smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O	ZINC000040422969	174258362	/nfs/dbraw/zinc/25/83/62/174258362.db2.gz	HJQGJCPFDSTGMV-ZDUSSCGKSA-N	1	0	274.276	2.249	1	10		CECFRO
Cc1n(C)c2c([n+]1CC(C)C)C(=O)c1ccccc1C2=O	ZINC000017353738	468189052	/nfs/dbraw/zinc/18/90/52/468189052.db2.gz	NTSKAPMBEDDNOB-UHFFFAOYSA-N	1	0	283.351	2.052	1	10		CECFRO
Nc1ccc(CCc2ccc(NC3=[NH+]CCN3)cc2)cc1	ZINC000049037551	527480721	/nfs/dbraw/zinc/48/07/21/527480721.db2.gz	DKAZZLZQLOZSIT-UHFFFAOYSA-N	1	0	280.375	2.425	1	10		CECFRO
C[NH+](C)Cc1ccc2c(c1)NC(=O)[C@H]1CCCCN21	ZINC000042966081	581099445	/nfs/dbraw/zinc/09/94/45/581099445.db2.gz	BZEFDGXWAUOOOF-CQSZACIVSA-N	1	0	259.353	2.059	1	10		CECFRO
Oc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1[NH2+]C2	ZINC000013603413	170568438	/nfs/dbraw/zinc/56/84/38/170568438.db2.gz	CHIBSDMOHJPZGC-RHSMWYFYSA-N	1	0	283.327	2.353	1	10		CECFRO
[NH3+][C@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O	ZINC000040422970	174258520	/nfs/dbraw/zinc/25/85/20/174258520.db2.gz	HJQGJCPFDSTGMV-CYBMUJFWSA-N	1	0	274.276	2.249	1	10		CECFRO
[NH3+][C@@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccc(O)c(O)c1	ZINC000169344341	188659659	/nfs/dbraw/zinc/65/96/59/188659659.db2.gz	CDYZURNKDCBCAG-QMMBQJITSA-N	1	0	277.364	2.213	1	10		CECFRO
Oc1ccc2c(c1)C[C@@H]1[NH2+]CCc3cc(O)c(O)c-2c31	ZINC000005677719	170127726	/nfs/dbraw/zinc/12/77/26/170127726.db2.gz	GNBUDZOMWVAXAN-LBPRGKRZSA-N	1	0	269.300	2.213	1	10		CECFRO
Oc1ccc2c(c1)C[C@H]1[NH2+]CCc3cc(O)c(O)c-2c31	ZINC000005677711	170127691	/nfs/dbraw/zinc/12/76/91/170127691.db2.gz	GNBUDZOMWVAXAN-GFCCVEGCSA-N	1	0	269.300	2.213	1	10		CECFRO
CC(C)(C)[C@H]1Cc2c(O)c(O)ccc2[C@H](C[NH3+])O1	ZINC000026571262	171492202	/nfs/dbraw/zinc/49/22/02/171492202.db2.gz	OOZQGBSETLAPCT-NWDGAFQWSA-N	1	0	251.326	2.085	1	10		CECFRO
NC(=[NH2+])Nc1ccc(CCc2ccc(N)cc2)cc1	ZINC000049033181	526818016	/nfs/dbraw/zinc/81/80/16/526818016.db2.gz	YTLBEAVJXPZESK-UHFFFAOYSA-N	1	0	254.337	2.359	1	10		CECFRO
Oc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1[NH2+]CC2	ZINC000072104754	176315991	/nfs/dbraw/zinc/31/59/91/176315991.db2.gz	UTEYDINLSRZWDN-SUMWQHHRSA-N	1	0	283.327	2.136	1	10		CECFRO
COc1cc2c(c(O)c1OC)[C@H](C)[N+](C)(C)CC2	ZINC000014724850	717110774	/nfs/dbraw/zinc/11/07/74/717110774.db2.gz	ZARLYMQBOSEMJI-VIFPVBQESA-O	1	0	252.334	2.103	1	10		CECFRO
COc1ccc(N2CC[N+]3(CC2)C[C@@H](C)O[C@H](C)C3)cc1	ZINC000066111945	717133102	/nfs/dbraw/zinc/13/31/02/717133102.db2.gz	QWYFEMKYHMSIJA-HUUCEWRRSA-N	1	0	291.415	2.139	1	10		CECFRO
CCN(CC)/[N+](O)=N\Oc1ccccc1[N+](=O)[O-]	ZINC000040565974	174337590	/nfs/dbraw/zinc/33/75/90/174337590.db2.gz	QWHALDSHVMONOE-SDNWHVSQSA-N	1	0	254.246	2.108	1	10		CECFRO
COc1ccc(N2CC[N+]3(CC2)C[C@@H](C)O[C@@H](C)C3)cc1	ZINC000066111943	524441068	/nfs/dbraw/zinc/44/10/68/524441068.db2.gz	QWYFEMKYHMSIJA-GASCZTMLSA-N	1	0	291.415	2.139	1	10		CECFRO
C[NH+](C)Cc1ccc2c(c1)NC(=O)[C@@H]1CCCCN21	ZINC000042966083	581099437	/nfs/dbraw/zinc/09/94/37/581099437.db2.gz	BZEFDGXWAUOOOF-AWEZNQCLSA-N	1	0	259.353	2.059	1	10		CECFRO
[NH3+][C@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccc(O)c(O)c1	ZINC000105361401	186054155	/nfs/dbraw/zinc/05/41/55/186054155.db2.gz	CDYZURNKDCBCAG-GREKMHCPSA-N	1	0	277.364	2.213	1	10		CECFRO
Nc1ccc(Oc2ccc(NC3=[NH+]CCN3)cc2)cc1	ZINC000049037269	527496765	/nfs/dbraw/zinc/49/67/65/527496765.db2.gz	QQGUJLMHSMSEKC-UHFFFAOYSA-N	1	0	268.320	2.432	1	10		CECFRO
O=C1Nc2cc(C[NH+]3CCCC3)ccc2N2CCC[C@H]12	ZINC000043020477	174945173	/nfs/dbraw/zinc/94/51/73/174945173.db2.gz	BWHGMPCLAXAFFD-OAHLLOKOSA-N	1	0	271.364	2.203	1	10		CECFRO
CO[C@@H]1C=CC2=CC[N@@H+]3CCc4cc(O)c(O)cc4[C@]23C1	ZINC000015203705	571735246	/nfs/dbraw/zinc/73/52/46/571735246.db2.gz	GNBQGLMYBIWCOO-DYVFJYSZSA-N	1	0	285.343	2.066	1	10	endogenous,in-man	CECFRO
CC[N+]1(CC)CCN(c2ccc(OC)cc2OC)CC1	ZINC000653793649	717187839	/nfs/dbraw/zinc/18/78/39/717187839.db2.gz	IIVXWJCRXBFZDW-UHFFFAOYSA-N	1	0	279.404	2.380	1	10		CECFRO
CCCC[N@@H+]1CCN2CCc3cc(O)c(O)cc3[C@@H]2C1	ZINC000045365864	175362705	/nfs/dbraw/zinc/36/27/05/175362705.db2.gz	HOVXXVQWWRCKLN-AWEZNQCLSA-N	1	0	276.380	2.113	1	10		CECFRO
COC[C@H](N[N+](=O)C=CCCCCC(C)=O)[C@H](C)O	ZINC000095576575	185010925	/nfs/dbraw/zinc/01/09/25/185010925.db2.gz	BRLWDWOZGPKZAD-XLTRDJIWSA-N	1	0	272.345	2.008	1	10		CECFRO
Nc1ccc(Cc2ccc(NC3=[NH+]CCN3)cc2)cc1	ZINC000049231543	527483760	/nfs/dbraw/zinc/48/37/60/527483760.db2.gz	UJQZPYKWLHVWAY-UHFFFAOYSA-N	1	0	266.348	2.231	1	10		CECFRO
CO[C@@H]1C=CC2=CC[N@@H+]3CCc4cc(O)c(O)cc4[C@@]23C1	ZINC000015203708	571735090	/nfs/dbraw/zinc/73/50/90/571735090.db2.gz	GNBQGLMYBIWCOO-CXAGYDPISA-N	1	0	285.343	2.066	1	10	endogenous,in-man	CECFRO
CCN(CC)/[N+](O)=N/OCc1ccc([N+](=O)[O-])cc1	ZINC000096932940	185131912	/nfs/dbraw/zinc/13/19/12/185131912.db2.gz	BPPRZJJAGLTZHF-QINSGFPZSA-N	1	0	268.273	2.246	1	10		CECFRO
O=C1Nc2cc(C[NH+]3CCCC3)ccc2N2CCC[C@@H]12	ZINC000043020479	581100770	/nfs/dbraw/zinc/10/07/70/581100770.db2.gz	BWHGMPCLAXAFFD-HNNXBMFYSA-N	1	0	271.364	2.203	1	10		CECFRO
CCN(CC)/[N+](O)=N\Oc1ccc([N+](=O)[O-])cc1	ZINC000040567074	174337882	/nfs/dbraw/zinc/33/78/82/174337882.db2.gz	YZDIQSVEUOCXTI-SDNWHVSQSA-N	1	0	254.246	2.108	1	10		CECFRO
COc1ccc(N2CC[N+]3(CC2)C[C@H](C)O[C@@H](C)C3)cc1	ZINC000066111944	717133235	/nfs/dbraw/zinc/13/32/35/717133235.db2.gz	QWYFEMKYHMSIJA-GJZGRUSLSA-N	1	0	291.415	2.139	1	10		CECFRO
[NH3+][C@H]1C[C@@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(O)c(O)c1	ZINC000105361404	186054165	/nfs/dbraw/zinc/05/41/65/186054165.db2.gz	CDYZURNKDCBCAG-KUDNYVPYSA-N	1	0	277.364	2.213	1	10		CECFRO
Cc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1[NH2+]C2	ZINC000028764181	171573050	/nfs/dbraw/zinc/57/30/50/171573050.db2.gz	OTRPXYDXEWMYIL-DYVFJYSZSA-N	1	0	282.343	2.351	1	10		CECFRO