smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)CN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O	ZINC000408547915	533501844	/nfs/dbraw/zinc/50/18/44/533501844.db2.gz	ASVVMPKOZAZBIL-VMPITWQZSA-N	-1	0	321.245	0.366	40	5		DCBBRM
O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCOCC1	ZINC000256049282	396033521	/nfs/dbraw/zinc/03/35/21/396033521.db2.gz	ZETPBAQVHJPUSJ-UHFFFAOYSA-N	-1	0	319.277	0.710	40	5		DCBBRM
O=C([O-])c1nn2cc(-c3n[nH]cc3[N+](=O)[O-])cnc2c1[N+](=O)[O-]	ZINC000013642380	304285080	/nfs/dbraw/zinc/28/50/80/304285080.db2.gz	NVPAFJYYDYKKPF-UHFFFAOYSA-N	-1	0	319.193	0.634	40	5		DCBBRM
O=C1[N-]C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1	ZINC000409041642	534784934	/nfs/dbraw/zinc/78/49/34/534784934.db2.gz	KGMKTWYSCXXENL-FLIBITNWSA-N	-1	0	318.289	0.612	40	5		DCBBRM
Cc1[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)c1CC(=O)[O-]	ZINC000020156511	182193512	/nfs/dbraw/zinc/19/35/12/182193512.db2.gz	KMUOJVKQPXFOEN-UHFFFAOYSA-N	-1	0	305.246	0.370	40	5		DCBBRM
[NH3+][C@H](CCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)[O-])c1)C(=O)[O-]	ZINC000004521527	181119748	/nfs/dbraw/zinc/11/97/48/181119748.db2.gz	AHFFWTMLFDZSOF-MRVPVSSYSA-N	-1	0	311.250	0.424	40	5		DCBBRM
O=C(CN1C(=O)CSC1=O)Nc1ccc([N+](=O)[O-])cc1[O-]	ZINC000008390780	395684575	/nfs/dbraw/zinc/68/45/75/395684575.db2.gz	OOWRSPYFTWMUBD-UHFFFAOYSA-N	-1	0	311.275	0.934	40	5		DCBBRM
O=C([O-])c1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCOCC1	ZINC000256046166	396033642	/nfs/dbraw/zinc/03/36/42/396033642.db2.gz	DFNXYAONZYEAHB-UHFFFAOYSA-N	-1	0	319.277	0.710	40	5		DCBBRM
O=C(CN1C(=O)CSC1=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000016905347	182064333	/nfs/dbraw/zinc/06/43/33/182064333.db2.gz	BVUZSTDMAAYAIJ-UHFFFAOYSA-N	-1	0	311.275	0.934	40	5		DCBBRM
Cc1nnc(SCC(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)n1N	ZINC000409158037	239275618	/nfs/dbraw/zinc/27/56/18/239275618.db2.gz	XAQVUOWQNIVHJR-UHFFFAOYSA-N	-1	0	324.322	0.645	40	5		DCBBRM
CCn1c2ccccc2n2c3nnc(S(=O)(=O)[O-])n3nc12	ZINC000226849667	395867276	/nfs/dbraw/zinc/86/72/76/395867276.db2.gz	BOJQUKQEZMCGJV-UHFFFAOYSA-N	-1	0	306.307	0.598	40	5		DCBBRM
Cc1cc2nc3c(=O)n(CC(=O)[O-])c(=O)nc-3n(C)c2cc1C	ZINC000000057386	415124229	/nfs/dbraw/zinc/12/42/29/415124229.db2.gz	GJSCQGXLPDWOMG-UHFFFAOYSA-N	-1	0	314.301	0.296	40	5	in-vitro	DCBBRM
COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1[N+](=O)[O-]	ZINC000408589043	533239941	/nfs/dbraw/zinc/23/99/41/533239941.db2.gz	DLKGYZOFASTJRJ-XBXARRHUSA-N	-1	0	321.245	0.581	40	5		DCBBRM
O=C([O-])c1cc([N+](=O)[O-])c(NCCOCCO)c([N+](=O)[O-])c1	ZINC000006444473	181341623	/nfs/dbraw/zinc/34/16/23/181341623.db2.gz	CMOGLIWRKAQBCZ-UHFFFAOYSA-N	-1	0	315.238	0.622	40	5		DCBBRM
COC(=O)CN1C(=O)N/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000109123428	395796072	/nfs/dbraw/zinc/79/60/72/395796072.db2.gz	ZNMAZCQOZLQEDI-XBXARRHUSA-N	-1	0	321.245	0.366	40	5		DCBBRM
NC(=O)c1ccc(Sc2nc([O-])cc(=O)[nH]2)c([N+](=O)[O-])c1	ZINC000016384437	415154279	/nfs/dbraw/zinc/15/42/79/415154279.db2.gz	PWTOOGBEOSMZPY-UHFFFAOYSA-N	-1	0	308.275	0.634	40	5		DCBBRM
O=C([O-])CCCNS(=O)(=O)Oc1ccccc1[N+](=O)[O-]	ZINC000020458634	182220198	/nfs/dbraw/zinc/22/01/98/182220198.db2.gz	FWQFBYXPCKHQJB-UHFFFAOYSA-N	-1	0	304.280	0.673	40	5		DCBBRM
O=C([O-])CCCNS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000019999050	415155264	/nfs/dbraw/zinc/15/52/64/415155264.db2.gz	UULRERSOYMARGV-UHFFFAOYSA-N	-1	0	306.271	0.877	40	5		DCBBRM
O=[N+]([O-])c1ccc(-n2ncc(-c3nnn[n-]3)n2)c([N+](=O)[O-])c1	ZINC000016385893	415155047	/nfs/dbraw/zinc/15/50/47/415155047.db2.gz	ZNDXTGURLNGMCD-UHFFFAOYSA-N	-1	0	303.198	0.264	40	5		DCBBRM
COc1ccc([N+](=O)[O-])cc1/C=C1/NC(=O)N(CC(=O)[O-])C1=O	ZINC000408590164	239272326	/nfs/dbraw/zinc/27/23/26/239272326.db2.gz	GJVUXRCCOAQJBL-WEVVVXLNSA-N	-1	0	321.245	0.581	40	5		DCBBRM
Nc1nc2c([n-]1)c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-]	ZINC000100100154	395762483	/nfs/dbraw/zinc/76/24/83/395762483.db2.gz	HUIIKWKLKBWMGN-UHFFFAOYSA-N	-1	0	313.142	0.778	40	5		DCBBRM
CS(=O)(=O)[N-]c1cc(NS(C)(=O)=O)ccc1[N+](=O)[O-]	ZINC000016248546	295539740	/nfs/dbraw/zinc/53/97/40/295539740.db2.gz	DTGZAUDFEFFZTJ-UHFFFAOYSA-N	-1	0	309.325	0.338	40	5		DCBBRM
O=C([O-])c1nn2cc(-n3cc([N+](=O)[O-])cn3)cnc2c1[N+](=O)[O-]	ZINC000013642368	304284926	/nfs/dbraw/zinc/28/49/26/304284926.db2.gz	GXFBJXKWPFHRHS-UHFFFAOYSA-N	-1	0	319.193	0.430	40	5		DCBBRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]13)O2	ZINC000003882567	304210328	/nfs/dbraw/zinc/21/03/28/304210328.db2.gz	OABSTQQVOABLJC-OHTBPHCPSA-N	-1	0	316.269	0.966	40	5		DCBBRM
NC(=O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(=O)[O-])c1=O	ZINC000225963639	201763977	/nfs/dbraw/zinc/76/39/77/201763977.db2.gz	MCEGNAOOXPDBNN-UHFFFAOYSA-N	-1	0	318.245	0.002	40	5		DCBBRM
O=C([O-])CN1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Cl)C1	ZINC000004548216	304068052	/nfs/dbraw/zinc/06/80/52/304068052.db2.gz	NYIRDBZKDUVJMT-VHSXEESVSA-N	-1	0	305.674	0.334	40	5		DCBBRM
O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]13)O2	ZINC000100917810	415593051	/nfs/dbraw/zinc/59/30/51/415593051.db2.gz	OABSTQQVOABLJC-MCYUEQNJSA-N	-1	0	316.269	0.966	40	5		DCBBRM
Nc1[nH]c(-c2ccccc2)nc2nc3nc(=O)[n-]c(=O)c3nc12	ZINC000005593685	415133449	/nfs/dbraw/zinc/13/34/49/415133449.db2.gz	QKFAERULWOMWLQ-UHFFFAOYSA-N	-1	0	307.273	0.199	40	5		DCBBRM
Cc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1[N+](=O)[O-]	ZINC000408596350	239272591	/nfs/dbraw/zinc/27/25/91/239272591.db2.gz	SCWROTNIHNKZEO-RUDMXATFSA-N	-1	0	305.246	0.881	40	5		DCBBRM
CC(=O)N[C@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000033903159	395717813	/nfs/dbraw/zinc/71/78/13/395717813.db2.gz	SDTVKGSMFQVLAM-LLVKDONJSA-N	-1	0	309.278	0.903	40	5		DCBBRM
COc1ccc(O)c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1	ZINC000006170186	395682990	/nfs/dbraw/zinc/68/29/90/395682990.db2.gz	VRDZJFNNBWVDHT-DUXPYHPUSA-N	-1	0	305.246	0.856	40	5		DCBBRM
COC(=O)CN1C(=O)N/C(=C/c2cc([O-])ccc2[N+](=O)[O-])C1=O	ZINC000408549108	533502045	/nfs/dbraw/zinc/50/20/45/533502045.db2.gz	PFPRZWNPKKMZFL-WEVVVXLNSA-N	-1	0	321.245	0.366	40	5		DCBBRM
COc1cc([N+](=O)[O-])ccc1NCCN1C[C@H](C(=O)[O-])CC1=O	ZINC000045958667	395769084	/nfs/dbraw/zinc/76/90/84/395769084.db2.gz	PTDYZBOPXPMHGC-SECBINFHSA-N	-1	0	323.305	0.948	40	5		DCBBRM
CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O	ZINC000409193677	289850183	/nfs/dbraw/zinc/85/01/83/289850183.db2.gz	KQONIHZHXCAOMB-XVNBXDOJSA-N	-1	0	308.206	0.731	40	5		DCBBRM
O=[N+]([O-])c1nc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)n[n-]1	ZINC000059417378	184138553	/nfs/dbraw/zinc/13/85/53/184138553.db2.gz	VEQNOLFZEISNIE-UHFFFAOYSA-N	-1	0	313.251	0.595	40	5		DCBBRM
O=C([O-])[C@@H]1CCCN1S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000020562888	182232438	/nfs/dbraw/zinc/23/24/38/182232438.db2.gz	ISXCHLBXFCPQDX-VIFPVBQESA-N	-1	0	318.282	0.972	40	5		DCBBRM
COc1cc([N+](=O)[O-])ccc1NCCN1C[C@@H](C(=O)[O-])CC1=O	ZINC000045958670	395768975	/nfs/dbraw/zinc/76/89/75/395768975.db2.gz	PTDYZBOPXPMHGC-VIFPVBQESA-N	-1	0	323.305	0.948	40	5		DCBBRM
O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]13)O2	ZINC000003882566	304212026	/nfs/dbraw/zinc/21/20/26/304212026.db2.gz	OABSTQQVOABLJC-NWJSVONSSA-N	-1	0	316.269	0.966	40	5		DCBBRM
NC(=O)c1c[nH]nc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016429289	257211705	/nfs/dbraw/zinc/21/17/05/257211705.db2.gz	BKMPWCKKUJDLDS-UHFFFAOYSA-N	-1	0	311.279	0.218	40	5		DCBBRM
Cn1c([O-])c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000003189159	395682321	/nfs/dbraw/zinc/68/23/21/395682321.db2.gz	DOGLLXNWSZBKLF-UHFFFAOYSA-N	-1	0	322.233	0.273	40	5		DCBBRM
O=C([O-])[C@H]1CCCN1S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000020562891	304187987	/nfs/dbraw/zinc/18/79/87/304187987.db2.gz	ISXCHLBXFCPQDX-SECBINFHSA-N	-1	0	318.282	0.972	40	5		DCBBRM
O=C([O-])CCn1c(=O)c2ccc3[nH]c(=O)c4ccc(c1=O)c2c34	ZINC000005553801	304064674	/nfs/dbraw/zinc/06/46/74/304064674.db2.gz	GDINQFIQRFUFGO-UHFFFAOYSA-N	-1	0	310.265	0.707	40	5		DCBBRM
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004899692	181170272	/nfs/dbraw/zinc/17/02/72/181170272.db2.gz	SDTVKGSMFQVLAM-NSHDSACASA-N	-1	0	309.278	0.903	40	5		DCBBRM
O=C([O-])CCN([N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000003017118	395682063	/nfs/dbraw/zinc/68/20/63/395682063.db2.gz	AVXAXFFOUBAJRW-UHFFFAOYSA-N	-1	0	319.251	0.252	40	5		DCBBRM
O=C([O-])c1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCOCC1	ZINC000256047804	396033592	/nfs/dbraw/zinc/03/35/92/396033592.db2.gz	OUZUOHABUCIPOK-UHFFFAOYSA-N	-1	0	319.277	0.710	40	5		DCBBRM