smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(CO)(CO)CNCC[N+](=O)[O-]	905354628	582647613	/nfs/dbraw/zinc/64/76/13/582647613.db2.gz	ODGGYCUYNXHVAZ-UHFFFAOYSA-N	0	1	192.215	-1.156	20	5		AABDMN
O=[N+]([O-])CCN[C@@H]1COC[C@H]1O	905371932	582647919	/nfs/dbraw/zinc/64/79/19/582647919.db2.gz	MBLGHMDKWUDQBR-PHDIDXHHSA-N	0	1	176.172	-1.388	20	5		AABDMN
C[C@@H](O)[C@@H](CO)NCC[N+](=O)[O-]	905347092	582648032	/nfs/dbraw/zinc/64/80/32/582648032.db2.gz	VWVLMKPBLMHBSZ-PHDIDXHHSA-N	0	1	178.188	-1.406	20	5		AABDMN
O=[N+]([O-])CCN[C@H]1COC[C@H]1O	905399601	582648769	/nfs/dbraw/zinc/64/87/69/582648769.db2.gz	MBLGHMDKWUDQBR-NTSWFWBYSA-N	0	1	176.172	-1.388	20	5		AABDMN
O=C([C@@H]1CC1[N+](=O)[O-])N1CC(O)C1	307481970	629771993	/nfs/dbraw/zinc/77/19/93/629771993.db2.gz	LRAXIZQJFZQZBJ-PHDIDXHHSA-N	0	1	186.167	-1.145	20	5		AABDMN
O=[N+]([O-])CCNCCOCCO	1334738588	1224460798	/nfs/dbraw/zinc/46/07/98/1224460798.db2.gz	VFQIZADSVKPCHP-UHFFFAOYSA-N	0	1	178.188	-1.138	20	5		AABDMN
COC[C@H](CO)NCC[N+](=O)[O-]	1120273193	757806924	/nfs/dbraw/zinc/80/69/24/757806924.db2.gz	NEXGYCNBGXGQJC-LURJTMIESA-N	0	1	178.188	-1.140	20	5		AABDMN
COC[C@@H](CO)NCC[N+](=O)[O-]	1120273194	757807141	/nfs/dbraw/zinc/80/71/41/757807141.db2.gz	NEXGYCNBGXGQJC-ZCFIWIBFSA-N	0	1	178.188	-1.140	20	5		AABDMN
CNC(=O)CCNCC[N+](=O)[O-]	1120572977	757811103	/nfs/dbraw/zinc/81/11/03/757811103.db2.gz	JIPSFHRYICOMJN-UHFFFAOYSA-N	0	1	175.188	-1.011	20	5		AABDMN
O=[N+]([O-])CCNCCn1ncnn1	1120497050	757811816	/nfs/dbraw/zinc/81/18/16/757811816.db2.gz	QKVWXYXJBFTQRD-UHFFFAOYSA-N	0	1	186.175	-1.461	20	5		AABDMN
O=[N+]([O-])CCN[C@H]1C[C@H](O)[C@H](O)C1	905468581	1169782800	/nfs/dbraw/zinc/78/28/00/1169782800.db2.gz	WVWYUVGRNIKDHM-POBXSPIYSA-N	0	1	190.199	-1.263	20	5		AABDMN
O=[N+]([O-])CCN[C@@H]1C[C@H](O)[C@H](O)C1	905468580	1169783000	/nfs/dbraw/zinc/78/30/00/1169783000.db2.gz	WVWYUVGRNIKDHM-KVSKUHBBSA-N	0	1	190.199	-1.263	20	5		AABDMN
O=[N+]([O-])CCNC[C@H](O)CO	1334794678	1170342837	/nfs/dbraw/zinc/34/28/37/1170342837.db2.gz	DCWKUEOQNQWLSR-YFKPBYRVSA-N	0	1	164.161	-1.794	20	5		AABDMN
O=[N+]([O-])CCNC[C@@H](O)CO	1334794670	1170344832	/nfs/dbraw/zinc/34/48/32/1170344832.db2.gz	DCWKUEOQNQWLSR-RXMQYKEDSA-N	0	1	164.161	-1.794	20	5		AABDMN
O=[N+]([O-])CCNCCn1cnnn1	1335398682	1170355353	/nfs/dbraw/zinc/35/53/53/1170355353.db2.gz	XYMAGAQKFXYNTJ-UHFFFAOYSA-N	0	1	186.175	-1.461	20	5		AABDMN
O=C1C[C@@H](NCC[N+](=O)[O-])CN1	1335424996	1170356463	/nfs/dbraw/zinc/35/64/63/1170356463.db2.gz	BRUZVTPEUDRVJD-RXMQYKEDSA-N	0	1	173.172	-1.259	20	5		AABDMN
O=C1C[C@H](NCC[N+](=O)[O-])CN1	1335425008	1170357141	/nfs/dbraw/zinc/35/71/41/1170357141.db2.gz	BRUZVTPEUDRVJD-YFKPBYRVSA-N	0	1	173.172	-1.259	20	5		AABDMN
NC(=O)CCNCC[N+](=O)[O-]	1335935400	1170361857	/nfs/dbraw/zinc/36/18/57/1170361857.db2.gz	XILFNJITDDABPW-UHFFFAOYSA-N	0	1	161.161	-1.272	20	5		AABDMN
O=[N+]([O-])CCNC(CO)CO	1336028432	1170366169	/nfs/dbraw/zinc/36/61/69/1170366169.db2.gz	IDHAVGGAQZEQAI-UHFFFAOYSA-N	0	1	164.161	-1.794	20	5		AABDMN
CC(=O)NCCNCC[N+](=O)[O-]	1345090277	1170469930	/nfs/dbraw/zinc/46/99/30/1170469930.db2.gz	MOXBLPRLLBCYJE-UHFFFAOYSA-N	0	1	175.188	-1.011	20	5		AABDMN
CNC(=O)NCCNCC[N+](=O)[O-]	1357242519	1170560732	/nfs/dbraw/zinc/56/07/32/1170560732.db2.gz	PUHOFYSUWFDATQ-UHFFFAOYSA-N	0	1	190.203	-1.218	20	5		AABDMN