Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C16H13FO4.C6H15N.Li/c1-9-4-2-7-12(10-5-3-6-11(17)8-10)13(9)14(15(18)19)16(20)21;1-4-7(5-2)6-3;/h2-8,14H,1H3,(H,18,19)(H,20,21);4-6H2,1-3H3;
ATQYPJCNZRJTRO-UHFFFAOYSA-N
[Li].CCN(CC)CC.CC1=CC=CC(C2=CC(F)=CC=C2)=C1C(C(O)=O)C(O)=O
C22H28FLiNO4
null
null
2-{3'-fluoro-3-methyl-[1,1'-biphenyl]-2-yl}propanedioic acid triethylamine lithium
null
null
null
InChI=1S/C23H21Cl2N7O5S/c24-14-2-1-3-15(25)19(14)38(36,37)32-16(23(34)35)10-27-22(33)13-7-4-12(5-8-13)6-9-17-30-20(26)18-21(31-17)29-11-28-18/h1-5,7-8,11,16,32H,6,9-10H2,(H,27,33)(H,34,35)(H3,26,28,29,30,31)/t16-/m0/s1
ATQZARZFFFDDSB-INIZCTEOSA-N
NC1=C2NC=NC2=NC(CCC2=CC=C(C=C2)C(=O)NC[C@H](N[S](=O)(=O)C2=C(Cl)C=CC=C2Cl)C(O)=O)=N1
C23H21Cl2N7O5S
NC1=C2NC=NC2=NC(CCC2=CC=C(C=C2)C(=O)NCC(NS(=O)(=O)C2=C(Cl)C=CC=C2Cl)C(O)=O)=N1
null
(2S)-3-({4-[2-(6-amino-7H-purin-2-yl)ethyl]phenyl}formamido)-2-(2,6-dichlorobenzenesulfonamido)propanoic acid
null
null
null
InChI=1S/C41H56N12O8/c1-3-23(2)34(39(61)52-31(22-33(55)56)38(60)51-29(35(42)57)10-6-18-47-40(43)44)53-37(59)30(11-7-19-48-41(45)46)50-32(54)20-24-12-16-28(17-13-24)49-36(58)27-15-14-25-8-4-5-9-26(25)21-27/h4-5,8-9,12-17,21,23,29-31,34H,3,6-7,10-11,18-20,22H2,1-2H3,(H2,42,57)(H,49,58)(H,50,54)(H,51,60)(H,52,61)(H,53,59)...
ATQZLXCPGRCBSZ-RZKYVOMISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CC1=CC=C(NC(=O)C2=CC3=CC=CC=C3C=C2)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
C41H56N12O8
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
(3S)-4-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-(naphthalene-2-carbonylamino)phenyl]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
(3S)-3-{[(1S)-1-carbamoyl-4-[(diaminomethylidene)amino]butyl]carbamoyl}-3-[(2S,3S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-{2-[4-(naphthalene-2-amido)phenyl]acetamido}pentanamido]-3-methylpentanamido]propanoic acid
{"alternativeParents":["CHEMONTID:0004687","CHEMONTID:0004712","CHEMONTID:0004317","CHEMONTID:0004330","CHEMONTID:0001189","CHEMONTID:0002309","CHEMONTID:0002363","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0000375","CHEMONTID:0003633","CHEMONTID:0001137","CHEMONTID:0003152","CHEMONTID:000120...
null
null
InChI=1S/C19H13F5N2/c1-10-3-8-15(20)14(9-10)17-16(11(2)25-26-18(17)21)12-4-6-13(7-5-12)19(22,23)24/h3-9H,1-2H3
ATRBGPDCYHLDKU-UHFFFAOYSA-N
CC1=CC(=C(F)C=C1)C1=C(F)N=NC(C)=C1C1=CC=C(C=C1)C(F)(F)F
C19H13F5N2
null
null
3-fluoro-4-(2-fluoro-5-methylphenyl)-6-methyl-5-[4-(trifluoromethyl)phenyl]pyridazine
null
null
null
InChI=1S/C17H13F2N3O3/c1-3-15(23)11(7-20)16(24)12-8-21-9(2)22(17(12)25)14-6-10(18)4-5-13(14)19/h4-6,8,23H,3H2,1-2H3
ATRBJSLJWFGPQQ-UHFFFAOYSA-N
CCC(O)=C(C#N)C(=O)C1=CN=C(C)N(C1=O)C1=C(F)C=CC(F)=C1
C17H13F2N3O3
null
null
2-[1-(2,5-difluorophenyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxypent-2-enenitrile
null
null
null
InChI=1S/C30H31N3O6/c1-32-15-20(18-8-2-4-10-22(18)32)27-28(30(37)31-29(27)36)21-16-33(23-11-5-3-9-19(21)23)12-6-7-13-38-26-14-24(35)25(17-34)39-26/h2-5,8-11,15-16,24-26,34-35H,6-7,12-14,17H2,1H3,(H,31,36,37)/t24-,25+,26+/m1/s1
ATRCRWUCPOVJEG-ZNZIZOMTSA-N
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCCO[C@@H]2C[C@@H](O)[C@H](CO)O2)C2=CC=CC=C12
C30H31N3O6
null
null
3-[1-(4-{[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}butyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
null
null
null
InChI=1S/C17H21N3O2S/c18-11-3-4-12(20-14(11)17(22)7-2-8-17)13-9-10(15(19)23-13)16(21)5-1-6-16/h3-4,9,21-22H,1-2,5-8,18-19H2
ATRDVYLCGLYAKO-UHFFFAOYSA-N
C1CC(C1)(C2=C(SC(=C2)C3=NC(=C(C=C3)N)C4(CCC4)O)N)O
C17H21N3O2S
C1CC(C1)(C2=C(SC(=C2)C3=NC(=C(C=C3)N)C4(CCC4)O)N)O
1-[2-amino-5-[5-amino-6-(1-hydroxycyclobutyl)pyridin-2-yl]thiophen-3-yl]cyclobutan-1-ol
1-{3-amino-6-[5-amino-4-(1-hydroxycyclobutyl)thiophen-2-yl]pyridin-2-yl}cyclobutan-1-ol
null
null
null
InChI=1S/C24H14Cl2F6N4O4/c1-3-5-12-6-4-7-18(36-22(37)35(2)33-34-36)14(12)10-38-19-9-17(25)13(8-16(19)23(27,28)29)15-11-39-21(20(15)26)40-24(30,31)32/h4,6-9,11H,10H2,1-2H3
ATRFUKUHMBPFEP-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C2=COC(OC(F)(F)F)=C2Cl)C(Cl)=C1)C(F)(F)F
C24H14Cl2F6N4O4
null
null
1-[2-({5-chloro-4-[4-chloro-5-(trifluoromethoxy)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H29N3O3/c1-3-28-20-7-4-6-18(16-20)11-15-25(22(26)19-9-12-23-13-10-19)24-14-5-8-21(17-24)27-2/h4,6-7,9-10,12-13,16,21H,3,5,8,11,14-15,17H2,1-2H3
ATRHITHXUUNUTB-UHFFFAOYSA-N
CCOC1=CC=CC(CCN(N2CCCC(C2)OC)C(=O)C2=CC=NC=C2)=C1
C22H29N3O3
null
null
N-[2-(3-ethoxyphenyl)ethyl]-N-(3-methoxypiperidin-1-yl)pyridine-4-carboxamide
null
null
null
InChI=1S/C28H42O5/c1-6-22(30)32-17-8-10-25(3)21(14-17)28(12-13-28)15-18-19-9-11-27(5,33-23(31)7-2)26(19,4)16-20(29)24(18)25/h14,17-20,24,29H,6-13,15-16H2,1-5H3/t17-,18-,19-,20-,24+,25-,26-,27-/m0/s1
ATRLHESADWFJIO-WGJSZFHQSA-N
[H][C@@]12CC[C@](C)(OC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC2(CC2)C2=C[C@H](CC[C@]12C)OC(=O)CC
C28H42O5
[H]C12CCC(C)(OC(=O)CC)C1(C)CC(O)C1([H])C2([H])CC2(CC2)C2=CC(CCC12C)OC(=O)CC
null
(1S,3aS,3bS,7S,9aR,9bS,10S,11aS)-10-hydroxy-1,9a,11a-trimethyl-7-(propanoyloxy)-1,2,3,3a,3b,4,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-5,1'-cyclopropan]-1-yl propanoate
null
null
null
InChI=1S/C19H17Cl2N3O2S/c1-26-17-15(21)8-11(9-16(17)25)10-27-19-23-22-18(12-2-3-12)24(19)14-6-4-13(20)5-7-14/h4-9,12,25H,2-3,10H2,1H3
ATRPCUIKJDHUFT-UHFFFAOYSA-N
COC1=C(Cl)C=C(CSC2=NN=C(C3CC3)N2C2=CC=C(Cl)C=C2)C=C1O
C19H17Cl2N3O2S
null
null
3-chloro-5-({[4-(4-chlorophenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-2-methoxyphenol
null
null
null
InChI=1S/C20H22F4N4O3S2/c1-13-12-26(16-3-2-14(21)10-15(16)20(22,23)24)8-9-28(13)33(30,31)19-5-4-18(32-19)27-7-6-25-11-17(27)29/h2-5,10,13,25H,6-9,11-12H2,1H3/t13-/m1/s1
ATRQMTAKOPRZIS-CYBMUJFWSA-N
C[C@@H]1CN(CCN1[S](=O)(=O)C1=CC=C(S1)N1CCNCC1=O)C1=C(C=C(F)C=C1)C(F)(F)F
C20H22F4N4O3S2
CC1CN(CCN1S(=O)(=O)C1=CC=C(S1)N1CCNCC1=O)C1=C(C=C(F)C=C1)C(F)(F)F
1-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylthiophen-2-yl]piperazin-2-one
1-(5-{[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl}thiophen-2-yl)piperazin-2-one
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004551","CHEMONTID:0000060","CHEMONTID:0000284","CHEMONTID:0003901","CHEMONTID:0003481","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:000413...
{"us":3}
null
InChI=1S/C14H11ClIN5O2/c1-21-11(15)5-9(20-21)13-10(3-4-12(19-13)22-2)23-14-17-6-8(16)7-18-14/h3-7H,1-2H3
ATRUYNKJUQQIGO-UHFFFAOYSA-N
COC1=NC(C2=NN(C)C(Cl)=C2)=C(OC2=NC=C(I)C=N2)C=C1
C14H11ClIN5O2
null
null
2-{[2-(5-chloro-1-methyl-1H-pyrazol-3-yl)-6-methoxypyridin-3-yl]oxy}-5-iodopyrimidine
null
null
null
InChI=1S/C15H18O4S/c1-4-18-13-12-10(3)15(12,14(16)19-13)20(17)11-7-5-9(2)6-8-11/h5-8,10,12-13H,4H2,1-3H3/t10?,12-,13+,15+,20+/m1/s1
ATRYTAMGUXVSCI-QWENMORLSA-N
[H][C@]12C(C)[C@]1(C(=O)O[C@@H]2OCC)[S@@](=O)C1=CC=C(C)C=C1
C15H18O4S
[H]C12C(C)C1(C(=O)OC2OCC)S(=O)C1=CC=C(C)C=C1
null
(1S,4S,5R)-4-ethoxy-6-methyl-1-[(S)-4-methylbenzenesulfinyl]-3-oxabicyclo[3.1.0]hexan-2-one
null
null
null
InChI=1S/Fe.4H2O/h;4*1H2/q+2;;;;/p-1
ATSFGKSZBXUPMD-UHFFFAOYSA-M
[OH2][Fe++]([OH2])([OH2])[OH-]
FeH7O4
null
null
trihydroxyironbis(ylium)olate
null
null
null
InChI=1S/C24H21N/c1-17-7-6-10-20(13-17)23-16-21-14-18(2)11-12-22(21)24(25-23)15-19-8-4-3-5-9-19/h3-14,16H,15H2,1-2H3
ATSMJSNRXUTTOB-UHFFFAOYSA-N
CC1=CC2=C(C=C1)C(CC1=CC=CC=C1)=NC(=C2)C1=CC(C)=CC=C1
C24H21N
null
null
1-benzyl-6-methyl-3-(3-methylphenyl)isoquinoline
null
null
null
InChI=1S/C12H16N6O3/c13-12-16-10(15-6-1-2-6)9-11(17-12)18(5-14-9)7-4-20-8(3-19)21-7/h5-8,19H,1-4H2,(H3,13,15,16,17)
ATSMZGDYBPOXMZ-UHFFFAOYSA-N
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4COC(O4)CO
C12H16N6O3
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4COC(O4)CO
[4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1,3-dioxolan-2-yl]methanol
{4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-1,3-dioxolan-2-yl}methanol
{"intermediateNodes":["CHEMONTID:0002987"],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0002453","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004557","CHEMONTID:0004...
{"wo":1,"ep":1}
null
InChI=1S/C15H21N3O2/c1-16-7-9-17(10-8-16)11-14-12-18(15(19)20-14)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
ATSQNMASYMAYQS-UHFFFAOYSA-N
CN1CCN(CC1)CC2CN(C(=O)O2)C3=CC=CC=C3
C15H21N3O2
CN1CCN(CC1)CC2CN(C(=O)O2)C3=CC=CC=C3
5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1,3-oxazolidin-2-one
5-[(4-methylpiperazin-1-yl)methyl]-3-phenyl-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C24H29NO4S/c1-4-28-23(26)9-7-5-6-8-14-29-21-16-18(11-13-20(21)27-3)24-25-19-12-10-17(2)15-22(19)30-24/h10-13,15-16H,4-9,14H2,1-3H3
ATSRWNACIHFGGR-UHFFFAOYSA-N
CCOC(=O)CCCCCCOC1=C(OC)C=CC(=C1)C1=NC2=CC=C(C)C=C2S1
C24H29NO4S
CCOC(=O)CCCCCCOC1=C(OC)C=CC(=C1)C1=NC2=CC=C(C)C=C2S1
null
ethyl 7-[2-methoxy-5-(6-methyl-1,3-benzothiazol-2-yl)phenoxy]heptanoate
null
null
null
InChI=1S/C14H22ClN6O15P3/c15-3-8(22)17-1-2-32-21-6-19-13-9(12(21)16)18-5-20(13)14-11(24)10(23)7(34-14)4-33-38(28,29)36-39(30,31)35-37(25,26)27/h5-7,10-11,14,16,23-24H,1-4H2,(H,17,22)(H,28,29)(H,30,31)(H2,25,26,27)/t7-,10-,11-,14-/m1/s1
ATSURWVNCVEQEG-FRJWGUMJSA-N
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N1C=NC2=C1N=CN(OCCNC(=O)CCl)C2=N
C14H22ClN6O15P3
OC1C(O)C(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1N=CN(OCCNC(=O)CCl)C2=N
null
({[({[(2R,3S,4R,5R)-5-{1-[2-(2-chloroacetamido)ethoxy]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
null
null
null
InChI=1S/C21H22N2O4/c1-13(2)18-21(23-19(24)14-5-9-16(25-3)10-6-14)27-20(22-18)15-7-11-17(26-4)12-8-15/h5-13H,1-4H3,(H,23,24)
ATSVMRWLRWPTQT-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(=O)NC1=C(N=C(O1)C1=CC=C(OC)C=C1)C(C)C
C21H22N2O4
CC(C)C1=C(OC(=N1)C2=CC=C(C=C2)OC)NC(=O)C3=CC=C(C=C3)OC
4-methoxy-N-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-oxazol-5-yl]benzamide
4-methoxy-N-[2-(4-methoxyphenyl)-4-(propan-2-yl)-1,3-oxazol-5-yl]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0002641","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C23H28N2O4S/c1-7-10-15-21(29-17(26)8-2)20(22(27)25(9-3)24-15)19-18-14(5)11-13(4)12-16(18)30-23(19)28-6/h11-12H,7-10H2,1-6H3
ATSZMJYRCCCHPN-UHFFFAOYSA-N
CCCC1=NN(CC)C(=O)C(C2=C(OC)SC3=CC(C)=CC(C)=C23)=C1OC(=O)CC
C23H28N2O4S
null
null
1-ethyl-5-(2-methoxy-4,6-dimethyl-1-benzothiophen-3-yl)-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C23H20ClN3O4/c1-30-23(29)20-12-27-11-19(22(20)24)18(10-26)17(8-21(28)31-13-14-6-7-14)16-5-3-2-4-15(16)9-25/h2-5,11-12,14,17-18H,6-8,13H2,1H3/t17-,18-/m1/s1
ATTGMAQYXNCYAS-QZTJIDSGSA-N
COC(=O)C1=C(Cl)C(=CN=C1)[C@H](C#N)[C@H](CC(=O)OCC1CC1)C1=C(C=CC=C1)C#N
C23H20ClN3O4
null
null
methyl 4-chloro-5-[(1R,2S)-1-cyano-2-(2-cyanophenyl)-4-(cyclopropylmethoxy)-4-oxobutyl]pyridine-3-carboxylate
null
null
null
InChI=1S/C20H25NO3/c1-19(2,3)17(22)21-16-9-7-8-13-10-11-14(12-15(13)16)24-18(23)20(4,5)6/h7-12H,1-6H3,(H,21,22)
ATTIKYHADZFXJC-UHFFFAOYSA-N
CC(C)(C)C(=O)NC1=CC=CC2=C1C=C(OC(=O)C(C)(C)C)C=C2
C20H25NO3
CC(C)(C)C(=O)NC1=CC=CC2=C1C=C(C=C2)OC(=O)C(C)(C)C
[8-(2,2-dimethylpropanoylamino)naphthalen-2-yl] 2,2-dimethylpropanoate
8-(2,2-dimethylpropanamido)naphthalen-2-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C37H43Cl2F2N3O4/c1-36(2,3)18-30-37(27-15-10-23(38)17-29(27)40,20-42-19-21-6-4-7-22(16-21)35(47)48)31(26-8-5-9-28(39)32(26)41)33(44-30)34(46)43-24-11-13-25(45)14-12-24/h4-10,15-17,24-25,30-31,33,42,44-45H,11-14,18-20H2,1-3H3,(H,43,46)(H,47,48)/t24-,25-,30-,31-,33+,37-/m0/s1
ATTNCJJBCXUHRI-HOOBSZNXSA-N
CC(C)(C)C[C@@H]1N[C@H]([C@H](C2=C(F)C(Cl)=CC=C2)[C@@]1(CNCC1=CC(=CC=C1)C(O)=O)C1=C(F)C=C(Cl)C=C1)C(=O)N[C@H]1CC[C@H](O)CC1
C37H43Cl2F2N3O4
null
null
3-[({[(2S,3S,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidin-3-yl]methyl}amino)methyl]benzoic acid
null
null
null
InChI=1S/C23H24N6O2S/c1-5-16-10-9-12-20(29-23(30)28(4)25-26-29)18(16)15-32-22-24-19(14-27(22)3)17-11-7-8-13-21(17)31-6-2/h5,7-14H,1,6,15H2,2-4H3
ATTNPFRFSQQYOX-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C1=CN(C)C(SCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)=N1
C23H24N6O2S
null
null
1-[3-ethenyl-2-({[4-(2-ethoxyphenyl)-1-methyl-1H-imidazol-2-yl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H11Cl2N3O3S/c19-11-5-6-14(12(20)8-11)25-9-16(24)21-18-23-22-17(27-18)15-7-10-3-1-2-4-13(10)26-15/h1-8H,9H2,(H,21,23,24)
ATTOVRAKHLHQRX-UHFFFAOYSA-N
ClC1=CC(Cl)=C(OCC(=O)NC2=NN=C(S2)C2=CC3=CC=CC=C3O2)C=C1
C18H11Cl2N3O3S
C1=CC=C2C(=C1)C=C(O2)C3=NN=C(S3)NC(=O)COC4=C(C=C(C=C4)Cl)Cl
N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dichlorophenoxy)acetamide
N-[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-(2,4-dichlorophenoxy)acetamide
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0003282","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0000093","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C19H18BrClF3N3O6S/c1-2-3-6-27-18(29)14(15(16(21)26-27)33-34(30,31)13-4-5-13)17(28)25-11-7-10(20)8-12(9-11)32-19(22,23)24/h7-9,13H,2-6H2,1H3,(H,25,28)
ATTREOXTITXOEF-UHFFFAOYSA-N
CCCCN1N=C(Cl)C(O[S](=O)(=O)C2CC2)=C(C(=O)NC2=CC(OC(F)(F)F)=CC(Br)=C2)C1=O
C19H18BrClF3N3O6S
null
null
5-{[3-bromo-5-(trifluoromethoxy)phenyl]carbamoyl}-1-butyl-3-chloro-6-oxo-1,6-dihydropyridazin-4-yl cyclopropanesulfonate
null
null
null
InChI=1S/C6H9FO/c7-5-3-1-2-4-6(5)8/h2,4-6,8H,1,3H2
ATTVBQBOAUTWGD-UHFFFAOYSA-N
OC1C=CCCC1F
C6H9FO
null
null
6-fluorocyclohex-2-en-1-ol
null
null
null
InChI=1S/C20H20BrClN4/c1-26(2)12-11-23-20-17-13-15(21)6-9-18(17)24-19(25-20)10-5-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,23,24,25)/b10-5+
ATUAGYLIAOIIEB-BJMVGYQFSA-N
CN(C)CCNC1=NC(\C=C\C2=CC=C(Cl)C=C2)=NC2=C1C=C(Br)C=C2
C20H20BrClN4
CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2ccc(Br)cc12
N-[6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(dimethylamino)ethyl]quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0002458","CHEMONTID:0001099","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C62H67BN2/c1-58(2,3)42-22-19-39(20-23-42)40-21-33-50-52(35-40)65(47-31-26-44(27-32-47)60(7,8)9)57-55-49(48-18-16-15-17-41(48)38-62(55,13)14)37-54-56(57)63(50)51-34-28-45(61(10,11)12)36-53(51)64(54)46-29-24-43(25-30-46)59(4,5)6/h15-37H,38H2,1-14H3
ATUATXWDMAZETB-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)N1C2=CC(=CC=C2B2C3=CC=C(C=C3N(C3=CC=C(C=C3)C(C)(C)C)C3=C4C(=CC1=C23)C1=CC=CC=C1CC4(C)C)C1=CC=C(C=C1)C(C)(C)C)C(C)(C)C
C62H67BN2
null
null
5-tert-butyl-2,13,16-tris(4-tert-butylphenyl)-19,19-dimethyl-2,16-diaza-9-boraheptacyclo[15.11.1.0³,⁸.0⁹,²⁹.0¹⁰,¹⁵.0¹⁸,²⁷.0²¹,²⁶]nonacosa-1(29),3,5,7,10,12,14,17,21,23,25,27-dodecaene
null
null
null
InChI=1S/C22H26NO7P/c1-3-29-31(27,30-4-2)22(26)16-10-12-17(13-11-16)28-15-7-14-23-20(24)18-8-5-6-9-19(18)21(23)25/h5-6,8-13,22,26H,3-4,7,14-15H2,1-2H3
ATUCEWYCRWSVQT-UHFFFAOYSA-N
CCO[P](=O)(OCC)C(O)C1=CC=C(OCCCN2C(=O)C3=CC=CC=C3C2=O)C=C1
C22H26NO7P
CCOP(=O)(C(C1=CC=C(C=C1)OCCCN2C(=O)C3=CC=CC=C3C2=O)O)OCC
2-[3-[4-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
diethyl ({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}(hydroxy)methyl)phosphonate
{"intermediateNodes":["CHEMONTID:0001820"],"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0004482","CHEMONTID:0000128","CHEMONTID:0001169","CHEMONTID:0001658","CHEMONTID:0004139","CHEMONTID:0000400","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003...
{"wo":1,"ep":2,"us":1}
null
InChI=1S/C23H32N6O3/c1-30-14-15-32-22-26-20(24)19-21(27-22)29(23(25-19)31-2)13-10-17-8-11-28(12-9-17)16-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H2,24,26,27)
ATUPSHLFHHYJTH-UHFFFAOYSA-N
COCCOC1=NC(N)=C2N=C(OC)N(CCC3CCN(CC4=CC=CC=C4)CC3)C2=N1
C23H32N6O3
null
null
9-[2-(1-benzylpiperidin-4-yl)ethyl]-8-methoxy-2-(2-methoxyethoxy)-9H-purin-6-amine
null
null
null
InChI=1S/C14H7Br3N4S/c15-11-2-1-10(12(16)13(11)17)14-21-7-9(22-14)6-20-5-8(3-18)4-19/h1-2,5,7,20H,6H2
ATUQUNVQVQEWHX-UHFFFAOYSA-N
BrC1=C(Br)C(Br)=C(C=C1)C1=NC=C(CNC=C(C#N)C#N)S1
C14H7Br3N4S
null
null
2-[({[2-(2,3,4-tribromophenyl)-1,3-thiazol-5-yl]methyl}amino)methylidene]propanedinitrile
null
null
null
InChI=1S/C21H20BrNO2/c1-15(2)21(24)25-13-12-19(16-6-4-3-5-7-16)20(14-23)17-8-10-18(22)11-9-17/h3-11,19-20H,1,12-13H2,2H3/t19-,20-/m0/s1
ATURZGZWTXXQBM-YLBUIOQXSA-N
CC(=C)C(=O)OCC[C@H]([C@@H](C#N)C1=CC=C(Br)C=C1)C1=CC=CC=C1
C21H20BrNO2
null
null
(3R,4R)-4-(4-bromophenyl)-4-cyano-3-phenylbutyl 2-methylprop-2-enoate
null
null
null
InChI=1S/C18H12ClF7N2O/c19-13-5-8(17(21,22)23)7-27-15(13)16(29)28-14-4-2-10(14)11-6-9(20)1-3-12(11)18(24,25)26/h1,3,5-7,10,14H,2,4H2,(H,28,29)/t10-,14-/m1/s1
ATUSYILGDACKSW-JEVNKCSWSA-N
FC1=CC([C@H]2CC[C@H]2NC(=O)C2=C(Cl)C=C(C=N2)C(F)(F)F)=C(C=C1)C(F)(F)F
C18H12ClF7N2O
null
null
3-chloro-N-[(1R,2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]cyclobutyl]-5-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C9H12O3/c1-2-11-9(10)7-5-6-3-4-8(7)12-6/h3-4,6-8H,2,5H2,1H3/t6-,7+,8+/m0/s1
ATUZCCJUSJYINN-CFQLRCIDSA-N
[H][C@]12C[C@@H](C(=O)OCC)[C@]([H])(O1)C=C2
C9H12O3
[H]C12CC(C(=O)OCC)C([H])(O1)C=C2
ethyl (1R,4R,5R)-7-oxabicyclo[2.2.1]hept-2-ene-5-carboxylate
ethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
{"alternativeParents":["CHEMONTID:0001983","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001967","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteropolycyclic...
null
null
InChI=1S/C20H21N5O5/c1-30-16-6-7-22-14(16)9-12-17-13(23-20(12)27)4-5-15(25(28)29)18(17)24-8-2-3-11(10-24)19(21)26/h4-7,9,11,22H,2-3,8,10H2,1H3,(H2,21,26)(H,23,27)/b12-9-
ATUZXWVYAJNCKD-XFXZXTDPSA-N
COC1=C(NC=C1)/C=C\2/C3=C(C=CC(=C3N4CCCC(C4)C(=O)N)[N+](=O)[O-])NC2=O
C20H21N5O5
COC1=C(NC=C1)C=C2C3=C(C=CC(=C3N4CCCC(C4)C(=O)N)[N+](=O)[O-])NC2=O
1-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-2-oxo-1H-indol-4-yl]piperidine-3-carboxamide
1-[(3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitro-2-oxo-2,3-dihydro-1H-indol-4-yl]piperidine-3-carboxamide
{"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0004612","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0000160","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:000183...
null
null
InChI=1S/C20H17NO4/c1-13(15-6-4-3-5-7-15)21-19(23)16-10-8-14(9-11-18(22)25-2)12-17(16)20(21)24/h3-13H,1-2H3/b11-9+/t13-/m1/s1
ATVGMXNRZAUMQW-YGNAEDSMSA-N
COC(=O)\C=C\C1=CC=C2C(=O)N([C@H](C)C3=CC=CC=C3)C(=O)C2=C1
C20H17NO4
null
null
methyl (2E)-3-{1,3-dioxo-2-[(1R)-1-phenylethyl]-2,3-dihydro-1H-isoindol-5-yl}prop-2-enoate
null
null
null
InChI=1S/C23H25FN6O5S2/c1-37(33,34)27-13-19-29-20(14-2-4-17(24)16(10-14)11-25)21(36-19)22(31)28-18-5-3-15(12-26-18)23(32)30-6-8-35-9-7-30/h2-5,10,12,27H,6-9,11,13,25H2,1H3,(H,26,28,31)
ATVGNYANEFUJOZ-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=NC(=C(S1)C(=O)NC1=CC=C(C=N1)C(=O)N1CCOCC1)C1=CC(CN)=C(F)C=C1
C23H25FN6O5S2
CS(=O)(=O)NCC1=NC(=C(S1)C(=O)NC1=CC=C(C=N1)C(=O)N1CCOCC1)C1=CC(CN)=C(F)C=C1
null
4-[3-(aminomethyl)-4-fluorophenyl]-2-(methanesulfonamidomethyl)-N-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C22H28N2OS.C2H2O4/c1-4-5-10-20(25)17-12-13-22-19(16-17)24(15-8-14-23(2)3)18-9-6-7-11-21(18)26-22;3-1(4)2(5)6/h6-7,9,11-13,16H,4-5,8,10,14-15H2,1-3H3;(H,3,4)(H,5,6)
ATVMIXXGXLJJLE-UHFFFAOYSA-N
OC(=O)C(O)=O.CCCCC(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN(C)C)C2=C1
C24H30N2O5S
null
null
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}pentan-1-one; oxalic acid
null
null
null
InChI=1S/C18H11F10N7O3S2/c1-3-40(37,38)12-10(29-8-6-7(15(19,20)21)4-5-34(8)12)9-11(36)35-14(33(2)31-9)30-13(32-35)39-18(27,28)16(22,23)17(24,25)26/h4-6H,3H2,1-2H3
ATVOLVOMUZUINO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C(F)(F)F)C1=NN(C)C2=NC(SC(F)(F)C(F)(F)C(F)(F)F)=NN2C1=O
C18H11F10N7O3S2
null
null
3-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-7-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]-1-methyl-1H,4H-[1,2,4]triazolo[3,2-c][1,2,4]triazin-4-one
null
null
null
InChI=1S/C23H27ClN2O4/c1-5-21(26-30-15-20-8-7-9-22(24)25-20)17-11-10-16(3)18(12-17)13-19(14-29-6-2)23(27)28-4/h7-12,14H,5-6,13,15H2,1-4H3/b19-14+,26-21+
ATVORLVRRRUKHD-MSRGHDJTSA-N
CCO\C=C(/CC1=C(C)C=CC(=C1)C(\CC)=N\OCC1=CC=CC(Cl)=N1)C(=O)OC
C23H27ClN2O4
null
null
methyl (2E)-2-({5-[(1E)-1-{[(6-chloropyridin-2-yl)methoxy]imino}propyl]-2-methylphenyl}methyl)-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C29H28O7/c1-3-33-27(31)29(28(32)34-4-2)24(21-13-7-5-8-14-21)25(29)26(30)35-19-20-12-11-17-23(18-20)36-22-15-9-6-10-16-22/h5-18,24-25H,3-4,19H2,1-2H3
ATVOYWSGRJUZLV-UHFFFAOYSA-N
CCOC(=O)C1(C(C1C1=CC=CC=C1)C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1)C(=O)OCC
C29H28O7
null
null
1,1-diethyl 2-(3-phenoxyphenyl)methyl 3-phenylcyclopropane-1,1,2-tricarboxylate
null
null
null
InChI=1S/C7H4ClN.5H3N.Ru/c8-7-3-1-6(5-9)2-4-7;;;;;;/h1-4H;5*1H3;/q;;;;;;+2
ATVRTDNRIQFXEH-UHFFFAOYSA-N
[NH3][Ru++]([NH3])([NH3])([NH3])([NH3])[N]#CC1=CC=C(Cl)C=C1
C7H19ClN6Ru
null
null
null
null
null
null
InChI=1S/C23H17ClF8N6OS/c1-10-7-16(40-9-12-14(24)5-4-6-15(12)38-21(39)37(3)34-35-38)13(22(27,28)29)8-11(10)18-17(20(25)26)19(23(30,31)32)33-36(18)2/h4-8,20H,9H2,1-3H3
ATVYBIADQBJJFN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(C=C(C3=C(C(F)F)C(=NN3C)C(F)(F)F)C(C)=C2)C(F)(F)F)C(Cl)=CC=C1
C23H17ClF8N6OS
null
null
1-{3-chloro-2-[({4-[4-(difluoromethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-5-methyl-2-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H12NO4P/c1-14-9-7(10(11)12)5-4-6-8(9)15(2,3)13/h4-6H,1-3H3
ATWAZSGBOJQHOM-UHFFFAOYSA-N
COC1=C(C=CC=C1[N](=O)=O)[P](C)(C)=O
C9H12NO4P
null
null
1-(dimethylphosphoryl)-2-methoxy-3-nitrobenzene
null
null
null
InChI=1S/C21H25N2/c1-5-18-12-14-20(22(7-3)16-18)10-9-11-21-15-13-19(6-2)17-23(21)8-4/h5-6,9-17H,1-2,7-8H2,3-4H3/q+1
ATWFWGPJTUUQLN-UHFFFAOYSA-N
CCN1C=C(C=C)C=CC1=CC=CC1=CC=C(C=C)C=[N+]1CC
C21H25N2
null
null
5-ethenyl-2-[3-(5-ethenyl-1-ethyl-1,2-dihydropyridin-2-ylidene)prop-1-en-1-yl]-1-ethylpyridin-1-ium
null
null
null
InChI=1S/C12H22O2S/c1-3-4-5-6-7-8-10-11(15-2)9-12(13)14-10/h10-11H,3-9H2,1-2H3
ATWGTWJFMLSXHG-UHFFFAOYSA-N
CCCCCCCC1OC(=O)CC1SC
C12H22O2S
null
null
5-heptyl-4-(methylsulfanyl)oxolan-2-one
null
null
null
InChI=1S/C11H18N4O3/c1-7(10(17)18-11(2,3)4)15-6-5-8(9(15)16)13-14-12/h7-8H,5-6H2,1-4H3/t7-,8?/m1/s1
ATWQNOHVTYRDDL-GVHYBUMESA-N
C[C@@H](N1CCC(N=[N+]=[N-])C1=O)C(=O)OC(C)(C)C
C11H18N4O3
CC(N1CCC(N=[N+]=[N-])C1=O)C(=O)OC(C)(C)C
diazonio-[1-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]azanide
tert-butyl (2R)-2-(3-azido-2-oxopyrrolidin-1-yl)propanoate
{"alternativeParents":["CHEMONTID:0004314","CHEMONTID:0003031","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0001238","CHEMONTID:0002036","CHEMONTID:0000410","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003610","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"ep":3,"jp":4,"us":14,"wo":1}
null
InChI=1S/C22H23N3O3S/c1-13-10-11-16(24-22(13)28-4)21-23-15-8-6-12-29-20(15)18(25-21)14-7-5-9-17(26-2)19(14)27-3/h5,7,9-11H,6,8,12H2,1-4H3
ATWULOAYXFDIID-UHFFFAOYSA-N
COC1=CC=CC(=C1OC)C1=C2SCCCC2=NC(=N1)C1=CC=C(C)C(OC)=N1
C22H23N3O3S
null
null
6-[4-(2,3-dimethoxyphenyl)-6H,7H,8H-thiopyrano[3,2-d]pyrimidin-2-yl]-2-methoxy-3-methylpyridine
null
null
null
InChI=1S/C16H13Cl3N4/c1-9-3-4-11(13(18)5-9)12-8-21-23(2)16(12)22-15-14(19)6-10(17)7-20-15/h3-8H,1-2H3,(H,20,22)
ATWWLLDNSXHARN-UHFFFAOYSA-N
CN1N=CC(=C1NC1=C(Cl)C=C(Cl)C=N1)C1=C(Cl)C=C(C)C=C1
C16H13Cl3N4
null
null
3,5-dichloro-N-[4-(2-chloro-4-methylphenyl)-1-methyl-1H-pyrazol-5-yl]pyridin-2-amine
null
null
null
InChI=1S/C23H25F2N5O3/c1-5-14-7-6-8-18(30-22(31)29(4)27-28-30)17(14)12-32-19-10-9-15(11-16(19)21(24)25)20-23(2,3)33-13-26-20/h6-11,21H,5,12-13H2,1-4H3
ATWXZCNNCPYVHJ-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=NCOC1(C)C)C(F)F
C23H25F2N5O3
null
null
1-(2-{[2-(difluoromethyl)-4-(5,5-dimethyl-2,5-dihydro-1,3-oxazol-4-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H32F5NS2/c1-5-9-19(7-3)23(10-6-2)35-25(33-22-12-8-11-21(28)26(22)29)15-16-34-24-17-20(27(30,31)32)14-13-18(24)4/h8,11-17,19,23H,5-7,9-10H2,1-4H3/b16-15+,33-25?
ATWYYQGFJKRXQY-ABNIRPGUSA-N
CCCC(CC)C(CCC)SC(\C=C\SC1=CC(=CC=C1C)C(F)(F)F)=NC1=C(F)C(F)=CC=C1
C27H32F5NS2
null
null
(2E)-N-(2,3-difluorophenyl)-1-[(5-ethyloctan-4-yl)sulfanyl]-3-{[2-methyl-5-(trifluoromethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C24H39NO3/c1-7-20-19(13-11-9-8-10-12-16-24(3,4)5)22(28-23(26)27-6)21(17(2)25-20)18-14-15-18/h18H,7-16H2,1-6H3
ATWZGLMIOIXHDH-UHFFFAOYSA-N
CCC1=NC(C)=C(C2CC2)C(OC(=O)OC)=C1CCCCCCCC(C)(C)C
C24H39NO3
null
null
3-cyclopropyl-5-(8,8-dimethylnonyl)-6-ethyl-2-methylpyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H18O3S2/c1-13(2)15-10-6-5-9(7-11(10)16-13)8-12(17-3)18(4)14/h5-7,12H,8H2,1-4H3
ATXAERQSSDTBNC-UHFFFAOYSA-N
CSC(CC1=CC=C2OC(C)(C)OC2=C1)[S](C)=O
C13H18O3S2
CSC(CC1=CC=C2OC(C)(C)OC2=C1)S(C)=O
2,2-dimethyl-5-(2-methylsulfanyl-2-methylsulfinylethyl)-1,3-benzodioxole
5-[2-methanesulfinyl-2-(methylsulfanyl)ethyl]-2,2-dimethyl-2H-1,3-benzodioxole
{"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0002448","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0003862","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000296","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":1}
null
InChI=1S/C28H26O6/c1-18(2)33-26(30)23(17-24(29)19-13-15-21(32-3)16-14-19)28(20-9-5-4-6-10-20)22-11-7-8-12-25(22)34-27(28)31/h4-16,18,23H,17H2,1-3H3/t23-,28+/m0/s1
ATXBWZMDEVOYCO-RBPLKQQOSA-N
COC1=CC=C(C=C1)C(=O)C[C@@H](C(=O)OC(C)C)[C@@]1(C(=O)OC2=CC=CC=C12)C1=CC=CC=C1
C28H26O6
null
null
propan-2-yl (2R)-4-(4-methoxyphenyl)-4-oxo-2-[(3R)-2-oxo-3-phenyl-2,3-dihydro-1-benzofuran-3-yl]butanoate
null
null
null
InChI=1S/C14H28O4S3/c1-12(20)9-17-11-14(18-6-3-7-19)10-16-5-4-8-21-13(2)15/h12,14,19-20H,3-11H2,1-2H3
ATXGOPWFVVRPAB-UHFFFAOYSA-N
CC(S)COCC(COCCCSC(C)=O)OCCCS
C14H28O4S3
null
null
1-({3-[3-(2-sulfanylpropoxy)-2-(3-sulfanylpropoxy)propoxy]propyl}sulfanyl)ethan-1-one
null
null
null
InChI=1S/C20H18O7/c1-2-3-12(21)7-14(23)8-15-6-11-4-10-5-13(22)9-16(24)17(10)19(25)18(11)20(26)27-15/h4-6,9,22,24-25H,2-3,7-8H2,1H3
ATXGVFWOUPBDDC-UHFFFAOYSA-N
CCCC(=O)CC(=O)CC1=CC2=CC3=C(C(O)=CC(O)=C3)C(O)=C2C(=O)O1
C20H18O7
null
null
1-{7,9,10-trihydroxy-1-oxo-1H-benzo[g]isochromen-3-yl}heptane-2,4-dione
null
null
null
InChI=1S/C18H18ClFN2O3/c19-11-8-21-18(22-9-11)24-14-7-6-13(20)16-15(14)12(17(23)25-16)3-1-2-10-4-5-10/h6-10,12,17,23H,1-5H2
ATXHQFHJMLKADU-UHFFFAOYSA-N
OC1OC2=C(F)C=CC(OC3=NC=C(Cl)C=N3)=C2C1CCCC1CC1
C18H18ClFN2O3
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-(3-cyclopropylpropyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-ol
null
null
null
InChI=1S/C11H14O/c1-8-10(7-11(8)12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+,11-/m0/s1
ATXICIWUZLBKTL-DVFVQGQVSA-N
C[C@@H]1[C@@H](O)C[C@H]1C1=CC=CC=C1
C11H14O
CC1C(O)CC1C1=CC=CC=C1
null
(1S,2S,3R)-2-methyl-3-phenylcyclobutan-1-ol
null
null
null
InChI=1S/C23H24N6O3/c1-28(15-16-6-7-20-17(14-16)8-11-32-20)22-25-21(26-23(30)27-22)24-18-4-2-3-5-19(18)29-9-12-31-13-10-29/h2-8,11,14H,9-10,12-13,15H2,1H3,(H2,24,25,26,27,30)
ATXLOASTCOAZNE-UHFFFAOYSA-N
CN(CC1=CC2=C(C=C1)OC=C2)C3=NC(=O)NC(=N3)NC4=CC=CC=C4N5CCOCC5
C23H24N6O3
CN(CC1=CC2=C(C=C1)OC=C2)C3=NC(=O)NC(=N3)NC4=CC=CC=C4N5CCOCC5
4-[1-benzofuran-5-ylmethyl(methyl)amino]-6-(2-morpholin-4-ylanilino)-1H-1,3,5-triazin-2-one
4-{[(1-benzofuran-5-yl)methyl](methyl)amino}-6-{[2-(morpholin-4-yl)phenyl]amino}-2,5-dihydro-1,3,5-triazin-2-one
{"alternativeParents":["CHEMONTID:0000301","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001920","CHEMONTID:0003080","CHEMONTID:0004105","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000370","...
null
null
InChI=1S/C44H30N4S/c1-44(2)36-25-30(43-46-41(27-10-4-3-5-11-27)45-42(47-43)29-17-21-40-28(24-29)22-23-49-40)16-19-32(36)33-20-18-31(26-37(33)44)48-38-14-8-6-12-34(38)35-13-7-9-15-39(35)48/h3-26H,1-2H3
ATXMHLXVLYLSOG-UHFFFAOYSA-N
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=C2SC=CC2=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C44H30N4S
CC1(C)C2=CC(=CC=C2C2=CC=C(C=C12)C1=NC(=NC(=N1)C1=CC=C2SC=CC2=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
9-{7-[4-(1-benzothiophen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethyl-9H-fluoren-2-yl}-9H-carbazole
null
null
null
InChI=1S/C30H32F2N4O3/c1-5-36(27(37)21-10-7-6-8-11-21)18-30(28(38)34-26-13-9-12-25(32)20(26)3)24(17-35(4)29(30)39)22-14-19(2)33-23(15-22)16-31/h6-15,24H,5,16-18H2,1-4H3,(H,34,38)
ATXPHUQPQUQUGJ-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=CC(C)=NC(CF)=C1)C(=O)NC1=C(C)C(F)=CC=C1)C(=O)C1=CC=CC=C1
C30H32F2N4O3
null
null
3-[(N-ethyl-1-phenylformamido)methyl]-N-(3-fluoro-2-methylphenyl)-4-[2-(fluoromethyl)-6-methylpyridin-4-yl]-1-methyl-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C14H15N3/c1-10(11-7-5-4-6-8-11)13-12(9-15)14(2,3)17-16-13/h4-8,12H,1-3H3
ATXWDVVAQNUVGL-UHFFFAOYSA-N
CC(=C1N=NC(C)(C)C1C#N)C1=CC=CC=C1
C14H15N3
CC(=C1N=NC(C)(C)C1C#N)C1=CC=CC=C1
null
3,3-dimethyl-5-(1-phenylethylidene)-4,5-dihydro-3H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C32H25NO4S/c1-3-12-29(37-32(34)25-15-8-5-9-16-25)31-30(24-13-6-4-7-14-24)27-17-10-11-18-28(27)33(31)38(35,36)26-21-19-23(2)20-22-26/h4-11,13-22,29H,1-2H3
ATXXKSLWISXFOU-UHFFFAOYSA-N
CC#CC(OC(=O)C1=CC=CC=C1)C1=C(C2=CC=CC=C2N1[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1
C32H25NO4S
null
null
1-[1-(4-methylbenzenesulfonyl)-3-phenyl-1H-indol-2-yl]but-2-yn-1-yl benzoate
null
null
null
InChI=1S/C18H19Br2N3O6/c1-4-8-28-18(26)29-14-13(17(25)23(5-2)22-16(14)27-3)15(24)21-10-6-7-11(19)12(20)9-10/h6-7,9H,4-5,8H2,1-3H3,(H,21,24)
ATYATIYSDPHSFX-UHFFFAOYSA-N
CCCOC(=O)OC1=C(C(=O)NC2=CC(Br)=C(Br)C=C2)C(=O)N(CC)N=C1OC
C18H19Br2N3O6
null
null
5-[(3,4-dibromophenyl)carbamoyl]-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl propyl carbonate
null
null
null
InChI=1S/C55H64Si2/c1-32(2)56(33(3)4,34(5)6)27-25-44-46-29-38-19-13-14-20-39(38)30-47(46)45(26-28-57(35(7)8,36(9)10)37(11)12)53-51-43-24-18-17-23-42(43)50(52(44)53)54-48-31-49(55(51)54)41-22-16-15-21-40(41)48/h13-24,29-30,32-37,48-51,54-55H,31H2,1-12H3/t48-,49+,50+,51-,54+,55-
ATYBUTXKSLAGKK-LLCKFLTNSA-N
[H][C@]12C[C@]([H])(C3=CC=CC=C13)[C@]1([H])[C@@]2([H])[C@]2([H])C3=CC=CC=C3[C@@]1([H])C1=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C3=CC4=CC=CC=C4C=C3C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C21
C55H64Si2
[H]C12CC([H])(C3=CC=CC=C13)C1([H])C2([H])C2([H])C3=CC=CC=C3C1([H])C1=C(C#C[Si](C(C)C)(C(C)C)C(C)C)C3=CC4=CC=CC=C4C=C3C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C21
null
tris(propan-2-yl)({2-[(1S,16R,17R,18R,25S,26S)-14-{2-[tris(propan-2-yl)silyl]ethynyl}nonacyclo[14.10.6.1¹⁸,²⁵.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0¹⁷,²⁶.0¹⁹,²⁴.0²⁷,³²]tritriaconta-2,4,6,8,10,12,14,19,21,23,27,29,31-tridecaen-3-yl]ethynyl})silane
null
null
null
InChI=1S/C30H27N3O6/c1-19-15-24(28(34)31-20(2)27-7-4-14-37-27)10-13-26(19)23-6-3-5-22(16-23)18-38-25-11-8-21(9-12-25)17-33-29(35)32-30(36)39-33/h3-16,20H,17-18H2,1-2H3,(H,31,34)(H,32,35,36)
ATYDYSYMRJOZNM-UHFFFAOYSA-N
CC(NC(=O)C1=CC(C)=C(C=C1)C1=CC(COC2=CC=C(CN3OC(=O)NC3=O)C=C2)=CC=C1)C1=CC=CO1
C30H27N3O6
CC1=C(C=CC(=C1)C(=O)NC(C)C2=CC=CO2)C3=CC(=CC=C3)COC4=CC=C(C=C4)CN5C(=O)NC(=O)O5
4-[3-[[4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenoxy]methyl]phenyl]-N-[1-(furan-2-yl)ethyl]-3-methylbenzamide
3'-({4-[(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)methyl]phenoxy}methyl)-N-[1-(furan-2-yl)ethyl]-2-methyl-[1,1'-biphenyl]-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004220","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0002924","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"us":2}
null
InChI=1S/C25H38O2/c1-5-6-7-17-14-22-20-9-8-18-15-19(27)10-12-24(18,3)21(20)11-13-25(22,4)23(17)16(2)26/h5,8,17,19-23,27H,1,6-7,9-15H2,2-4H3/t17-,19+,20-,21+,22+,23+,24+,25+/m1/s1
ATYGQIAWMPPUKL-UVQPOKPKSA-N
[H][C@@]12C[C@@H](CCC=C)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
C25H38O2
null
null
1-[(1S,2R,3aS,3bS,7S,9aR,9bS,11aS)-2-(but-3-en-1-yl)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one
null
null
null
InChI=1S/C17H19ClFN3O3S/c1-4-5-9-22-17(24)12(14(26-3)16(21-22)25-2)15(23)20-11-8-6-7-10(19)13(11)18/h6-8H,4-5,9H2,1-3H3,(H,20,23)
ATYHUYKJCFFZNQ-UHFFFAOYSA-N
CCCCN1N=C(OC)C(SC)=C(C(=O)NC2=C(Cl)C(F)=CC=C2)C1=O
C17H19ClFN3O3S
null
null
2-butyl-N-(2-chloro-3-fluorophenyl)-6-methoxy-5-(methylsulfanyl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
null
null
null
InChI=1S/C27H35NO6/c1-4-23-17-27(30,20-29)26(28(34-23)18-21-8-12-24(31-2)13-9-21)7-5-6-16-33-19-22-10-14-25(32-3)15-11-22/h4,8-15,20,23,26,30H,1,5-7,16-19H2,2-3H3/t23-,26+,27+/m0/s1
ATYPTHSOHFLQKM-HUROMRQRSA-N
COC1=CC=C(C=C1)CN2[C@@H]([C@@](C[C@@H](O2)C=C)(C=O)O)CCCCOCC3=CC=C(C=C3)OC
C27H35NO6
COC1=CC=C(C=C1)CN2C(C(CC(O2)C=C)(C=O)O)CCCCOCC3=CC=C(C=C3)OC
(3R,4S,6R)-6-ethenyl-4-hydroxy-3-[4-[(4-methoxyphenyl)methoxy]butyl]-2-[(4-methoxyphenyl)methyl]oxazinane-4-carbaldehyde
(3R,4S,6R)-6-ethenyl-4-hydroxy-3-{4-[(4-methoxyphenyl)methoxy]butyl}-2-[(4-methoxyphenyl)methyl]-1,2-oxazinane-4-carbaldehyde
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002576","CHEMONTID:0001670","CHEMONTID:0004140","CHEMONTID:0000158","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"...
null
null
InChI=1S/C22H26N2O5/c1-7-14-10-12(2)17-11-15(27-5)8-9-16(17)18(14)19-20(29-13(3)25)21(28-6)23-24(4)22(19)26/h8-9,11-12H,7,10H2,1-6H3
ATYQABQNWCXSPH-UHFFFAOYSA-N
CCC1=C(C2=CC=C(OC)C=C2C(C)C1)C1=C(OC(C)=O)C(OC)=NN(C)C1=O
C22H26N2O5
null
null
5-(2-ethyl-6-methoxy-4-methyl-3,4-dihydronaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C21H17ClN6O4S2/c22-15-3-5-16(6-4-15)23-13-26-21(33)27(24-11-18-9-10-19(34-18)28(30)31)20(25-26)32-17-7-1-14(12-29)2-8-17/h1-11,23,29H,12-13H2
ATYRDOUKWVPPSG-UHFFFAOYSA-N
OCC1=CC=C(OC2=NN(CNC3=CC=C(Cl)C=C3)C(=S)N2N=CC2=CC=C(S2)[N](=O)=O)C=C1
C21H17ClN6O4S2
OCC1=CC=C(OC2=NN(CNC3=CC=C(Cl)C=C3)C(=S)N2N=CC2=CC=C(S2)N(=O)=O)C=C1
null
1-{[(4-chlorophenyl)amino]methyl}-3-[4-(hydroxymethyl)phenoxy]-4-{[(5-nitrothiophen-2-yl)methylidene]amino}-4,5-dihydro-1H-1,2,4-triazole-5-thione
null
null
null
InChI=1S/C20H19BrN8O2S/c1-11-8-13(18-24-17(21)9-22-25-18)12(2)23-19(11)31-10-14-15(6-5-7-16(14)32-4)29-20(30)28(3)26-27-29/h5-9H,10H2,1-4H3
ATYUUBPFDMBWDJ-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C(C)=N1)C1=NN=CC(Br)=N1
C20H19BrN8O2S
null
null
1-[2-({[5-(5-bromo-1,2,4-triazin-3-yl)-3,6-dimethylpyridin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H24N8O7S/c1-5-9-15-12-36-28-18(37-15)16-17(34-3)27-30(14-10-7-6-8-11-14)19(16)38(32,33)29-21(31)25-20-23-13(2)24-22(26-20)35-4/h6-11H,5,12H2,1-4H3,(H2,23,24,25,26,29,31)/b15-9-
ATYUYNIOQVWNJF-DHDCSXOGSA-N
CC\C=C1\CON=C(O1)C1=C(N(N=C1OC)C1=CC=CC=C1)[S](=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
C22H24N8O7S
null
null
3-({3-methoxy-1-phenyl-4-[(5Z)-5-propylidene-5,6-dihydro-1,4,2-dioxazin-3-yl]-1H-pyrazol-5-yl}sulfonyl)-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
null
null
null
InChI=1S/C15H19N5O2S/c1-20(11-4-2-9(16)3-5-11)14-17-7-6-10(18-14)8-12-13(21)19-15(22)23-12/h6-9,11H,2-5,16H2,1H3,(H,19,21,22)/b12-8-/t9-,11-
ATYXXBQVXYQPKR-OEOVAZOBSA-N
CN([C@H]1CC[C@H](N)CC1)C1=NC=CC(\C=C2/SC(=O)NC2=O)=N1
C15H19N5O2S
null
null
(5Z)-5-[(2-{methyl[(1r,4r)-4-aminocyclohexyl]amino}pyrimidin-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0000228","CHEMONTID:0002674","CHEMONTID:0001262","CHEMONTID:0004144","CHEMONTID:0003033","CHEMONTID:0001368","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001...
{"jp":1,"wo":1,"cn":1,"us":3}
null
InChI=1S/C7H3F4NO2/c8-3-1-4(7(9,10)11)5(6(13)14)12-2-3/h1-2H,(H,13,14)
ATZASOVUCJTVCI-UHFFFAOYSA-N
C1=C(C=NC(=C1C(F)(F)F)C(=O)O)F
C7H3F4NO2
C1=C(C=NC(=C1C(F)(F)F)C(=O)O)F
5-fluoro-3-(trifluoromethyl)pyridine-2-carboxylic acid
5-fluoro-3-(trifluoromethyl)pyridine-2-carboxylic acid
null
null
null
InChI=1S/2C14H19NO6.Co.2H2O/c1-8-2-3-9(11(18)4-8)5-15-10(6-16)13(20)14(21)12(19)7-17;1-8-3-2-4-9(12(8)19)5-15-10(6-16)13(20)14(21)11(18)7-17;;;/h2-6,10,12-14,17-21H,7H2,1H3;2-6,10-11,13-14,17-21H,7H2,1H3;;2*1H2/q;;+3;;/p-2
ATZGKHVBFZQTAI-UHFFFAOYSA-L
CC1=CC=C2C=[N](C(C=O)C(O)C(O)C(O)CO)[Co+3]3([OH2])([OH2])([O-]C2=C1)[O-]C1=C(C)C=CC=C1C=[N]3C(C=O)C(O)C(O)C(O)CO |c:23,27,30,32,35,t:1,3,5,(1.14,2.04,;1.76,3.11,;.99,4.45,;1.77,5.79,;3.31,5.79,;4.09,7.12,;5.38,7.35,;5.39,9.79,;6.47,10.41,;7.54,9.79,;4.31,10.41,;4.31,11.65,;3.23,9.79,;3.23,8.54,;2.15,10.41,;2.15,11.65,;...
C28H40CoN2O14
null
null
null
null
null
null
InChI=1S/C24H23BrF2N4O4S/c1-5-33-19-11-21(25)35-22(19)15-9-14(3)18(10-13(15)2)34-12-16-17(31-24(32)30(4)28-29-31)7-6-8-20(16)36-23(26)27/h6-11,23H,5,12H2,1-4H3
ATZJWCYUEQONCK-UHFFFAOYSA-N
CCOC1=C(OC(Br)=C1)C1=CC(C)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1C
C24H23BrF2N4O4S
null
null
1-(2-{[4-(5-bromo-3-ethoxyfuran-2-yl)-2,5-dimethylphenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H13BrClF2N3O/c1-3-15-19(27-16-5-4-10(9-24)6-12(16)20)18(26(2)25-15)17-13(22)7-11(21)8-14(17)23/h4-8H,3H2,1-2H3
ATZPGWLVTMBKDV-UHFFFAOYSA-N
CCC1=NN(C)C(=C1OC1=C(Br)C=C(C=C1)C#N)C1=C(F)C=C(Cl)C=C1F
C19H13BrClF2N3O
null
null
3-bromo-4-{[5-(4-chloro-2,6-difluorophenyl)-3-ethyl-1-methyl-1H-pyrazol-4-yl]oxy}benzonitrile
null
null
null
InChI=1S/C18H15Cl3FN3O2/c19-12-4-5-13(16(21)15(12)20)24-25-18(27)14-11(6-7-23-17(14)26)9-2-1-3-10(22)8-9/h1-5,8,11,14,24H,6-7H2,(H,23,26)(H,25,27)
ATZULDXOOUCXPZ-UHFFFAOYSA-N
FC1=CC=CC(=C1)C1CCNC(=O)C1C(=O)NNC1=C(Cl)C(Cl)=C(Cl)C=C1
C18H15Cl3FN3O2
null
null
4-(3-fluorophenyl)-2-oxo-N'-(2,3,4-trichlorophenyl)piperidine-3-carbohydrazide
null
null
null
InChI=1S/C27H25ClN10O2/c1-3-36(4-2)15-23-30-10-11-37(23)19-8-9-21(20(28)13-19)32-26(39)24-22(14-29)31-16-38(24)18-7-5-6-17(12-18)25-33-27(40)35-34-25/h5-13,16H,3-4,15H2,1-2H3,(H,32,39)(H2,33,34,35,40)
ATZYVKVKQMSDEG-UHFFFAOYSA-N
CCN(CC)CC1=NC=CN1C1=CC(Cl)=C(NC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NNC(=O)N2)C#N)C=C1
C27H25ClN10O2
null
null
N-(2-chloro-4-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}phenyl)-4-cyano-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C26H24F2N4O3/c1-15-12-19(16(2)30-21-7-5-4-6-18(21)25(34)35-3)23-31-22(17-8-10-26(27,28)11-9-17)20(13-29)24(33)32(23)14-15/h4-8,12,14,16,30H,9-11H2,1-3H3/t16-/m1/s1
ATZZWTOEGNSWDF-MRXNPFEDSA-N
COC(=O)C1=C(N[C@H](C)C2=CC(C)=CN3C(=O)C(C#N)=C(N=C23)C2=CCC(F)(F)CC2)C=CC=C1
C26H24F2N4O3
COC(=O)C1=C(NC(C)C2=CC(C)=CN3C(=O)C(C#N)=C(N=C23)C2=CCC(F)(F)CC2)C=CC=C1
null
methyl 2-{[(1R)-1-[3-cyano-2-(4,4-difluorocyclohex-1-en-1-yl)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino}benzoate
null
null
null
InChI=1S/C22H26FIO4Si/c1-22(2,3)29(15-10-6-4-7-11-15,16-12-8-5-9-13-16)27-14-17(24)20-19(25)18(23)21(26)28-20/h4-13,17-20,25H,14H2,1-3H3/t17-,18+,19-,20+/m0/s1
AUAGXMWNBQERFR-ZGXWSNOMSA-N
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]([C@@H]3[C@H]([C@H](C(=O)O3)F)O)I
C22H26FIO4Si
CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCC(C3C(C(C(=O)O3)F)O)I
(3R,4R,5S)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-iodoethyl]-3-fluoro-4-hydroxyoxolan-2-one
(3R,4R,5S)-5-[(1S)-2-[(tert-butyldiphenylsilyl)oxy]-1-iodoethyl]-3-fluoro-4-hydroxyoxolan-2-one
null
null
null
InChI=1S/C15H8ClF4N3O2S/c1-7-5-21-6-10(17)12(7)23-14(24)25-13(22-23)8-2-3-9(16)11(4-8)26-15(18,19)20/h2-6H,1H3
AUAITHWEVGYLGK-UHFFFAOYSA-N
CC1=CN=CC(F)=C1N1N=C(OC1=O)C1=CC(SC(F)(F)F)=C(Cl)C=C1
C15H8ClF4N3O2S
null
null
5-{4-chloro-3-[(trifluoromethyl)sulfanyl]phenyl}-3-(3-fluoro-5-methylpyridin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C28H27N7O6S/c1-17(14-29)23(36)30-28(39-3)25(38)35-21(20(15-40-26(28)35)16-42-27-31-32-33-34(27)2)24(37)41-22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22,26H,15-16H2,1-3H3,(H,30,36)/t17-,26+,28-/m0/s1
AUALGDMGYFIWTP-WDXFSKPBSA-N
[H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)[C@@H](C)C#N)OC)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
C28H27N7O6S
[H]C12OCC(CSC3=NN=NN3C)=C(N1C(=O)C2(NC(=O)C(C)C#N)OC)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
null
diphenylmethyl (6R,7R)-7-[(2S)-2-cyano-2-methylacetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C20H15ClN4O4/c1-2-7-29-20(26)9-16(13-3-5-15(21)6-4-13)17(10-22)14-8-19(25(27)28)18(11-23)24-12-14/h2-6,8,12,16-17H,1,7,9H2/t16-,17+/m0/s1
AUAMEAROQAAUHF-DLBZAZTESA-N
ClC1=CC=C(C=C1)[C@H](CC(=O)OCC=C)[C@H](C#N)C1=CN=C(C#N)C(=C1)[N](=O)=O
C20H15ClN4O4
null
null
prop-2-en-1-yl (3R,4S)-3-(4-chlorophenyl)-4-cyano-4-(6-cyano-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C26H30F2N2O6S.C2HF3O2/c1-35-24-11-9-19(15-25(24)36-26(27)28)21(13-17-6-4-3-5-7-17)29-16-20(31)12-18-8-10-23(32)22(14-18)30-37(2,33)34;3-2(4,5)1(6)7/h3-11,14-15,20-21,26,29-32H,12-13,16H2,1-2H3;(H,6,7)/t20-,21+;/m0./s1
AUANBCANFCPPRP-JUDYQFGCSA-N
OC(=O)C(F)(F)F.COC1=C(OC(F)F)C=C(C=C1)[C@@H](CC1=CC=CC=C1)NC[C@@H](O)CC1=CC(N[S](C)(=O)=O)=C(O)C=C1
C28H31F5N2O8S
null
null
N-{5-[(2S)-3-{[(1R)-1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-phenylethyl]amino}-2-hydroxypropyl]-2-hydroxyphenyl}methanesulfonamide; trifluoroacetic acid
null
null
null
InChI=1S/C14H12Cl2N6O2/c1-14(7-17,8-24-13-19-3-2-10(15)21-13)22-12(23)4-9-5-18-6-11(16)20-9/h2-3,5-6H,4,8H2,1H3,(H,22,23)
AUAQSZAWQUTSLT-UHFFFAOYSA-N
CC(COC1=NC=CC(Cl)=N1)(NC(=O)CC1=NC(Cl)=CN=C1)C#N
C14H12Cl2N6O2
null
null
2-(6-chloropyrazin-2-yl)-N-{2-[(4-chloropyrimidin-2-yl)oxy]-1-cyano-1-methylethyl}acetamide
null
null
null
InChI=1S/C18H23BrN4O3/c1-11-7-6-8-20-15(11)16-13(19)10-23(21-16)18(3,4)17(26)22(5)12(2)9-14(24)25/h6-8,10,12H,9H2,1-5H3,(H,24,25)
AUAXKPBTEKCZNV-UHFFFAOYSA-N
CC(CC(O)=O)N(C)C(=O)C(C)(C)N1C=C(Br)C(=N1)C1=C(C)C=CC=N1
C18H23BrN4O3
null
null
3-{2-[4-bromo-3-(3-methylpyridin-2-yl)-1H-pyrazol-1-yl]-N,2-dimethylpropanamido}butanoic acid
null
null
null
InChI=1S/C14H19O3.C5H5.Fe/c1-4-12(11-8-6-7-9-11)13(10(3)15)14(16)17-5-2;1-2-4-5-3-1;/h6-9,12-13H,4-5H2,1-3H3;1-5H;/q2*-1;+2
AUAZPEXAUXIVHK-UHFFFAOYSA-N
[Fe++]123456789[C-]%10(C(C(C(C)=O)C(OCC)=O)CC)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH]7=[CH]8[CH-]91
C19H24FeO3
[Fe++]123456789[C-]%10(C(C(C(C)=O)C(OCC)=O)CC)[CH]1=[CH]2[CH]3=[CH]4%10.[CH]51=[CH]6[CH]7=[CH]8[CH-]91
null
6-(2-acetyl-1-ethoxy-1-oxopentan-3-yl)-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/C19H23FN4O6/c1-9-6-10(16(26)22-9)7-14(15(25)18(28)21-2)23-17(27)12-8-11(20)4-5-13(12)24-19(29)30-3/h4-5,8-10,14H,6-7H2,1-3H3,(H,21,28)(H,22,26)(H,23,27)(H,24,29)/t9-,10+,14+/m1/s1
AUBCPPTVFHDRMU-BFVZDQMLSA-N
C[C@@H]1C[C@H](C(=O)N1)C[C@@H](C(=O)C(=O)NC)NC(=O)C2=C(C=CC(=C2)F)NC(=O)OC
C19H23FN4O6
CC1CC(C(=O)N1)CC(C(=O)C(=O)NC)NC(=O)C2=C(C=CC(=C2)F)NC(=O)OC
methyl N-[4-fluoro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamate
methyl N-(4-fluoro-2-{[(2S)-3-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-1-(methylcarbamoyl)-1-oxopropan-2-yl]carbamoyl}phenyl)carbamate
null
null
null
InChI=1S/C64H48N4O/c1-68-33-10-18-59-53(17-9-19-61(59)68)51-36-50(37-52(38-51)64-66-62(45-11-3-2-4-12-45)65-63(67-64)48-28-29-49-40-69-34-32-47(49)35-48)44-26-22-42(23-27-44)41-20-24-43(25-21-41)46-30-31-58-56-15-6-5-13-54(56)55-14-7-8-16-57(55)60(58)39-46/h2-9,11-17,19-31,35-39H,10,18,32-34,40H2,1H3
AUBFGSYESCAONZ-UHFFFAOYSA-N
CN1CCCC2=C(C=CC=C12)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC2=C3C=CC=CC3=C3C=CC=CC3=C2C=C1)C1=NC(=NC(=N1)C1=CC=C2COCCC2=C1)C1=CC=CC=C1
C64H48N4O
null
null
5-{3-[4-(3,4-dihydro-1H-2-benzopyran-6-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-[4'-(triphenylen-2-yl)-[1,1'-biphenyl]-4-yl]phenyl}-1-methyl-1,2,3,4-tetrahydroquinoline
null
null
null
InChI=1S/C45H53FN2O9/c1-28-9-8-12-34-27-52-41-40(48-54-25-32-10-6-5-7-11-32)33(26-53-43(50)47-36-16-14-35(46)15-17-36)22-39(45(34,41)51)42(49)55-38-23-37(18-13-29(2)21-28)57-44(24-38)20-19-30(3)31(4)56-44/h5-17,22,28,30-31,37-39,41,51H,18-21,23-27H2,1-4H3,(H,47,50)/b9-8+,29-13+,34-12+,48-40-/t28?,30-,31+,37?,38?,39?,41...
AUBFIZBYPNLEHJ-SRMUOQHLSA-N
C[C@H]1CCC2(CC3CC(C\C=C(C)\CC(C)\C=C\C=C4/COC5\C(=N/OCC6=CC=CC=C6)C(COC(=O)NC6=CC=C(F)C=C6)=CC(C(=O)O3)[C@]45O)O2)O[C@@H]1C
C45H53FN2O9
null
null
[(5S,6R,10'E,14'E,16'E,21'Z,24'S)-21'-[(benzyloxy)imino]-24'-hydroxy-5,6,11',13'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl N-(4-fluorophenyl)carbamate
null
null
null
InChI=1S/C16H27N3O2/c1-15(2,3)18-10-12(20)11-8-7-9-17-13(11)14(21)19-16(4,5)6/h7-9,12,18,20H,10H2,1-6H3,(H,19,21)
AUBGAZHCUOSDEW-UHFFFAOYSA-N
CC(C)(C)NCC(O)C1=C(N=CC=C1)C(=O)NC(C)(C)C
C16H27N3O2
CC(C)(C)NCC(C1=C(N=CC=C1)C(=O)NC(C)(C)C)O
N-tert-butyl-3-[2-(tert-butylamino)-1-hydroxyethyl]pyridine-2-carboxamide
N-tert-butyl-3-[2-(tert-butylamino)-1-hydroxyethyl]pyridine-2-carboxamide
null
null
null
InChI=1S/C17H14F3NO2/c1-21-15(22)10-23-16(21)14-5-3-2-4-13(14)11-6-8-12(9-7-11)17(18,19)20/h2-9,16H,10H2,1H3
AUBGGUBHHCXVQJ-UHFFFAOYSA-N
CN1C(OCC1=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F
C17H14F3NO2
CN1C(OCC1=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F
3-methyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-4-one
3-methyl-2-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-1,3-oxazolidin-4-one
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000196","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000041","intermediateNodes":[...
null
null
InChI=1S/C20H24F3NO3/c1-4-16-18(24-17(5-2)13(3)19(16)25)10-11-26-12-14-6-8-15(9-7-14)27-20(21,22)23/h6-9H,4-5,10-12H2,1-3H3,(H,24,25)
AUBGRNJDONEDCF-UHFFFAOYSA-N
CCC1=NC(CCOCC2=CC=C(OC(F)(F)F)C=C2)=C(CC)C(O)=C1C
C20H24F3NO3
null
null
2,5-diethyl-3-methyl-6-(2-{[4-(trifluoromethoxy)phenyl]methoxy}ethyl)pyridin-4-ol
null
null
null
InChI=1S/C22H26O7S/c1-5-7-16-19-17(28-21(16)14-8-10-15(11-9-14)27-6-2)12-13-18(29-30(4,24)25)20(19)22(23)26-3/h8-13,16,21H,5-7H2,1-4H3
AUBIKHIOUCRZLU-UHFFFAOYSA-N
CCCC1C(OC2=CC=C(O[S](C)(=O)=O)C(C(=O)OC)=C12)C1=CC=C(OCC)C=C1
C22H26O7S
CCCC1C(OC2=CC=C(OS(C)(=O)=O)C(C(=O)OC)=C12)C1=CC=C(OCC)C=C1
null
methyl 2-(4-ethoxyphenyl)-5-(methanesulfonyloxy)-3-propyl-2,3-dihydro-1-benzofuran-4-carboxylate
null
null
null
InChI=1S/C23H18F4N4O2/c1-29-21(32)16-9-8-15(11-18(16)24)31-20-5-3-2-4-19(20)30(22(31)33)14-7-6-13(12-28)17(10-14)23(25,26)27/h2-3,6-11,19-20H,4-5H2,1H3,(H,29,32)/t19-,20-/m1/s1
AUBNCGVAOLBKQP-YLBUIOQXSA-N
[H][C@@]12CC=CC[C@@]1([H])N(C(=O)N2C1=CC(F)=C(C=C1)C(=O)NC)C1=CC(=C(C=C1)C#N)C(F)(F)F
C23H18F4N4O2
null
null
4-[(3aR,7aR)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxo-2,3,3a,4,7,7a-hexahydro-1H-1,3-benzodiazol-1-yl]-2-fluoro-N-methylbenzamide
null
null
null