21)20-28(31-32(30)24-15-5-2-6-16-24)29-25-17-9-7-13-22(25)19-23-14-8-10-18-26(23)29/h1-19,27H,20H2
AQRWBNICRXQPOD-UHFFFAOYSA-N
O=C1C(CC(=NN1C1=CC=CC=C1)C1=C2C=CC=CC2=CC2=C1C=CC=C2)C1=CC=CC=C1
C30H22N2O
null
null
6-(anthracen-9-yl)-2,4-diphenyl-2,3,4,5-tetrahydropyridazin-3-one
null
null
null
InChI=1S/C20H18ClFN8O3/c1-11-5-4-6-16(29-20(32)28(3)26-27-29)14(11)10-33-18-8-17(22)30(25-18)19-15(21)7-13(9-23-19)24-12(2)31/h4-9H,10H2,1-3H3,(H,24,31)
AQRWMDKRVKKOMO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(F)=C2)C2=C(Cl)C=C(NC(C)=O)C=N2)C(C)=CC=C1
C20H18ClFN8O3
null
null
N-[5-chloro-6-(5-fluoro-3-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridin-3-yl]acetamide
null
null
null
InChI=1S/C25H23Cl2N5OS/c1-14-32(21-19(26)4-3-5-20(21)27)23(33)17-11-28-24(30-22(17)34-14)29-16-6-7-18-15(10-16)12-31(2)13-25(18)8-9-25/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,28,29,30)
AQRYHTAIWIFAIX-UHFFFAOYSA-N
CC1N(C(=O)C2=CN=C(N=C2S1)NC3=CC4=C(C=C3)C5(CC5)CN(C4)C)C6=C(C=CC=C6Cl)Cl
C25H23Cl2N5OS
CC1N(C(=O)C2=CN=C(N=C2S1)NC3=CC4=C(C=C3)C5(CC5)CN(C4)C)C6=C(C=CC=C6Cl)Cl
3-(2,6-dichlorophenyl)-2-methyl-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
3-(2,6-dichlorophenyl)-2-methyl-7-({2'-methyl-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinolin]-7'-yl}amino)-2H,3H,4H-pyrimido[5,4-e][1,3]thiazin-4-one
null
null
null
InChI=1S/C34H59N13O14S/c1-15(2)25(46-29(56)21(14-62)45-26(53)16(35)11-48)31(58)44-20(13-50)28(55)43-19(12-49)27(54)40-10-24(52)41-17(5-3-7-39-34(37)38)32(59)47-8-4-6-22(47)30(57)42-18(33(60)61)9-23(36)51/h15-22,25,48-50,62H,3-14,35H2,1-2H3,(H2,36,51)(H,40,54)(H,41,52)(H,42,57)(H,43,55)(H,44,58)(H,45,53)(H,46,56)(H,60,6...
AQSCMFSRJKUWLQ-OGFQRHRDSA-N
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(O)=O
C34H59N13O14S
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]acetamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C15H13ClF3N3OS/c1-10(24-15(17,18)19)14(23)21-13-4-2-3-7-22(13)9-11-5-6-12(16)20-8-11/h2-8,10H,9H2,1H3
AQSKGUZGPHXSJY-UHFFFAOYSA-N
CC(SC(F)(F)F)C(=O)N=C1C=CC=CN1CC1=CN=C(Cl)C=C1
C15H13ClF3N3OS
null
null
N-{1-[(6-chloropyridin-3-yl)methyl]-1,2-dihydropyridin-2-ylidene}-2-[(trifluoromethyl)sulfanyl]propanamide
null
null
null
InChI=1S/C23H22F7N5O3/c1-11-16(10-35(31-11)23(28,29)30)15-8-14(37-3)7-12(18(15)38-4)9-34(13-5-6-13)21(36)17-19(22(25,26)27)32-33(2)20(17)24/h7-8,10,13H,5-6,9H2,1-4H3
AQSMZNFOXWTSCI-UHFFFAOYSA-N
COC1=CC(C2=CN(N=C2C)C(F)(F)F)=C(OC)C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)(F)F)=C1
C23H22F7N5O3
null
null
N-cyclopropyl-N-({2,5-dimethoxy-3-[3-methyl-1-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}methyl)-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C19H26N4O/c1-13(2)22-10-4-5-14(8-11-22)18-21-16-7-3-6-15-17(16)23(18)12-9-20-19(15)24/h3,6-7,13-14H,4-5,8-12H2,1-2H3,(H,20,24)
AQSPEUIMMKASGY-UHFFFAOYSA-N
CC(C)N1CCCC(CC1)C1=NC2=CC=CC3=C2N1CCNC3=O
C19H26N4O
null
null
2-[1-(propan-2-yl)azepan-4-yl]-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C25H23NO4S/c27-26(28)25(20-10-16-22-12-4-1-5-13-22,21-11-17-23-14-6-2-7-15-23)31(29,30)24-18-8-3-9-19-24/h1-19H,20-21H2/b16-10+,17-11+
AQSXXOCRSIOQIM-OTYYAQKOSA-N
O=[N](=O)C(C\C=C\C1=CC=CC=C1)(C\C=C\C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C25H23NO4S
O=N(=O)C(CC=CC1=CC=CC=C1)(CC=CC1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1
[(1E,6E)-4-(benzenesulfonyl)-4-nitro-7-phenylhepta-1,6-dienyl]benzene
[(1E,6E)-4-(benzenesulfonyl)-4-nitro-7-phenylhepta-1,6-dien-1-yl]benzene
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0000037","CHEMONTID:0000505","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002651","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C21H18F3NO4/c22-21(23,24)29-14-10-8-13(9-11-14)18-7-3-4-15(28-18)12-25-19(26)16-5-1-2-6-17(16)20(25)27/h1-2,5-6,8-11,15,18H,3-4,7,12H2/t15-,18+/m0/s1
AQSYLNWINLECJV-MAUKXSAKSA-N
FC(F)(F)OC1=CC=C(C=C1)[C@H]1CCC[C@@H](CN2C(=O)C3=CC=CC=C3C2=O)O1
C21H18F3NO4
null
null
2-{[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C16H22BrN5O/c1-22(23-9-8-18)13-6-4-12(5-7-13)21-16-14(17)15(11-2-3-11)19-10-20-16/h10-13H,2-7,9H2,1H3,(H,19,20,21)
AQSZAXUVHGXDOZ-UHFFFAOYSA-N
CN(OCC#N)C1CCC(CC1)NC1=C(Br)C(=NC=N1)C1CC1
C16H22BrN5O
CN(OCC#N)C1CCC(CC1)NC1=C(Br)C(=NC=N1)C1CC1
null
2-[({4-[(5-bromo-6-cyclopropylpyrimidin-4-yl)amino]cyclohexyl}(methyl)amino)oxy]acetonitrile
null
null
null
InChI=1S/C25H30ClN7O/c1-18-17-29-25(30-22-6-3-5-21(26)16-22)31-24(18)20-7-9-28-23(15-20)27-8-4-10-32-11-13-33(14-12-32)19(2)34/h3,5-7,9,15-17H,4,8,10-14H2,1-2H3,(H,27,28)(H,29,30,31)
AQSZVLXOQOMZCP-UHFFFAOYSA-N
CC(=O)N1CCN(CCCNC2=CC(=CC=N2)C2=NC(NC3=CC(Cl)=CC=C3)=NC=C2C)CC1
C25H30ClN7O
null
null
1-(4-{3-[(4-{2-[(3-chlorophenyl)amino]-5-methylpyrimidin-4-yl}pyridin-2-yl)amino]propyl}piperazin-1-yl)ethan-1-one
null
null
null
InChI=1S/C27H26F2N2O/c28-25-10-11-26(29)22(13-25)14-30-15-23-17-31(18-24(23)16-30)27(32)12-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-11,13,23-24H,12,14-18H2
AQTAPJFVXMRBQK-UHFFFAOYSA-N
FC1=CC(CN2CC3CN(CC3C2)C(=O)CC2=CC=C(C=C2)C2=CC=CC=C2)=C(F)C=C1
C27H26F2N2O
FC1=CC(CN2CC3CN(CC3C2)C(=O)CC2=CC=C(C=C2)C2=CC=CC=C2)=C(F)C=C1
null
2-{[1,1'-biphenyl]-4-yl}-1-{5-[(2,5-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}ethan-1-one
null
null
null
InChI=1S/C120H210N34O38S3/c1-16-62(8)92(113(185)141-72(30-21-24-44-123)107(179)152-96(67(13)159)118(190)154-47-27-33-84(154)117(189)153-46-26-32-83(153)112(184)145-79(56-155)101(173)132-55-89(164)135-71(31-25-45-128-120(126)127)103(175)138-69(28-19-22-42-121)99(171)130-52-86(161)129-53-87(162)136-80(57-156)110(182)143-...
AQTJDGZMJXJHAS-KLKAEIIDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H...
C120H210N34O38S3
null
null
(4S)-4-{[(1S)-1-{[(1S,2R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(2S,3R)-1-[(2S)-2-[(2S)-2-{[(1S)-1-[({[(1S)-1-{[(1S)-5-amino-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}meth...
null
null
null
InChI=1S/C27H24F3NS2/c1-18-6-5-7-19(2)26(18)32-15-14-25(31-23-12-10-22(11-13-23)27(28,29)30)33-24-16-20-8-3-4-9-21(20)17-24/h3-15,24H,16-17H2,1-2H3/b15-14+,31-25?
AQTLHNWTNVRXGI-PCSWQTRHSA-N
CC1=CC=CC(C)=C1S\C=C\C(SC1CC2=CC=CC=C2C1)=NC1=CC=C(C=C1)C(F)(F)F
C27H24F3NS2
null
null
(2E)-1-(2,3-dihydro-1H-inden-2-ylsulfanyl)-3-[(2,6-dimethylphenyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C8H7O4.Na/c9-2-3-6-4(12-8(3)10)1-5-7(6)11-5;/h2,4-7H,1H2;/q-1;+1
AQTOALHTIWSNQZ-UHFFFAOYSA-N
[Na+].O=C[C-]1C2C3OC3CC2OC1=O
C8H7NaO4
null
null
sodium 9-formyl-8-oxo-3,7-dioxatricyclo[4.3.0.0²,⁴]nonan-9-ide
null
null
null
InChI=1S/C36H34BrClN2O2/c1-42-35-32(22-28-21-29(37)14-17-33(28)39-35)34(27-12-15-30(38)16-13-27)36(41)18-19-40(24-26-10-6-3-7-11-26)31(23-36)20-25-8-4-2-5-9-25/h2-17,21-22,31,34,41H,18-20,23-24H2,1H3/t31-,34?,36-/m1/s1
AQTPLPMAPQTRBP-UWMPKKDWSA-N
COC1=NC2=C(C=C(Br)C=C2)C=C1C(C1=CC=C(Cl)C=C1)[C@@]1(O)CCN(CC2=CC=CC=C2)[C@H](CC2=CC=CC=C2)C1
C36H34BrClN2O2
null
null
(2R,4R)-1,2-dibenzyl-4-[(6-bromo-2-methoxyquinolin-3-yl)(4-chlorophenyl)methyl]piperidin-4-ol
null
null
null
InChI=1S/C27H30N6O4/c1-3-32-23(11-14-30-32)37-26(35)22-16-29-24(21-9-5-4-7-19(21)15-28)33(25(22)34)20-8-6-12-27(13-10-20)31-18(2)17-36-27/h4-5,7,9,11,14,16,18,20,31H,3,6,8,10,12-13,17H2,1-2H3
AQTYIZNRPICAEF-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C2CCCC3(CC2)NC(C)CO3)C1=O)C1=C(C=CC=C1)C#N
C27H30N6O4
null
null
1-ethyl-1H-pyrazol-5-yl 2-(2-cyanophenyl)-1-{3-methyl-1-oxa-4-azaspiro[4.6]undecan-8-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C24H24N2O7/c1-13-14(2)22-20(11-21(13)31-18-7-5-17(6-8-18)26(28)29)23(15(3)16(4)25-22)33-24(27)32-19-9-10-30-12-19/h5-8,11,19H,9-10,12H2,1-4H3
AQUDPNPXOOKFDI-UHFFFAOYSA-N
CC1=NC2=C(C=C(OC3=CC=C(C=C3)[N](=O)=O)C(C)=C2C)C(OC(=O)OC2CCOC2)=C1C
C24H24N2O7
null
null
oxolan-3-yl 2,3,7,8-tetramethyl-6-(4-nitrophenoxy)quinolin-4-yl carbonate
null
null
null
InChI=1S/C13H17NO7/c1-19-13(8-15)11(16)6-12(21-13)20-7-9-4-2-3-5-10(9)14(17)18/h2-5,11-12,15-16H,6-8H2,1H3/t11-,12+,13+/m0/s1
AQUFAYCOABBYEI-YNEHKIRRSA-N
CO[C@]1([C@H](C[C@@H](O1)OCC2=CC=CC=C2[N+](=O)[O-])O)CO
C13H17NO7
COC1(C(CC(O1)OCC2=CC=CC=C2[N+](=O)[O-])O)CO
(2R,3S,5R)-2-(hydroxymethyl)-2-methoxy-5-[(2-nitrophenyl)methoxy]oxolan-3-ol
(2R,3S,5R)-2-(hydroxymethyl)-2-methoxy-5-[(2-nitrophenyl)methoxy]oxolan-3-ol
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0004472","CHEMONTID:0001540","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0001508","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/2C27H31N2.C16H19N2.Ir/c2*1-8-27(9-2)24-22(16(3)4)28-25-19-13-11-10-12-18(19)21-17(5)14-15-20(26(27,6)7)23(21)29(24)25;1-11-10-17-18-13-9-7-6-8-12(13)15(2,3)16(4,5)14(11)18;/h2*10-12,14-16H,8-9H2,1-7H3;6-8,10H,1-5H3;/q3*-1;+3/i2*5D3;;
AQUFBDAADAMIRH-LDEKBQICSA-N
[2H]C([2H])([2H])C1=C2C3=C4C5=[N](C(C(C)C)=C6N5C2=C(C=C1)C(C)(C)C6(CC)CC)[Ir+3]12([C-]5=CC=CC6=C5N5C(=C(C)C=[N]15)C(C)(C)C6(C)C)([C-]4=CC=C3)[C-]1=CC=CC3=C1C1=[N]2C(C(C)C)=C2N1C1=C(C=CC(=C31)C([2H])([2H])[2H])C(C)(C)C2(CC)CC
C70H81IrN6
null
null
null
null
null
null
InChI=1S/C27H27N3O5/c1-17(2)15-25(26(31)28-18-11-13-19(14-12-18)30(33)34)29-27(32)35-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,32)/t25-/m0/s1
AQUFSAXSWZYMCM-VWLOTQADSA-N
CC(C)C[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)NC1=CC=C(C=C1)[N](=O)=O
C27H27N3O5
CC(C)CC(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(=O)NC1=CC=C(C=C1)N(=O)=O
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamate
(9H-fluoren-9-yl)methyl N-[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamate
null
null
null
InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-19,21-22,25-32,34H,13-14,20,23-24H2,1-10H3
AQUGAIXUCCPEFP-UHFFFAOYSA-N
CC(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
C40H58
CC(C)CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26-dodecaene
2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26-dodecaene
{"alternativeparents":["CHEMONTID:0004622","CHEMONTID:0004476","CHEMONTID:0002839"],"class":"CHEMONTID:0000259","directparent":"CHEMONTID:0001411","intermediatenodes":["CHEMONTID:0001277"],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001554","substituents":["Ca...
null
null
InChI=1S/C23H22BrNO4/c1-4-13-23(21(26)28-2,22(27)29-3)14-18-17-7-5-6-8-19(17)25-20(18)15-9-11-16(24)12-10-15/h4-12,25H,1,13-14H2,2-3H3
AQUGLZHKCWHIHB-UHFFFAOYSA-N
COC(=O)C(CC=C)(CC1=C(NC2=CC=CC=C12)C1=CC=C(Br)C=C1)C(=O)OC
C23H22BrNO4
COC(=O)C(CC=C)(CC1=C(NC2=CC=CC=C12)C1=CC=C(Br)C=C1)C(=O)OC
null
1,3-dimethyl 2-{[2-(4-bromophenyl)-1H-indol-3-yl]methyl}-2-(prop-2-en-1-yl)propanedioate
null
null
null
InChI=1S/C24H21F4N5O2S/c1-13(2)15-6-4-14(5-7-15)10-19-31-32-23(35-19)30-22(34)17-8-9-18(24(26,27)28)21(20(17)25)36-16-11-29-33(3)12-16/h4-9,11-13H,10H2,1-3H3,(H,30,32,34)
AQUHZFAFHJJONC-UHFFFAOYSA-N
CC(C)C1=CC=C(CC2=NN=C(NC(=O)C3=C(F)C(SC4=CN(C)N=C4)=C(C=C3)C(F)(F)F)O2)C=C1
C24H21F4N5O2S
CC(C)C1=CC=C(CC2=NN=C(NC(=O)C3=C(F)C(SC4=CN(C)N=C4)=C(C=C3)C(F)(F)F)O2)C=C1
null
2-fluoro-3-[(1-methyl-1H-pyrazol-4-yl)sulfanyl]-N-(5-{[4-(propan-2-yl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C27H21Cl2F6N5O5S2/c1-25(2,3)23(42)46-22(21(41)39(4)14-8-6-5-7-9-14)45-24(43)37-20-19(47(44)27(33,34)35)17(12-36)38-40(20)18-15(28)10-13(11-16(18)29)26(30,31)32/h5-11,22H,1-4H3,(H,37,43)
AQUKGCOMRFAFFW-UHFFFAOYSA-N
CN(C(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)[S](=O)C(F)(F)F)SC(=O)C(C)(C)C)C1=CC=CC=C1
C27H21Cl2F6N5O5S2
null
null
[(2,2-dimethylpropanoyl)sulfanyl][methyl(phenyl)carbamoyl]methyl N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carbamate
null
null
null
InChI=1S/C15H22BN6.C4H5.Ir.H/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-4-2;;/h7-9,16H,1-6H3;3H,1-2H2;;/q2*-1;+2;
AQUNDDKLFHIBEN-UHFFFAOYSA-N
[H-][B+3]12[N-]3C(C)=CC(C)=[N]3[Ir+3]34([H-])([CH2-][CH]3=[C]4=C)([N]3=C(C)C=C(C)[N-]13)[N]1=C(C)C=C(C)[N-]21
C19H28BIrN6
[H-][B+3]12[N-]3C(C)=CC(C)=[N]3[Ir+3]34([H-])([CH2-][CH]3=[C]4=C)([N]3=C(C)C=C(C)[N-]13)[N]1=C(C)C=C(C)[N-]21
null
null
null
null
null
InChI=1S/C25H27Br2Cl2NO5/c1-16(2)24(31)30(3)15-17-5-7-18(8-6-17)25(32)35-11-4-10-34-23-20(28)13-19(14-21(23)29)33-12-9-22(26)27/h5-9,13-14,16H,4,10-12,15H2,1-3H3
AQUOLCVPCJSVCI-UHFFFAOYSA-N
CC(C)C(=O)N(C)CC1=CC=C(C=C1)C(=O)OCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C25H27Br2Cl2NO5
CC(C)C(=O)N(C)CC1=CC=C(C=C1)C(=O)OCCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
null
3-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}propyl 4-[(N,2-dimethylpropanamido)methyl]benzoate
null
null
null
InChI=1S/C54H35NO/c1-4-17-36(18-5-1)39-31-33-50(44-26-13-10-23-41(39)44)55(51-34-32-40(37-19-6-2-7-20-37)42-24-11-14-27-45(42)51)52-30-16-29-47-49-35-48(38-21-8-3-9-22-38)43-25-12-15-28-46(43)53(49)56-54(47)52/h1-35H
AQUOTSXIOOVULI-UHFFFAOYSA-N
O1C2=C(C=CC=C2C2=CC(C3=CC=CC=C3)=C3C=CC=CC3=C12)N(C1=CC=C(C2=CC=CC=C2)C2=C1C=CC=C2)C1=CC=C(C2=CC=CC=C2)C2=C1C=CC=C2
C54H35NO
null
null
8-phenyl-N,N-bis(4-phenylnaphthalen-1-yl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-amine
null
null
null
InChI=1S/C18H21IO3/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2
AQURODLJUGKPQU-UHFFFAOYSA-N
OC(COCC1=CC=CC=C1)C(I)COCC1=CC=CC=C1
C18H21IO3
null
null
3-(benzyloxy)-1-[(benzyloxy)methyl]-1-iodopropan-2-ol
null
null
null
InChI=1S/C23H18ClN3O4/c1-15-22(27(29)30)11-17(14-26-15)21(13-25)20(16-6-5-7-18(24)10-16)12-23(28)31-19-8-3-2-4-9-19/h2-11,14,20-21H,12H2,1H3/t20-,21-/m0/s1
AQURWATVJMVFMH-SFTDATJTSA-N
CC1=NC=C(C=C1[N](=O)=O)[C@H](C#N)[C@@H](CC(=O)OC1=CC=CC=C1)C1=CC(Cl)=CC=C1
C23H18ClN3O4
null
null
phenyl (3R,4R)-3-(3-chlorophenyl)-4-cyano-4-(6-methyl-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C35H19F9NO5PS/c36-33(37,38)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(39,40)41)32(30)50-51(46,49-31(27)29)45-52(47,48)35(42,43)44/h1-18H,(H,45,46)
AQUSPPUKRGDGAJ-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=CC2=CC=CC=C2C2=C1O[P](=O)(N[S](=O)(=O)C(F)(F)F)OC1=C2C2=CC=CC=C2C=C1C1=CC=C(C=C1)C(F)(F)F
C35H19F9NO5PS
FC(F)(F)C1=CC=C(C=C1)C1=CC2=CC=CC=C2C2=C1OP(=O)(NS(=O)(=O)C(F)(F)F)OC1=C2C2=CC=CC=C2C=C1C1=CC=C(C=C1)C(F)(F)F
1,1,1-trifluoro-N-[13-oxo-10,16-bis[4-(trifluoromethyl)phenyl]-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]methanesulfonamide
1,1,1-trifluoro-N-{13-oxo-10,16-bis[4-(trifluoromethyl)phenyl]-12,14-dioxa-13λ⁵-phosphapentacyclo[13.8.0.0²,¹¹.0³,⁸.0¹⁸,²³]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl}methanesulfonamide
null
null
null
InChI=1S/C20H22O5/c1-23-20(22)18-11-10-16(7-2-4-12-21)17(15-18)8-6-14-25-19-9-3-5-13-24-19/h10-11,15,19,21H,3-5,9,12-14H2,1H3
AQUXUGJSUPQSJP-UHFFFAOYSA-N
COC(=O)C1=CC(C#CCOC2CCCCO2)=C(C=C1)C#CCCO
C20H22O5
null
null
methyl 4-(4-hydroxybut-1-yn-1-yl)-3-[3-(oxan-2-yloxy)prop-1-yn-1-yl]benzoate
null
null
null
InChI=1S/C18H16O4/c1-22-15-9-12-5-6-13(18(21)17(12)16(20)10-15)7-11-3-2-4-14(19)8-11/h2-4,7-10,19-20H,5-6H2,1H3
AQVAYQOFGFFOHY-UHFFFAOYSA-N
COC1=CC(O)=C2C(=O)C(CCC2=C1)=CC1=CC(O)=CC=C1
C18H16O4
null
null
8-hydroxy-2-[(3-hydroxyphenyl)methylidene]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
null
null
null
InChI=1S/C15H16N2OS/c1-11(18)17(13-5-3-12(16)4-6-13)14-7-9-15(19-2)10-8-14/h3-10H,16H2,1-2H3
AQVFESDSSDPRTC-UHFFFAOYSA-N
CSC1=CC=C(C=C1)N(C(C)=O)C1=CC=C(N)C=C1
C15H16N2OS
null
null
N-(4-aminophenyl)-N-[4-(methylsulfanyl)phenyl]acetamide
null
null
null
InChI=1S/C21H19F4IN2O5/c1-21(2,3)33-20(30)32-16-15(18(29)28(4)27-17(16)26)14-11-7-9(22)8-12(23)10(11)5-6-13(14)31-19(24)25/h7-8,19H,5-6H2,1-4H3
AQVGUNHIOWCJRA-UHFFFAOYSA-N
CN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(CCC2=C(F)C=C(F)C=C12)OC(F)F
C21H19F4IN2O5
CN1N=C(I)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(CCC2=C(F)C=C(F)C=C12)OC(F)F
null
tert-butyl 5-[2-(difluoromethoxy)-5,7-difluoro-3,4-dihydronaphthalen-1-yl]-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C15H11Cl2F4N3O3/c1-7-10(15(19,20)21)23(2)14(26)24(13(7)25)11-9(18)6-8(17)12(22-11)27-5-3-4-16/h3-4,6H,5H2,1-2H3
AQVLRWSACUOVSJ-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C(C)=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OCC=CCl)=N1
C15H11Cl2F4N3O3
null
null
3-{5-chloro-6-[(3-chloroprop-2-en-1-yl)oxy]-3-fluoropyridin-2-yl}-1,5-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C26H34N4O5/c1-7-17-34-29-25(20-13-15-22(16-14-20)35-19(3)4)23(8-2)28-27-18-21-11-9-10-12-24(21)30(33-6)26(31)32-5/h9-16,18-19H,7-8,17H2,1-6H3/b27-18+,28-23+,29-25+
AQVQQWDRUYQRNM-YEIMXOGKSA-N
CCCO\N=C(\C(\CC)=N\N=C\C1=C(C=CC=C1)N(OC)C(=O)OC)/C1=CC=C(OC(C)C)C=C1
C26H34N4O5
CCCON=C(C(CC)=NN=CC1=C(C=CC=C1)N(OC)C(=O)OC)C1=CC=C(OC(C)C)C=C1
null
methyl N-methoxy-N-{2-[(1E)-[(E)-2-[(1E)-1-[4-(propan-2-yloxy)phenyl]-1-(propoxyimino)butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}carbamate
null
null
null
InChI=1S/C17H18F3N3O4/c1-4-5-15(26)27-16-9(2)6-14(25)23(16)13-7-11(17(18,19)20)12(8-21-13)22-10(3)24/h6-8,16H,4-5H2,1-3H3,(H,22,24)
AQVRWRXNMVWVBO-UHFFFAOYSA-N
CCCC(=O)OC1N(C(=O)C=C1C)C1=CC(=C(NC(C)=O)C=N1)C(F)(F)F
C17H18F3N3O4
null
null
1-[5-acetamido-4-(trifluoromethyl)pyridin-2-yl]-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl butanoate
null
null
null
InChI=1S/C26H23N11O3/c1-2-29-13-19-30-10-11-35(19)16-6-8-17(9-7-16)36-14-31-20-21(23(27)38)34-37(22(20)25(36)39)18-5-3-4-15(12-18)24-32-33-26(28)40-24/h3-12,14,29H,2,13H2,1H3,(H2,27,38)(H2,28,33)
AQWAGBNRHUYGAV-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=CC=C(C=C1)N1C=NC2=C(N(N=C2C(N)=O)C2=CC(=CC=C2)C2=NN=C(N)O2)C1=O
C26H23N11O3
null
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-(4-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}phenyl)-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidine-3-carboxamide
null
null
null
InChI=1S/C53H35N3O/c1-52(2)46-28-24-32-14-6-7-17-36(32)48(46)41-31-35(26-29-47(41)57-52)51-55-49(33-15-4-3-5-16-33)54-50(56-51)34-25-27-45-40(30-34)39-20-10-13-23-44(39)53(45)42-21-11-8-18-37(42)38-19-9-12-22-43(38)53/h3-31H,1-2H3
AQWAHHNXDCWSJZ-UHFFFAOYSA-N
CC1(C)OC2=CC=C(C=C2C2=C1C=CC1=CC=CC=C21)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12
C53H35N3O
null
null
2-{6,6-dimethyl-6H-naphtho[2,1-c]chromen-2-yl}-4-phenyl-6-{9,9'-spirobi[fluoren]-3-yl}-1,3,5-triazine
null
null
null
InChI=1S/C34H32FN5O3/c1-5-24-11-8-12-25(19-24)21-43-36-33(27-14-7-10-23(3)18-27)28-16-17-32(30(35)20-28)42-22-29-26(6-2)13-9-15-31(29)40-34(41)39(4)37-38-40/h5,7-20H,1,6,21-22H2,2-4H3
AQWCMGFLBGUGBK-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C(=NOCC1=CC(C=C)=CC=C1)C1=CC(C)=CC=C1
C34H32FN5O3
null
null
1-(2-{[4-({[(3-ethenylphenyl)methoxy]imino}(3-methylphenyl)methyl)-2-fluorophenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13F3O2/c16-15(17,18)12-8-6-11(7-9-12)14(20)13(19)10-4-2-1-3-5-10/h1-9,13-14,19-20H/t13-,14+/m0/s1
AQWCXZSVGMSSCD-UONOGXRCSA-N
O[C@H]([C@H](O)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
C15H13F3O2
OC(C(O)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
null
(1S,2R)-1-phenyl-2-[4-(trifluoromethyl)phenyl]ethane-1,2-diol
null
null
null
InChI=1S/C42H69N13O20/c1-5-17(2)32(41(73)52-23(13-28(46)58)38(70)51-24(14-30(61)62)39(71)53-25(42(74)75)15-31(63)64)55-37(69)21(8-6-7-11-43)50-40(72)26(16-56)54-34(66)19(4)48-36(68)22(9-10-27(45)57)49-33(65)18(3)47-35(67)20(44)12-29(59)60/h17-26,32,56H,5-16,43-44H2,1-4H3,(H2,45,57)(H2,46,58)(H,47,67)(H,48,68)(H,49,65)(...
AQWDRSZOVODWES-MXJGZPRXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O
C42H69N13O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carbamoylbutanamido]propanamido]-3-hydroxypropanamido]hexanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]butanedioic acid
null
null
null
InChI=1S/C19H15ClF3N3O2S/c1-11-3-9-14(10-4-11)26-17(19(21,22)23)24-25-18(26)29-15(16(27)28-2)12-5-7-13(20)8-6-12/h3-10,15H,1-2H3
AQWJEUSYDJUOQB-UHFFFAOYSA-N
COC(=O)C(SC1=NN=C(N1C1=CC=C(C)C=C1)C(F)(F)F)C1=CC=C(Cl)C=C1
C19H15ClF3N3O2S
null
null
methyl 2-(4-chlorophenyl)-2-{[4-(4-methylphenyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
null
null
null