smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)C(=O)c1cc([O-])c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc12	ZINC000005662795	520545489	/nfs/dbraw/zinc/54/54/89/520545489.db2.gz	PMPSPPIOCVDAJM-UHFFFAOYSA-N	-1	0	454.527	3.161	40	5		JGBBRM
O=C([O-])c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2ON1c1ccccc1	ZINC000009281312	555050523	/nfs/dbraw/zinc/05/05/23/555050523.db2.gz	CKVUZFWTUJPATH-QHAWAJNXSA-N	-1	0	459.414	3.344	40	5		JGBBRM
C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)[C@@H]2[C@H](C)O1	ZINC000009487329	555263353	/nfs/dbraw/zinc/26/33/53/555263353.db2.gz	MYYHYCWOZXBTFS-RQOZVNRLSA-N	-1	0	484.896	3.056	40	5		JGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O	ZINC000408593711	569965046	/nfs/dbraw/zinc/96/50/46/569965046.db2.gz	RBKFEXLCMNMFEZ-VIZOYTHASA-N	-1	0	466.233	3.458	40	5		JGBBRM
COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000408615211	569974594	/nfs/dbraw/zinc/97/45/94/569974594.db2.gz	NKBOHQVPLOSAFS-UHFFFAOYSA-N	-1	0	485.518	3.385	40	5		JGBBRM
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])sc2=N1	ZINC000409037512	570106871	/nfs/dbraw/zinc/10/68/71/570106871.db2.gz	CWEYOUVESMTCEN-WSDUQJHMSA-N	-1	0	499.932	3.066	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	ZINC000409127616	570138699	/nfs/dbraw/zinc/13/86/99/570138699.db2.gz	OHTIUAJKLIAWHN-CQSZACIVSA-N	-1	0	484.538	3.442	40	5		JGBBRM
CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n[nH]1	ZINC000409159736	570151549	/nfs/dbraw/zinc/15/15/49/570151549.db2.gz	WUZDSTCVHMEOCU-GOSISDBHSA-N	-1	0	498.521	3.269	40	5		JGBBRM
CCOc1ccccc1NC(=O)COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000409305975	570197989	/nfs/dbraw/zinc/19/79/89/570197989.db2.gz	XVPJHXPUDXRMJJ-NTMALXAHSA-N	-1	0	482.449	3.391	40	5		JGBBRM
COc1cc(-c2nnc(Sc3c([N+](=O)[O-])cc(C(=O)[O-])cc3[N+](=O)[O-])o2)cc(OC)c1OC	ZINC000016195295	521912509	/nfs/dbraw/zinc/91/25/09/521912509.db2.gz	PBJUAYAGZATGDQ-UHFFFAOYSA-N	-1	0	478.395	3.428	40	5		JGBBRM
Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000016347840	526144288	/nfs/dbraw/zinc/14/42/88/526144288.db2.gz	JVOUUAZKVOBWDX-UHFFFAOYSA-N	-1	0	485.259	3.333	40	5		JGBBRM
Cc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1	ZINC000009187509	554959893	/nfs/dbraw/zinc/95/98/93/554959893.db2.gz	LCICRFYDKGVTOL-ZZSKNEMNSA-N	-1	0	478.505	3.019	40	5		JGBBRM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000059418475	569603406	/nfs/dbraw/zinc/60/34/06/569603406.db2.gz	PGWDGRKOXFQEBR-OLROSQPISA-N	-1	0	499.932	3.066	40	5		JGBBRM
CCOc1c(Br)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1Br	ZINC000035085854	569674444	/nfs/dbraw/zinc/67/44/44/569674444.db2.gz	YEVSNLGRILKLAJ-ONEGZZNKSA-N	-1	0	461.066	3.478	40	5		JGBBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c(C)c1	ZINC000102780424	569823650	/nfs/dbraw/zinc/82/36/50/569823650.db2.gz	BSIRZOYRQMMDEZ-IJNVRARQSA-N	-1	0	492.532	3.328	40	5		JGBBRM
C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)[C@H]12	ZINC000102777860	569823739	/nfs/dbraw/zinc/82/37/39/569823739.db2.gz	YUIRQXJSEOGENO-UCSKIROJSA-N	-1	0	484.896	3.056	40	5		JGBBRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000225748606	570019745	/nfs/dbraw/zinc/01/97/45/570019745.db2.gz	AFZJMFHNTWKMCQ-HJSHSUPBSA-N	-1	0	489.937	3.270	40	5		JGBBRM
CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1C	ZINC000409156445	570150682	/nfs/dbraw/zinc/15/06/82/570150682.db2.gz	SHWGQFHIXMVQFN-LJQANCHMSA-N	-1	0	484.538	3.287	40	5		JGBBRM
CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1C	ZINC000409156435	570150741	/nfs/dbraw/zinc/15/07/41/570150741.db2.gz	SHWGQFHIXMVQFN-IBGZPJMESA-N	-1	0	484.538	3.287	40	5		JGBBRM
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000408590161	570208940	/nfs/dbraw/zinc/20/89/40/570208940.db2.gz	GJKWHJBNDKHWKX-LZYBPNLTSA-N	-1	0	475.841	3.203	40	5		JGBBRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	ZINC000058951823	195386608	/nfs/dbraw/zinc/38/66/08/195386608.db2.gz	KWPQRJPVWRTRRQ-UHFFFAOYSA-N	-1	0	451.457	3.336	40	5		JGBBRM
COc1cc(-c2nnc(Sc3c(C(=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc(OC)c1OC	ZINC000016195297	521911979	/nfs/dbraw/zinc/91/19/79/521911979.db2.gz	FHBGGCROAWVZDP-UHFFFAOYSA-N	-1	0	478.395	3.428	40	5		JGBBRM
CC1CCN(c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)[O-])c(O)c3)cc2[N+](=O)[O-])CC1	ZINC000020153109	555671587	/nfs/dbraw/zinc/67/15/87/555671587.db2.gz	ULYWTBGEBIDCJF-UHFFFAOYSA-N	-1	0	458.496	3.362	40	5		JGBBRM
Cc1cc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000016283166	556132769	/nfs/dbraw/zinc/13/27/69/556132769.db2.gz	JHEXRLFTCQWANJ-UHFFFAOYSA-N	-1	0	485.259	3.333	40	5		JGBBRM
O=c1[n-]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(I)cc3)o2)[nH]1	ZINC000033634746	569629333	/nfs/dbraw/zinc/62/93/33/569629333.db2.gz	QMAGHDNXGRFESA-FNORWQNLSA-N	-1	0	451.176	3.419	40	5		JGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1cccc2ccccc21	ZINC000034689109	569645650	/nfs/dbraw/zinc/64/56/50/569645650.db2.gz	SKNOBDKTPNIJBK-PKNBQFBNSA-N	-1	0	495.469	3.484	40	5		JGBBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1	ZINC000102780428	569823797	/nfs/dbraw/zinc/82/37/97/569823797.db2.gz	BSIRZOYRQMMDEZ-HCBNXPASSA-N	-1	0	492.532	3.328	40	5		JGBBRM
CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000257277916	570132021	/nfs/dbraw/zinc/13/20/21/570132021.db2.gz	OAAOAFWRUMQCSQ-UHFFFAOYSA-N	-1	0	483.550	3.135	40	5		JGBBRM
O=c1[nH]c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)cc2[nH]1	ZINC000408532062	570188424	/nfs/dbraw/zinc/18/84/24/570188424.db2.gz	LVYXQSAIKJYPCB-UHFFFAOYSA-N	-1	0	494.533	3.304	40	5		JGBBRM
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-]	ZINC000409308017	570198592	/nfs/dbraw/zinc/19/85/92/570198592.db2.gz	VXGFIJWQRQCPAS-SFTDATJTSA-N	-1	0	474.425	3.228	40	5		JGBBRM
COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1	ZINC000020153206	523768973	/nfs/dbraw/zinc/76/89/73/523768973.db2.gz	SSMZVRZLNSGPFL-UHFFFAOYSA-N	-1	0	458.496	3.419	40	5		JGBBRM
Cc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)[O-])c1O	ZINC000020153067	525261774	/nfs/dbraw/zinc/26/17/74/525261774.db2.gz	ZWOYXEMJRKCQGI-UHFFFAOYSA-N	-1	0	458.496	3.424	40	5		JGBBRM
O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000016399801	526348082	/nfs/dbraw/zinc/34/80/82/526348082.db2.gz	DUMBTNFZUXPQPS-UHFFFAOYSA-N	-1	0	471.232	3.024	40	5		JGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)c(Br)c1O	ZINC000033601494	569628534	/nfs/dbraw/zinc/62/85/34/569628534.db2.gz	GSVMDHQTNASDOR-ONEGZZNKSA-N	-1	0	477.065	3.183	40	5		JGBBRM
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1F)[C@@H]1OC(=O)[C@H]2C=CC=C[C@@H]12	ZINC000102951176	569829839	/nfs/dbraw/zinc/82/98/39/569829839.db2.gz	ZPJRZGXHUHSGBE-LIWAJOSJSA-N	-1	0	464.405	3.024	40	5		JGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccc(C)cc1	ZINC000107660251	569856939	/nfs/dbraw/zinc/85/69/39/569856939.db2.gz	FLPPICOWNGGKGG-UXBLZVDNSA-N	-1	0	453.451	3.307	40	5		JGBBRM
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000257268477	570129057	/nfs/dbraw/zinc/12/90/57/570129057.db2.gz	MLVSNFIDAZFCHM-UHFFFAOYSA-N	-1	0	481.534	3.019	40	5		JGBBRM
CN(c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@H]1O	ZINC000257295575	570137043	/nfs/dbraw/zinc/13/70/43/570137043.db2.gz	QYYXBUTXQKEUJK-UAOJZALGSA-N	-1	0	481.958	3.109	40	5		JGBBRM
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409166568	570153441	/nfs/dbraw/zinc/15/34/41/570153441.db2.gz	FMMJQTCVURPILV-IDUWFGFVSA-N	-1	0	487.446	3.103	40	5		JGBBRM
CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n[nH]1	ZINC000409170795	570154826	/nfs/dbraw/zinc/15/48/26/570154826.db2.gz	XGQCNMAJKGLYIB-SFHVURJKSA-N	-1	0	498.521	3.269	40	5		JGBBRM
O=C([O-])CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329000685	570181098	/nfs/dbraw/zinc/18/10/98/570181098.db2.gz	KBMBWCNDZAVSMI-UHFFFAOYSA-N	-1	0	467.335	3.173	40	5		JGBBRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	ZINC000003146054	194231920	/nfs/dbraw/zinc/23/19/20/194231920.db2.gz	ZKABUUUYOAPCAQ-PHCAOYFPSA-N	-1	0	459.458	3.178	40	5		JGBBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1	ZINC000009487734	524276770	/nfs/dbraw/zinc/27/67/70/524276770.db2.gz	BSIRZOYRQMMDEZ-BHAIVDIOSA-N	-1	0	492.532	3.328	40	5		JGBBRM
Cc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc(C(=O)[O-])c1O	ZINC000020153226	525261853	/nfs/dbraw/zinc/26/18/53/525261853.db2.gz	ZLRYDHZFAASWEG-UHFFFAOYSA-N	-1	0	458.496	3.424	40	5		JGBBRM
C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2[C@H](C)O1	ZINC000009450051	555222771	/nfs/dbraw/zinc/22/27/71/555222771.db2.gz	AALPIVGVOKXZLY-RQOZVNRLSA-N	-1	0	484.896	3.056	40	5		JGBBRM
COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O	ZINC000101058435	569780614	/nfs/dbraw/zinc/78/06/14/569780614.db2.gz	MFVMACPMKKHFOL-FKBYEOEOSA-N	-1	0	461.430	3.360	40	5		JGBBRM
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)[C@H]2C=CC=C[C@H]21	ZINC000102951173	569829848	/nfs/dbraw/zinc/82/98/48/569829848.db2.gz	ZPJRZGXHUHSGBE-VFIVLBOOSA-N	-1	0	464.405	3.024	40	5		JGBBRM
O=C([O-])[C@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104070794	569840376	/nfs/dbraw/zinc/84/03/76/569840376.db2.gz	YRKUYJKLFVZPHV-AWEZNQCLSA-N	-1	0	464.347	3.077	40	5		JGBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	ZINC000223618859	569918087	/nfs/dbraw/zinc/91/80/87/569918087.db2.gz	SECXVVOSUSEGOL-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])sc2=N1	ZINC000409037508	570106874	/nfs/dbraw/zinc/10/68/74/570106874.db2.gz	CWEYOUVESMTCEN-DDYRAIOVSA-N	-1	0	499.932	3.066	40	5		JGBBRM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl	ZINC000016682423	520484668	/nfs/dbraw/zinc/48/46/68/520484668.db2.gz	RJWKHNHKTTZRJP-OBXYEHHASA-N	-1	0	499.932	3.066	40	5		JGBBRM
CCOc1cc(C=C2SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000009235244	555009132	/nfs/dbraw/zinc/00/91/32/555009132.db2.gz	YZGDQWMKIBNAIW-VXLYETTFSA-N	-1	0	486.458	3.376	40	5		JGBBRM
CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1	ZINC000014269205	555757992	/nfs/dbraw/zinc/75/79/92/555757992.db2.gz	YKPOYUMUNSPDOM-UHFFFAOYSA-N	-1	0	472.552	3.308	40	5		JGBBRM
O=C([O-])c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1	ZINC000102710217	569816910	/nfs/dbraw/zinc/81/69/10/569816910.db2.gz	NATCCOPVGBHQHE-HBMCJLEFSA-N	-1	0	459.414	3.344	40	5		JGBBRM
O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1	ZINC000408613633	569973437	/nfs/dbraw/zinc/97/34/37/569973437.db2.gz	ZAQOWQOBWZCEFC-LJQANCHMSA-N	-1	0	460.418	3.006	40	5		JGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	ZINC000225852281	570024894	/nfs/dbraw/zinc/02/48/94/570024894.db2.gz	PNUFEBUAEPIULJ-UHFFFAOYSA-N	-1	0	469.888	3.161	40	5		JGBBRM
CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n[nH]1	ZINC000409159737	570151591	/nfs/dbraw/zinc/15/15/91/570151591.db2.gz	WUZDSTCVHMEOCU-SFHVURJKSA-N	-1	0	498.521	3.269	40	5		JGBBRM
O=C([O-])CNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329003364	570181111	/nfs/dbraw/zinc/18/11/11/570181111.db2.gz	KLTRHGWMUJUNFB-UHFFFAOYSA-N	-1	0	467.335	3.173	40	5		JGBBRM
CCCOc1c(I)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000409329381	570203448	/nfs/dbraw/zinc/20/34/48/570203448.db2.gz	FDIIXEVPCBUSSI-SNAWJCMRSA-N	-1	0	473.223	3.368	40	5		JGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000409330571	570203955	/nfs/dbraw/zinc/20/39/55/570203955.db2.gz	BODSQVBZZSZSCB-UITAMQMPSA-N	-1	0	452.423	3.301	40	5		JGBBRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	ZINC000003146052	194231993	/nfs/dbraw/zinc/23/19/93/194231993.db2.gz	ZKABUUUYOAPCAQ-GYZZIOIESA-N	-1	0	459.458	3.178	40	5		JGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C1=O	ZINC000009259786	527608099	/nfs/dbraw/zinc/60/80/99/527608099.db2.gz	ZSQJUXBZUMTDDY-NTUHNPAUSA-N	-1	0	451.313	3.383	40	5		JGBBRM
Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1C	ZINC000009430897	555199445	/nfs/dbraw/zinc/19/94/45/555199445.db2.gz	YCCGVXCMFMUAAV-PGBRFTPDSA-N	-1	0	478.505	3.019	40	5		JGBBRM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1	ZINC000102774260	569823551	/nfs/dbraw/zinc/82/35/51/569823551.db2.gz	VIQRCMMTSGIJPY-FDORUFNTSA-N	-1	0	464.478	3.034	40	5		JGBBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c1	ZINC000102780798	569823690	/nfs/dbraw/zinc/82/36/90/569823690.db2.gz	SQORGOSFASGLRC-FCRVGAKHSA-N	-1	0	478.505	3.019	40	5		JGBBRM
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)[C@H]2C=CC=C[C@H]21	ZINC000102951170	569829779	/nfs/dbraw/zinc/82/97/79/569829779.db2.gz	ZPJRZGXHUHSGBE-LQLPYNBSSA-N	-1	0	464.405	3.024	40	5		JGBBRM
Cc1ccc([C@@H](CCC(=O)[O-])N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1	ZINC000408608150	569971733	/nfs/dbraw/zinc/97/17/33/569971733.db2.gz	MTCXOQJGVDLHDL-HXUWFJFHSA-N	-1	0	456.455	3.175	40	5		JGBBRM
CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H]2O)c1	ZINC000257273534	570130779	/nfs/dbraw/zinc/13/07/79/570130779.db2.gz	NGZXYTXTGSYLBK-XGRCMKMKSA-N	-1	0	491.566	3.219	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	ZINC000409128537	570139114	/nfs/dbraw/zinc/13/91/14/570139114.db2.gz	FLCMHYOUVODYTA-CQSZACIVSA-N	-1	0	484.538	3.442	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000409144742	570146226	/nfs/dbraw/zinc/14/62/26/570146226.db2.gz	OVOVWRVETREWRJ-CYBMUJFWSA-N	-1	0	470.511	3.134	40	5		JGBBRM
COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)c([N+](=O)[O-])c1	ZINC000329012112	570181483	/nfs/dbraw/zinc/18/14/83/570181483.db2.gz	MJNZAURXTXWEBA-UHFFFAOYSA-N	-1	0	479.371	3.043	40	5		JGBBRM
Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)cccc1[N+](=O)[O-]	ZINC000329069945	570183908	/nfs/dbraw/zinc/18/39/08/570183908.db2.gz	ZBOJUYOUUGQHRL-UHFFFAOYSA-N	-1	0	463.372	3.343	40	5		JGBBRM
Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])nnc1-c1cc(Br)ccc1O	ZINC000408545514	570192945	/nfs/dbraw/zinc/19/29/45/570192945.db2.gz	ZKJBDDFOQIIZCY-UHFFFAOYSA-N	-1	0	480.300	3.295	40	5		JGBBRM
O=c1c([N+](=O)[O-])c(C=Cc2cc(Br)cc(Br)c2[O-])[nH]c2ncnn21	ZINC000016383183	527323335	/nfs/dbraw/zinc/32/33/35/527323335.db2.gz	CFSLUQXKMDDSLS-OWOJBTEDSA-N	-1	0	457.038	3.139	40	5		JGBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000014397334	555803342	/nfs/dbraw/zinc/80/33/42/555803342.db2.gz	IOXBHNVFVNVKJF-UHFFFAOYSA-N	-1	0	453.542	3.269	40	5		JGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1	ZINC000032689393	556470737	/nfs/dbraw/zinc/47/07/37/556470737.db2.gz	PDEICTOFVICRGB-CLFYSBASSA-N	-1	0	466.450	3.279	40	5		JGBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000033459278	569626671	/nfs/dbraw/zinc/62/66/71/569626671.db2.gz	CNDWAMFXINHABN-SOFGYWHQSA-N	-1	0	468.378	3.080	40	5		JGBBRM
C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)[C@H]12	ZINC000102780104	569823704	/nfs/dbraw/zinc/82/37/04/569823704.db2.gz	MYYHYCWOZXBTFS-UCSKIROJSA-N	-1	0	484.896	3.056	40	5		JGBBRM
O=C([O-])[C@@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104070799	569840408	/nfs/dbraw/zinc/84/04/08/569840408.db2.gz	YRKUYJKLFVZPHV-CQSZACIVSA-N	-1	0	464.347	3.077	40	5		JGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C)c1	ZINC000409315847	570200184	/nfs/dbraw/zinc/20/01/84/570200184.db2.gz	JYUUQXDARREMGF-VURMDHGXSA-N	-1	0	452.423	3.301	40	5		JGBBRM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1	ZINC000006017505	524591817	/nfs/dbraw/zinc/59/18/17/524591817.db2.gz	IVYOCQARIKFOLT-LFYBBSHMSA-N	-1	0	453.480	3.454	40	5		JGBBRM
Cc1cccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1C	ZINC000009430898	555199397	/nfs/dbraw/zinc/19/93/97/555199397.db2.gz	YCCGVXCMFMUAAV-UPASOKJJSA-N	-1	0	478.505	3.019	40	5		JGBBRM
C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)[C@@H]2[C@H](C)O1	ZINC000009448625	555221343	/nfs/dbraw/zinc/22/13/43/555221343.db2.gz	YUIRQXJSEOGENO-RQOZVNRLSA-N	-1	0	484.896	3.056	40	5		JGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1	ZINC000026115100	556245480	/nfs/dbraw/zinc/24/54/80/556245480.db2.gz	GWFYTJFKYKNVOM-UHFFFAOYSA-N	-1	0	451.526	3.362	40	5		JGBBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c1	ZINC000102780805	569823701	/nfs/dbraw/zinc/82/37/01/569823701.db2.gz	SQORGOSFASGLRC-PMATZYIGSA-N	-1	0	478.505	3.019	40	5		JGBBRM
Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1	ZINC000102782717	569823907	/nfs/dbraw/zinc/82/39/07/569823907.db2.gz	LCICRFYDKGVTOL-PMATZYIGSA-N	-1	0	478.505	3.019	40	5		JGBBRM
CCOC(=O)c1sc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C(=O)OCC)c1C	ZINC000409060742	570113958	/nfs/dbraw/zinc/11/39/58/570113958.db2.gz	XJZYRYSAXPUEBV-UHFFFAOYSA-N	-1	0	456.498	3.427	40	5		JGBBRM
O=C1N/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N1Cc1ccccc1F	ZINC000409067437	570117035	/nfs/dbraw/zinc/11/70/35/570117035.db2.gz	QUDGEVYIDZNEJN-MKMNVTDBSA-N	-1	0	483.193	3.137	40	5		JGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])C2=O)cc1	ZINC000409083346	570122249	/nfs/dbraw/zinc/12/22/49/570122249.db2.gz	AEWUFURPZBYOEY-RQZCQDPDSA-N	-1	0	473.463	3.383	40	5		JGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000409107635	570130841	/nfs/dbraw/zinc/13/08/41/570130841.db2.gz	SGBLFCFUJUJZLL-LZYBPNLTSA-N	-1	0	488.434	3.282	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	ZINC000409128535	570139108	/nfs/dbraw/zinc/13/91/08/570139108.db2.gz	FLCMHYOUVODYTA-AWEZNQCLSA-N	-1	0	484.538	3.442	40	5		JGBBRM
O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O)Nc1cccc(F)c1	ZINC000409243673	570183098	/nfs/dbraw/zinc/18/30/98/570183098.db2.gz	ZKRXUMQSFDIZJG-LHHJGKSTSA-N	-1	0	462.371	3.023	40	5		JGBBRM
CC(C)COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCCC(=O)[O-])cc1	ZINC000006134887	194413571	/nfs/dbraw/zinc/41/35/71/194413571.db2.gz	XIUWCNDYBUHLID-KGENOOAVSA-N	-1	0	469.494	3.382	40	5		JGBBRM
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(O)c(C(=O)[O-])c2)CC1	ZINC000020153274	521043051	/nfs/dbraw/zinc/04/30/51/521043051.db2.gz	QWTXSNGKAPLLTQ-UHFFFAOYSA-N	-1	0	458.496	3.362	40	5		JGBBRM
COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-]	ZINC000016227701	523680598	/nfs/dbraw/zinc/68/05/98/523680598.db2.gz	GVLCEDKOTAEOBX-UHFFFAOYSA-N	-1	0	454.258	3.191	40	5		JGBBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000020494203	526336552	/nfs/dbraw/zinc/33/65/52/526336552.db2.gz	AFZJMFHNTWKMCQ-YIFBXAAPSA-N	-1	0	489.937	3.270	40	5		JGBBRM
O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)C=Cc1cccc([N+](=O)[O-])c1	ZINC000016399713	526347899	/nfs/dbraw/zinc/34/78/99/526347899.db2.gz	GMVYAAGITPWMKL-QPJJXVBHSA-N	-1	0	497.270	3.424	40	5		JGBBRM
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)NCc2ccc(C(=O)[O-])cc2)CC1	ZINC000020153268	555672138	/nfs/dbraw/zinc/67/21/38/555672138.db2.gz	CQWCBOJIHCJCKP-UHFFFAOYSA-N	-1	0	456.524	3.334	40	5		JGBBRM
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000059418474	569603330	/nfs/dbraw/zinc/60/33/30/569603330.db2.gz	PGWDGRKOXFQEBR-ZMUHTPIZSA-N	-1	0	499.932	3.066	40	5		JGBBRM
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409236053	570179757	/nfs/dbraw/zinc/17/97/57/570179757.db2.gz	FFACICMCDPPYBA-OVCLIPMQSA-N	-1	0	489.282	3.157	40	5		JGBBRM
Cc1ccc(NC(=O)COC(=O)c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1	ZINC000409311539	570199126	/nfs/dbraw/zinc/19/91/26/570199126.db2.gz	GYFYILQFHSYUHD-IZZDOVSWSA-N	-1	0	450.407	3.070	40	5		JGBBRM
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1	ZINC000408588574	570208546	/nfs/dbraw/zinc/20/85/46/570208546.db2.gz	BXAMGJZGBCYLJA-LZYBPNLTSA-N	-1	0	475.841	3.203	40	5		JGBBRM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3cccc([N+](=O)[O-])c3)cc2)s1	ZINC000006574352	554552063	/nfs/dbraw/zinc/55/20/63/554552063.db2.gz	QSPIQIJZQCVGRI-WDZFZDKYSA-N	-1	0	459.509	3.461	40	5		JGBBRM
COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	ZINC000014269589	555759507	/nfs/dbraw/zinc/75/95/07/555759507.db2.gz	MOZNKWMNQXQCCE-UHFFFAOYSA-N	-1	0	458.496	3.419	40	5		JGBBRM
Cc1c(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cccc1[N+](=O)[O-]	ZINC000016250148	556131450	/nfs/dbraw/zinc/13/14/50/556131450.db2.gz	JTYVSZVHKJPBSY-UHFFFAOYSA-N	-1	0	485.259	3.333	40	5		JGBBRM
Cc1c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cccc1[N+](=O)[O-]	ZINC000222773124	569890723	/nfs/dbraw/zinc/89/07/23/569890723.db2.gz	XUSYZYGOSHJAIN-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)s2)cc1	ZINC000225060471	569972641	/nfs/dbraw/zinc/97/26/41/569972641.db2.gz	YCXROILDHHHRNO-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
O=C([O-])CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1	ZINC000408613632	569973449	/nfs/dbraw/zinc/97/34/49/569973449.db2.gz	ZAQOWQOBWZCEFC-IBGZPJMESA-N	-1	0	460.418	3.006	40	5		JGBBRM
Cc1c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cccc1[N+](=O)[O-]	ZINC000225586247	570007768	/nfs/dbraw/zinc/00/77/68/570007768.db2.gz	ZALSPNMYFTVUPD-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1	ZINC000225739388	570018857	/nfs/dbraw/zinc/01/88/57/570018857.db2.gz	JKRFMMGHOHUUQE-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-]	ZINC000409308012	570198572	/nfs/dbraw/zinc/19/85/72/570198572.db2.gz	VXGFIJWQRQCPAS-NHCUHLMSSA-N	-1	0	474.425	3.228	40	5		JGBBRM
CC1CCN(c2ccc(C(=O)NC(=S)NCc3ccc(C(=O)[O-])cc3)cc2[N+](=O)[O-])CC1	ZINC000020153105	555671568	/nfs/dbraw/zinc/67/15/68/555671568.db2.gz	UMKBQIWJTOUTSS-UHFFFAOYSA-N	-1	0	456.524	3.334	40	5		JGBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccncc1	ZINC000033643765	569629391	/nfs/dbraw/zinc/62/93/91/569629391.db2.gz	JDMUENKNFDULNC-NSCUHMNNSA-N	-1	0	475.255	3.299	40	5		JGBBRM
Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c(C)c1	ZINC000102782711	569823913	/nfs/dbraw/zinc/82/39/13/569823913.db2.gz	LCICRFYDKGVTOL-FCRVGAKHSA-N	-1	0	478.505	3.019	40	5		JGBBRM
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O	ZINC000408595995	569966596	/nfs/dbraw/zinc/96/65/96/569966596.db2.gz	YMSHZURUKSVKOB-VIZOYTHASA-N	-1	0	466.233	3.458	40	5		JGBBRM
Cc1ccc([C@H](CCC(=O)[O-])N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1	ZINC000408608142	569971760	/nfs/dbraw/zinc/97/17/60/569971760.db2.gz	MTCXOQJGVDLHDL-FQEVSTJZSA-N	-1	0	456.455	3.175	40	5		JGBBRM
COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])cc(OC)c3O)C(=O)[O-])n[nH]2)c1	ZINC000408632282	569983563	/nfs/dbraw/zinc/98/35/63/569983563.db2.gz	IKJLVDARTRKDPR-FRKPEAEDSA-N	-1	0	474.451	3.329	40	5		JGBBRM
COc1cc(OC)cc(-c2nc(SC(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)[O-])n[nH]2)c1	ZINC000408633644	569984698	/nfs/dbraw/zinc/98/46/98/569984698.db2.gz	OIOFICRIECSFGY-FMQZQXMHSA-N	-1	0	472.435	3.344	40	5		JGBBRM
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C2=O)ccc1Cl	ZINC000409152412	570149539	/nfs/dbraw/zinc/14/95/39/570149539.db2.gz	KHCGNAZMMJBPRS-FRKPEAEDSA-N	-1	0	491.865	3.415	40	5		JGBBRM
CC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@H]1O	ZINC000257344358	570151643	/nfs/dbraw/zinc/15/16/43/570151643.db2.gz	ZWWPEEJATLLEQG-PBEJRMEISA-N	-1	0	491.566	3.219	40	5		JGBBRM
CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n[nH]1	ZINC000409170793	570154841	/nfs/dbraw/zinc/15/48/41/570154841.db2.gz	XGQCNMAJKGLYIB-GOSISDBHSA-N	-1	0	498.521	3.269	40	5		JGBBRM
CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1ccc([O-])c([N+](=O)[O-])c1	ZINC000261363991	570168411	/nfs/dbraw/zinc/16/84/11/570168411.db2.gz	IYASRZLOAAQIAV-OAHLLOKOSA-O	-1	0	463.293	3.207	40	5		JGBBRM
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c1[O-]	ZINC000409237342	570180366	/nfs/dbraw/zinc/18/03/66/570180366.db2.gz	IEWRWMKXVMLCOA-RQZCQDPDSA-N	-1	0	473.463	3.383	40	5		JGBBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1	ZINC000009488171	524412214	/nfs/dbraw/zinc/41/22/14/524412214.db2.gz	SQORGOSFASGLRC-ZZSKNEMNSA-N	-1	0	478.505	3.019	40	5		JGBBRM
O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016400907	526347830	/nfs/dbraw/zinc/34/78/30/526347830.db2.gz	YOZVVCGSVIKSDK-UHFFFAOYSA-N	-1	0	471.232	3.024	40	5		JGBBRM
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NC(=S)Nc2ccc(C(=O)[O-])c(O)c2)CC1	ZINC000020153272	555672116	/nfs/dbraw/zinc/67/21/16/555672116.db2.gz	KMFLSBMTKPDTBW-UHFFFAOYSA-N	-1	0	458.496	3.362	40	5		JGBBRM
COc1cc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc([N+](=O)[O-])c1[O-]	ZINC000016409337	556138646	/nfs/dbraw/zinc/13/86/46/556138646.db2.gz	PUCTZIRNGVPMCE-UHFFFAOYSA-N	-1	0	461.474	3.325	40	5		JGBBRM
C[C@H]1O[C@@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]12	ZINC000102778616	569823757	/nfs/dbraw/zinc/82/37/57/569823757.db2.gz	AALPIVGVOKXZLY-UCSKIROJSA-N	-1	0	484.896	3.056	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	ZINC000409127613	570138722	/nfs/dbraw/zinc/13/87/22/570138722.db2.gz	OHTIUAJKLIAWHN-AWEZNQCLSA-N	-1	0	484.538	3.442	40	5		JGBBRM
Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000257337529	570149681	/nfs/dbraw/zinc/14/96/81/570149681.db2.gz	YTEJDSFIIMZNNC-UHFFFAOYSA-N	-1	0	495.561	3.271	40	5		JGBBRM
Nn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl	ZINC000409161140	570152045	/nfs/dbraw/zinc/15/20/45/570152045.db2.gz	WXMBNKILPVKPIC-UHFFFAOYSA-N	-1	0	455.283	3.310	40	5		JGBBRM
Cc1ccc(CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)cc1	ZINC000409243232	570182876	/nfs/dbraw/zinc/18/28/76/570182876.db2.gz	QUOPHFSVMDHGGK-VIZOYTHASA-N	-1	0	479.230	3.306	40	5		JGBBRM
COc1c(OS(=O)(=O)[O-])ccc2oc3c(OC)c4c(c(O)c3c(=O)c21)[C@H]1CCC[C@@](C)(O4)O1	ZINC000225457898	291497893	/nfs/dbraw/zinc/49/78/93/291497893.db2.gz	WJJZONGQYQZLAI-LADRHHBVSA-N	-1	0	480.447	3.201	40	5	biogenic,in-vitro	JGBBRM
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(=C([O-])c1ccccc1F)[C@@H]1OC(=O)[C@H]2C=CC=C[C@@H]12	ZINC000102951180	130424251	/nfs/dbraw/zinc/42/42/51/130424251.db2.gz	ZPJRZGXHUHSGBE-FMERGGRFSA-N	-1	0	464.405	3.024	40	5		JGBBRM
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl	ZINC000016682422	520482965	/nfs/dbraw/zinc/48/29/65/520482965.db2.gz	RJWKHNHKTTZRJP-BUDOKORBSA-N	-1	0	499.932	3.066	40	5		JGBBRM
CC1CCN(c2ccc(C(=O)NC(=S)Nc3ccc(O)c(C(=O)[O-])c3)cc2[N+](=O)[O-])CC1	ZINC000020153111	521039499	/nfs/dbraw/zinc/03/94/99/521039499.db2.gz	KYDRIJUSLCANBV-UHFFFAOYSA-N	-1	0	458.496	3.362	40	5		JGBBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1	ZINC000009487737	524277137	/nfs/dbraw/zinc/27/71/37/524277137.db2.gz	BSIRZOYRQMMDEZ-JYVOOEOHSA-N	-1	0	492.532	3.328	40	5		JGBBRM
O=C([O-])c1cc(Nc2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(CCO)C4=O)ccc1Cl	ZINC000012375237	555962177	/nfs/dbraw/zinc/96/21/77/555962177.db2.gz	HILKTOAYNQGXEO-UHFFFAOYSA-N	-1	0	455.810	3.432	40	5		JGBBRM
CCOc1cc(Br)c(Br)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1O	ZINC000033407408	569625983	/nfs/dbraw/zinc/62/59/83/569625983.db2.gz	PMFMYEZMFRZSKR-ONEGZZNKSA-N	-1	0	477.065	3.183	40	5		JGBBRM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)n1	ZINC000038771928	569807626	/nfs/dbraw/zinc/80/76/26/569807626.db2.gz	LUHRKVKNUGTMLD-UHFFFAOYSA-N	-1	0	473.536	3.366	40	5		JGBBRM
O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000102710226	569816845	/nfs/dbraw/zinc/81/68/45/569816845.db2.gz	NATCCOPVGBHQHE-NJYVYQBISA-N	-1	0	459.414	3.344	40	5		JGBBRM
Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@H]43)C2=O)c1C	ZINC000102783063	569823903	/nfs/dbraw/zinc/82/39/03/569823903.db2.gz	YCCGVXCMFMUAAV-PRPFLFIWSA-N	-1	0	478.505	3.019	40	5		JGBBRM
O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O)N1CCCCC1	ZINC000106770341	569855732	/nfs/dbraw/zinc/85/57/32/569855732.db2.gz	SVFYARHTWLWXLZ-QPEQYQDCSA-N	-1	0	470.301	3.112	40	5		JGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1	ZINC000408693436	570016204	/nfs/dbraw/zinc/01/62/04/570016204.db2.gz	ULBUYPHWQFETMW-UHFFFAOYSA-N	-1	0	463.512	3.429	40	5		JGBBRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000225748636	570019795	/nfs/dbraw/zinc/01/97/95/570019795.db2.gz	AFZJMFHNTWKMCQ-LZDSYCOUSA-N	-1	0	489.937	3.270	40	5		JGBBRM
CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@H]2c1ccc([O-])c([N+](=O)[O-])c1	ZINC000261363990	570168321	/nfs/dbraw/zinc/16/83/21/570168321.db2.gz	IYASRZLOAAQIAV-HNNXBMFYSA-O	-1	0	463.293	3.207	40	5		JGBBRM
O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000016384357	526343671	/nfs/dbraw/zinc/34/36/71/526343671.db2.gz	FZICOHPHICDFEM-UHFFFAOYSA-N	-1	0	469.229	3.091	40	5		JGBBRM
O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000016449307	526347976	/nfs/dbraw/zinc/34/79/76/526347976.db2.gz	NXHDYZDQHDOXTM-UHFFFAOYSA-N	-1	0	471.232	3.024	40	5		JGBBRM
Cc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1	ZINC000009187868	554960470	/nfs/dbraw/zinc/96/04/70/554960470.db2.gz	LCICRFYDKGVTOL-PKHCBNPCSA-N	-1	0	478.505	3.019	40	5		JGBBRM
COC(=O)c1ccc(Oc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2OC)c([N+](=O)[O-])c1	ZINC000033382214	569625404	/nfs/dbraw/zinc/62/54/04/569625404.db2.gz	GZYMQQNCSPQZAY-ZZXKWVIFSA-N	-1	0	484.377	3.050	40	5		JGBBRM
COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1[N+](=O)[O-]	ZINC000085342888	569709798	/nfs/dbraw/zinc/70/97/98/569709798.db2.gz	MDKJOAFUYADUEE-UHFFFAOYSA-N	-1	0	454.258	3.191	40	5		JGBBRM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1OCc1ccccn1	ZINC000098035366	569749824	/nfs/dbraw/zinc/74/98/24/569749824.db2.gz	XFQULFDAJMYJFS-WAYWQWQTSA-N	-1	0	475.255	3.299	40	5		JGBBRM
Cc1cccc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)c1C	ZINC000102783057	569823830	/nfs/dbraw/zinc/82/38/30/569823830.db2.gz	YCCGVXCMFMUAAV-NXUKGLDXSA-N	-1	0	478.505	3.019	40	5		JGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1	ZINC000225529285	570002889	/nfs/dbraw/zinc/00/28/89/570002889.db2.gz	JFYBSCIBSDTQKT-UHFFFAOYSA-N	-1	0	469.888	3.161	40	5		JGBBRM
COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1	ZINC000408703489	570023353	/nfs/dbraw/zinc/02/33/53/570023353.db2.gz	SKLBSTUWOPEKJP-UHFFFAOYSA-N	-1	0	463.512	3.285	40	5		JGBBRM
Cc1cccc(CN2C(=O)N/C(=C/c3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)c1	ZINC000409230937	570177749	/nfs/dbraw/zinc/17/77/49/570177749.db2.gz	HBMPQELFKVNSLA-VIZOYTHASA-N	-1	0	479.230	3.306	40	5		JGBBRM
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])C1=O	ZINC000409241180	570182007	/nfs/dbraw/zinc/18/20/07/570182007.db2.gz	RWARDDVTXGAVFD-LZYBPNLTSA-N	-1	0	489.282	3.157	40	5		JGBBRM
O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000408544209	570192426	/nfs/dbraw/zinc/19/24/26/570192426.db2.gz	AEHFVBNOTNZYOC-UHFFFAOYSA-N	-1	0	466.273	3.284	40	5		JGBBRM
CCCOc1c(I)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC	ZINC000409320937	570201270	/nfs/dbraw/zinc/20/12/70/570201270.db2.gz	FYYNQRNHVCTFOC-SNAWJCMRSA-N	-1	0	473.223	3.368	40	5		JGBBRM
Cc1cc(C)cc(N2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@@H]43)C2=O)c1	ZINC000009488172	524410996	/nfs/dbraw/zinc/41/09/96/524410996.db2.gz	SQORGOSFASGLRC-PKHCBNPCSA-N	-1	0	478.505	3.019	40	5		JGBBRM
O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000030849692	556376762	/nfs/dbraw/zinc/37/67/62/556376762.db2.gz	ARYHLAOJPMIPLB-UHFFFAOYSA-N	-1	0	459.509	3.058	40	5		JGBBRM
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000035898201	569723399	/nfs/dbraw/zinc/72/33/99/569723399.db2.gz	AFZJMFHNTWKMCQ-AWBCAMRRSA-N	-1	0	489.937	3.270	40	5		JGBBRM
O=C(Oc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1)c1cccc(Br)c1	ZINC000108921785	569859842	/nfs/dbraw/zinc/85/98/42/569859842.db2.gz	ZUQYWSVBCCXTCM-RMKNXTFCSA-N	-1	0	458.224	3.124	40	5		JGBBRM
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)s2)c1	ZINC000224744153	569955745	/nfs/dbraw/zinc/95/57/45/569955745.db2.gz	QFFURNGWRFWRBX-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)s1	ZINC000225705310	570016094	/nfs/dbraw/zinc/01/60/94/570016094.db2.gz	YIBLPGBDCULSLY-UHFFFAOYSA-N	-1	0	453.889	3.461	40	5		JGBBRM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409099640	570127837	/nfs/dbraw/zinc/12/78/37/570127837.db2.gz	ROSZSTXRAUIMRT-LICLKQGHSA-N	-1	0	473.463	3.383	40	5		JGBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409132330	570140774	/nfs/dbraw/zinc/14/07/74/570140774.db2.gz	NYTKDOWUYKSVPZ-FRKPEAEDSA-N	-1	0	475.391	3.425	40	5		JGBBRM
CCn1c(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000409144745	570146287	/nfs/dbraw/zinc/14/62/87/570146287.db2.gz	OVOVWRVETREWRJ-ZDUSSCGKSA-N	-1	0	470.511	3.134	40	5		JGBBRM
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409166744	570153533	/nfs/dbraw/zinc/15/35/33/570153533.db2.gz	GKFXXDNBBPEMFY-YVLHZVERSA-N	-1	0	473.463	3.383	40	5		JGBBRM