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+]=NN(O)N1CC[NH2+]CC1	39115404	168177489	/nfs/dbraw/zinc/17/74/89/168177489.db2.gz	XAJWGPZYEKRIDE-CSKARUKUSA-N	2	0	190.203	-0.695	10	10		ABCERP
[NH3+]Cc1ccc(O)c([C@@H]([NH3+])CO)c1	72197465	169223198	/nfs/dbraw/zinc/22/31/98/169223198.db2.gz	QSYPEEORBBHUEE-QMMMGPOBSA-N	2	0	182.223	-0.157	10	10		ABCERP
[NH3+]Cc1ccc(O)c([C@H]([NH3+])CO)c1	72197464	169223425	/nfs/dbraw/zinc/22/34/25/169223425.db2.gz	QSYPEEORBBHUEE-MRVPVSSYSA-N	2	0	182.223	-0.157	10	10		ABCERP
NC[C@@H]([NH3+])c1cc(C[NH3+])ccc1O	72200163	169223791	/nfs/dbraw/zinc/22/37/91/169223791.db2.gz	QOUYXXKIWITHAG-MRVPVSSYSA-N	2	0	181.239	-0.191	10	10		ABCERP
NC[C@H]([NH3+])c1cc(C[NH3+])ccc1O	72200164	169223799	/nfs/dbraw/zinc/22/37/99/169223799.db2.gz	QOUYXXKIWITHAG-QMMMGPOBSA-N	2	0	181.239	-0.191	10	10		ABCERP
O=C([C@@H]1C[NH2+]CCO1)[n+]1ccccc1	34064815	169362325	/nfs/dbraw/zinc/36/23/25/169362325.db2.gz	CXEVXNAZPAKRBA-VIFPVBQESA-N	2	0	193.226	-0.397	10	10		ABCERP
O=C([C@H]1C[NH2+]CCO1)[n+]1ccccc1	34064816	169362751	/nfs/dbraw/zinc/36/27/51/169362751.db2.gz	CXEVXNAZPAKRBA-SECBINFHSA-N	2	0	193.226	-0.397	10	10		ABCERP
C[N+](C)(C)CCOC(=O)C[N+]#N	38612117	343189904	/nfs/dbraw/zinc/18/99/04/343189904.db2.gz	YHNIECYEUPQUBI-UHFFFAOYSA-N	2	0	172.208	-0.464	10	10		ABCERP
N#[N+]CC(=O)[C@@H]1C[C@H]1C(=O)C[N+]#N	32105329	534973811	/nfs/dbraw/zinc/97/38/11/534973811.db2.gz	FAHLKJDNAIQZNM-RFZPGFLSSA-N	2	0	178.151	-0.638	10	10		ABCERP
N#[N+]CC(=O)[C@H]1C[C@H]1C(=O)C[N+]#N	32105324	534974239	/nfs/dbraw/zinc/97/42/39/534974239.db2.gz	FAHLKJDNAIQZNM-SYDPRGILSA-N	2	0	178.151	-0.638	10	10		ABCERP
N#[N+]CC(=O)[C@H]1C[C@@H]1C(=O)C[N+]#N	32105326	534975007	/nfs/dbraw/zinc/97/50/07/534975007.db2.gz	FAHLKJDNAIQZNM-WHFBIAKZSA-N	2	0	178.151	-0.638	10	10		ABCERP
N#[N+]CC(=O)C1CC[NH2+]CC1	259261538	573995129	/nfs/dbraw/zinc/99/51/29/573995129.db2.gz	LNMJNCMQWVXFRP-UHFFFAOYSA-N	2	0	153.185	-0.144	10	10		ABCERP
C[O+]=NN(O)N1CC[NH2+]CC1	140398020	572206748	/nfs/dbraw/zinc/20/67/48/572206748.db2.gz	IALQDEWUOGLEBY-CLFYSBASSA-N	2	0	160.177	-0.670	10	10		ABCERP
CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]	308100906	572728940	/nfs/dbraw/zinc/72/89/40/572728940.db2.gz	DPFUXOVZEJLFGL-GETBJLITSA-N	2	0	184.207	-0.819	10	10		ABCERP
CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+]	308100905	572729847	/nfs/dbraw/zinc/72/98/47/572729847.db2.gz	DPFUXOVZEJLFGL-AQSYJBHYSA-N	2	0	184.207	-0.819	10	10		ABCERP
[NH3+]CCNCc1ccc(O)c(O)c1O	236264056	572879746	/nfs/dbraw/zinc/87/97/46/572879746.db2.gz	BZSCQYKLNFERSR-UHFFFAOYSA-N	2	0	198.222	-0.148	10	10		ABCERP
[NH3+]Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	101445282	573868277	/nfs/dbraw/zinc/86/82/77/573868277.db2.gz	DPDQQGBQYIBXDX-UHFFFAOYSA-N	2	0	181.239	-0.232	10	10		ABCERP