smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C(N)=O)c1ccc([N+](=O)[O-])o1	1642499	166112228	/nfs/dbraw/zinc/11/22/28/166112228.db2.gz	FHULNCMQMNBXDP-UHFFFAOYSA-N	0	0	182.135	0.686	1	5		ACBFRN
C=C[N+](C)(C)NCCC(=O)[O-]	169309019	166222010	/nfs/dbraw/zinc/22/20/10/166222010.db2.gz	KDZPHTFWDPJPKE-UHFFFAOYSA-O	0	0	159.209	0.186	1	5		ACBFRN
CC(=O)O[C@@H](CC(=O)[O-])[N+](C)(C)C	3871374	166289966	/nfs/dbraw/zinc/28/99/66/166289966.db2.gz	GGSYOGJSNRQKCY-ZETCQYMHSA-O	0	0	190.219	0.057	3	5	in-vitro	ACBFRN
CC(=O)O[C@H](CC(=O)[O-])[N+](C)(C)C	3871375	166292591	/nfs/dbraw/zinc/29/25/91/166292591.db2.gz	GGSYOGJSNRQKCY-SSDOTTSWSA-O	0	0	190.219	0.057	3	5	in-vitro	ACBFRN
CC(=O)[C@H](CC(=O)[O-])C[N+](C)(C)C	26961864	166305958	/nfs/dbraw/zinc/30/59/58/166305958.db2.gz	VTKWYECWNYPVDO-MRVPVSSYSA-O	0	0	188.247	0.373	1	5		ACBFRN
CCC[N+](C)(C)N(C)CCC(=O)[O-]	169309025	167095438	/nfs/dbraw/zinc/09/54/38/167095438.db2.gz	AHIZOAWISBASFG-UHFFFAOYSA-O	0	0	189.279	0.794	1	5		ACBFRN
CCN(CC)C(=O)CC[N+](=O)[O-]	72113229	167162115	/nfs/dbraw/zinc/16/21/15/167162115.db2.gz	NDARQPOIFFIHFX-UHFFFAOYSA-N	0	0	174.200	0.522	1	5		ACBFRN
CCN(CCC(=O)[O-])[N+](C)(C)C	169309026	167178694	/nfs/dbraw/zinc/17/86/94/167178694.db2.gz	OBLDMFJLZGNBSA-UHFFFAOYSA-O	0	0	175.252	0.404	1	5		ACBFRN
COC(=O)/C=C/n1ccnc1[N+](=O)[O-]	6379097	168078764	/nfs/dbraw/zinc/07/87/64/168078764.db2.gz	ZMXGJJFLLSVERN-DUXPYHPUSA-N	0	0	197.150	0.435	1	5		ACBFRN
COC(=O)Nc1n[nH]cc1[N+](=O)[O-]	6995676	168103854	/nfs/dbraw/zinc/10/38/54/168103854.db2.gz	BFEQZKWMGIJQLW-UHFFFAOYSA-N	0	0	186.127	0.496	3	5		ACBFRN
COC(=O)c1cn(C)cc1[N+](=O)[O-]	26018535	168135859	/nfs/dbraw/zinc/13/58/59/168135859.db2.gz	RTFPDVPUJCYVTI-UHFFFAOYSA-N	0	0	184.151	0.720	1	5		ACBFRN
COC[N+](C)(C)CCCC(=O)[O-]	169309003	168192473	/nfs/dbraw/zinc/19/24/73/168192473.db2.gz	OBYGPOUVLOKKKF-UHFFFAOYSA-O	0	0	176.236	0.532	1	5		ACBFRN
CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1	40835933	168210432	/nfs/dbraw/zinc/21/04/32/168210432.db2.gz	NBXCRLFFWUVSPA-YFKPBYRVSA-N	0	0	199.166	0.199	1	5		ACBFRN
C[C@@H](CCC(=O)[O-])[N+](C)(C)C	169309011	168337613	/nfs/dbraw/zinc/33/76/13/168337613.db2.gz	RXHVPPWXTMHWGY-ZETCQYMHSA-O	0	0	160.237	0.946	1	5		ACBFRN
C[C@H]1O[C@H]1Cn1ccnc1[N+](=O)[O-]	27109611	168672950	/nfs/dbraw/zinc/67/29/50/168672950.db2.gz	GDRCUOKDBDNIAQ-RITPCOANSA-N	0	0	183.167	0.579	1	5		ACBFRN
C[C@H]1O[C@@H]1Cn1ccnc1[N+](=O)[O-]	27109607	168673199	/nfs/dbraw/zinc/67/31/99/168673199.db2.gz	GDRCUOKDBDNIAQ-PHDIDXHHSA-N	0	0	183.167	0.579	1	5		ACBFRN
Cn1cnc(F)c1[N+](=O)[O-]	6072434	169056172	/nfs/dbraw/zinc/05/61/72/169056172.db2.gz	OUMIZPNWHCYJHT-UHFFFAOYSA-N	0	0	145.093	0.467	1	5		ACBFRN
Cn1nc2ccc([N+](=O)[O-])cc2[n+]1[O-]	1648766	169062515	/nfs/dbraw/zinc/06/25/15/169062515.db2.gz	HAZVMFIPIDRRDN-UHFFFAOYSA-N	0	0	194.150	0.115	1	5		ACBFRN
O=[N+]([O-])c1ncn(F)c1[N+](=O)[O-]	5543095	171017468	/nfs/dbraw/zinc/01/74/68/171017468.db2.gz	SCCAKRRXAWUWOI-UHFFFAOYSA-N	0	0	176.063	0.432	1	5		ACBFRN
O=[N+]([O-])c1nccn1COCCF	12967598	171026403	/nfs/dbraw/zinc/02/64/03/171026403.db2.gz	UNHGJBYNZSMFEH-UHFFFAOYSA-N	0	0	189.146	0.735	1	5		ACBFRN
C[N+]1(CS(=O)(=O)[O-])CCCCC1	27871374	171046312	/nfs/dbraw/zinc/04/63/12/171046312.db2.gz	GPAAEXYTRXIWHR-UHFFFAOYSA-O	0	0	194.276	0.462	1	5		ACBFRN
C[N+]1(CS(=O)(=O)[O-])CCCC1	27874205	171046860	/nfs/dbraw/zinc/04/68/60/171046860.db2.gz	ZNNPETFJFRJCKH-UHFFFAOYSA-O	0	0	180.249	0.072	1	5		ACBFRN
C[N+](C)(CCF)CCCC(=O)[O-]	98208803	171143159	/nfs/dbraw/zinc/14/31/59/171143159.db2.gz	QDYMCFLCMGVGMD-UHFFFAOYSA-O	0	0	178.227	0.897	1	5	in-vitro	ACBFRN
C[N+]1(C)CCC(C(=O)[O-])CC1	98208476	171200083	/nfs/dbraw/zinc/20/00/83/171200083.db2.gz	ZUZDUOOCVXTRAU-UHFFFAOYSA-O	0	0	158.221	0.557	1	5	in-vitro	ACBFRN
C[N+]1([O-])CCC(O)(C2CC2)CC1	1649432	717089513	/nfs/dbraw/zinc/08/95/13/717089513.db2.gz	GZWQDZXTVKOLCT-UHFFFAOYSA-N	0	0	171.240	0.866	1	5		ACBFRN
COC[C@@H](C[N+](C)(C)C)C(=O)[O-]	15149105	717111332	/nfs/dbraw/zinc/11/13/32/717111332.db2.gz	PAJPPKOLTBGLSP-SSDOTTSWSA-O	0	0	176.236	0.040	1	5		ACBFRN
CC[N+](C)(C)NCCC(=O)[O-]	34156332	717124198	/nfs/dbraw/zinc/12/41/98/717124198.db2.gz	VFMQJOHSAQMQEH-UHFFFAOYSA-O	0	0	161.225	0.062	1	5	in-vitro	ACBFRN
CC[N+](C)(C)CCCC(=O)[O-]	68268119	717132987	/nfs/dbraw/zinc/13/29/87/717132987.db2.gz	ISMYCKWHOZKHNJ-UHFFFAOYSA-O	0	0	160.237	0.948	1	5	in-vitro	ACBFRN
C[C@H](CCC(=O)[O-])[N+](C)(C)C	98209198	717141996	/nfs/dbraw/zinc/14/19/96/717141996.db2.gz	RXHVPPWXTMHWGY-SSDOTTSWSA-O	0	0	160.237	0.946	1	5	in-vitro	ACBFRN
C[N+](C)(C)CCC[P@@H](=O)[O-]	98209378	717142001	/nfs/dbraw/zinc/14/20/01/717142001.db2.gz	WOSBPQBJRYGKCZ-UHFFFAOYSA-O	0	0	166.181	0.550	1	5	in-vitro	ACBFRN
CN(CCC(=O)[O-])[N+](C)(C)C	98209380	717142052	/nfs/dbraw/zinc/14/20/52/717142052.db2.gz	NXHYIEABELXCMM-UHFFFAOYSA-O	0	0	161.225	0.014	1	5	in-vitro	ACBFRN
C[N+](C)(C)CCC[P@@](=O)([O-])O	114975879	717149621	/nfs/dbraw/zinc/14/96/21/717149621.db2.gz	KHVXWGVASMNWMH-UHFFFAOYSA-O	0	0	182.180	0.260	1	5		ACBFRN
CC[N+](C)(C)N(C)CCC(=O)[O-]	169309024	717155386	/nfs/dbraw/zinc/15/53/86/717155386.db2.gz	KFMCBCWQIINESA-UHFFFAOYSA-O	0	0	175.252	0.404	1	5		ACBFRN