smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)[N-]C1=S	ZINC000001129385	557119087	/nfs/dbraw/zinc/11/90/87/557119087.db2.gz	ZEYXQUGLYBDPLV-LICLKQGHSA-N	-1	1	436.493	2.197	50	10		IECAMM
CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]2C1=O	ZINC000248270202	568919046	/nfs/dbraw/zinc/91/90/46/568919046.db2.gz	ZFHYRRQDRMRWQZ-MOROJQBDSA-N	-1	1	425.279	2.044	50	10		IECAMM
O=C(C[C@@H](c1cccnc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000230460352	569441630	/nfs/dbraw/zinc/44/16/30/569441630.db2.gz	NHRBWIRBSZEUDR-KRWDZBQOSA-N	-1	1	446.463	2.087	50	10		IECAMM
CC[C@H](C)N1C(=O)C(=CNc2c(C(=O)OC)[nH]c3cccc(OC)c32)C(=O)[N-]C1=S	ZINC000009134089	569507032	/nfs/dbraw/zinc/50/70/32/569507032.db2.gz	JTQGCTLMIQMECJ-RGAIUGGKSA-N	-1	1	430.486	2.301	50	10		IECAMM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1[O-])[NH2+][C@@]2(C)C(=O)[O-]	ZINC000012420011	520562521	/nfs/dbraw/zinc/56/25/21/520562521.db2.gz	ZFHYRRQDRMRWQZ-WZTLGTBRSA-N	-1	1	425.279	2.044	50	10		IECAMM
COc1ccc(OC)c(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)c1	ZINC000020612112	524794517	/nfs/dbraw/zinc/79/45/17/524794517.db2.gz	CQAXZXWFMRFYFY-UHFFFAOYSA-N	-1	1	440.496	2.293	50	10	biogenic	IECAMM
CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1	ZINC000016649468	526054160	/nfs/dbraw/zinc/05/41/60/526054160.db2.gz	JRBJSZSVBQRKGA-UHFFFAOYSA-N	-1	1	436.511	2.410	50	10		IECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	ZINC000409049519	556932176	/nfs/dbraw/zinc/93/21/76/556932176.db2.gz	XJHFCPUTEKWQOT-UHFFFAOYSA-N	-1	1	445.884	2.280	50	10		IECAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(S(C)(=O)=O)CC4)c23)cc1	ZINC000218503738	557203553	/nfs/dbraw/zinc/20/35/53/557203553.db2.gz	SJVZSYADCXXQCB-UHFFFAOYSA-N	-1	1	444.509	2.455	50	10		IECAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101764098	557297883	/nfs/dbraw/zinc/29/78/83/557297883.db2.gz	NTHQWKGUVVWIKN-HXUWFJFHSA-N	-1	1	447.495	2.054	50	10		IECAMM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O	ZINC000020573380	527647776	/nfs/dbraw/zinc/64/77/76/527647776.db2.gz	FVDFGMIRFQVUEI-FXFXYLOPSA-N	-1	1	434.477	2.085	50	10		IECAMM
CN(CC(=O)c1ccc([O-])c(O)c1)C(=O)CN1C(=O)SC(=Cc2ccccc2)C1=O	ZINC000013572757	556523268	/nfs/dbraw/zinc/52/32/68/556523268.db2.gz	WUKRBVSZTXXSER-NVMNQCDNSA-N	-1	1	426.450	2.475	50	10		IECAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000016160773	556586072	/nfs/dbraw/zinc/58/60/72/556586072.db2.gz	PVNVLPXDSXXWND-HKWRFOASSA-N	-1	1	426.498	2.426	50	10		IECAMM
Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)[N-]C(=S)NC3=O)c3ccccc32)cc1	ZINC000000778217	556692561	/nfs/dbraw/zinc/69/25/61/556692561.db2.gz	WREHGBJAZLBLBY-UHFFFAOYSA-N	-1	1	425.491	2.101	50	10		IECAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002948639	557135488	/nfs/dbraw/zinc/13/54/88/557135488.db2.gz	DITOCJXMVVLPLD-UHFFFAOYSA-N	-1	1	433.423	2.117	50	10		IECAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002948639	557135491	/nfs/dbraw/zinc/13/54/91/557135491.db2.gz	DITOCJXMVVLPLD-UHFFFAOYSA-N	-1	1	433.423	2.117	50	10		IECAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002948639	557135496	/nfs/dbraw/zinc/13/54/96/557135496.db2.gz	DITOCJXMVVLPLD-UHFFFAOYSA-N	-1	1	433.423	2.117	50	10		IECAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1	ZINC000101148362	557262348	/nfs/dbraw/zinc/26/23/48/557262348.db2.gz	WPMVQSXSXTURIH-LDADJPATSA-N	-1	1	434.905	2.329	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000227263794	568885776	/nfs/dbraw/zinc/88/57/76/568885776.db2.gz	PYSMFJVJBSZTJA-KLHDSHLOSA-N	-1	1	431.242	2.058	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000245246866	568913445	/nfs/dbraw/zinc/91/34/45/568913445.db2.gz	PYSMFJVJBSZTJA-QKPAOTATSA-N	-1	1	431.242	2.058	50	10		IECAMM
CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000012363037	520789133	/nfs/dbraw/zinc/78/91/33/520789133.db2.gz	KWODEZAUSHJCSD-VGOFMYFVSA-N	-1	1	440.433	2.344	50	10		IECAMM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000247961912	568918897	/nfs/dbraw/zinc/91/88/97/568918897.db2.gz	OUEZGDPEORRHDL-ASKKUZCQSA-N	-1	1	445.269	2.448	50	10		IECAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1	ZINC000095471032	569371851	/nfs/dbraw/zinc/37/18/51/569371851.db2.gz	LXMBPGFPQSJJAU-CPNJWEJPSA-N	-1	1	428.514	2.293	50	10		IECAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1	ZINC000002797339	569422147	/nfs/dbraw/zinc/42/21/47/569422147.db2.gz	QMSBQPFICWSDCK-UHFFFAOYSA-N	-1	1	439.493	2.244	50	10		IECAMM
CCCCN1C(=O)C(=CNc2c3ccc(OC)cc3[nH]c2C(=O)OC)C(=O)[N-]C1=S	ZINC000013570099	556521639	/nfs/dbraw/zinc/52/16/39/556521639.db2.gz	QYSLUKHCMOJODZ-RAXLEYEMSA-N	-1	1	430.486	2.302	50	10		IECAMM
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000018127504	556684464	/nfs/dbraw/zinc/68/44/64/556684464.db2.gz	FSWYWBTYCIONRZ-BMANGOCTSA-N	-1	1	432.392	2.168	50	10		IECAMM
Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3ccc(NS(C)(=O)=O)c(Cl)c3)cc12	ZINC000060353817	556730651	/nfs/dbraw/zinc/73/06/51/556730651.db2.gz	JHGWZQDKZREIGB-UHFFFAOYSA-N	-1	1	429.911	2.102	50	10		IECAMM
CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000017297261	557047110	/nfs/dbraw/zinc/04/71/10/557047110.db2.gz	AZLXQGPRJFXULI-UHFFFAOYSA-N	-1	1	439.515	2.015	50	10		IECAMM
CCc1cc2c(C)cc(=O)oc2c(CN2CCN(CC(=O)N3CCCCC3)CC2)c1[O-]	ZINC000022934626	557052015	/nfs/dbraw/zinc/05/20/15/557052015.db2.gz	JUWOECCQROFFDZ-UHFFFAOYSA-N	-1	1	427.545	2.500	50	10		IECAMM
COC(=O)COc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000033333059	557117946	/nfs/dbraw/zinc/11/79/46/557117946.db2.gz	PRPYVLIHLPGREP-WTKPLQERSA-N	-1	1	443.275	2.106	50	10		IECAMM
CCOC(=O)N1CCN(Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1	ZINC000023819897	557119046	/nfs/dbraw/zinc/11/90/46/557119046.db2.gz	CUPBIDXHPSEYLD-UHFFFAOYSA-N	-1	1	427.501	2.292	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000106937967	557534107	/nfs/dbraw/zinc/53/41/07/557534107.db2.gz	SRLOIPDJEPYJRI-CAOSSQGBSA-N	-1	1	449.232	2.197	50	10		IECAMM
CCN1C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)[N-]C1=S	ZINC000002154027	569187439	/nfs/dbraw/zinc/18/74/39/569187439.db2.gz	FDTAWLVUSFQGGJ-GZTJUZNOSA-N	-1	1	437.521	2.447	50	10	biogenic	IECAMM
Cn1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cn1	ZINC000096220913	569386775	/nfs/dbraw/zinc/38/67/75/569386775.db2.gz	HZBVFOJFOUNIPO-NSHDSACASA-N	-1	1	436.376	2.457	50	10	biogenic	IECAMM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)cc1	ZINC000020604070	522246080	/nfs/dbraw/zinc/24/60/80/522246080.db2.gz	BXHLKDMKGUJNKN-LJQANCHMSA-N	-1	1	425.501	2.383	50	10		IECAMM
COc1ccc(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)cc1OC	ZINC000020605095	523120907	/nfs/dbraw/zinc/12/09/07/523120907.db2.gz	ZWNGWUYEAVLYPK-UHFFFAOYSA-N	-1	1	440.496	2.293	50	10	biogenic	IECAMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000001407307	555693708	/nfs/dbraw/zinc/69/37/08/555693708.db2.gz	GSYPIMMAFJYLMT-OQLLNIDSSA-N	-1	1	443.456	2.108	50	10		IECAMM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1	ZINC000101148332	557262455	/nfs/dbraw/zinc/26/24/55/557262455.db2.gz	VELDPSCFTXYAPD-LDADJPATSA-N	-1	1	434.905	2.329	50	10		IECAMM
Cc1cc([N-]S(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)nc(C)n1	ZINC000100937615	557279095	/nfs/dbraw/zinc/27/90/95/557279095.db2.gz	YQYLDIRLWXQXSH-UHFFFAOYSA-N	-1	1	432.458	2.026	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000106550011	557530145	/nfs/dbraw/zinc/53/01/45/557530145.db2.gz	PYSMFJVJBSZTJA-CAOSSQGBSA-N	-1	1	431.242	2.058	50	10		IECAMM
COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000001178296	568735829	/nfs/dbraw/zinc/73/58/29/568735829.db2.gz	RNYHZGRRCRTLKQ-UHFFFAOYSA-N	-1	1	434.477	2.471	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	ZINC000226985569	568885580	/nfs/dbraw/zinc/88/55/80/568885580.db2.gz	SRLOIPDJEPYJRI-KLHDSHLOSA-N	-1	1	449.232	2.197	50	10		IECAMM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000247961915	568918840	/nfs/dbraw/zinc/91/88/40/568918840.db2.gz	OUEZGDPEORRHDL-MFCZKXCZSA-N	-1	1	445.269	2.448	50	10		IECAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccc(OC)cc1	ZINC000002977321	569433607	/nfs/dbraw/zinc/43/36/07/569433607.db2.gz	PDEBRBDEFPDHQK-UHFFFAOYSA-N	-1	1	442.493	2.466	50	10		IECAMM
COc1ccc(CCN2C(=O)NC(=O)C(=CNc3cccc(C(=O)[O-])c3)C2=O)cc1OC	ZINC000009313370	569521969	/nfs/dbraw/zinc/52/19/69/569521969.db2.gz	YNXAUXDQFIZMRA-FOWTUZBSSA-N	-1	1	439.424	2.019	50	10		IECAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000002904028	535658348	/nfs/dbraw/zinc/65/83/48/535658348.db2.gz	KMQAIOHCLXXFQR-ZSOIEALJSA-N	-1	1	427.369	2.374	50	10		IECAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	ZINC000003303513	556808938	/nfs/dbraw/zinc/80/89/38/556808938.db2.gz	LSCYUDMSZHVWPA-WJDWOHSUSA-N	-1	1	436.536	2.456	50	10		IECAMM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1	ZINC000015219420	557460560	/nfs/dbraw/zinc/46/05/60/557460560.db2.gz	AIGLHGOYBOPICT-RIYZIHGNSA-N	-1	1	427.369	2.374	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000245246868	568913426	/nfs/dbraw/zinc/91/34/26/568913426.db2.gz	PYSMFJVJBSZTJA-ZJIFWQFVSA-N	-1	1	431.242	2.058	50	10		IECAMM
Cn1nccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096222386	569387184	/nfs/dbraw/zinc/38/71/84/569387184.db2.gz	KGMLZRKEPRAIQE-SNVBAGLBSA-N	-1	1	436.376	2.457	50	10	biogenic	IECAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccccc1OC	ZINC000002945314	569426886	/nfs/dbraw/zinc/42/68/86/569426886.db2.gz	SQYNBUAAXKBGAV-UHFFFAOYSA-N	-1	1	442.493	2.466	50	10		IECAMM
CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)N3CCOCC3)ccc21	ZINC000022735631	523999546	/nfs/dbraw/zinc/99/95/46/523999546.db2.gz	NKOSNFAPIBTBRD-FQEVSTJZSA-N	-1	1	437.512	2.309	50	10		IECAMM
O=C(CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1ccc([O-])c(O)c1	ZINC000024196523	527082958	/nfs/dbraw/zinc/08/29/58/527082958.db2.gz	MVFAXFCMMJUGAR-UHFFFAOYSA-N	-1	1	425.470	2.171	50	10		IECAMM
COc1ccc(-c2noc(CNC(=O)Cc3c(C)c4ccc([O-])c(O)c4oc3=O)n2)cc1	ZINC000013655766	556546393	/nfs/dbraw/zinc/54/63/93/556546393.db2.gz	AIQYHLNECIJBNE-UHFFFAOYSA-N	-1	1	437.408	2.430	50	10		IECAMM
COCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)[N-]C1=S	ZINC000098086704	557122565	/nfs/dbraw/zinc/12/25/65/557122565.db2.gz	FUEINQGRDVPWEW-LICLKQGHSA-N	-1	1	428.470	2.275	50	10		IECAMM
COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C(=O)[N-]C1=S	ZINC000098086705	557122620	/nfs/dbraw/zinc/12/26/20/557122620.db2.gz	ZVJUHRIRIOEVIG-GZTJUZNOSA-N	-1	1	428.470	2.275	50	10		IECAMM
COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C(=O)[N-]C1=S	ZINC000098086706	557122627	/nfs/dbraw/zinc/12/26/27/557122627.db2.gz	DFHKROBRIVZLLN-LDADJPATSA-N	-1	1	441.509	2.154	50	10		IECAMM
COc1cccc(C(=O)c2coc3ccc([O-])c(CN4CCN(S(C)(=O)=O)CC4)c23)c1	ZINC000604418479	557250306	/nfs/dbraw/zinc/25/03/06/557250306.db2.gz	XAAUNVGCWCKFKJ-UHFFFAOYSA-N	-1	1	444.509	2.455	50	10		IECAMM
COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1COc1ccc(NC(C)=O)cc1	ZINC000002278105	569217971	/nfs/dbraw/zinc/21/79/71/569217971.db2.gz	ANVOPOCREMIXBU-WQRHYEAKSA-N	-1	1	439.493	2.489	50	10		IECAMM
Cn1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cn1	ZINC000096220915	569386760	/nfs/dbraw/zinc/38/67/60/569386760.db2.gz	HZBVFOJFOUNIPO-LLVKDONJSA-N	-1	1	436.376	2.457	50	10	biogenic	IECAMM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O	ZINC000020573382	526305117	/nfs/dbraw/zinc/30/51/17/526305117.db2.gz	FVDFGMIRFQVUEI-QIPRVMPFSA-N	-1	1	434.477	2.085	50	10		IECAMM
CN(CC(=O)c1ccc([O-])c(O)c1)C(=O)CN1C(=O)C(=Cc2ccco2)SC1=S	ZINC000013574665	556524667	/nfs/dbraw/zinc/52/46/67/556524667.db2.gz	XXWXULACFYHBPN-PXNMLYILSA-N	-1	1	432.479	2.233	50	10		IECAMM
CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc1	ZINC000101763123	557297573	/nfs/dbraw/zinc/29/75/73/557297573.db2.gz	QKXUDWLDALWUCY-MRXNPFEDSA-N	-1	1	425.876	2.390	50	10		IECAMM
COC(=O)c1cc(Br)ccc1-c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1	ZINC000000660487	562918898	/nfs/dbraw/zinc/91/88/98/562918898.db2.gz	YQJGXCOWDBCCHZ-UHFFFAOYSA-N	-1	1	435.255	2.410	50	10		IECAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccco1	ZINC000001120674	568661292	/nfs/dbraw/zinc/66/12/92/568661292.db2.gz	AHWZCPJDNWSVSY-UHFFFAOYSA-N	-1	1	449.213	2.409	50	10		IECAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccco1	ZINC000001120674	568661295	/nfs/dbraw/zinc/66/12/95/568661295.db2.gz	AHWZCPJDNWSVSY-UHFFFAOYSA-N	-1	1	449.213	2.409	50	10		IECAMM
CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]2C1=O	ZINC000248270201	568919041	/nfs/dbraw/zinc/91/90/41/568919041.db2.gz	ZFHYRRQDRMRWQZ-AHXJXLJNSA-N	-1	1	425.279	2.044	50	10		IECAMM
Cn1nccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096222384	569387207	/nfs/dbraw/zinc/38/72/07/569387207.db2.gz	KGMLZRKEPRAIQE-JTQLQIEISA-N	-1	1	436.376	2.457	50	10	biogenic	IECAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12	ZINC000002994596	569435047	/nfs/dbraw/zinc/43/50/47/569435047.db2.gz	ICOLPQWGUYJHHG-UHFFFAOYSA-N	-1	1	435.461	2.363	50	10		IECAMM
COc1ccc(CCN2C(=O)NC(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000009281247	569518541	/nfs/dbraw/zinc/51/85/41/569518541.db2.gz	GKNKFVYWEIKYKP-FOWTUZBSSA-N	-1	1	439.424	2.019	50	10		IECAMM
CCc1cccc2c(C=C3C(=O)[N-]C(=S)N(Cc4ccco4)C3=O)cn(CC(N)=O)c21	ZINC000000667043	555529001	/nfs/dbraw/zinc/52/90/01/555529001.db2.gz	DWRTWUKCQWKRSX-RQZCQDPDSA-N	-1	1	436.493	2.109	50	10		IECAMM
COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)n(-c4ccc(C)cc4)c3=O)C2=O)cc1	ZINC000000996410	555598665	/nfs/dbraw/zinc/59/86/65/555598665.db2.gz	RMVMGMYPZPOBBX-PDGQHHTCSA-N	-1	1	432.436	2.355	50	10		IECAMM
COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c3[O-])C2=O)cc1	ZINC000000996410	555598668	/nfs/dbraw/zinc/59/86/68/555598668.db2.gz	RMVMGMYPZPOBBX-PDGQHHTCSA-N	-1	1	432.436	2.355	50	10		IECAMM
COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)n(-c4ccc(C)cc4)c3=O)C2=O)cc1	ZINC000103807102	557441773	/nfs/dbraw/zinc/44/17/73/557441773.db2.gz	RMVMGMYPZPOBBX-LDADJPATSA-N	-1	1	432.436	2.355	50	10		IECAMM
COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c3[O-])C2=O)cc1	ZINC000103807102	557441776	/nfs/dbraw/zinc/44/17/76/557441776.db2.gz	RMVMGMYPZPOBBX-LDADJPATSA-N	-1	1	432.436	2.355	50	10		IECAMM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000169691724	569000590	/nfs/dbraw/zinc/00/05/90/569000590.db2.gz	OUEZGDPEORRHDL-NLDJYOPPSA-N	-1	1	445.269	2.448	50	10		IECAMM
Cc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(I)c1	ZINC000001113754	555633272	/nfs/dbraw/zinc/63/32/72/555633272.db2.gz	KMKNTDFFXNCOSV-UHFFFAOYSA-N	-1	1	435.221	2.448	50	10		IECAMM
Cc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(C)n1-c1cccc(I)c1	ZINC000001113754	555633275	/nfs/dbraw/zinc/63/32/75/555633275.db2.gz	KMKNTDFFXNCOSV-UHFFFAOYSA-N	-1	1	435.221	2.448	50	10		IECAMM
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1	ZINC000001199155	555677960	/nfs/dbraw/zinc/67/79/60/555677960.db2.gz	MTAUYWFSOFYAIF-UHFFFAOYSA-N	-1	1	445.225	2.476	50	10		IECAMM
C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000015276004	556514194	/nfs/dbraw/zinc/51/41/94/556514194.db2.gz	OUEZGDPEORRHDL-ROYATCLZSA-N	-1	1	445.269	2.448	50	10		IECAMM
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1[O-])[NH2+][C@]2(C)C(=O)[O-]	ZINC000230030602	569418229	/nfs/dbraw/zinc/41/82/29/569418229.db2.gz	ZFHYRRQDRMRWQZ-NUXNZHGMSA-N	-1	1	425.279	2.044	50	10		IECAMM
COc1ccc(CCN2C(=O)NC(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)cc1OC	ZINC000009209685	569511551	/nfs/dbraw/zinc/51/15/51/569511551.db2.gz	WLBRNRAIIWNESX-NTCAYCPXSA-N	-1	1	439.424	2.019	50	10		IECAMM
CCOc1ccc(N2C(=O)C(=CNc3cc(N)cc(C(=O)[O-])c3)C(=O)NC2=S)cc1	ZINC000008386138	132281157	/nfs/dbraw/zinc/28/11/57/132281157.db2.gz	RNKNRUJSZLFOPH-YBEGLDIGSA-N	-1	1	426.454	2.109	50	10		IECAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1	ZINC000016312058	556599766	/nfs/dbraw/zinc/59/97/66/556599766.db2.gz	JIWJZUHLVLPIOI-DEDYPNTBSA-N	-1	1	428.514	2.293	50	10		IECAMM
CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc1	ZINC000101763119	557297406	/nfs/dbraw/zinc/29/74/06/557297406.db2.gz	QKXUDWLDALWUCY-INIZCTEOSA-N	-1	1	425.876	2.390	50	10		IECAMM
COC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1c(C)cc(C)c(NS(C)(=O)=O)c1C	ZINC000095997436	569378931	/nfs/dbraw/zinc/37/89/31/569378931.db2.gz	RPPLHVFAXYTZCK-UHFFFAOYSA-N	-1	1	442.515	2.276	50	10		IECAMM
O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)NCCc1nc2ccccc2[nH]1	ZINC000009641671	569555730	/nfs/dbraw/zinc/55/57/30/569555730.db2.gz	FIHTUQMJIWHBDW-UHFFFAOYSA-N	-1	1	435.469	2.005	50	10		IECAMM
O=C1[N-]C(=S)NC(=O)C1=CNc1ccc2c3c1cccc3C(=O)N(c1ccccc1)C2=O	ZINC000003067078	132261701	/nfs/dbraw/zinc/26/17/01/132261701.db2.gz	XVUIDLKFELECGG-UHFFFAOYSA-N	-1	1	442.456	2.467	50	10		IECAMM
O=c1cc(-c2cc3ccccc3oc2=O)c2ccc([O-])c(CN3CCN(CCO)CC3)c2o1	ZINC000020605033	527472271	/nfs/dbraw/zinc/47/22/71/527472271.db2.gz	LMMZNLSUJJCVCC-UHFFFAOYSA-N	-1	1	448.475	2.382	50	10		IECAMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OC	ZINC000033333065	557117821	/nfs/dbraw/zinc/11/78/21/557117821.db2.gz	OXXPQHUHVYGSFG-YWEYNIOJSA-N	-1	1	432.239	2.405	50	10		IECAMM
CCOc1ccc(N2C(=O)C(=CNc3cc(N)cc(C(=O)[O-])c3)C(=O)NC2=S)cc1	ZINC000038176378	569462271	/nfs/dbraw/zinc/46/22/71/569462271.db2.gz	RNKNRUJSZLFOPH-MHWRWJLKSA-N	-1	1	426.454	2.109	50	10		IECAMM
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C(=O)NC2=S)c1	ZINC000009934948	132332199	/nfs/dbraw/zinc/33/21/99/132332199.db2.gz	LYNWNQPKHASVRJ-LDADJPATSA-N	-1	1	437.477	2.053	50	10		IECAMM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)cc1	ZINC000020604072	522246643	/nfs/dbraw/zinc/24/66/43/522246643.db2.gz	BXHLKDMKGUJNKN-IBGZPJMESA-N	-1	1	425.501	2.383	50	10		IECAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000102570163	557354695	/nfs/dbraw/zinc/35/46/95/557354695.db2.gz	PVNVLPXDSXXWND-HMMYKYKNSA-N	-1	1	426.498	2.426	50	10		IECAMM
O=C1[N-]C(=S)SC1=CNCCCCCCCCNC=C1SC(=S)NC1=O	ZINC000210102871	557509645	/nfs/dbraw/zinc/50/96/45/557509645.db2.gz	INVFAJQOUUBKOL-WGDLNXRISA-N	-1	1	430.646	2.485	50	10		IECAMM
O=C1[N-]C(=S)SC1=CNCCCCCCCCNC=C1SC(=S)NC1=O	ZINC000210102839	557509704	/nfs/dbraw/zinc/50/97/04/557509704.db2.gz	INVFAJQOUUBKOL-DSOJMZEYSA-N	-1	1	430.646	2.485	50	10		IECAMM
O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000001135495	568662098	/nfs/dbraw/zinc/66/20/98/568662098.db2.gz	QCBLNAAEEUWGQD-UHFFFAOYSA-N	-1	1	445.225	2.476	50	10		IECAMM
COc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000002977593	569433604	/nfs/dbraw/zinc/43/36/04/569433604.db2.gz	GYLGISYHWFSROA-UHFFFAOYSA-N	-1	1	428.466	2.076	50	10		IECAMM
O=C(C[C@H](c1cccnc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000230460385	569441637	/nfs/dbraw/zinc/44/16/37/569441637.db2.gz	NHRBWIRBSZEUDR-QGZVFWFLSA-N	-1	1	446.463	2.087	50	10		IECAMM
CCCc1nn2c(nc(CSc3nc(-c4ccco4)nc4cc(=O)[n-]n43)cc2=O)s1	ZINC000020987023	521558709	/nfs/dbraw/zinc/55/87/09/521558709.db2.gz	RQVJUFXFZNKDDI-UHFFFAOYSA-N	-1	1	441.498	2.387	50	10		IECAMM
COc1ccc(-c2cc3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)c(OC)c1	ZINC000020611854	523120477	/nfs/dbraw/zinc/12/04/77/523120477.db2.gz	VYSUXMGSSHJLTK-UHFFFAOYSA-N	-1	1	440.496	2.293	50	10	biogenic	IECAMM
O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)Nc1ccc2c(c1)OCCO2	ZINC000021537488	527052439	/nfs/dbraw/zinc/05/24/39/527052439.db2.gz	HVJHGSLKRZDTIV-UHFFFAOYSA-N	-1	1	425.426	2.180	50	10		IECAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000000661352	557114347	/nfs/dbraw/zinc/11/43/47/557114347.db2.gz	RKPVCSYNESVNFO-UHFFFAOYSA-N	-1	1	439.493	2.326	50	10		IECAMM
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(CCOC)C3=O)o2)cc1	ZINC000098086699	557122534	/nfs/dbraw/zinc/12/25/34/557122534.db2.gz	CJCUDEZIAGBZMS-FOWTUZBSSA-N	-1	1	428.466	2.396	50	10		IECAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(N(C)C)cc1	ZINC000101764095	557297859	/nfs/dbraw/zinc/29/78/59/557297859.db2.gz	NTHQWKGUVVWIKN-FQEVSTJZSA-N	-1	1	447.495	2.054	50	10		IECAMM
Cc1c(NC=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000002240807	569213604	/nfs/dbraw/zinc/21/36/04/569213604.db2.gz	GIYOZUITKLQMNY-GHRIWEEISA-N	-1	1	439.541	2.356	50	10		IECAMM
CC[C@@H](C)N1C(=O)C(=CNc2c(C(=O)OC)[nH]c3cccc(OC)c32)C(=O)[N-]C1=S	ZINC000009134088	569507065	/nfs/dbraw/zinc/50/70/65/569507065.db2.gz	JTQGCTLMIQMECJ-QLWWJYNRSA-N	-1	1	430.486	2.301	50	10		IECAMM
CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)N3CCOCC3)ccc21	ZINC000022735628	523998285	/nfs/dbraw/zinc/99/82/85/523998285.db2.gz	NKOSNFAPIBTBRD-HXUWFJFHSA-N	-1	1	437.512	2.309	50	10		IECAMM
COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[n-]n32)cc1OC	ZINC000015732626	568815701	/nfs/dbraw/zinc/81/57/01/568815701.db2.gz	QQWGOQFHQDNBDX-UHFFFAOYSA-N	-1	1	427.442	2.426	50	10		IECAMM
O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000247426845	568918621	/nfs/dbraw/zinc/91/86/21/568918621.db2.gz	SRLOIPDJEPYJRI-QKPAOTATSA-N	-1	1	449.232	2.197	50	10		IECAMM