smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc(C(=O)[O-])c(=O)c2cc3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)cc3nc21	ZINC000001493523	562920434	/nfs/dbraw/zinc/92/04/34/562920434.db2.gz	YYHFVZLNDMSUBV-UHFFFAOYSA-N	-1	0	450.445	3.390	1	5		JGBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000013863145	563003281	/nfs/dbraw/zinc/00/32/81/563003281.db2.gz	PZWNLWJZVFBFLW-HNNXBMFYSA-N	-1	0	457.508	3.478	1	5		JGBFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1	ZINC000014956830	563007570	/nfs/dbraw/zinc/00/75/70/563007570.db2.gz	PUUQNMDXLJJKHW-INIZCTEOSA-N	-1	0	489.444	3.438	1	5		JGBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027554736	563046285	/nfs/dbraw/zinc/04/62/85/563046285.db2.gz	AQONBFMXHUIOEN-OAHLLOKOSA-N	-1	0	457.508	3.478	1	5		JGBFRM
C[C@@H]1COc2c(N3CCN(C)[C@@H](c4ccccc4)C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127249	563095496	/nfs/dbraw/zinc/09/54/96/563095496.db2.gz	IGAVOCQXAVBMFG-CZUORRHYSA-N	-1	0	482.468	3.194	1	5		JGBFRM
COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CCC[C@@H]23)c(C)cc1OCC(=O)[O-]	ZINC000035003014	563118247	/nfs/dbraw/zinc/11/82/47/563118247.db2.gz	OTELQQRWTMTRLI-AEFFLSMTSA-N	-1	0	453.451	3.404	1	5		JGBFRM
O=C([O-])C(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	ZINC000013797823	562993489	/nfs/dbraw/zinc/99/34/89/562993489.db2.gz	ZKKQCCSHBYRQHR-OAQYLSRUSA-N	-1	0	484.461	3.170	1	5		JGBFRM
C[C@H]1COc2c(N3CCN(C)[C@H](c4ccccc4)C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000040791296	563148630	/nfs/dbraw/zinc/14/86/30/563148630.db2.gz	IGAVOCQXAVBMFG-BBRMVZONSA-N	-1	0	482.468	3.194	1	5		JGBFRM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)no1	ZINC000001620847	562921678	/nfs/dbraw/zinc/92/16/78/562921678.db2.gz	PNMUUBGBJAWRAS-UHFFFAOYSA-N	-1	0	475.486	3.197	1	5		JGBFRM
COc1ccc(S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000013521203	562970902	/nfs/dbraw/zinc/97/09/02/562970902.db2.gz	YBMUSYVJMONKKJ-BJPJBYANSA-N	-1	0	452.529	3.498	1	5		JGBFRM
Cc1cccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)[O-])c(=O)[nH]c4cc3[N+](=O)[O-])cn2)c1	ZINC000013553646	562973405	/nfs/dbraw/zinc/97/34/05/562973405.db2.gz	QQGJPYIUYXVSBM-UHFFFAOYSA-N	-1	0	464.394	3.185	1	5		JGBFRM
COc1cc2c(cc1OC)CN(c1c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn4c3c1OC[C@@H]4C)CC2	ZINC000029126976	563095367	/nfs/dbraw/zinc/09/53/67/563095367.db2.gz	BPKYEVLZIXJMJV-NSHDSACASA-N	-1	0	499.451	3.280	1	5		JGBFRM
Cc1ccccc1NC(=O)OCc1cn(-c2cc3nc(C(=O)[O-])c(=O)[nH]c3cc2[N+](=O)[O-])cn1	ZINC000013553645	562973441	/nfs/dbraw/zinc/97/34/41/562973441.db2.gz	QCNZUUAQEMEHPZ-UHFFFAOYSA-N	-1	0	464.394	3.185	1	5		JGBFRM
O=C([O-])[C@]1(O)C[C@@H]2O[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000029336100	563100707	/nfs/dbraw/zinc/10/07/07/563100707.db2.gz	YOBMSPBCYIKVNB-NRSLUSSRSA-N	-1	0	453.410	3.033	1	5		JGBFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(C(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1	ZINC000034804667	563116439	/nfs/dbraw/zinc/11/64/39/563116439.db2.gz	VFFCJVABPWUSHD-UHFFFAOYSA-N	-1	0	489.444	3.123	1	5		JGBFRM
CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000040866481	563151128	/nfs/dbraw/zinc/15/11/28/563151128.db2.gz	NOEILPNYMNHHED-CQSZACIVSA-N	-1	0	456.499	3.028	1	5		JGBFRM
CCCc1cc(C(C)=O)ccc1OC[C@H](O)COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000059966663	563209406	/nfs/dbraw/zinc/20/94/06/563209406.db2.gz	KBSHAWJFLFEBKL-MRXNPFEDSA-N	-1	0	457.435	3.381	1	5		JGBFRM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)Cc2ccc([N+](=O)[O-])cc2)c1)C(=O)[O-]	ZINC000003919282	562929847	/nfs/dbraw/zinc/92/98/47/562929847.db2.gz	SMFRBSRYCWADEI-QFIPXVFZSA-N	-1	0	497.577	3.456	1	5		JGBFRM
O=c1oc2cc(OCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029238116	563099231	/nfs/dbraw/zinc/09/92/31/563099231.db2.gz	IUNOGVIXKGNTSQ-UHFFFAOYSA-N	-1	0	459.886	3.257	1	5		JGBFRM
COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]3CCC[C@@H]23)c(C)cc1OCC(=O)[O-]	ZINC000035003017	563118252	/nfs/dbraw/zinc/11/82/52/563118252.db2.gz	OTELQQRWTMTRLI-SJLPKXTDSA-N	-1	0	453.451	3.404	1	5		JGBFRM
CCN(CC)C(=O)[C@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000040866483	563151204	/nfs/dbraw/zinc/15/12/04/563151204.db2.gz	NOEILPNYMNHHED-AWEZNQCLSA-N	-1	0	456.499	3.028	1	5		JGBFRM
Cc1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)[O-])c(=O)[nH]c4cc3[N+](=O)[O-])cn2)cc1	ZINC000013553647	562973457	/nfs/dbraw/zinc/97/34/57/562973457.db2.gz	CSELDXMRSCCNMT-UHFFFAOYSA-N	-1	0	464.394	3.185	1	5		JGBFRM
O=C([O-])C(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	ZINC000027521334	563045047	/nfs/dbraw/zinc/04/50/47/563045047.db2.gz	YNCNUFDRUOIACX-NRFANRHFSA-N	-1	0	484.461	3.170	1	5		JGBFRM
O=C([O-])C(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	ZINC000027521448	563045048	/nfs/dbraw/zinc/04/50/48/563045048.db2.gz	ZKKQCCSHBYRQHR-NRFANRHFSA-N	-1	0	484.461	3.170	1	5		JGBFRM
C[C@@H]1COc2c(N3CCN(C)[C@H](c4ccccc4)C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000040791295	563148627	/nfs/dbraw/zinc/14/86/27/563148627.db2.gz	IGAVOCQXAVBMFG-CJNGLKHVSA-N	-1	0	482.468	3.194	1	5		JGBFRM
CCN(CC)C(=O)c1cc(=O)c(C)c2oc3c(C)c([O-])c(N)c(C(=O)N(CC)CC)c3nc1-2	ZINC000028226678	563058105	/nfs/dbraw/zinc/05/81/05/563058105.db2.gz	LOQXKYAWUVNORV-UHFFFAOYSA-N	-1	0	454.527	3.161	1	5		JGBFRM
CCN(CC)C(=O)[C@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C1	ZINC000040876036	563152291	/nfs/dbraw/zinc/15/22/91/563152291.db2.gz	DHLDJNLQHZPGSZ-HNNXBMFYSA-N	-1	0	472.542	3.448	1	5		JGBFRM
O=C([O-])Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O	ZINC000013755549	562988548	/nfs/dbraw/zinc/98/85/48/562988548.db2.gz	WUBFLJPTAZVXAW-UHFFFAOYSA-N	-1	0	484.312	3.169	1	5		JGBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc21	ZINC000028767116	563078886	/nfs/dbraw/zinc/07/88/86/563078886.db2.gz	OXZPPLXRBFVIGA-UHFFFAOYSA-N	-1	0	454.458	3.089	1	5		JGBFRM
COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CCC[C@H]23)c(C)cc1OCC(=O)[O-]	ZINC000035003008	563118270	/nfs/dbraw/zinc/11/82/70/563118270.db2.gz	OTELQQRWTMTRLI-WMZOPIPTSA-N	-1	0	453.451	3.404	1	5		JGBFRM
C[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)[O-]	ZINC000040391412	563137829	/nfs/dbraw/zinc/13/78/29/563137829.db2.gz	YFQBWPXFSRKMBO-GFCCVEGCSA-N	-1	0	468.469	3.244	1	5		JGBFRM
C[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)[O-]	ZINC000040391409	563137853	/nfs/dbraw/zinc/13/78/53/563137853.db2.gz	YFQBWPXFSRKMBO-LBPRGKRZSA-N	-1	0	468.469	3.244	1	5		JGBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])cc2c1=O	ZINC000040401777	563139540	/nfs/dbraw/zinc/13/95/40/563139540.db2.gz	JKDVURLMKJBJII-UHFFFAOYSA-N	-1	0	469.425	3.080	1	5		JGBFRM
CCCc1cc(C(C)=O)ccc1OC[C@@H](O)COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1	ZINC000059966667	563209414	/nfs/dbraw/zinc/20/94/14/563209414.db2.gz	KBSHAWJFLFEBKL-INIZCTEOSA-N	-1	0	457.435	3.381	1	5		JGBFRM
O=C([O-])C(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1	ZINC000013797827	562993523	/nfs/dbraw/zinc/99/35/23/562993523.db2.gz	YNCNUFDRUOIACX-OAQYLSRUSA-N	-1	0	484.461	3.170	1	5		JGBFRM
Cn1cc(C(=O)[O-])c(=O)c2cc3cc(F)c(N4CCN(Cc5ccc(F)cc5)CC4)cc3nc21	ZINC000028017301	563055127	/nfs/dbraw/zinc/05/51/27/563055127.db2.gz	NYFYHXIUSGTTHI-UHFFFAOYSA-N	-1	0	464.472	3.385	1	5		JGBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000026382667	563026883	/nfs/dbraw/zinc/02/68/83/563026883.db2.gz	PZWNLWJZVFBFLW-OAHLLOKOSA-N	-1	0	457.508	3.478	1	5		JGBFRM
C[C@H]1COc2c(N3CCN(C)[C@@H](c4ccccc4)C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127250	563095525	/nfs/dbraw/zinc/09/55/25/563095525.db2.gz	IGAVOCQXAVBMFG-XJKSGUPXSA-N	-1	0	482.468	3.194	1	5		JGBFRM
COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]3CCC[C@H]23)c(C)cc1OCC(=O)[O-]	ZINC000035003011	563118260	/nfs/dbraw/zinc/11/82/60/563118260.db2.gz	OTELQQRWTMTRLI-FUHWJXTLSA-N	-1	0	453.451	3.404	1	5		JGBFRM
CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccc([N+](=O)[O-])c2)C(=O)[O-])cc1	ZINC000038400477	563134273	/nfs/dbraw/zinc/13/42/73/563134273.db2.gz	YFVWNOBDOYWXQX-IBGZPJMESA-N	-1	0	451.439	3.220	1	5		JGBFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1	ZINC000014956826	563007583	/nfs/dbraw/zinc/00/75/83/563007583.db2.gz	PUUQNMDXLJJKHW-MRXNPFEDSA-N	-1	0	489.444	3.438	1	5		JGBFRM
CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C[C@@H]1c1ccccc1	ZINC000028867527	563083873	/nfs/dbraw/zinc/08/38/73/563083873.db2.gz	DQVRVXHDLWGNDQ-LJQANCHMSA-N	-1	0	465.510	3.251	1	5		JGBFRM
COc1cc2c(cc1OC)CN(c1c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn4c3c1OC[C@H]4C)CC2	ZINC000029126977	563095468	/nfs/dbraw/zinc/09/54/68/563095468.db2.gz	BPKYEVLZIXJMJV-LLVKDONJSA-N	-1	0	499.451	3.280	1	5		JGBFRM
CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C1	ZINC000040876033	563152330	/nfs/dbraw/zinc/15/23/30/563152330.db2.gz	DHLDJNLQHZPGSZ-OAHLLOKOSA-N	-1	0	472.542	3.448	1	5		JGBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000013840051	563001693	/nfs/dbraw/zinc/00/16/93/563001693.db2.gz	AQONBFMXHUIOEN-HNNXBMFYSA-N	-1	0	457.508	3.478	1	5		JGBFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028868102	563083905	/nfs/dbraw/zinc/08/39/05/563083905.db2.gz	DBGRNLZLZLOKAM-UHFFFAOYSA-N	-1	0	484.896	3.479	1	5		JGBFRM
COc1ccc(S(=O)(=O)N2CCc3cccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1	ZINC000040575789	563146418	/nfs/dbraw/zinc/14/64/18/563146418.db2.gz	OGXXYIBUCJNPFK-UHFFFAOYSA-N	-1	0	489.531	3.156	1	5		JGBFRM
CN1CCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C[C@H]1c1ccccc1	ZINC000040602123	563146860	/nfs/dbraw/zinc/14/68/60/563146860.db2.gz	DQVRVXHDLWGNDQ-IBGZPJMESA-N	-1	0	465.510	3.251	1	5		JGBFRM