smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@H](CO)O[N-]C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000585087820	884565464	/nfs/dbraw/zinc/56/54/64/884565464.db2.gz	URNFELVRSCXDBK-VIFPVBQESA-N	-1	0	272.261	-0.144	50	5		CBBARM
CC(C)[C@@H](CO)O[N-]C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000585087819	884565554	/nfs/dbraw/zinc/56/55/54/884565554.db2.gz	URNFELVRSCXDBK-SECBINFHSA-N	-1	0	272.261	-0.144	50	5		CBBARM
Nc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000003887516	351315604	/nfs/dbraw/zinc/31/56/04/351315604.db2.gz	LASYLEFFLDNCRV-UHFFFAOYSA-N	-1	0	275.242	-0.460	50	5		CBBARM
C[C@@H](O)[C@@H](C(=O)[O-])n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492260	296197316	/nfs/dbraw/zinc/19/73/16/296197316.db2.gz	PENPTVMAQYLJEC-FBCQKBJTSA-N	-1	0	287.184	-0.329	50	5		CBBARM
O=C1NC(=O)[C@@H](Cc2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)N1	ZINC000012428292	170488001	/nfs/dbraw/zinc/48/80/01/170488001.db2.gz	PQCCXKGOKOICAM-RXMQYKEDSA-N	-1	0	296.195	-0.041	50	5		CBBARM
Cn1c2c([n-]c([N+](=O)[O-])c2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000012427884	351333960	/nfs/dbraw/zinc/33/39/60/351333960.db2.gz	SWKMIZVYJHRLFU-UHFFFAOYSA-N	-1	0	269.173	-0.618	50	5		CBBARM
C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCC(=O)[O-]	ZINC000096094857	185095896	/nfs/dbraw/zinc/09/58/96/185095896.db2.gz	HAEVNYBCYZZDFL-MRVPVSSYSA-O	-1	0	262.282	-0.056	50	5	in-vitro	CBBARM
O=C(C=C([O-])C(=O)Nc1nc([N+](=O)[O-])cs1)CO	ZINC000102957287	351786179	/nfs/dbraw/zinc/78/61/79/351786179.db2.gz	QUFCILCFDKWQFA-UHFFFAOYSA-N	-1	0	273.226	-0.490	50	5		CBBARM
C[C@H](O)[C@H](C(=O)[O-])n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492262	352387448	/nfs/dbraw/zinc/38/74/48/352387448.db2.gz	PENPTVMAQYLJEC-MHTLYPKNSA-N	-1	0	287.184	-0.329	50	5		CBBARM
Cc1nc2[n-]c(CO[N+](=O)[O-])nn2c(=O)c1[N+](=O)[O-]	ZINC000017242533	372755390	/nfs/dbraw/zinc/75/53/90/372755390.db2.gz	IBJXDIGWGVVJDQ-UHFFFAOYSA-N	-1	0	270.161	-0.245	50	5		CBBARM
Cc1cc([N+](=O)[O-])nn1CS(=O)(=O)CC(=O)[O-]	ZINC000012394280	351334019	/nfs/dbraw/zinc/33/40/19/351334019.db2.gz	DJRNXHKSBGDQPE-UHFFFAOYSA-N	-1	0	263.231	-0.443	50	5		CBBARM
NS(=O)(=O)c1ccc(NCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000003888857	351315554	/nfs/dbraw/zinc/31/55/54/351315554.db2.gz	CHTSHLFKNXZXLG-UHFFFAOYSA-N	-1	0	275.242	-0.261	50	5		CBBARM
Cc1cc(C)n(CCn2cc([N+](=O)[O-])c(=O)[n-]c2=O)n1	ZINC000096416338	419474911	/nfs/dbraw/zinc/47/49/11/419474911.db2.gz	XGFOOZZNJVEBDW-UHFFFAOYSA-N	-1	0	279.256	-0.042	50	5		CBBARM
Cn1c([O-])c2c(=O)c([N+](=O)[O-])c(Cl)nc-2n(C)c1=O	ZINC000108805786	186230900	/nfs/dbraw/zinc/23/09/00/186230900.db2.gz	OPQNQYAFOJIRGE-UHFFFAOYSA-N	-1	0	286.631	-0.101	50	5		CBBARM
O=C([O-])[C@@H](O)[C@H](O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004269490	351317631	/nfs/dbraw/zinc/31/76/31/351317631.db2.gz	UEJFXRDWAWAUFQ-YUMQZZPRSA-N	-1	0	270.197	-0.660	50	5		CBBARM
C[C@H](O)[C@@H](C(=O)[O-])n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492261	190039467	/nfs/dbraw/zinc/03/94/67/190039467.db2.gz	PENPTVMAQYLJEC-FFWSUHOLSA-N	-1	0	287.184	-0.329	50	5		CBBARM
O=C([O-])c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1	ZINC000003097414	304283880	/nfs/dbraw/zinc/28/38/80/304283880.db2.gz	NBGMDPKWWSRFIK-UHFFFAOYSA-N	-1	0	275.184	-0.084	50	5		CBBARM
O=C1NC(=O)[C@H](Cc2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)N1	ZINC000012428293	351334126	/nfs/dbraw/zinc/33/41/26/351334126.db2.gz	PQCCXKGOKOICAM-YFKPBYRVSA-N	-1	0	296.195	-0.041	50	5		CBBARM
O=C([O-])[C@H](O)[C@H](O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000006225655	351323594	/nfs/dbraw/zinc/32/35/94/351323594.db2.gz	UEJFXRDWAWAUFQ-JGVFFNPUSA-N	-1	0	270.197	-0.660	50	5		CBBARM
CCOC(=O)c1cnn2c1NNC([N+](=O)[O-])=C2[O-]	ZINC000005905104	351323917	/nfs/dbraw/zinc/32/39/17/351323917.db2.gz	ZMGGRVPMEZMHIF-ZETCQYMHSA-N	-1	0	255.190	-0.434	50	5		CBBARM
CNC(=S)N[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000007060047	170265205	/nfs/dbraw/zinc/26/52/05/170265205.db2.gz	GZINGIKCHXZMHG-UHFFFAOYSA-N	-1	0	290.326	-0.118	50	5		CBBARM
CCOC(=O)CN(C)c1nc(N(C)C)[n-]c(=O)c1[N+](=O)[O-]	ZINC000006564636	351325647	/nfs/dbraw/zinc/32/56/47/351325647.db2.gz	OPEGWKCREYSGMB-UHFFFAOYSA-N	-1	0	299.287	-0.257	50	5		CBBARM
CNc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000003887496	351315530	/nfs/dbraw/zinc/31/55/30/351315530.db2.gz	FJXVVESVYUZPKO-UHFFFAOYSA-N	-1	0	289.269	-0.001	50	5		CBBARM
O=C([O-])CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	ZINC000002025053	304068135	/nfs/dbraw/zinc/06/81/35/304068135.db2.gz	VIEUWZGHQLHPEB-ZJUUUORDSA-N	-1	0	271.229	-0.232	50	5		CBBARM
O=C([O-])[C@@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000005409226	304096858	/nfs/dbraw/zinc/09/68/58/304096858.db2.gz	NEGBSIRTXXENFS-YUMQZZPRSA-N	-1	0	267.197	-0.050	50	5		CBBARM
[NH3+][C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000323568053	656148616	/nfs/dbraw/zinc/14/86/16/656148616.db2.gz	JUPMOHSFFAQJBJ-QMMMGPOBSA-N	-1	0	289.269	-0.715	50	5		CBBARM
O=c1[n-]c(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)n[nH]1	ZINC000097114229	351775707	/nfs/dbraw/zinc/77/57/07/351775707.db2.gz	ZNLSCGYRYSCNER-UHFFFAOYSA-N	-1	0	277.196	-0.038	50	5		CBBARM
COC(=O)c1nn2c([n-]1)nc(C)c([N+](=O)[O-])c2=O	ZINC000100847329	292036233	/nfs/dbraw/zinc/03/62/33/292036233.db2.gz	VXOOPAFDKUPVLR-UHFFFAOYSA-N	-1	0	253.174	-0.579	50	5		CBBARM
O=C(Cc1cccc([N+](=O)[O-])c1)NCCc1n[nH]c(=O)[n-]1	ZINC000075093028	351665725	/nfs/dbraw/zinc/66/57/25/351665725.db2.gz	YNQGRIGWIPVLHU-UHFFFAOYSA-N	-1	0	291.267	-0.092	50	5		CBBARM
O=C([O-])[C@H](CO)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261491909	304171104	/nfs/dbraw/zinc/17/11/04/304171104.db2.gz	FZUVIUDZOCXYMA-LURJTMIESA-N	-1	0	273.157	-0.717	50	5		CBBARM
O=[N+]([O-])c1cc(S(=O)(=O)CCO)cc([N+](=O)[O-])c1[O-]	ZINC000002272395	304800966	/nfs/dbraw/zinc/80/09/66/304800966.db2.gz	MSTQJQSETMSDEU-UHFFFAOYSA-N	-1	0	292.225	-0.025	50	5		CBBARM
[NH3+][C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000323568051	656149144	/nfs/dbraw/zinc/14/91/44/656149144.db2.gz	JUPMOHSFFAQJBJ-MRVPVSSYSA-N	-1	0	289.269	-0.715	50	5		CBBARM
O=C([O-])CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000000983307	351301072	/nfs/dbraw/zinc/30/10/72/351301072.db2.gz	DJTWAEHEZATPEM-UHFFFAOYSA-N	-1	0	260.227	-0.042	50	5		CBBARM
COC(=O)c1nn2c([n-]1)nc(C)c([N+](=O)[O-])c2=O	ZINC000002339996	292036274	/nfs/dbraw/zinc/03/62/74/292036274.db2.gz	VAEBOORLDQHDIO-UHFFFAOYSA-N	-1	0	253.174	-0.167	50	5		CBBARM
Nc1nc(NCC(=O)[O-])nc(N2CCOCC2)c1[N+](=O)[O-]	ZINC000009161441	303503578	/nfs/dbraw/zinc/50/35/78/303503578.db2.gz	FMQUXZGXJMWIQS-UHFFFAOYSA-N	-1	0	298.259	-0.700	50	5		CBBARM
CNS(=O)(=O)c1ccc(NCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000003888850	351315653	/nfs/dbraw/zinc/31/56/53/351315653.db2.gz	MJDHHWKMNZWWID-UHFFFAOYSA-N	-1	0	289.269	-0.001	50	5		CBBARM
O=C([O-])[C@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000005409225	304173802	/nfs/dbraw/zinc/17/38/02/304173802.db2.gz	NEGBSIRTXXENFS-HTQZYQBOSA-N	-1	0	267.197	-0.050	50	5		CBBARM
Cc1nn(CS(=O)(=O)CC(=O)[O-])c(C)c1[N+](=O)[O-]	ZINC000002554727	169807737	/nfs/dbraw/zinc/80/77/37/169807737.db2.gz	KBIIJQXUUQRLCA-UHFFFAOYSA-N	-1	0	277.258	-0.135	50	5		CBBARM
O=C([O-])[C@@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000005409224	170095409	/nfs/dbraw/zinc/09/54/09/170095409.db2.gz	NEGBSIRTXXENFS-SFYZADRCSA-N	-1	0	267.197	-0.050	50	5		CBBARM
O=C([O-])CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002169568	351307693	/nfs/dbraw/zinc/30/76/93/351307693.db2.gz	WQJHGFSTRONKLC-UHFFFAOYSA-N	-1	0	281.224	-0.475	50	5		CBBARM
CN1CCN(N=c2ncc([N+](=O)[O-])c(N)[n-]2)CC1	ZINC000070644117	372766088	/nfs/dbraw/zinc/76/60/88/372766088.db2.gz	OULKCWSFLLVJSQ-UHFFFAOYSA-N	-1	0	253.266	-0.459	50	5		CBBARM
O=C([O-])CCNC(=O)CNC(=O)c1ccccc1[N+](=O)[O-]	ZINC000242701908	131080560	/nfs/dbraw/zinc/08/05/60/131080560.db2.gz	WRAQIYXSELWQEV-UHFFFAOYSA-N	-1	0	295.251	-0.085	50	5		CBBARM
O=C([O-])[C@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000005409227	170095493	/nfs/dbraw/zinc/09/54/93/170095493.db2.gz	NEGBSIRTXXENFS-JGVFFNPUSA-N	-1	0	267.197	-0.050	50	5		CBBARM
O=C([O-])[C@@H](O)[C@@H](O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000006225653	326817855	/nfs/dbraw/zinc/81/78/55/326817855.db2.gz	UEJFXRDWAWAUFQ-SFYZADRCSA-N	-1	0	270.197	-0.660	50	5		CBBARM
O=C([O-])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002944731	351311589	/nfs/dbraw/zinc/31/15/89/351311589.db2.gz	UKNQJRNNXSNVTM-UHFFFAOYSA-N	-1	0	260.227	-0.042	50	5		CBBARM
O=C([O-])[C@H](O)[C@@H](O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004269488	351318061	/nfs/dbraw/zinc/31/80/61/351318061.db2.gz	UEJFXRDWAWAUFQ-HTQZYQBOSA-N	-1	0	270.197	-0.660	50	5		CBBARM
CCOC(=O)c1cnn2c1NNC([N+](=O)[O-])=C2[O-]	ZINC000005905109	351324455	/nfs/dbraw/zinc/32/44/55/351324455.db2.gz	ZMGGRVPMEZMHIF-SSDOTTSWSA-N	-1	0	255.190	-0.434	50	5		CBBARM
O=c1nc2nc3[nH]c4ccccc4n3nc-2c(=O)[n-]1	ZINC000002255772	304813691	/nfs/dbraw/zinc/81/36/91/304813691.db2.gz	QSEKHEREGZYEBM-UHFFFAOYSA-N	-1	0	254.209	-0.193	50	5		CBBARM
O=C(Cc1cccc([N+](=O)[O-])c1)NCc1n[nH]c(=O)[n-]1	ZINC000078998500	351689375	/nfs/dbraw/zinc/68/93/75/351689375.db2.gz	SBMFHMVJYAXQJF-UHFFFAOYSA-N	-1	0	277.240	-0.135	50	5		CBBARM
O=C([O-])[C@@H](CO)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261491910	304094062	/nfs/dbraw/zinc/09/40/62/304094062.db2.gz	FZUVIUDZOCXYMA-ZCFIWIBFSA-N	-1	0	273.157	-0.717	50	5		CBBARM
C[C@@H](O)[C@H](C(=O)[O-])n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1	ZINC000261492259	296201982	/nfs/dbraw/zinc/20/19/82/296201982.db2.gz	PENPTVMAQYLJEC-CLZZGJSISA-N	-1	0	287.184	-0.329	50	5		CBBARM