smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(OC[C@H](O)CN(CCO)Cc2ccccc2)cc1	ZINC000002679907	440872198	/nfs/dbraw/zinc/87/21/98/440872198.db2.gz	XMJKPVQQJQLOPM-QGZVFWFLSA-N	0	3	346.383	1.829	40	5		EDBBHN
O=[N+]([O-])c1ccccc1OC[C@@H](O)CN(CCO)Cc1ccccc1	ZINC000002679909	440871486	/nfs/dbraw/zinc/87/14/86/440871486.db2.gz	GKSPVOSBKDEKNT-INIZCTEOSA-N	0	3	346.383	1.829	40	5		EDBBHN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCCC1	ZINC000013669569	441163639	/nfs/dbraw/zinc/16/36/39/441163639.db2.gz	AENBFOSELRTHNO-UHFFFAOYSA-N	0	3	327.406	1.667	40	5		EDBBHN
CN1CCN(CCCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1	ZINC000013670542	441163845	/nfs/dbraw/zinc/16/38/45/441163845.db2.gz	BBCFXKUTKASNSJ-VOTSOKGWSA-N	0	3	332.404	1.362	40	5		EDBBHN
C[NH+]1CCC(CC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000120966461	442158828	/nfs/dbraw/zinc/15/88/28/442158828.db2.gz	YAYAASYTXBRRGO-UHFFFAOYSA-N	0	3	327.406	1.605	40	5		EDBBHN
CN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000022913929	212333262	/nfs/dbraw/zinc/33/32/62/212333262.db2.gz	YFEYEQPNZYPDRT-UHFFFAOYSA-N	0	3	340.811	1.616	40	5		EDBBHN
CC1CCN(CCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000010540875	211178770	/nfs/dbraw/zinc/17/87/70/211178770.db2.gz	MRZMMYCEODNAEA-UHFFFAOYSA-N	0	3	341.433	1.995	40	5		EDBBHN
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(O)cc2)CC1	ZINC000225238403	486832418	/nfs/dbraw/zinc/83/24/18/486832418.db2.gz	GAFPBFSAZCPAES-UHFFFAOYSA-N	0	3	342.359	1.864	40	5		EDBBHN
CN1CCN(CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000013669154	441163871	/nfs/dbraw/zinc/16/38/71/441163871.db2.gz	LQBSOZLFWJTUQD-UHFFFAOYSA-N	0	3	340.811	1.616	40	5		EDBBHN
COc1cc(OC)c(OC)cc1C=Cc1nc(O)c([N+](=O)[O-])c(O)n1	ZINC000409351304	447683143	/nfs/dbraw/zinc/68/31/43/447683143.db2.gz	TXLYBZMPMNHNDJ-PLNGDYQASA-N	0	3	349.299	1.992	40	5		EDBBHN
O=[N+]([O-])c1cccc(CS(=O)(=O)NCCCN2CCCCC2)c1	ZINC000178621393	442448895	/nfs/dbraw/zinc/44/88/95/442448895.db2.gz	WJYHFUOHLIUROB-UHFFFAOYSA-N	0	3	341.433	1.890	40	5		EDBBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OC	ZINC000409342716	447683527	/nfs/dbraw/zinc/68/35/27/447683527.db2.gz	DWSYMJRLJIZDKN-PLNGDYQASA-N	0	3	349.299	1.992	40	5		EDBBHN
O=[N+]([O-])c1ccc(OC[C@@H](O)CN(CCO)Cc2ccccc2)cc1	ZINC000002679905	440872177	/nfs/dbraw/zinc/87/21/77/440872177.db2.gz	XMJKPVQQJQLOPM-KRWDZBQOSA-N	0	3	346.383	1.829	40	5		EDBBHN
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccccn2)CC1	ZINC000225237657	486832435	/nfs/dbraw/zinc/83/24/35/486832435.db2.gz	QTVQUVJVJOSRQH-UHFFFAOYSA-N	0	3	327.348	1.554	40	5		EDBBHN
Nc1ccc(NCCNCCO)c2c(=O)c3ccccc3sc12	ZINC000005386677	440953007	/nfs/dbraw/zinc/95/30/07/440953007.db2.gz	SVUJCOJYGLQQIM-UHFFFAOYSA-N	0	3	329.425	1.991	40	5		EDBBHN
Cc1cc(=O)n2c3c(c4c(cc31)c(CN(C)C)cc(=O)n4C)OC2	ZINC000001562535	440846566	/nfs/dbraw/zinc/84/65/66/440846566.db2.gz	KLUDZNBNJKYETH-UHFFFAOYSA-N	0	3	325.368	1.573	40	5		EDBBHN
O=[N+]([O-])c1ccccc1OC[C@H](O)CN(CCO)Cc1ccccc1	ZINC000002679911	440871520	/nfs/dbraw/zinc/87/15/20/440871520.db2.gz	GKSPVOSBKDEKNT-MRXNPFEDSA-N	0	3	346.383	1.829	40	5		EDBBHN
CN1CCN(CCCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000013676197	441163456	/nfs/dbraw/zinc/16/34/56/441163456.db2.gz	FLUGRPBWCWLSDW-UHFFFAOYSA-N	0	3	340.811	1.616	40	5		EDBBHN
Cc1nc(N2CCNCC2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]	ZINC000005336462	440949175	/nfs/dbraw/zinc/94/91/75/440949175.db2.gz	KCFLPIAKDMWGMF-UHFFFAOYSA-N	0	3	328.376	1.871	40	5		EDBBHN
O=c1cc([NH2+]Nc2ccccc2[N+](=O)[O-])[n-]c(=O)n1-c1ccccc1	ZINC000016493784	441226494	/nfs/dbraw/zinc/22/64/94/441226494.db2.gz	SRTKUCLDVFVKMS-UHFFFAOYSA-N	0	3	339.311	1.873	40	5		EDBBHN
O=c1cc(NNc2ccccc2[N+](=O)[O-])[nH]c(=O)n1-c1ccccc1	ZINC000016493784	441226500	/nfs/dbraw/zinc/22/65/00/441226500.db2.gz	SRTKUCLDVFVKMS-UHFFFAOYSA-N	0	3	339.311	1.873	40	5		EDBBHN
CC1CCN(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000013674697	441163761	/nfs/dbraw/zinc/16/37/61/441163761.db2.gz	MNYGXVHBKBGKOB-UHFFFAOYSA-N	0	3	341.433	1.995	40	5		EDBBHN