Attachment II Final Chemical List.xlsx

XLSX spreadsheet 1 MB Posted May 20, 2020

Attached to: ORGANIC CHEMICALS - AMENDMENT II
Solicitation number: 1333ND20QNB640217
Issued by: Department of Commerce National Institute of Standards and Technology

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File	Type	Posted
Tandem Only.pdf	PDF	May 28, 2020
Bothpdf.pdf	PDF	May 28, 2020
Attachment I Final SOW.docx	DOCX document	May 20, 2020
COMBINED SYNOPSIS.docx	DOCX document	May 20, 2020

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Sheet 1-Both

Structure_ID	CNC_ID	Purity	InChIKey (No stereochemistry)	MW	InChIKey	SMILES	InChI	Price	Comments
70742906	424769025	0	WHIBWOZZFXEMNL	321.16	WHIBWOZZFXEMNL-UHFFFAOYSA-N	O=c1c(Cl)nc(Cl)c(-c2ccccc2)n1Cc1ccco1	InChI=1S/C15H10Cl2N2O2/c16-13-12(10-5-2-1-3-6-10)19(15(20)14(17)18-13)9-11-7-4-8-21-11/h1-8H,9H2
28505478	390554479	0	XBOQCIVRIFOJCP	262.01	XBOQCIVRIFOJCP-UHFFFAOYSA-N	N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	InChI=1S/C7HCl2N3O4/c8-5-3(2-10)1-4(11(13)14)6(9)7(5)12(15)16/h1H
70252696	457508754	95	CRXGGNZLPTXQHB	183.04	CRXGGNZLPTXQHB-UHFFFAOYSA-N	CC(CO)(CO)CBr	InChI=1S/C5H11BrO2/c1-5(2-6,3-7)4-8/h7-8H,2-4H2,1H3
161351550	375279482	0	HZWBLFWDSWTRPC	224.26	HZWBLFWDSWTRPC-UHFFFAOYSA-N	CCOC(=O)C(C)Oc1cccc(OC)c1	InChI=1S/C12H16O4/c1-4-15-12(13)9(2)16-11-7-5-6-10(8-11)14-3/h5-9H,4H2,1-3H3
28803393	68598146	90	FHMRJRSOWRCSKA	201.18	FHMRJRSOWRCSKA-UHFFFAOYSA-N	O=C=NS(=O)(=O)c1ccc(F)cc1	InChI=1S/C7H4FNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H
27933000	1280624869	0	SFRJKPJFXZQVIA	278.33	SFRJKPJFXZQVIA-UHFFFAOYSA-N	Cc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1	InChI=1S/C13H14N2O3S/c1-9-2-5-11(6-3-9)15-12-7-4-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)
214036446	2030219353	97	IXCSYEVJOAWXRH	330.34	IXCSYEVJOAWXRH-UHFFFAOYSA-N	O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1	InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H
28193893	249463241	0	MVMATNKFDAXVDH	279.52	MVMATNKFDAXVDH-UHFFFAOYSA-N	CCOc1cc(C=O)c(Br)c(Cl)c1O	InChI=1S/C9H8BrClO3/c1-2-14-6-3-5(4-12)7(10)8(11)9(6)13/h3-4,13H,2H2,1H3
258813578	1762269872	95	PXIOYTIEFZXIMY	249.52	PXIOYTIEFZXIMY-UHFFFAOYSA-N	Clc1cncc2sc(Br)nc12	InChI=1S/C6H2BrClN2S/c7-6-10-5-3(8)1-9-2-4(5)11-6/h1-2H
30553968	412109642	0	KBWHYRUAHXHHFO	177.07	KBWHYRUAHXHHFO-UHFFFAOYSA-N	BrCc1ccsc1	InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
28829552	2202297732	95	JCJUKCIXTRWAQY	188.18	JCJUKCIXTRWAQY-UHFFFAOYSA-N	O=C(O)c1cccc2cc(O)ccc12	InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
101060357	156332536	90	KANLQQZRNHDXHE	230.13	KANLQQZRNHDXHE-UHFFFAOYSA-N	Cc1cc(Br)ccc1C(N)=S	InChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
27260018	640765539	92	VCZGAOMAWKGNEF	328.33	VCZGAOMAWKGNEF-UHFFFAOYSA-N	O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	InChI=1S/C16H16N4O4/c21-19(22)15-5-1-13(2-6-15)17-9-11-18(12-10-17)14-3-7-16(8-4-14)20(23)24/h1-8H,9-12H2
30058911	183174470	92	NSIXQDMKFBNVGX	320.39	NSIXQDMKFBNVGX-UHFFFAOYSA-N	N#Cc1ccc(OCCCCCCOc2ccc(C#N)cc2)cc1	InChI=1S/C20H20N2O2/c21-15-17-5-9-19(10-6-17)23-13-3-1-2-4-14-24-20-11-7-18(16-22)8-12-20/h5-12H,1-4,13-14H2
70799289	375269373	0	ARKJMTOSOBNTRN	260.31	ARKJMTOSOBNTRN-UHFFFAOYSA-N	COc1cccc(Sc2ccccc2)c1C(=O)O	InChI=1S/C14H12O3S/c1-17-11-8-5-9-12(13(11)14(15)16)18-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,16)
27938370	509440789	0	FLCPERRDPXWFDK	183.25	FLCPERRDPXWFDK-UHFFFAOYSA-N	CC(=O)CC(=O)NC1CCCCC1	InChI=1S/C10H17NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,11,13)
30457105	375280226	0	OSFCGPVNQAPOHW	196.68	OSFCGPVNQAPOHW-UHFFFAOYSA-N	CC(O)(c1ccc(Cl)cc1)C1CC1	InChI=1S/C11H13ClO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3
311296761	1280649349	0	IQYUMMQGKQJXIB	291.33	IQYUMMQGKQJXIB-UHFFFAOYSA-N	CC(C)(C)OC(=O)N1CCN2C(C1)C(=O)NS2(=O)=O	InChI=1S/C10H17N3O5S/c1-10(2,3)18-9(15)12-4-5-13-7(6-12)8(14)11-19(13,16)17/h7H,4-6H2,1-3H3,(H,11,14)
70587438	375307410	0	AZFUMZRIDXIUQM	156.27	AZFUMZRIDXIUQM-UHFFFAOYSA-N	C=CC(O)C(CC)CCCC	InChI=1S/C10H20O/c1-4-7-8-9(5-2)10(11)6-3/h6,9-11H,3-5,7-8H2,1-2H3
70885568	375256587	0	ACOFACMTVIGUGM	180.16	ACOFACMTVIGUGM-UHFFFAOYSA-N	COC(=O)C(=O)c1ccc(O)cc1	InChI=1S/C9H8O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,10H,1H3
28843830	321744816	0	XSLYISNQTJHKMP	425.99	XSLYISNQTJHKMP-UHFFFAOYSA-N	O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16
116261175	249468965	0	DGPHYMXDTCVORL	197.2	DGPHYMXDTCVORL-UHFFFAOYSA-N	NC1CCC(OCC(F)(F)F)CC1	InChI=1S/C8H14F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h6-7H,1-5,12H2
947252827	1063799885	98	VOVZXURTCKPRDQ	449.85	VOVZXURTCKPRDQ-CQSZACIVSA-N	O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1	InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
28804143	375312979	0	ZEOGFXACYDZIKN	246.38	ZEOGFXACYDZIKN-UHFFFAOYSA-N	CCOC(=O)C(C[Si](C)(C)C)C(=O)OCC	InChI=1S/C11H22O4Si/c1-6-14-10(12)9(8-16(3,4)5)11(13)15-7-2/h9H,6-8H2,1-5H3
28704693	1683694531	90	KRSBPLFMLHNMPU	296.35	KRSBPLFMLHNMPU-UHFFFAOYSA-N	Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1	InChI=1S/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
249437778	497690495	0	AIEGIFIEQXZBCP	182.53	AIEGIFIEQXZBCP-UHFFFAOYSA-N	FC(F)(F)c1cnc(Cl)cn1	InChI=1S/C5H2ClF3N2/c6-4-2-10-3(1-11-4)5(7,8)9/h1-2H
30413608	1280637353	0	RXZWAMINHJDYKW	396.09	RXZWAMINHJDYKW-UHFFFAOYSA-N	C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C9H3F15/c1-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h2H,1H2
70792254	390350462	0	DGZQEAKNZXNTNL	213.12	DGZQEAKNZXNTNL-UHFFFAOYSA-N	CCC(C)c1ccc(Br)cc1	InChI=1S/C10H13Br/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3H2,1-2H3
27500807	14306266	92	YQYQXBOOGVRRKI	211.69	YQYQXBOOGVRRKI-UHFFFAOYSA-N	Cc1cc(C)c(NC(=O)CCl)c(C)c1	InChI=1S/C11H14ClNO/c1-7-4-8(2)11(9(3)5-7)13-10(14)6-12/h4-5H,6H2,1-3H3,(H,13,14)
28817042	117277475	90	RHZBRCQIKQUQHQ	223.62	RHZBRCQIKQUQHQ-UHFFFAOYSA-N	O=C(Cl)CN1C(=O)c2ccccc2C1=O	InChI=1S/C10H6ClNO3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2
29516317	428740673	0	JMPOIZCOJJMTHI	327.3	JMPOIZCOJJMTHI-UHFFFAOYSA-N	O=C(CCn1cnc2c(O)ncnc21)Nc1ccc(C(=O)O)cc1	InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
29355781	444018950	92	VSUPXUIIYYFQDG	233.31	VSUPXUIIYYFQDG-UHFFFAOYSA-N	COC(=O)c1ccc(CN2CCCCC2)cc1	InChI=1S/C14H19NO2/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
27416916	12839126	92	AFGPVXVFZRRJGM	436.52	AFGPVXVFZRRJGM-UHFFFAOYSA-N	O=C(Nc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3)cc2)cc1	InChI=1S/C27H24N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h1-18H,19H2,(H2,28,30,32)(H2,29,31,33)
28982159	491594956	0	MTGLHUXETAKGDB	254.05	MTGLHUXETAKGDB-UHFFFAOYSA-N	O=C(O)c1sccc1I	InChI=1S/C5H3IO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
27678770	394385790	0	XPNBOEYBQIADSG	359.33	XPNBOEYBQIADSG-UHFFFAOYSA-N	COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1	InChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
28452422	375310335	0	PYOLPWAVSYVLMM	179.99	PYOLPWAVSYVLMM-UHFFFAOYSA-N	CN1C(=O)C(Cl)=C(Cl)C1=O	InChI=1S/C5H3Cl2NO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
135819674	457032503	95	JMJHJCFWTNRPEI	304.17	JMJHJCFWTNRPEI-UHFFFAOYSA-N	CC(C)c1cc(I)cc(C(C)C)c1O	InChI=1S/C12H17IO/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3
161495497	375305420	0	QZLZJNUWMBIFIL	254.72	QZLZJNUWMBIFIL-UHFFFAOYSA-N	Clc1cccc(-c2cc(-c3ccccc3)n[nH]2)c1	InChI=1S/C15H11ClN2/c16-13-8-4-7-12(9-13)15-10-14(17-18-15)11-5-2-1-3-6-11/h1-10H,(H,17,18)
28498903	491593666	0	LSTBDYVWQHHYHU	235.11	LSTBDYVWQHHYHU-UHFFFAOYSA-N	ClC1(Cl)c2ccccc2-c2ccccc21	InChI=1S/C13H8Cl2/c14-13(15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
28507366	428740230	0	ZMOOAVPSGXARRF	198.27	ZMOOAVPSGXARRF-UHFFFAOYSA-N	O=C(S)c1ccc(C(=O)S)cc1	InChI=1S/C8H6O2S2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H,9,11)(H,10,12)
184121619	2477280869	95	XGGHEBGOZWCTKF	209.55	XGGHEBGOZWCTKF-UHFFFAOYSA-N	O=C(Cl)c1ccc(C(F)(F)F)cn1	InChI=1S/C7H3ClF3NO/c8-6(13)5-2-1-4(3-12-5)7(9,10)11/h1-3H
27614214	388703209	95	NQTLZJODEOHALT	205.13	NQTLZJODEOHALT-UHFFFAOYSA-N	Nc1cc(C(F)(F)F)ccc1C(=O)O	InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)
27696959	320215322	85	UMCZASJYJMNHFL	243.39	UMCZASJYJMNHFL-UHFFFAOYSA-N	C=CCC1(NCCc2ccccc2)CCCCC1	InChI=1S/C17H25N/c1-2-12-17(13-7-4-8-14-17)18-15-11-16-9-5-3-6-10-16/h2-3,5-6,9-10,18H,1,4,7-8,11-15H2
28506191	390347764	0	NAXPJDCDIPVXNE	176.43	NAXPJDCDIPVXNE-UHFFFAOYSA-N	NC(=O)C(Cl)(Cl)CCl	InChI=1S/C3H4Cl3NO/c4-1-3(5,6)2(7)8/h1H2,(H2,7,8)
28800753	68589192	90	YMGYSVVJRMSEGU	341.97	YMGYSVVJRMSEGU-UHFFFAOYSA-N	FC(F)C(F)(F)C(F)(F)C(F)(F)CI	InChI=1S/C5H3F8I/c6-2(7)4(10,11)5(12,13)3(8,9)1-14/h2H,1H2
327233297	491595659	0	PLYXMAYYYOIEJW	237.45	PLYXMAYYYOIEJW-UHFFFAOYSA-N	O=Cc1cc(Br)cc(Cl)c1F	InChI=1S/C7H3BrClFO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H
70629265	313839421	95	YZYCNKBQLMRDMT	139.2	YZYCNKBQLMRDMT-UHFFFAOYSA-N	CC(C#N)C(=O)C(C)(C)C	InChI=1S/C8H13NO/c1-6(5-9)7(10)8(2,3)4/h6H,1-4H3
30379582	375259635	0	GGCXLVWDCPTFMN	206.99	GGCXLVWDCPTFMN-UHFFFAOYSA-N	OP(OCCCl)OCCCl	InChI=1S/C4H9Cl2O3P/c5-1-3-8-10(7)9-4-2-6/h7H,1-4H2
29422442	40897400	95	BNRXAOCOHIHDTC	220.32	BNRXAOCOHIHDTC-UHFFFAOYSA-N	Cc1cc(NC(=O)N(C)C)ccc1C(C)C	InChI=1S/C13H20N2O/c1-9(2)12-7-6-11(8-10(12)3)14-13(16)15(4)5/h6-9H,1-5H3,(H,14,16)
28486017	12228453	90	OICCRSUCOIYODF	223.23	OICCRSUCOIYODF-UHFFFAOYSA-N	COC(=O)c1cc(NC(C)=O)ccc1OC	InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-10(15-2)9(6-8)11(14)16-3/h4-6H,1-3H3,(H,12,13)
30491210	299909512	0	GDVCEQRAPMIJBG	175.19	GDVCEQRAPMIJBG-UHFFFAOYSA-N	COc1cccc2[nH]cc(C=O)c12	InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
28715693	333211359	95	BHIFXIATEXVOQA	398.96	BHIFXIATEXVOQA-UHFFFAOYSA-N	Cc1c(CBr)c(C)c(CBr)c(C)c1CBr	InChI=1S/C12H15Br3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H2,1-3H3
27680616	390356900	0	MYRRBWKIXOAHFA	266.39	MYRRBWKIXOAHFA-UHFFFAOYSA-N	c1ccc2sc(-c3cc4ccccc4s3)cc2c1	InChI=1S/C16H10S2/c1-3-7-13-11(5-1)9-15(17-13)16-10-12-6-2-4-8-14(12)18-16/h1-10H
28506545	390554466	0	QPAWSFWKAUAJKW	158.2	QPAWSFWKAUAJKW-UHFFFAOYSA-N	CCCC1(C)COC(=O)OC1	InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3
28502179	249325047	92	GSHVAQAKBLEIEY	194.25	GSHVAQAKBLEIEY-UHFFFAOYSA-N	CCCCS(=O)(=O)CCC(=O)O	InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
28506538	428740211	0	VQLURHRLTDWRLX	249.35	VQLURHRLTDWRLX-UHFFFAOYSA-N	CCCCCCCCC(=O)Nc1ccc(O)cc1	InChI=1S/C15H23NO2/c1-2-3-4-5-6-7-8-15(18)16-13-9-11-14(17)12-10-13/h9-12,17H,2-8H2,1H3,(H,16,18)
27100403	239414251	92	XZTLRBKHOHDMTG	410.33	XZTLRBKHOHDMTG-UHFFFAOYSA-N	CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21	InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3
27563288	12874230	92	CXXWYBQCIBCFRI	335.34	CXXWYBQCIBCFRI-UHFFFAOYSA-N	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2[N+](=O)[O-])cc1	InChI=1S/C14H13N3O5S/c1-10(18)15-11-6-8-12(9-7-11)23(21,22)16-13-4-2-3-5-14(13)17(19)20/h2-9,16H,1H3,(H,15,18)
70244934	424769313	0	BHRQUXYWDFJWFB	275.35	BHRQUXYWDFJWFB-UHFFFAOYSA-N	CCOC(=O)C1CN(CCc2ccccc2)CCC1=O	InChI=1S/C16H21NO3/c1-2-20-16(19)14-12-17(11-9-15(14)18)10-8-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
30231220	344669600	90	LWTBKXCBXFZYDR	295.38	LWTBKXCBXFZYDR-UHFFFAOYSA-N	CCCC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC	InChI=1S/C16H25NO4/c1-6-9-12-13(15(18)20-7-2)10(4)17-11(5)14(12)16(19)21-8-3/h12,17H,6-9H2,1-5H3
29783059	320146028	85	SYKAZDSPTNFPJX	254.28	SYKAZDSPTNFPJX-UHFFFAOYSA-N	COc1ccccc1OC(=O)/C=C/c1ccccc1	InChI=1S/C16H14O3/c1-18-14-9-5-6-10-15(14)19-16(17)12-11-13-7-3-2-4-8-13/h2-12H,1H3
27557946	295178961	0	VLNPUVFEUOBXDK	190.2	VLNPUVFEUOBXDK-UHFFFAOYSA-N	C/C(C=O)=C\c1ccc2c(c1)OCO2	InChI=1S/C11H10O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3
28806562	72548487	90	XKFPNHDGLSYZRC	141.21	XKFPNHDGLSYZRC-UHFFFAOYSA-N	CC(=O)N1CCCC(C)C1	InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3
387843777	424774897	0	OZZFJGCAYWBVBI	318.28	OZZFJGCAYWBVBI-UHFFFAOYSA-N	CC1(c2ccc(F)cc2F)OC(=O)N(Nc2ccccc2)C1=O	InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3
28764403	1842716676	90	MADRVGBADLFHMO	231.3	MADRVGBADLFHMO-UHFFFAOYSA-N	C1=Cc2cccc(OCC3CNCCO3)c2C1	InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2
28806395	344664890	90	FRZPYFUNNLIMEC	259.22	FRZPYFUNNLIMEC-UHFFFAOYSA-N	Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1	InChI=1S/C12H9N3O4/c13-12-7-10(15(18)19)5-6-11(12)8-1-3-9(4-2-8)14(16)17/h1-7H,13H2
29510858	1063799849	98	ZEZGJKSEBRELAS	383.45	ZEZGJKSEBRELAS-PEDHHIEDSA-N	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC	InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
27114831	517299543	95	POFMQEVZKZVAPQ	340.42	POFMQEVZKZVAPQ-UHFFFAOYSA-N	CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21	InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3
316044599	1521947833	0	GEAURNZYUSYOAH	198.13	GEAURNZYUSYOAH-UHFFFAOYSA-N	Oc1cc(F)c(-n2cnnn2)cc1F	InChI=1S/C7H4F2N4O/c8-4-2-7(14)5(9)1-6(4)13-3-10-11-12-13/h1-3,14H
27890137	100608497	90	HVIAEALBBMNFIW	310.35	HVIAEALBBMNFIW-UHFFFAOYSA-N	O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21	InChI=1S/C19H18O4/c20-17(21)9-11-19(12-10-18(22)23)15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H,20,21)(H,22,23)
27406736	150019294	90	PJJIBDCCVASVHS	258.35	PJJIBDCCVASVHS-UHFFFAOYSA-N	Cc1nnc2c3c4c(sc3ncn12)CC(C)CC4	InChI=1S/C13H14N4S/c1-7-3-4-9-10(5-7)18-13-11(9)12-16-15-8(2)17(12)6-14-13/h6-7H,3-5H2,1-2H3
27928652	100616728	90	JNFBSDIDVPDZHB	256.37	JNFBSDIDVPDZHB-UHFFFAOYSA-N	CCCCN1C(=O)CC(=O)N(CCCC)C1=S	InChI=1S/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3
28517170	371378361	95	LQGKMKBNHAFRBV	425.44	LQGKMKBNHAFRBV-IBGZPJMESA-N	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc([N+](=O)[O-])cc1	InChI=1S/C22H23N3O6/c1-22(2,3)31-21(27)24-19(12-14-13-23-18-7-5-4-6-17(14)18)20(26)30-16-10-8-15(9-11-16)25(28)29/h4-11,13,19,23H,12H2,1-3H3,(H,24,27)/t19-/m0/s1
28422746	110972239	0	HEWLDHSFOQXCSI	280.84	HEWLDHSFOQXCSI-UHFFFAOYSA-N	CCCCCCCCCCc1ccc(C(=O)Cl)cc1	InChI=1S/C17H25ClO/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19/h11-14H,2-10H2,1H3
161434030	375294297	0	XEYAZDHOOLYSMN	184.1	XEYAZDHOOLYSMN-UHFFFAOYSA-N	N#Cc1cc(F)c(F)cc1[N+](=O)[O-]	InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)7(11(12)13)2-6(5)9/h1-2H
27192119	364435	90	HUWIYJREHSBOEO	188.27	HUWIYJREHSBOEO-UHFFFAOYSA-N	CNC(C)Cc1c[nH]c2ccccc12	InChI=1S/C12H16N2/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3
27934994	375279969	0	VZTHTEUIDBTOLX	152.24	VZTHTEUIDBTOLX-UHFFFAOYSA-N	N#CCCCCN1CCCC1	InChI=1S/C9H16N2/c10-6-2-1-3-7-11-8-4-5-9-11/h1-5,7-9H2
117279980	321746563	0	ZQASITYRQOCACA	360.48	ZQASITYRQOCACA-UHFFFAOYSA-N	CC1(c2ccccc2P(C2CCCCC2)C2CCCCC2)OCCO1	InChI=1S/C22H33O2P/c1-22(23-16-17-24-22)20-14-8-9-15-21(20)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19H,2-7,10-13,16-17H2,1H3
28924346	375303397	0	MFXWOYIWKNJHPC	253.24	MFXWOYIWKNJHPC-UHFFFAOYSA-N	CCOP(=O)(Cc1ccc(C#N)cc1)OCC	InChI=1S/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3
28800831	1280630069	0	SKRWRXWNQFQGRU	348.1	SKRWRXWNQFQGRU-UHFFFAOYSA-N	CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
27183914	320181636	85	RLRJZOHJBHQUJQ	276.51	RLRJZOHJBHQUJQ-UHFFFAOYSA-N	O=C1C(Cl)=C(Cl)C(=O)N1c1cccc(Cl)c1	InChI=1S/C10H4Cl3NO2/c11-5-2-1-3-6(4-5)14-9(15)7(12)8(13)10(14)16/h1-4H
40568062	414331456	95	PUTBARDRYLXING	269.19	PUTBARDRYLXING-UHFFFAOYSA-N	Brc1ccc(CN2CCCNCC2)cc1	InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
28510560	390554019	0	BEUHDGOCAVMIQO	440.7	BEUHDGOCAVMIQO-UHFFFAOYSA-N	Brc1cc(Br)c(I)c(Br)c1	InChI=1S/C6H2Br3I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
27680585	249385620	92	ZRYGVBRPRKRFHJ	196.27	ZRYGVBRPRKRFHJ-UHFFFAOYSA-N	Cc1ccc(SCCC(=O)O)cc1	InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
28829374	412121858	95	JFLSOKIMYBSASW	313.23	JFLSOKIMYBSASW-UHFFFAOYSA-N	Clc1ccccc1C(Cl)(c1ccccc1)c1ccccc1	InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H
30555710	490047327	95	PMZTXJBJUNAPSO	160.21	PMZTXJBJUNAPSO-UHFFFAOYSA-N	CCOC(C)(OCC)C(C)=O	InChI=1S/C8H16O3/c1-5-10-8(4,7(3)9)11-6-2/h5-6H2,1-4H3
28665771	390353651	0	LFJKVEOWXYKQGT	142.19	LFJKVEOWXYKQGT-UHFFFAOYSA-N	Nc1ncnc(S)c1N	InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
27093943	120984467	90	HKRNYOZJJMFDBV	328.39	HKRNYOZJJMFDBV-UHFFFAOYSA-N	COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1	InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11-14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3
27091209	320145927	85	WVXNFQGAMQFCSX	250.16	WVXNFQGAMQFCSX-UHFFFAOYSA-N	O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)
70755682	508624817	95	FNFSOYGIQWSIEX	224.26	FNFSOYGIQWSIEX-UHFFFAOYSA-N	CCC(=O)c1cc(OC)c(OC)c(OC)c1	InChI=1S/C12H16O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7H,5H2,1-4H3
28494795	1842718190	90	SXZDKXKPNUSOTB	216.29	SXZDKXKPNUSOTB-UHFFFAOYSA-N	NC(=S)CS(=O)(=O)c1ccccn1	InChI=1S/C7H8N2O2S2/c8-6(12)5-13(10,11)7-3-1-2-4-9-7/h1-4H,5H2,(H2,8,12)
27808925	424781463	0	WWCIFIOLOMCRET	286.3	WWCIFIOLOMCRET-UHFFFAOYSA-N	O=C(NNCNNC(=O)c1ccncc1)c1ccncc1	InChI=1S/C13H14N6O2/c20-12(10-1-5-14-6-2-10)18-16-9-17-19-13(21)11-3-7-15-8-4-11/h1-8,16-17H,9H2,(H,18,20)(H,19,21)
28510601	390554629	0	MEPMBCQGKRXQFC	164.21	MEPMBCQGKRXQFC-UHFFFAOYSA-N	CC(=O)N(C)Nc1ccccc1	InChI=1S/C9H12N2O/c1-8(12)11(2)10-9-6-4-3-5-7-9/h3-7,10H,1-2H3
28446817	7335308	90	JPVZXDNGPVCEIB	343.39	JPVZXDNGPVCEIB-UHFFFAOYSA-N	COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1	InChI=1S/C21H17N3O2/c1-26-17-11-9-14(10-12-17)21(25)22-16-6-4-5-15(13-16)20-23-18-7-2-3-8-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)
28606941	424772132	0	NMJNUBBLJFJUKE	289.64	NMJNUBBLJFJUKE-UHFFFAOYSA-N	Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	InChI=1S/C12H7ClF3NO2/c13-10-5-7(12(14,15)16)6-17-11(10)19-9-3-1-8(18)2-4-9/h1-6,18H
244320626	295175964	90	POSSTIHHKTXBTM	297.09	POSSTIHHKTXBTM-UHFFFAOYSA-M	Cc1ccc(I)c(S(=O)(=O)[O-])c1	InChI=1S/C7H7IO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H,9,10,11)/p-1
234796893	1762256024	95	KNCXTOYNERTOJO	299.99	KNCXTOYNERTOJO-UHFFFAOYSA-N	BrCc1ccc2cc(Br)ccc2c1	InChI=1S/C11H8Br2/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-6H,7H2
30445928	410537364	0	DDQGNGANBLTNFD	199.66	DDQGNGANBLTNFD-UHFFFAOYSA-N	CSc1nc2cc(Cl)ccc2o1	InChI=1S/C8H6ClNOS/c1-12-8-10-6-4-5(9)2-3-7(6)11-8/h2-4H,1H3
28799004	344671447	90	GJNCXCPHNRATIQ	192.06	GJNCXCPHNRATIQ-UHFFFAOYSA-N	O=C1CCCCCN1Br	InChI=1S/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2
30436890	344682325	90	QAUIAXORENGBSN	214.3	QAUIAXORENGBSN-UHFFFAOYSA-N	CCCCC(CC)COC(=O)CC(C)=O	InChI=1S/C12H22O3/c1-4-6-7-11(5-2)9-15-12(14)8-10(3)13/h11H,4-9H2,1-3H3
28416303	371387654	95	LPOZDKMXSPAATL	301.14	LPOZDKMXSPAATL-UHFFFAOYSA-N	O=c1cc(-c2ccccc2)oc2ccc(Br)cc12	InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
31277514	2008610161	90	MLIHWNHXHMKWJO	194.19	MLIHWNHXHMKWJO-UHFFFAOYSA-N	N#CCC(=O)NCCNC(=O)CC#N	InChI=1S/C8H10N4O2/c9-3-1-7(13)11-5-6-12-8(14)2-4-10/h1-2,5-6H2,(H,11,13)(H,12,14)
66456408	113928494	95	VRDXXLMDZOTSRM	217.24	VRDXXLMDZOTSRM-UHFFFAOYSA-N	COc1cccc(-c2ccc(N)c(F)c2)c1	InChI=1S/C13H12FNO/c1-16-11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,15H2,1H3
28783060	249454182	0	UIUWNILCHFBLEQ	100.12	UIUWNILCHFBLEQ-UHFFFAOYSA-N	C/C=C/CC(=O)O	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)
34989335	187716487	92	GBDMGESUVCCARA	192.25	GBDMGESUVCCARA-UHFFFAOYSA-N	Cn1c(S)nnc1-c1ccccn1	InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-4-2-3-5-9-6/h2-5H,1H3,(H,11,13)
235267291	1280642574	0	OSAXYMSBOKBMKC	276.67	OSAXYMSBOKBMKC-UHFFFAOYSA-N	Fc1ccc2nc(-c3ccccc3F)nc(Cl)c2c1	InChI=1S/C14H7ClF2N2/c15-13-10-7-8(16)5-6-12(10)18-14(19-13)9-3-1-2-4-11(9)17/h1-7H
27182004	375269718	0	VMVKLCXTXSSZSI	217.28	VMVKLCXTXSSZSI-UHFFFAOYSA-N	CC1(C)N=C(N)N=C(N)N1c1ccccc1	InChI=1S/C11H15N5/c1-11(2)15-9(12)14-10(13)16(11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H4,12,13,14,15)
29506913	1808556339	90	XZEUAXYWNKYKPL	457.61	XZEUAXYWNKYKPL-WDYNHAJCSA-N	COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1	InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m1/s1
28841637	320856650	95	QCPKTMACPAKCKW	176.17	QCPKTMACPAKCKW-UHFFFAOYSA-N	CC(C#N)c1ccc([N+](=O)[O-])cc1	InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
28667606	375255091	0	RVBKAFFMAQAFGK	153.14	RVBKAFFMAQAFGK-UHFFFAOYSA-N	COC(=O)c1ccc[n+]([O-])c1	InChI=1S/C7H7NO3/c1-11-7(9)6-3-2-4-8(10)5-6/h2-5H,1H3
28807063	110973082	0	IMQFZQVZKBIPCQ	398.57	IMQFZQVZKBIPCQ-UHFFFAOYSA-N	CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
28506275	375280143	0	MPJCIHOJXMCSIM	230.3	MPJCIHOJXMCSIM-UHFFFAOYSA-N	CCOC(=O)C(CCC(C)C)C(=O)OCC	InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
92156887	320600698	85	OODNYCRFXITGQK	193.25	OODNYCRFXITGQK-UHFFFAOYSA-N	NS(=O)(=O)c1ccsc1CO	InChI=1S/C5H7NO3S2/c6-11(8,9)5-1-2-10-4(5)3-7/h1-2,7H,3H2,(H2,6,8,9)
28813025	344682471	90	CBVDPTYIDMQDEO	202.34	CBVDPTYIDMQDEO-UHFFFAOYSA-N	CCCCCCCCCCOCCO	InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3
28827586	375307455	0	GGOHHUHCISYDOX	261.36	GGOHHUHCISYDOX-UHFFFAOYSA-N	CC1CCC(C(C)C)C(OC(=O)c2cccnc2)C1	InChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3
29302519	311765479	97	WWIBCNCKODGBTI	222.7	WWIBCNCKODGBTI-UHFFFAOYSA-N	O=C(Cl)c1ccc(-c2cccs2)cc1	InChI=1S/C11H7ClOS/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H
28510649	375307550	0	NEEDSGVZOLMNNC	268.35	NEEDSGVZOLMNNC-UHFFFAOYSA-N	C=CCOC(CC(OCC=C)OCC=C)OCC=C	InChI=1S/C15H24O4/c1-5-9-16-14(17-10-6-2)13-15(18-11-7-3)19-12-8-4/h5-8,14-15H,1-4,9-13H2
47026258	47026301	95	VJXYSIXJDWGJNR	155.95	VJXYSIXJDWGJNR-UHFFFAOYSA-N	NC(=O)C(F)Br	InChI=1S/C2H3BrFNO/c3-1(4)2(5)6/h1H,(H2,5,6)
30420495	1842652151	0	MSUHIIYPJIGYBH	244.26	MSUHIIYPJIGYBH-UHFFFAOYSA-N	CC(C(=O)O)c1ccc(-c2ccccc2F)cc1	InChI=1S/C15H13FO2/c1-10(15(17)18)11-6-8-12(9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3,(H,17,18)
30451646	12256404	90	MSZRPURXKHMSFF	194.25	MSZRPURXKHMSFF-UHFFFAOYSA-O	Cc1ccc(C(C[NH3+])CC(=O)O)cc1	InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/p+1
28807727	72546136	90	AWHORBWDEKTQAX	144.22	AWHORBWDEKTQAX-UHFFFAOYSA-N	CCCNC(=O)NCCC	InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)
28505570	1280625286	0	TZGSPUYRMKYMEN	212.72	TZGSPUYRMKYMEN-UHFFFAOYSA-N	CC(C)OC(CCCl)c1ccccc1	InChI=1S/C12H17ClO/c1-10(2)14-12(8-9-13)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
130022662	390361892	0	BEESBQNARXNIDL	224.61	BEESBQNARXNIDL-UHFFFAOYSA-N	NCCc1ncc(C(F)(F)F)cc1Cl	InChI=1S/C8H8ClF3N2/c9-6-3-5(8(10,11)12)4-14-7(6)1-2-13/h3-4H,1-2,13H2
27725795	12258928	90	LFVRLXRBMMFAGL	338.79	LFVRLXRBMMFAGL-UHFFFAOYSA-N	CCOC(=O)c1c(Cl)nnc(-c2ccccc2)c1-c1ccccc1	InChI=1S/C19H15ClN2O2/c1-2-24-19(23)16-15(13-9-5-3-6-10-13)17(21-22-18(16)20)14-11-7-4-8-12-14/h3-12H,2H2,1H3
28505163	497530447	0	IPNDIMIIGZSERC	238.33	IPNDIMIIGZSERC-UHFFFAOYSA-N	O=C(CS)OCCCCOC(=O)CS	InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2
28830700	2030196918	97	NZGMMENPUKHODD	178.27	NZGMMENPUKHODD-UHFFFAOYSA-N	CC(C)(C)c1ccc(CCO)cc1	InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
161359419	429242397	95	QXBPNBFQCNGDTQ	247.52	QXBPNBFQCNGDTQ-UHFFFAOYSA-N	CC(Br)C(=O)c1ccccc1Cl	InChI=1S/C9H8BrClO/c1-6(10)9(12)7-4-2-3-5-8(7)11/h2-6H,1H3
183041927	183042057	95	NTFSLRLKYHBFPY	165.24	NTFSLRLKYHBFPY-UHFFFAOYSA-N	CCNC(C)c1cccc(O)c1	InChI=1S/C10H15NO/c1-3-11-8(2)9-5-4-6-10(12)7-9/h4-8,11-12H,3H2,1-2H3
70624723	238557668	95	MIMWDGDLJCJLQS	123.15	MIMWDGDLJCJLQS-UHFFFAOYSA-N	Cc1ccc(O)nc1C	InChI=1S/C7H9NO/c1-5-3-4-7(9)8-6(5)2/h3-4H,1-2H3,(H,8,9)
29302852	110986043	0	CMTPCYKEUFDVAU	210.71	CMTPCYKEUFDVAU-UHFFFAOYSA-N	Cc1cc(S(=O)(=O)Cl)c(C)s1	InChI=1S/C6H7ClO2S2/c1-4-3-6(5(2)10-4)11(7,8)9/h3H,1-2H3
161524714	375311320	0	SNNVDGLEOWNXND	222.33	SNNVDGLEOWNXND-UHFFFAOYSA-N	CC(=O)OC1CC/C=C\CC/C=C\CCC1	InChI=1S/C14H22O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,14H,2,4,7,9-12H2,1H3
321512623	375291259	0	USFXMIIACRCGMB	161.23	USFXMIIACRCGMB-UHFFFAOYSA-N	CS/C(N)=N/C(=O)N(C)C	InChI=1S/C5H11N3OS/c1-8(2)5(9)7-4(6)10-3/h1-3H3,(H2,6,7,9)
35361770	375297518	0	WECBNRQPNXNRSJ	220.15	WECBNRQPNXNRSJ-UHFFFAOYSA-N	O=C(O)C(O)c1cccc(C(F)(F)F)c1	InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
27174797	12466648	90	MFBKELHPKHLNTH	324.42	MFBKELHPKHLNTH-UHFFFAOYSA-N	O=C(CCCCC(=O)NCc1ccccc1)NCc1ccccc1	InChI=1S/C20H24N2O2/c23-19(21-15-17-9-3-1-4-10-17)13-7-8-14-20(24)22-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,21,23)(H,22,24)
72956261	1842722353	98	HESZUPIXRNZIOI	312.8	HESZUPIXRNZIOI-UHFFFAOYSA-N	Clc1ccc2c(c1)NC(N1CCNCC1)=c1ccccc1=N2	InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2
180918214	1762305011	95	UBXUBYOEZMEUPZ	165.58	UBXUBYOEZMEUPZ-UHFFFAOYSA-N	CC(Cl)C(=O)NCC(=O)O	InChI=1S/C5H8ClNO3/c1-3(6)5(10)7-2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)
34657697	320434629	85	PYOBRNWRMOSNLJ	321.44	PYOBRNWRMOSNLJ-UHFFFAOYSA-N	O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1	InChI=1S/C20H19NOS/c22-20(14-19-12-7-13-23-19)21(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-13H,14-16H2
184719468	295179812	0	QSOXEHOYDPAXTG	139.56	QSOXEHOYDPAXTG-UHFFFAOYSA-N	N#CCS(=O)(=O)Cl	InChI=1S/C2H2ClNO2S/c3-7(5,6)2-1-4/h2H2
29120772	26599460	92	GOQIZPVZGYUGIA	184.19	GOQIZPVZGYUGIA-UHFFFAOYSA-N	Oc1ccc2c(c1)oc1ccccc12	InChI=1S/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H
490025554	642800393	98	ADGGYDAFIHSYFI	411.39	ADGGYDAFIHSYFI-UHFFFAOYSA-N	Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1	InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
28836052	245490953	95	KWILRJMGQJUZIQ	236.11	KWILRJMGQJUZIQ-UHFFFAOYSA-N	Cc1cc(Br)c2cccc(C)c2n1	InChI=1S/C11H10BrN/c1-7-4-3-5-9-10(12)6-8(2)13-11(7)9/h3-6H,1-2H3
195670853	375261014	0	RCWJOUWRVQTCSW	197.62	RCWJOUWRVQTCSW-UHFFFAOYSA-N	NC(=O)N/N=C/c1ccc(Cl)cc1	InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
243609065	1843742041	95	DIJHZVWZOQTRNL	255.16	DIJHZVWZOQTRNL-UHFFFAOYSA-N	Brc1cccc(NC2CCCCC2)n1	InChI=1S/C11H15BrN2/c12-10-7-4-8-11(14-10)13-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,14)
27178827	390356539	0	LPVHVQFTYXQKAP	189.24	LPVHVQFTYXQKAP-UHFFFAOYSA-N	CC1(C)SCC(C(=O)O)N1C=O	InChI=1S/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11)
29516330	1280630300	0	CHFSOFHQIZKQCR	276.04	CHFSOFHQIZKQCR-UHFFFAOYSA-N	O=[N+]([O-])c1c(Cl)c(Cl)cc2nc(O)c(O)nc12	InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)
156331589	249465693	0	JUZAKZRALSJLOV	369.49	JUZAKZRALSJLOV-UHFFFAOYSA-N	COc1ccccc1-n1cccc1P(C1CCCCC1)C1CCCCC1	InChI=1S/C23H32NOP/c1-25-22-16-9-8-15-21(22)24-18-10-17-23(24)26(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h8-10,15-20H,2-7,11-14H2,1H3
187833137	1762278651	95	DCYPLEKPDBBLSM	202.61	DCYPLEKPDBBLSM-UHFFFAOYSA-N	CCOC(=O)c1ccc(Cl)c(F)c1	InChI=1S/C9H8ClFO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
27345803	320160735	85	KLOXEYMSPNBMHD	240.22	KLOXEYMSPNBMHD-UHFFFAOYSA-N	O=[N+]([O-])c1ccc(-c2nc3ccccc3o2)cc1	InChI=1S/C13H8N2O3/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H
28712798	1842713934	90	MYKGGGPMKINROD	185.23	MYKGGGPMKINROD-UHFFFAOYSA-N	OC(c1ccccc1)c1ccncc1	InChI=1S/C12H11NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9,12,14H
27471038	1795103405	90	AUUADVNHIYKUBA	255.38	AUUADVNHIYKUBA-UHFFFAOYSA-N	CCCN(CCC)S(=O)(=O)c1ccc(C)cc1	InChI=1S/C13H21NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
28767395	387773000	95	QQDKXJSYZGJGKJ	212.46	QQDKXJSYZGJGKJ-UHFFFAOYSA-N	Nc1c(O)c(Cl)cc(Cl)c1Cl	InChI=1S/C6H4Cl3NO/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H,10H2
187835487	1809259002	95	BFDGSOGSXIFDNF	243.49	BFDGSOGSXIFDNF-UHFFFAOYSA-N	Clc1ncc2cccc(Br)c2n1	InChI=1S/C8H4BrClN2/c9-6-3-1-2-5-4-11-8(10)12-7(5)6/h1-4H
28801088	375305998	0	JEVZZFDJGJRPMU	233.19	JEVZZFDJGJRPMU-UHFFFAOYSA-N	CCOC(=O)Nc1ccc(C(F)(F)F)cc1	InChI=1S/C10H10F3NO2/c1-2-16-9(15)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H,14,15)
29588668	375261237	0	ABYBSKYSXDSVJG	222.34	ABYBSKYSXDSVJG-UHFFFAOYSA-N	N#CCCNCCCCCCNCCC#N	InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2
28419114	394293694	90	BGXWEEHVMWADRH	204.29	BGXWEEHVMWADRH-UHFFFAOYSA-O	C=C1[NH+](C)c2ccc(OC)cc2C1(C)C	InChI=1S/C13H17NO/c1-9-13(2,3)11-8-10(15-5)6-7-12(11)14(9)4/h6-8H,1H2,2-5H3/p+1
28813783	423200705	95	UOKZUTXLHRTLFH	109.13	UOKZUTXLHRTLFH-UHFFFAOYSA-N	NOc1ccccc1	InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2
70252744	1762234193	95	OPMFAZASMJCCOQ	156.12	OPMFAZASMJCCOQ-UHFFFAOYSA-N	Nc1cc(F)cc([N+](=O)[O-])c1	InChI=1S/C6H5FN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2
111634051	371476389	97	LJFZDPZIIKOATA	249.52	LJFZDPZIIKOATA-UHFFFAOYSA-N	Clc1ncnc2c(Br)csc12	InChI=1S/C6H2BrClN2S/c7-3-1-11-5-4(3)9-2-10-6(5)8/h1-2H
30219935	320191133	85	GAHQOFZHLMSQFD	338.47	GAHQOFZHLMSQFD-UHFFFAOYSA-N	Fc1ccc(N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1	InChI=1S/C22H27FN2/c23-20-8-12-22(13-9-20)25-16-14-24(15-17-25)21-10-6-19(7-11-21)18-4-2-1-3-5-18/h1-5,8-9,12-13,19,21H,6-7,10-11,14-17H2
76907874	390348035	0	OVRQFVONVIPSQQ	205.26	OVRQFVONVIPSQQ-UHFFFAOYSA-N	CN(C)CC1COc2ccccc2C1=O	InChI=1S/C12H15NO2/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14/h3-6,9H,7-8H2,1-2H3
70607559	497687713	0	UZOZIVWRRZWJMT	195.22	UZOZIVWRRZWJMT-UHFFFAOYSA-N	CCCOc1ccc(C(=O)O)cc1N	InChI=1S/C10H13NO3/c1-2-5-14-9-4-3-7(10(12)13)6-8(9)11/h3-4,6H,2,5,11H2,1H3,(H,12,13)
195588130	234518336	92	UPHRISURECPMEH	294.4	UPHRISURECPMEH-UHFFFAOYSA-N	CN(C)c1ccc(/C=N/N=C/c2ccc(N(C)C)cc2)cc1	InChI=1S/C18H22N4/c1-21(2)17-9-5-15(6-10-17)13-19-20-14-16-7-11-18(12-8-16)22(3)4/h5-14H,1-4H3
30429073	424792255	0	OVHXWEKCWFCXBH	308.4	OVHXWEKCWFCXBH-UHFFFAOYSA-N	O=C(O)CCCCCCCCCCS(=O)(=O)CC(=O)O	InChI=1S/C13H24O6S/c14-12(15)9-7-5-3-1-2-4-6-8-10-20(18,19)11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
28780882	1063807370	95	QAOFKYGUSMPWNY	330.39	QAOFKYGUSMPWNY-UHFFFAOYSA-N	CCOP(=S)(OCC)SCn1nc(OC)sc1=O	InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3
70093930	375288651	0	NYOHMJCUHOBGBN	210.36	NYOHMJCUHOBGBN-UHFFFAOYSA-N	CC(C)(C)C1CCC(=O)C(C(C)(C)C)C1	InChI=1S/C14H26O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h10-11H,7-9H2,1-6H3
28507424	491593731	0	IKQCSJBQLWJEPU	189.17	IKQCSJBQLWJEPU-UHFFFAOYSA-M	O=S(=O)([O-])c1cc(O)ccc1O	InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1
90496644	343106830	95	HMHNOBLOCBYEFL	238.21	HMHNOBLOCBYEFL-UHFFFAOYSA-N	Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1	InChI=1S/C12H9F3N2/c13-12(14,15)9-4-5-11(17-7-9)8-2-1-3-10(16)6-8/h1-7H,16H2
30405168	375298751	0	KVOQYEBYGPHYNS	262.76	KVOQYEBYGPHYNS-UHFFFAOYSA-N	O=C(CSc1ccc(Cl)cc1)c1ccccc1	InChI=1S/C14H11ClOS/c15-12-6-8-13(9-7-12)17-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2
28843858	387831840	0	CDJLVVKXGZXTPW	267.28	CDJLVVKXGZXTPW-SNVBAGLBSA-N	COc1ccc(C[C@@H](NC(C)=O)C(=O)O)cc1OC	InChI=1S/C13H17NO5/c1-8(15)14-10(13(16)17)6-9-4-5-11(18-2)12(7-9)19-3/h4-5,7,10H,6H2,1-3H3,(H,14,15)(H,16,17)/t10-/m1/s1
28939868	1842704647	90	BEBULARNHRENRL	202.25	BEBULARNHRENRL-UHFFFAOYSA-N	CC(C)(O)COC(=O)N1CCNCC1	InChI=1S/C9H18N2O3/c1-9(2,13)7-14-8(12)11-5-3-10-4-6-11/h10,13H,3-7H2,1-2H3
28803330	110973911	0	NPRYGRLJCFTSBA	234	NPRYGRLJCFTSBA-UHFFFAOYSA-N	O=C=Nc1c(F)cc(F)cc1Br	InChI=1S/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
308289437	308289512	90	YLWZYCSSUYSOAW	197.04	YLWZYCSSUYSOAW-UHFFFAOYSA-N	Brc1ccc2cncn2c1	InChI=1S/C7H5BrN2/c8-6-1-2-7-3-9-5-10(7)4-6/h1-5H
28777010	947387298	95	FLNVGZMDLLIECD	310.49	FLNVGZMDLLIECD-UHFFFAOYSA-N	Cc1cc(Cc2cc(C)c(N)c(C(C)C)c2)cc(C(C)C)c1N	InChI=1S/C21H30N2/c1-12(2)18-10-16(7-14(5)20(18)22)9-17-8-15(6)21(23)19(11-17)13(3)4/h7-8,10-13H,9,22-23H2,1-6H3
28416287	313855497	95	XTEURQCXJDIUCR	331.95	XTEURQCXJDIUCR-UHFFFAOYSA-N	O=Cc1coc2c(Br)cc(Br)cc2c1=O	InChI=1S/C10H4Br2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H
34426818	1521947667	0	ASOVDRYKVVVCIA	206.19	ASOVDRYKVVVCIA-UHFFFAOYSA-N	Oc1ccc(-c2ccc(F)cc2F)cc1	InChI=1S/C12H8F2O/c13-9-3-6-11(12(14)7-9)8-1-4-10(15)5-2-8/h1-7,15H
30397927	390351575	0	SJTRKNZPQYWXJT	147.27	SJTRKNZPQYWXJT-UHFFFAOYSA-N	CCSC1=NCCS1	InChI=1S/C5H9NS2/c1-2-7-5-6-3-4-8-5/h2-4H2,1H3
182097602	326364818	0	ZPBNABIKZKTQQH	184	ZPBNABIKZKTQQH-UHFFFAOYSA-N	N#Cc1cnc(Br)cn1	InChI=1S/C5H2BrN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
361338810	1842721984	98	TYEXNVNUZXJNBN	442.48	TYEXNVNUZXJNBN-UHFFFAOYSA-N	Cc1ccc(-n2[nH]c(C)c(N/N=C3\C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C	InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,27-28H,1-3H3,(H,32,33)
28797580	1842704162	90	IYEPZNKOJZOGJG	240.3	IYEPZNKOJZOGJG-UHFFFAOYSA-N	CCC(C(=O)O)c1ccc(-c2ccccc2)cc1	InChI=1S/C16H16O2/c1-2-15(16(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,17,18)
28915075	1809264484	95	MJHLPKWONJUCFK	108.16	MJHLPKWONJUCFK-UHFFFAOYSA-N	C#Cc1ccsc1	InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H
27191809	236071404	90	GQZVPBYGGIQINZ	257.17	GQZVPBYGGIQINZ-UHFFFAOYSA-N	O=C(O)c1cnc2c(C(F)(F)F)cccc2c1O	InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
28505315	412109126	0	XMUGWCSIQUJOFA	196.68	XMUGWCSIQUJOFA-UHFFFAOYSA-N	CCCCC(=O)c1ccc(Cl)cc1	InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
326442008	1762283177	95	NWCUOFUVPZPBKW	210.43	NWCUOFUVPZPBKW-UHFFFAOYSA-N	Fc1cnc(Br)c(Cl)c1	InChI=1S/C5H2BrClFN/c6-5-4(7)1-3(8)2-9-5/h1-2H
27184263	68188125	90	QPWNBJYOBTUXBH	289.76	QPWNBJYOBTUXBH-UHFFFAOYSA-N	Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccccc1	InChI=1S/C16H16ClNO2/c1-11-10-13(17)8-9-15(11)20-12(2)16(19)18-14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)
29478264	375256877	0	GDGGLKMFUADUEH	171.15	GDGGLKMFUADUEH-UHFFFAOYSA-N	CC(=O)CC(=O)N1CCOC1=O	InChI=1S/C7H9NO4/c1-5(9)4-6(10)8-2-3-12-7(8)11/h2-4H2,1H3
30001874	444070507	92	XZDFNUXKMYALTN	205.3	XZDFNUXKMYALTN-UHFFFAOYSA-N	Oc1ccccc1CN1CCCCCC1	InChI=1S/C13H19NO/c15-13-8-4-3-7-12(13)11-14-9-5-1-2-6-10-14/h3-4,7-8,15H,1-2,5-6,9-11H2
70797445	390353088	0	BHDAKOZHMSQCFH	197.24	BHDAKOZHMSQCFH-UHFFFAOYSA-N	Cc1ccc(C(=O)c2ccccn2)cc1	InChI=1S/C13H11NO/c1-10-5-7-11(8-6-10)13(15)12-4-2-3-9-14-12/h2-9H,1H3
30397806	443939759	92	MTFOVFKEUAKPNY	311.96	MTFOVFKEUAKPNY-UHFFFAOYSA-N	O=C1OC(=O)C2CC(Br)C(Br)CC12	InChI=1S/C8H8Br2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h3-6H,1-2H2
26879506	1762265670	95	IEWAQZBDJDWANM	292.01	IEWAQZBDJDWANM-UHFFFAOYSA-N	Cc1c(C)c(Br)c(C)c(C)c1Br	InChI=1S/C10H12Br2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
28917139	314193884	90	VWKNUUOGGLNRNZ	192.22	VWKNUUOGGLNRNZ-UHFFFAOYSA-N	Cc1c(C)n2c(C)c(C)c(=O)n2c1=O	InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3
28666642	371603741	95	LFTGLYCNMGGMKL	222.68	LFTGLYCNMGGMKL-UHFFFAOYSA-N	Cc1nc2ccccn2c(=O)c1CCCl	InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
27873975	320168354	85	OVXYTZQAXGEORT	269.19	OVXYTZQAXGEORT-UHFFFAOYSA-N	CN1CCN(Cc2cccc(Br)c2)CC1	InChI=1S/C12H17BrN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
27945991	72549352	90	LDTCWISGJYTXDC	195.2	LDTCWISGJYTXDC-UHFFFAOYSA-N	Nc1nsc2ccc([N+](=O)[O-])cc12	InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
28934408	117311152	90	NSFWLHKFTGZFBP	156.27	NSFWLHKFTGZFBP-UHFFFAOYSA-N	C=CC(O)CCCCCCC	InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h4,10-11H,2-3,5-9H2,1H3
27921427	409822795	0	AKLYERMMCABILW	359.8	AKLYERMMCABILW-UHFFFAOYSA-N	O=[N+]([O-])c1cc(Br)c(Br)c(Br)c1	InChI=1S/C6H2Br3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
62352377	424851975	95	JHOVMQMLNCCFTP	273.33	JHOVMQMLNCCFTP-UHFFFAOYSA-N	CCN(CC)Cc1cc(C(=O)O)c(-c2ccccc2)o1	InChI=1S/C16H19NO3/c1-3-17(4-2)11-13-10-14(16(18)19)15(20-13)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,18,19)
27837054	371383026	95	CHHODSBVRNGXPC	314.19	CHHODSBVRNGXPC-UHFFFAOYSA-N	Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1	InChI=1S/C15H12BrN3/c16-12-8-6-11(7-9-12)14-10-15(17)19(18-14)13-4-2-1-3-5-13/h1-10H,17H2
379296364	1845256537	90	WXZUHCAKLKTCGB	423.28	WXZUHCAKLKTCGB-UHFFFAOYSA-N	Cc1nc2c(CN3CCOCC3)cc(Cl)nn2c1C(=O)c1ccc(Cl)cc1F	InChI=1S/C19H17Cl2FN4O2/c1-11-17(18(27)14-3-2-13(20)9-15(14)22)26-19(23-11)12(8-16(21)24-26)10-25-4-6-28-7-5-25/h2-3,8-9H,4-7,10H2,1H3
27950264	311767267	97	QYLFKNVZIFTCIY	229.07	QYLFKNVZIFTCIY-UHFFFAOYSA-N	BrCC1COc2ccccc2O1	InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
29280126	196934296	95	OFDISMSWWNOGFW	183.23	OFDISMSWWNOGFW-UHFFFAOYSA-N	CCOc1ccc(C(C)N)cc1F	InChI=1S/C10H14FNO/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7H,3,12H2,1-2H3
88359309	2737450647	95	IPKSNWXGEIHOMR	229.24	IPKSNWXGEIHOMR-UHFFFAOYSA-N	FC(F)(F)c1cccc(C2CCNCC2)c1	InChI=1S/C12H14F3N/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9/h1-3,8-9,16H,4-7H2
27905002	12862621	92	SVVNZCGMBNAQFW	228.28	SVVNZCGMBNAQFW-UHFFFAOYSA-N	Oc1nc(-c2cccs2)nc2ccccc12	InChI=1S/C12H8N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7H,(H,13,14,15)
28471306	1280625156	0	RXEDUFZDANCCBS	279.16	RXEDUFZDANCCBS-UHFFFAOYSA-N	CCOC(COc1ccc(Cl)cc1Cl)OCC	InChI=1S/C12H16Cl2O3/c1-3-15-12(16-4-2)8-17-11-6-5-9(13)7-10(11)14/h5-7,12H,3-4,8H2,1-2H3
27642777	249182542	92	NKBOILGAWSETPR	244.27	NKBOILGAWSETPR-UHFFFAOYSA-N	O=C(O)CC(c1ccccc1)c1ccc(F)cc1	InChI=1S/C15H13FO2/c16-13-8-6-12(7-9-13)14(10-15(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)
184901749	491595199	0	WFPYJWBPQCXYCJ	233.04	WFPYJWBPQCXYCJ-UHFFFAOYSA-N	Cc1cc(Br)c(C(=O)O)cc1F	InChI=1S/C8H6BrFO2/c1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
28849447	390488027	95	YAPOYZMZHWXAOX	221.04	YAPOYZMZHWXAOX-UHFFFAOYSA-N	Cc1ccc(CBr)c(F)c1F	InChI=1S/C8H7BrF2/c1-5-2-3-6(4-9)8(11)7(5)10/h2-3H,4H2,1H3
30404181	1843708125	97	ORCGMGUNVGVHDN	169.11	ORCGMGUNVGVHDN-UHFFFAOYSA-N	O=Cc1ccc(F)cc1[N+](=O)[O-]	InChI=1S/C7H4FNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
70575829	3134368789	96	JYQIUMNHRQYUHC	219.51	JYQIUMNHRQYUHC-UHFFFAOYSA-N	CC(Br)c1ccc(Cl)cc1	InChI=1S/C8H8BrCl/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3
28840286	424073509	95	DVXKSWIBOSXJRV	133.17	DVXKSWIBOSXJRV-UHFFFAOYSA-N	COC(=O)CC(N)=S	InChI=1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
28805051	90402810	92	JMTAYFNTRRLWQG	222.62	JMTAYFNTRRLWQG-UHFFFAOYSA-N	O=C(Cl)c1ccc(S(=O)(=O)F)cc1	InChI=1S/C7H4ClFO3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H
244494053	640092928	95	KDTLZLPZFUJFRU	193	KDTLZLPZFUJFRU-UHFFFAOYSA-N	O=Cc1c(F)cc(Cl)cc1Cl	InChI=1S/C7H3Cl2FO/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
29438600	410489188	95	MGNASFRGYKAMPD	266.77	MGNASFRGYKAMPD-UHFFFAOYSA-N	O=C(CCl)Nc1ccc(N2CCCCCC2)cc1	InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
29081546	413166730	95	LFMZGBHJJNIRKH	114.15	LFMZGBHJJNIRKH-UHFFFAOYSA-N	[N-]=[N+]=NCCCCN	InChI=1S/C4H10N4/c5-3-1-2-4-7-8-6/h1-5H2
29525887	1762252915	95	OGAZOYHQFBSRMC	344.44	OGAZOYHQFBSRMC-UHFFFAOYSA-N	CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C	InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
63181981	238958242	95	OUHZMLIWMQFCIR	204.15	OUHZMLIWMQFCIR-UHFFFAOYSA-N	NC(=O)c1ccc(C(F)(F)F)cc1N	InChI=1S/C8H7F3N2O/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H2,13,14)
30492705	1842712134	90	YWNBQUFJHSECNB	208.22	YWNBQUFJHSECNB-UHFFFAOYSA-N	C#CCSP(=O)(OCC)OCC	InChI=1S/C7H13O3PS/c1-4-7-12-11(8,9-5-2)10-6-3/h1H,5-7H2,2-3H3
234541795	326363388	0	UJXGDBTUUWCZLZ	416.87	UJXGDBTUUWCZLZ-UHFFFAOYSA-N	C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	InChI=1S/C20H21ClN4O4/c1-4-24(11-12-29-20(26)14(2)3)16-7-5-15(6-8-16)22-23-19-10-9-17(25(27)28)13-18(19)21/h5-10,13H,2,4,11-12H2,1,3H3
137268406	517311935	95	XSPKGWUBWIETRI	197.03	XSPKGWUBWIETRI-UHFFFAOYSA-N	N#Cc1cc(CBr)ccn1	InChI=1S/C7H5BrN2/c8-4-6-1-2-10-7(3-6)5-9/h1-3H,4H2
28766970	26587769	85	FLLRQABPKFCXSO	236.35	FLLRQABPKFCXSO-UHFFFAOYSA-N	COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C	InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3
27094317	642799882	98	JPMOKRWIYQGMJL	308.41	JPMOKRWIYQGMJL-UHFFFAOYSA-N	Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1	InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)16-11-22-18(19-16)20-17(21)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
28436191	249453047	0	ZYLFHISLYSHWRH	154.07	ZYLFHISLYSHWRH-UHFFFAOYSA-N	O=C(O)CC(F)(F)C(=O)O	InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)
30381042	424790610	0	MXHXGNZUVJIBGO	296.23	MXHXGNZUVJIBGO-UHFFFAOYSA-N	CC(=O)C1C2(O)OC(=O)CC2=C2C(=O)OC(=O)C2C1(C)O	InChI=1S/C13H12O8/c1-4(14)9-12(2,18)8-7(10(16)20-11(8)17)5-3-6(15)21-13(5,9)19/h8-9,18-19H,3H2,1-2H3
30447317	372165578	92	UBLCRUHXSMDNQZ	181.23	UBLCRUHXSMDNQZ-UHFFFAOYSA-N	COc1ccc(CNCCO)cc1	InChI=1S/C10H15NO2/c1-13-10-4-2-9(3-5-10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
31123251	1703780527	95	MXPJWWPYMSWHBS	222.59	MXPJWWPYMSWHBS-UHFFFAOYSA-N	Cc1ccc(C(F)(F)F)cc1C(=O)Cl	InChI=1S/C9H6ClF3O/c1-5-2-3-6(9(11,12)13)4-7(5)8(10)14/h2-4H,1H3
29514316	491594429	0	JOLJIIDDOBNFHW	281.42	JOLJIIDDOBNFHW-UHFFFAOYSA-N	CCCCCCOc1nsnc1C1=CCCN(C)C1	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
28807172	12266185	90	YHIQMMGCRYKJLB	250.29	YHIQMMGCRYKJLB-UHFFFAOYSA-N	OCC1COCCOCCOCCOCCO1	InChI=1S/C11H22O6/c12-9-11-10-16-6-5-14-2-1-13-3-4-15-7-8-17-11/h11-12H,1-10H2
249433317	329153857	95	NVXKODKSZLGOCI	236.45	NVXKODKSZLGOCI-UHFFFAOYSA-N	O=C(O)c1nc(Br)ccc1Cl	InChI=1S/C6H3BrClNO2/c7-4-2-1-3(8)5(9-4)6(10)11/h1-2H,(H,10,11)
29513311	1842722795	98	LWGUASZLXHYWIV	336.38	LWGUASZLXHYWIV-UHFFFAOYSA-N	Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12	InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
28500651	313857254	95	GNYVVCRRZRVBDD	225.1	GNYVVCRRZRVBDD-UHFFFAOYSA-N	Cc1ccc(S(=O)(=O)Cl)cc1Cl	InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3
70848587	314194711	90	GSYGTVNTZHFQQH	161.23	GSYGTVNTZHFQQH-UHFFFAOYSA-N	N=C(N)NCCSC(=N)N	InChI=1S/C4H11N5S/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H3,7,8)(H4,5,6,9)
28507223	375253913	0	VPXCXBHLKDPWQV	207.64	VPXCXBHLKDPWQV-UHFFFAOYSA-N	Nc1ccc(Cl)c(S(=O)(=O)O)c1	InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
39680089	375305265	0	PEORPEBHZUHNFF	194.28	PEORPEBHZUHNFF-UHFFFAOYSA-N	OCCNCCNCc1ccccc1	InChI=1S/C11H18N2O/c14-9-8-12-6-7-13-10-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
28813976	371380484	95	IZGKHHFFYLRBPL	222.29	IZGKHHFFYLRBPL-UHFFFAOYSA-N	NCCCCNC(=O)OCc1ccccc1	InChI=1S/C12H18N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H,14,15)
28843743	1828052127	97	XBHPFCIWRHJDCP	298.36	XBHPFCIWRHJDCP-UHFFFAOYSA-N	C[Si](C)(C)c1ccccc1OS(=O)(=O)C(F)(F)F	InChI=1S/C10H13F3O3SSi/c1-18(2,3)9-7-5-4-6-8(9)16-17(14,15)10(11,12)13/h4-7H,1-3H3
70612791	375307574	0	KFNABOVSAPCOCY	188.22	KFNABOVSAPCOCY-UHFFFAOYSA-N	CCC(=O)OCC(C)OC(=O)CC	InChI=1S/C9H16O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7H,4-6H2,1-3H3
28453845	1703776787	95	FPLNYQRUEFPJPX	231.32	FPLNYQRUEFPJPX-UHFFFAOYSA-N	Cc1cc(C)nc(Sc2ccc(N)cc2)n1	InChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
73513883	424766624	0	WBVTVCBOVVJLDX	288.69	WBVTVCBOVVJLDX-UHFFFAOYSA-N	O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12	InChI=1S/C15H9ClO4/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,17-18H
28805267	72547876	90	WVQGZNRUEVFXKR	167.16	WVQGZNRUEVFXKR-UHFFFAOYSA-N	COc1cc([N+](=O)[O-])ccc1C	InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
28514140	375292350	0	GZGMPIOPYIEASI	219.07	GZGMPIOPYIEASI-UHFFFAOYSA-N	CNC(=O)Nc1c(Cl)cccc1Cl	InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-7-5(9)3-2-4-6(7)10/h2-4H,1H3,(H2,11,12,13)
34893764	320189661	85	UJJWRKLJHLWZBL	384.26	UJJWRKLJHLWZBL-UHFFFAOYSA-N	CCOC(=O)C1CCN(Cc2coc3c(Cl)cc(Cl)cc3c2=O)CC1	InChI=1S/C18H19Cl2NO4/c1-2-24-18(23)11-3-5-21(6-4-11)9-12-10-25-17-14(16(12)22)7-13(19)8-15(17)20/h7-8,10-11H,2-6,9H2,1H3
27923008	1280624839	0	SDLBIQNBDPOOPJ	185.14	SDLBIQNBDPOOPJ-UHFFFAOYSA-N	Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O	InChI=1S/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3
28787905	375289806	0	IAOQICOCWPKKMH	196.32	IAOQICOCWPKKMH-UHFFFAOYSA-N	c1cc2c(s1)sc1sccc12	InChI=1S/C8H4S3/c1-3-9-7-5(1)6-2-4-10-8(6)11-7/h1-4H
30471868	1842711277	90	GXJRGWXLIYRAHV	191.23	GXJRGWXLIYRAHV-UHFFFAOYSA-N	C=CCc1cc(NC(C)=O)ccc1O	InChI=1S/C11H13NO2/c1-3-4-9-7-10(12-8(2)13)5-6-11(9)14/h3,5-7,14H,1,4H2,2H3,(H,12,13)
28825954	390366559	0	JALUUBQFLPUJMY	226.28	JALUUBQFLPUJMY-UHFFFAOYSA-N	CC(C(=O)O)c1ccc(-c2ccccc2)cc1	InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
48368420	320172255	85	TZMOSBJULLISLZ	351.36	TZMOSBJULLISLZ-UHFFFAOYSA-N	COc1ccccc1N/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	InChI=1S/C19H17N3O4/c1-12-7-3-5-9-15(12)22-18(24)13(17(23)21-19(22)25)11-20-14-8-4-6-10-16(14)26-2/h3-11,20H,1-2H3,(H,21,23,25)
87886453	394427419	90	OUHKQMQWIDUZDW	141.14	OUHKQMQWIDUZDW-UHFFFAOYSA-N	NOCc1ccccc1F	InChI=1S/C7H8FNO/c8-7-4-2-1-3-6(7)5-10-9/h1-4H,5,9H2
28824180	326361443	0	GYMZRGMAWRJZPV	161.2	GYMZRGMAWRJZPV-UHFFFAOYSA-N	CC(=O)c1ccc2c(c1)CCN2	InChI=1S/C10H11NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-3,6,11H,4-5H2,1H3
30428284	424778419	0	YVXDVQJWLGIVOL	321.51	YVXDVQJWLGIVOL-UHFFFAOYSA-N	CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1	InChI=1S/C20H35NO2/c1-19(2,3)16-20(4,5)17-8-10-18(11-9-17)23-15-14-22-13-12-21(6)7/h8-11H,12-16H2,1-7H3
30722326	1842713859	90	GYUBKMFGRAIVMZ	223.28	GYUBKMFGRAIVMZ-UHFFFAOYSA-N	COc1ccccc1-c1cc2ccccc2[nH]1	InChI=1S/C15H13NO/c1-17-15-9-5-3-7-12(15)14-10-11-6-2-4-8-13(11)16-14/h2-10,16H,1H3
101371704	390558083	0	GYGRZIHMRZATQY	276.05	GYGRZIHMRZATQY-UHFFFAOYSA-N	O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)on1	InChI=1S/C10H4Cl2FNO3/c11-5-2-6(12)7(13)1-4(5)9-3-8(10(15)16)14-17-9/h1-3H,(H,15,16)
28510170	375253654	0	MRSYBIDUQWAWBO	186.21	MRSYBIDUQWAWBO-UHFFFAOYSA-N	NC(=O)Nc1ccc2ccccc2c1	InChI=1S/C11H10N2O/c12-11(14)13-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13,14)
151018549	390486673	95	JLZXGRATHPBWRX	252.03	JLZXGRATHPBWRX-UHFFFAOYSA-N	NNc1ccc(I)cc1F	InChI=1S/C6H6FIN2/c7-5-3-4(8)1-2-6(5)10-9/h1-3,10H,9H2
29029097	332643868	0	IDYKCXHJJGMAEV	245.21	IDYKCXHJJGMAEV-RRKCRQDMSA-N	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1
181078150	3134387686	96	UZVUZQPJNJJVJF	275.93	UZVUZQPJNJJVJF-UHFFFAOYSA-N	Brc1ccc2c(Br)n[nH]c2c1	InChI=1S/C7H4Br2N2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
28843709	386058568	97	JDKQTIKEGOOXTJ	118.56	JDKQTIKEGOOXTJ-UHFFFAOYSA-N	C=CCCC(=O)Cl	InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2
27512199	424759705	0	PNEDZNUPEOAKGR	282.95	PNEDZNUPEOAKGR-UHFFFAOYSA-N	O=C(CBr)Nc1cc(Cl)cc(Cl)c1	InChI=1S/C8H6BrCl2NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
27547910	236081188	90	VMVZVLPMWCBOFI	461.59	VMVZVLPMWCBOFI-UHFFFAOYSA-N	CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1nc(O)c2c(n1)c(C(C)(C)C)nn2C	InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)
28396740	249461145	0	JPCCVWJJMUIBJR	199.25	JPCCVWJJMUIBJR-UHFFFAOYSA-N	Cc1ccccc1Oc1ccc(N)cc1	InChI=1S/C13H13NO/c1-10-4-2-3-5-13(10)15-12-8-6-11(14)7-9-12/h2-9H,14H2,1H3
28768712	375279532	0	WOWHRXFAFVDNAP	217.42	WOWHRXFAFVDNAP-UHFFFAOYSA-N	CCCCCCCCCCNCCS	InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3
28510536	398810174	0	MWAVENVCDCNNPF	382.72	MWAVENVCDCNNPF-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCC(O)(CC)CC	InChI=1S/C26H54O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27,5-2)6-3/h27H,4-25H2,1-3H3
128508367	1762285664	95	PQSXNIMHIHYFEE	214.26	PQSXNIMHIHYFEE-UHFFFAOYSA-N	CC(c1ccccc1)c1ccc(O)cc1O	InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3
243982842	428312225	96	CTPYJNYAHWOZSV	208.08	CTPYJNYAHWOZSV-UHFFFAOYSA-N	CCOc1ncc(Br)s1	InChI=1S/C5H6BrNOS/c1-2-8-5-7-3-4(6)9-5/h3H,2H2,1H3
28808268	117268744	90	WGPCXYWWBFBNSS	182.59	WGPCXYWWBFBNSS-UHFFFAOYSA-N	CC1(C)OP(Cl)OC1(C)C	InChI=1S/C6H12ClO2P/c1-5(2)6(3,4)9-10(7)8-5/h1-4H3
28919168	389714717	92	DXWCZMGIIFEEPU	167.12	DXWCZMGIIFEEPU-UHFFFAOYSA-N	O=C/C=C/c1ccc([N+](=O)[O-])o1	InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H
243163079	1843700558	96	SAIBMNAATRKEJG	310.48	SAIBMNAATRKEJG-UHFFFAOYSA-N	CC(C)(C)OC(=O)N1CCC(NC2CCCCCCC2)CC1	InChI=1S/C18H34N2O2/c1-18(2,3)22-17(21)20-13-11-16(12-14-20)19-15-9-7-5-4-6-8-10-15/h15-16,19H,4-14H2,1-3H3
27198650	3628604	90	XDVHIXRJLWUKRR	440.62	XDVHIXRJLWUKRR-FYBUKYBJSA-N	CCCCCC(=O)O[C@]1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	InChI=1S/C28H40O4/c1-6-7-8-9-25(31)32-28(19(3)29)15-12-23-21-16-18(2)24-17-20(30)10-13-26(24,4)22(21)11-14-27(23,28)5/h16-17,21-23H,6-15H2,1-5H3/t21?,22?,23?,26-,27+,28+/m1/s1
28426515	1280629613	0	ADUMIBSPEHFSLA	289.38	ADUMIBSPEHFSLA-UHFFFAOYSA-N	Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1	InChI=1S/C19H19N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,19H,20-22H2
112694936	371385516	95	ZPXIQFOUPUVVPU	301.41	ZPXIQFOUPUVVPU-INIZCTEOSA-N	N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
112859665	371383959	95	LFZMWCBKKYONNY	156.13	LFZMWCBKKYONNY-UHFFFAOYSA-N	N=C(N)c1ccc(F)cc1F	InChI=1S/C7H6F2N2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H3,10,11)
30404651	947408865	95	PKOQGLKMAXRWPD	144.21	PKOQGLKMAXRWPD-UHFFFAOYSA-N	CCOC1CCCCC1O	InChI=1S/C8H16O2/c1-2-10-8-6-4-3-5-7(8)9/h7-9H,2-6H2,1H3
27911824	1842704044	90	OTVHXWFANORBAK	188.23	OTVHXWFANORBAK-UHFFFAOYSA-N	NC(=O)CCc1c[nH]c2ccccc12	InChI=1S/C11H12N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)
48302680	48303268	95	KCQMWMWEALWVLJ	266.26	KCQMWMWEALWVLJ-UHFFFAOYSA-N	Cn1c(=O)c2c(ncn2CCCC(=O)O)n(C)c1=O	InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
28396993	258407169	92	RPMPQNRTPBUGIW	175.28	RPMPQNRTPBUGIW-UHFFFAOYSA-N	Cc1ccc(C2CCCCN2)cc1	InChI=1S/C12H17N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3

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