smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1SC[C@H](C(=O)[O-])NC1=O	ZINC000003322348	204091571	/nfs/dbraw/zinc/09/15/71/204091571.db2.gz	GRJRUBAQGHMNCR-KOLCDFICSA-N	-1	0	369.355	0.617	50	5		FCBARM
NC(=O)CC[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-]	ZINC000008883794	206247547	/nfs/dbraw/zinc/24/75/47/206247547.db2.gz	TVEKPBCJOOOGMV-QMMMGPOBSA-N	-1	0	365.751	0.245	50	5		FCBARM
COC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000004940243	204178078	/nfs/dbraw/zinc/17/80/78/204178078.db2.gz	CPYTXQKVQAIXMP-BDAKNGLRSA-N	-1	0	352.690	0.238	50	5		FCBARM
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002837200	206230838	/nfs/dbraw/zinc/23/08/38/206230838.db2.gz	MYICBQVDORNNAY-UHFFFAOYSA-N	-1	0	371.396	0.721	50	5		FCBARM
O=C([O-])CNC(=O)CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21	ZINC000006624453	204257254	/nfs/dbraw/zinc/25/72/54/204257254.db2.gz	GWQLTOQOANDXGE-UHFFFAOYSA-N	-1	0	367.361	0.472	50	5	biogenic	FCBARM
Cc1cc2nc3c(=O)n(C)c(=O)n(C)c3nc2cc1NC(=O)CCC(=O)[O-]	ZINC000004898412	206182477	/nfs/dbraw/zinc/18/24/77/206182477.db2.gz	PZPKLHYADQGNNZ-UHFFFAOYSA-N	-1	0	371.353	0.292	50	5		FCBARM
Cn1c2cn(CC(=O)[O-])c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O	ZINC000020443217	487611079	/nfs/dbraw/zinc/61/10/79/487611079.db2.gz	WWHUYXFCAKNBMH-UHFFFAOYSA-N	-1	0	358.310	0.699	50	5		FCBARM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@H](c2nc(=O)[n-][nH]2)C1	ZINC000253427328	488520528	/nfs/dbraw/zinc/52/05/28/488520528.db2.gz	FGGVQUZADQDLQY-JTQLQIEISA-N	-1	0	367.387	0.883	50	5		FCBARM
CC[C@]1(C)NC(=O)N(NS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000170616389	488814187	/nfs/dbraw/zinc/81/41/87/488814187.db2.gz	MODFIIBKEVFLJR-AWEZNQCLSA-N	-1	0	370.387	0.692	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1-2	ZINC000009330129	207266994	/nfs/dbraw/zinc/26/69/94/207266994.db2.gz	JNVZXBRAGGTWLW-GXSJLCMTSA-N	-1	0	361.270	0.369	50	5		FCBARM
CS(=O)(=O)CC[C@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000002254179	487470251	/nfs/dbraw/zinc/47/02/51/487470251.db2.gz	OHLPHVAGZZSLMY-SECBINFHSA-N	-1	0	356.312	0.079	50	5		FCBARM
CS(=O)(=O)CC[C@@H](C(=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000002254178	487470292	/nfs/dbraw/zinc/47/02/92/487470292.db2.gz	OHLPHVAGZZSLMY-VIFPVBQESA-N	-1	0	356.312	0.079	50	5		FCBARM
O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	ZINC000017149790	487596595	/nfs/dbraw/zinc/59/65/95/487596595.db2.gz	DEPTXZIAOIAQPE-MRVPVSSYSA-N	-1	0	359.316	0.988	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000101001299	209220171	/nfs/dbraw/zinc/22/01/71/209220171.db2.gz	CQOUUWHVVWVIEL-GXSJLCMTSA-N	-1	0	361.270	0.369	50	5		FCBARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000004898504	207060509	/nfs/dbraw/zinc/06/05/09/207060509.db2.gz	RKHGLKNDPDRRCI-UWVGGRQHSA-N	-1	0	366.717	0.629	50	5		FCBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1SC[C@@H](C(=O)[O-])NC1=O	ZINC000003322354	487470641	/nfs/dbraw/zinc/47/06/41/487470641.db2.gz	GRJRUBAQGHMNCR-GXSJLCMTSA-N	-1	0	369.355	0.617	50	5		FCBARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100831112	209219255	/nfs/dbraw/zinc/21/92/55/209219255.db2.gz	RKHGLKNDPDRRCI-VHSXEESVSA-N	-1	0	366.717	0.629	50	5		FCBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1SC[C@H](C(=O)[O-])NC1=O	ZINC000003322350	206969729	/nfs/dbraw/zinc/96/97/29/206969729.db2.gz	GRJRUBAQGHMNCR-MWLCHTKSSA-N	-1	0	369.355	0.617	50	5		FCBARM
CC1(C)O[C@H]2O[C@H](C(=O)[O-])[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1	ZINC000044124207	208312026	/nfs/dbraw/zinc/31/20/26/208312026.db2.gz	OWOZJHHYVKEASP-FBKDDSFISA-N	-1	0	352.299	0.654	50	5		FCBARM
O=C([O-])[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	ZINC000017149792	487596862	/nfs/dbraw/zinc/59/68/62/487596862.db2.gz	DEPTXZIAOIAQPE-QMMMGPOBSA-N	-1	0	359.316	0.988	50	5		FCBARM
COc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)[O-])NC2=O)c([N+](=O)[O-])c1	ZINC000015910127	207575135	/nfs/dbraw/zinc/57/51/35/207575135.db2.gz	BEJHFWGJGMABNV-KOLCDFICSA-N	-1	0	369.355	0.617	50	5		FCBARM
CCN(CC)C(=O)C1=C[C@@]2([N+](=O)[O-])CN(CC(=O)[O-])C[C@@]([N+](=O)[O-])(C1)C2	ZINC000002883528	487470444	/nfs/dbraw/zinc/47/04/44/487470444.db2.gz	GXIANDPBTIBRQS-LSDHHAIUSA-N	-1	0	370.362	0.006	50	5		FCBARM
COc1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)[O-])NC2=O)c([N+](=O)[O-])c1	ZINC000015910128	487584388	/nfs/dbraw/zinc/58/43/88/487584388.db2.gz	BEJHFWGJGMABNV-MWLCHTKSSA-N	-1	0	369.355	0.617	50	5		FCBARM
COc1cc(CN2CCN(CCOCCO)CC2)cc([N+](=O)[O-])c1[O-]	ZINC000019606588	487605758	/nfs/dbraw/zinc/60/57/58/487605758.db2.gz	QGPPQUHAJKXDDL-UHFFFAOYSA-N	-1	0	355.391	0.436	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000013711934	211052246	/nfs/dbraw/zinc/05/22/46/211052246.db2.gz	CQOUUWHVVWVIEL-ONGXEEELSA-N	-1	0	361.270	0.369	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000101001293	222259922	/nfs/dbraw/zinc/25/99/22/222259922.db2.gz	CQOUUWHVVWVIEL-MWLCHTKSSA-N	-1	0	361.270	0.369	50	5		FCBARM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCC(=O)[O-])CC1	ZINC000006053390	487492611	/nfs/dbraw/zinc/49/26/11/487492611.db2.gz	LHNANRYJBSKTNS-UHFFFAOYSA-N	-1	0	357.388	0.684	50	5		FCBARM
NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)s1	ZINC000035301049	487796323	/nfs/dbraw/zinc/79/63/23/487796323.db2.gz	XUFWIRGBJORRRF-UHFFFAOYSA-N	-1	0	357.369	0.939	50	5		FCBARM
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1	ZINC000036341704	487800582	/nfs/dbraw/zinc/80/05/82/487800582.db2.gz	MAZZOIKBKCKRDP-UHFFFAOYSA-N	-1	0	373.368	0.749	50	5		FCBARM
CN(CC(=O)[O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000008885122	210808462	/nfs/dbraw/zinc/80/84/62/210808462.db2.gz	YIKPLZSYLBGERV-UHFFFAOYSA-N	-1	0	359.360	0.137	50	5		FCBARM
CC(=O)N1N=C(Cc2n[nH]c(=O)[n-]c2=O)O[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000075346809	488396582	/nfs/dbraw/zinc/39/65/82/488396582.db2.gz	CUDYCQAXIUNQMQ-CYBMUJFWSA-N	-1	0	360.286	0.212	50	5		FCBARM
COC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100891751	222256876	/nfs/dbraw/zinc/25/68/76/222256876.db2.gz	CPYTXQKVQAIXMP-IUCAKERBSA-N	-1	0	352.690	0.238	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100998793	222259644	/nfs/dbraw/zinc/25/96/44/222259644.db2.gz	JNVZXBRAGGTWLW-KOLCDFICSA-N	-1	0	361.270	0.369	50	5		FCBARM
CC1(C)O[C@H]2O[C@@H](C(=O)[O-])[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2O1	ZINC000044124203	487910049	/nfs/dbraw/zinc/91/00/49/487910049.db2.gz	OWOZJHHYVKEASP-ZHSDAYTOSA-N	-1	0	352.299	0.654	50	5		FCBARM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1	ZINC000253427331	488520718	/nfs/dbraw/zinc/52/07/18/488520718.db2.gz	FGGVQUZADQDLQY-SNVBAGLBSA-N	-1	0	367.387	0.883	50	5		FCBARM
O=C([O-])/C=C\C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000033626294	667137187	/nfs/dbraw/zinc/13/71/87/667137187.db2.gz	AVPUHKCDENOLPD-PLNGDYQASA-N	-1	0	369.355	0.069	50	5		FCBARM
COc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)[O-])NC2=O)c([N+](=O)[O-])c1	ZINC000015910123	220172263	/nfs/dbraw/zinc/17/22/63/220172263.db2.gz	BEJHFWGJGMABNV-ONGXEEELSA-N	-1	0	369.355	0.617	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000101001296	222259941	/nfs/dbraw/zinc/25/99/41/222259941.db2.gz	CQOUUWHVVWVIEL-KOLCDFICSA-N	-1	0	361.270	0.369	50	5		FCBARM
NC(=O)CC[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-]	ZINC000013097439	220057388	/nfs/dbraw/zinc/05/73/88/220057388.db2.gz	TVEKPBCJOOOGMV-MRVPVSSYSA-N	-1	0	365.751	0.245	50	5		FCBARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100831114	222254656	/nfs/dbraw/zinc/25/46/56/222254656.db2.gz	RKHGLKNDPDRRCI-NXEZZACHSA-N	-1	0	366.717	0.629	50	5		FCBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766071	222284220	/nfs/dbraw/zinc/28/42/20/222284220.db2.gz	RBSYNXVTHBITKP-GFCCVEGCSA-N	-1	0	373.325	0.385	50	5		FCBARM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012470962	220000469	/nfs/dbraw/zinc/00/04/69/220000469.db2.gz	XJLAIVGXOJTTGS-UHFFFAOYSA-N	-1	0	360.735	0.734	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1-2	ZINC000009330130	487524868	/nfs/dbraw/zinc/52/48/68/487524868.db2.gz	JNVZXBRAGGTWLW-ONGXEEELSA-N	-1	0	361.270	0.369	50	5		FCBARM
CC(=O)N1N=C(Cc2n[nH]c(=O)[n-]c2=O)O[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000075346808	488396519	/nfs/dbraw/zinc/39/65/19/488396519.db2.gz	CUDYCQAXIUNQMQ-ZDUSSCGKSA-N	-1	0	360.286	0.212	50	5		FCBARM
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2[O-])C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766066	222284191	/nfs/dbraw/zinc/28/41/91/222284191.db2.gz	RBSYNXVTHBITKP-LBPRGKRZSA-N	-1	0	373.325	0.385	50	5		FCBARM
CC(C)C[C@H](NC(=O)CNC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000263248251	488607342	/nfs/dbraw/zinc/60/73/42/488607342.db2.gz	GRLAFCGAFOMDDR-ZDUSSCGKSA-N	-1	0	351.359	0.869	50	5		FCBARM
COc1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)[O-])NC2=O)c([N+](=O)[O-])c1	ZINC000015910125	220171825	/nfs/dbraw/zinc/17/18/25/220171825.db2.gz	BEJHFWGJGMABNV-GXSJLCMTSA-N	-1	0	369.355	0.617	50	5		FCBARM
O=C([O-])COCC(=O)Nc1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1	ZINC000003618343	263330673	/nfs/dbraw/zinc/33/06/73/263330673.db2.gz	XTICOGVEBSWWSP-SNVBAGLBSA-N	-1	0	360.344	0.080	50	5		FCBARM
O=C([O-])CN1C[C@@]2([N+](=O)[O-])CC=C(Br)[C@@]([N+](=O)[O-])(C1)C2	ZINC000004535829	487478694	/nfs/dbraw/zinc/47/86/94/487478694.db2.gz	LJZUOANBIHOMFH-ZJUUUORDSA-N	-1	0	350.125	0.490	50	5		FCBARM
Cn1nnc([N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n1	ZINC000127178679	488615093	/nfs/dbraw/zinc/61/50/93/488615093.db2.gz	AVTUTUXWCYNNEF-UHFFFAOYSA-N	-1	0	363.153	0.682	50	5		FCBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1SC[C@@H](C(=O)[O-])NC1=O	ZINC000003322352	487470668	/nfs/dbraw/zinc/47/06/68/487470668.db2.gz	GRJRUBAQGHMNCR-ONGXEEELSA-N	-1	0	369.355	0.617	50	5		FCBARM
COC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100891750	222256884	/nfs/dbraw/zinc/25/68/84/222256884.db2.gz	CPYTXQKVQAIXMP-DTWKUNHWSA-N	-1	0	352.690	0.238	50	5		FCBARM
CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1-2	ZINC000100998792	222259539	/nfs/dbraw/zinc/25/95/39/222259539.db2.gz	JNVZXBRAGGTWLW-MWLCHTKSSA-N	-1	0	361.270	0.369	50	5		FCBARM
O=C([O-])CN1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Br)C1	ZINC000002750149	487470324	/nfs/dbraw/zinc/47/03/24/487470324.db2.gz	LJZUOANBIHOMFH-VHSXEESVSA-N	-1	0	350.125	0.490	50	5		FCBARM
COC(=O)c1[n-][nH]c2c(O)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)c1-2	ZINC000004940234	487483608	/nfs/dbraw/zinc/48/36/08/487483608.db2.gz	CPYTXQKVQAIXMP-RKDXNWHRSA-N	-1	0	352.690	0.238	50	5		FCBARM
O=C([O-])COCC(=O)Nc1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1	ZINC000003618344	263330630	/nfs/dbraw/zinc/33/06/30/263330630.db2.gz	XTICOGVEBSWWSP-JTQLQIEISA-N	-1	0	360.344	0.080	50	5		FCBARM
O=C([O-])/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000003887744	487473364	/nfs/dbraw/zinc/47/33/64/487473364.db2.gz	AVPUHKCDENOLPD-SNAWJCMRSA-N	-1	0	369.355	0.069	50	5		FCBARM
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000036748154	487803002	/nfs/dbraw/zinc/80/30/02/487803002.db2.gz	SKPUVNXZIODTRI-UHFFFAOYSA-N	-1	0	373.368	0.749	50	5		FCBARM