smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC[C@H](C)[NH2+]Cc1coc(-c2ccc([N+](=O)[O-])cc2)n1	ZINC000072183383	191072765	/nfs/dbraw/zinc/07/27/65/191072765.db2.gz	XBJJKSQXJZYHNK-ZDUSSCGKSA-N	1	0	317.389	4.308	1	5		DIBFRO
C[C@@H]1CCC[N+]1(C)COC(=O)[C@H](c1ccccc1)C1CCCC1	ZINC000027526593	182476062	/nfs/dbraw/zinc/47/60/62/182476062.db2.gz	KIAOCNYSSUIRRX-HDLPQAOFSA-N	1	0	316.465	4.090	1	5		DIBFRO
CC(C)(C[N+](C)(C)C)[C@H]1O[C@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]21	ZINC000169307215	717155554	/nfs/dbraw/zinc/15/55/54/717155554.db2.gz	YENWMUFPFCZVBN-PJVZLEMVSA-N	1	0	306.514	4.259	1	5		DIBFRO
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N@@+]2(C)C(C)C	ZINC000254132356	717170154	/nfs/dbraw/zinc/17/01/54/717170154.db2.gz	NCCCVLZKNQKUCJ-XGPVDZAGSA-N	1	0	310.502	4.294	1	5		DIBFRO
O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]Cc1ccccc1	ZINC000040974834	183153674	/nfs/dbraw/zinc/15/36/74/183153674.db2.gz	ZBKRFVVVGSFJGF-GOSISDBHSA-N	1	0	321.380	4.243	1	5		DIBFRO
C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCCCC1	ZINC000029043331	717116367	/nfs/dbraw/zinc/11/63/67/717116367.db2.gz	CAGFDMXWWOBBHR-UHFFFAOYSA-N	1	0	324.488	4.333	1	5		DIBFRO
C[C@H]1CCC[N+]1(C)COC(=O)[C@H](c1ccccc1)C1CCCC1	ZINC000027526594	717114498	/nfs/dbraw/zinc/11/44/98/717114498.db2.gz	KIAOCNYSSUIRRX-FZWXSHBKSA-N	1	0	316.465	4.090	1	5		DIBFRO
CC(C)(C[N+](C)(C)C)[C@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]21	ZINC000169307210	717155341	/nfs/dbraw/zinc/15/53/41/717155341.db2.gz	YENWMUFPFCZVBN-APAFKAMOSA-N	1	0	306.514	4.259	1	5		DIBFRO
COc1cc2c(cc1OC)C1=CC[C@H](c3ccccc3)[N@@+]1(C)CC2	ZINC000299816676	717180789	/nfs/dbraw/zinc/18/07/89/717180789.db2.gz	LLOUHYSVZWUGFZ-XMSQKQJNSA-N	1	0	322.428	4.192	1	5		DIBFRO
CCC[N+]1(C)CC[C@H]2[C@@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000004140336	181077846	/nfs/dbraw/zinc/07/78/46/181077846.db2.gz	AMAJGIBXVZDQBW-RJHJHSSFSA-N	1	0	321.488	4.419	1	5		DIBFRO
CCC[N@+]1(C)CC[C@@H]2[C@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000253861232	717169136	/nfs/dbraw/zinc/16/91/36/717169136.db2.gz	AMAJGIBXVZDQBW-KIFXHHALSA-N	1	0	321.488	4.419	1	5		DIBFRO
CCC[N+]1(C)CC[C@@H]2[C@@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000004140335	181078171	/nfs/dbraw/zinc/07/81/71/181078171.db2.gz	AMAJGIBXVZDQBW-GWKQTIPISA-N	1	0	321.488	4.419	1	5		DIBFRO
Cn1c2ccccc2c2c1nc1cccc[n+]1c2-c1ccccc1	ZINC000005932671	181298179	/nfs/dbraw/zinc/29/81/79/181298179.db2.gz	APBQBWOZNORJMW-UHFFFAOYSA-N	1	0	310.380	4.132	1	5		DIBFRO
CCN(CC)c1c2[nH]c3ccccc3c2[n+](C)c2ccccc21	ZINC000064235828	184293299	/nfs/dbraw/zinc/29/32/99/184293299.db2.gz	SKBTVPPVZBEJFR-UHFFFAOYSA-O	1	0	304.417	4.145	1	5		DIBFRO
CN1O[C@@H](C[NH3+])C[C@@H]1c1ccc2ccc3cccc4ccc1c2c34	ZINC000066097683	184388785	/nfs/dbraw/zinc/38/87/85/184388785.db2.gz	KVEOJWRPBOOPOH-VQIMIIECSA-N	1	0	316.404	4.220	1	5		DIBFRO
COc1cc(CC[NH+](C)C)c2ccc3ccccc3c2c1OC	ZINC000001604279	571680730	/nfs/dbraw/zinc/68/07/30/571680730.db2.gz	UZZFAUDNCIFFPM-UHFFFAOYSA-N	1	0	309.409	4.114	1	5	endogenous,in-man	DIBFRO
C[C@@H]1CCC[N@+]1(C)COC(=O)[C@@H](c1ccccc1)C1CCCC1	ZINC000253637830	717166395	/nfs/dbraw/zinc/16/63/95/717166395.db2.gz	KIAOCNYSSUIRRX-LKUPVBHCSA-N	1	0	316.465	4.090	1	5		DIBFRO
CCC[N@+]1(C)CC[C@@H]2[C@@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000253853387	717168749	/nfs/dbraw/zinc/16/87/49/717168749.db2.gz	AMAJGIBXVZDQBW-BGWNEDDSSA-N	1	0	321.488	4.419	1	5		DIBFRO
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N@+]2(C)C(C)C	ZINC000254132354	717170318	/nfs/dbraw/zinc/17/03/18/717170318.db2.gz	NCCCVLZKNQKUCJ-NXWIVVFCSA-N	1	0	310.502	4.294	1	5		DIBFRO
[NH3+]CCCCNc1c2c3ccccc3nc-2oc2ccccc21	ZINC000095577233	185380839	/nfs/dbraw/zinc/38/08/39/185380839.db2.gz	OFZWTVPBPZELEU-UHFFFAOYSA-N	1	0	305.381	4.237	1	5		DIBFRO
Cn1c2ccc([N+](C)(C)C)cc2c2c3ccccc3sc2c1=O	ZINC000103231119	185439804	/nfs/dbraw/zinc/43/98/04/185439804.db2.gz	YNABHCHDISGPEE-UHFFFAOYSA-N	1	0	323.441	4.103	1	5		DIBFRO
CC(C)(C[N+](C)(C)C)[C@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@H]21	ZINC000012858423	181804280	/nfs/dbraw/zinc/80/42/80/181804280.db2.gz	YENWMUFPFCZVBN-VHPHOLNESA-N	1	0	306.514	4.259	1	5		DIBFRO
CN1O[C@H](C[NH3+])C[C@@H]1c1ccc2ccc3cccc4ccc1c2c34	ZINC000066074957	184386819	/nfs/dbraw/zinc/38/68/19/184386819.db2.gz	KVEOJWRPBOOPOH-QFBILLFUSA-N	1	0	316.404	4.220	1	5		DIBFRO
CC[N+](CC)(CC)COC(=O)[C@H](c1ccccc1)C1CCCC1	ZINC000027527244	717114529	/nfs/dbraw/zinc/11/45/29/717114529.db2.gz	BDWJRSUOHNUSAD-LJQANCHMSA-N	1	0	318.481	4.338	1	5		DIBFRO
C[N+](C)(C)C[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1	ZINC000029404390	717118330	/nfs/dbraw/zinc/11/83/30/717118330.db2.gz	NCPVINAZNPBCKE-RTBURBONSA-N	1	0	320.522	4.258	1	5		DIBFRO
CC(C)(C[N+](C)(C)C)[C@H]1O[C@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@H]21	ZINC000012858446	717106579	/nfs/dbraw/zinc/10/65/79/717106579.db2.gz	YENWMUFPFCZVBN-JKEDJMADSA-N	1	0	306.514	4.259	1	5		DIBFRO
C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1	ZINC000029404501	717118308	/nfs/dbraw/zinc/11/83/08/717118308.db2.gz	NCPVINAZNPBCKE-MOPGFXCFSA-N	1	0	320.522	4.258	1	5		DIBFRO
C[C@@H]1CCC[N@+]1(C)COC(=O)[C@H](c1ccccc1)C1CCCC1	ZINC000253637832	717166241	/nfs/dbraw/zinc/16/62/41/717166241.db2.gz	KIAOCNYSSUIRRX-OZOXKJRCSA-N	1	0	316.465	4.090	1	5		DIBFRO
COc1cc2c(cc1OC)C1=CC[C@H](c3ccccc3)[N+]1(C)CC2	ZINC000001650388	717089074	/nfs/dbraw/zinc/08/90/74/717089074.db2.gz	LLOUHYSVZWUGFZ-ZZWBGTBQSA-N	1	0	322.428	4.192	1	5		DIBFRO
CCC[N@+]1(C)CC[C@H]2[C@@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000253861234	717169033	/nfs/dbraw/zinc/16/90/33/717169033.db2.gz	AMAJGIBXVZDQBW-ODGPQVTHSA-N	1	0	321.488	4.419	1	5		DIBFRO
C[NH+](C)CCn1cc2c3c1c1ccccc1oc3ccc2[N+](=O)[O-]	ZINC000040764396	183131136	/nfs/dbraw/zinc/13/11/36/183131136.db2.gz	CORIEARLTHHANJ-UHFFFAOYSA-N	1	0	323.352	4.011	1	5		DIBFRO
C[N+]1(CC[C@](O)(c2ccccc2)C2CCCCC2)CCCC1	ZINC000001842627	717090101	/nfs/dbraw/zinc/09/01/01/717090101.db2.gz	FRBBPWXCRBHYJQ-FQEVSTJZSA-N	1	0	302.482	4.085	1	5	in-man	DIBFRO
C[C@H]1CCC[N+]1(C)COC(=O)[C@@H](c1ccccc1)C1CCCC1	ZINC000040498397	183082585	/nfs/dbraw/zinc/08/25/85/183082585.db2.gz	KIAOCNYSSUIRRX-ZRAKIVDLSA-N	1	0	316.465	4.090	1	5		DIBFRO
O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC[C@@H]3[NH2+]Cc1ccccc1	ZINC000040974836	183153858	/nfs/dbraw/zinc/15/38/58/183153858.db2.gz	ZBKRFVVVGSFJGF-SFHVURJKSA-N	1	0	321.380	4.243	1	5		DIBFRO
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]12	ZINC000012858436	717106712	/nfs/dbraw/zinc/10/67/12/717106712.db2.gz	YENWMUFPFCZVBN-BRIYLRKRSA-N	1	0	306.514	4.259	1	5		DIBFRO
C[C@H](O)CC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000026471625	182442446	/nfs/dbraw/zinc/44/24/46/182442446.db2.gz	FQKOMVAUADRIBU-AWEZNQCLSA-N	1	0	303.405	4.445	1	5		DIBFRO
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C	ZINC000100372367	193799127	/nfs/dbraw/zinc/79/91/27/193799127.db2.gz	NCCCVLZKNQKUCJ-GKUGNITKSA-N	1	0	310.502	4.294	1	5	in-man	DIBFRO
C[N+]12CCCC[C@H]1[C@@H](COc1cccc3cccnc31)CCC2	ZINC000031872289	182627532	/nfs/dbraw/zinc/62/75/32/182627532.db2.gz	SDWYKDOJNBOHCC-HVHHGIHYSA-N	1	0	311.449	4.023	1	5		DIBFRO
COc1cc(CC[N+](C)(C)C)c2ccc3ccccc3c2c1OC	ZINC000013374020	717107729	/nfs/dbraw/zinc/10/77/29/717107729.db2.gz	XKMDPNHRXAATKI-UHFFFAOYSA-N	1	0	324.444	4.259	1	5		DIBFRO
CC[N+](CC)(CC)COC(=O)[C@@H](c1ccccc1)C1CCCC1	ZINC000027527245	717114664	/nfs/dbraw/zinc/11/46/64/717114664.db2.gz	BDWJRSUOHNUSAD-IBGZPJMESA-N	1	0	318.481	4.338	1	5		DIBFRO
C[N+]12CCCC[C@@H]1[C@@H](COc1cccc3cccnc31)CCC2	ZINC000031872287	717120231	/nfs/dbraw/zinc/12/02/31/717120231.db2.gz	SDWYKDOJNBOHCC-XWATYHNTSA-N	1	0	311.449	4.023	1	5		DIBFRO
C[C@@H]1CCC[N@@+]1(C)COC(=O)[C@H](c1ccccc1)C1CCCC1	ZINC000253637825	717166255	/nfs/dbraw/zinc/16/62/55/717166255.db2.gz	KIAOCNYSSUIRRX-BSIFCXSSSA-N	1	0	316.465	4.090	1	5		DIBFRO
CC[NH+](CC)CCCCn1c2ccccc2c(=O)c2ccccc21	ZINC000034206160	182730867	/nfs/dbraw/zinc/73/08/67/182730867.db2.gz	QHSXELZOXIQJEU-UHFFFAOYSA-N	1	0	322.452	4.277	1	5		DIBFRO
C[N+]1(CC[C@@](O)(c2ccccc2)C2CCCCC2)CCCC1	ZINC000001481939	717088637	/nfs/dbraw/zinc/08/86/37/717088637.db2.gz	FRBBPWXCRBHYJQ-HXUWFJFHSA-N	1	0	302.482	4.085	1	5	in-man	DIBFRO
COc1cc2c(cc1OC)C1=CC[C@@H](c3ccccc3)[N+]1(C)CC2	ZINC000001650390	717089387	/nfs/dbraw/zinc/08/93/87/717089387.db2.gz	LLOUHYSVZWUGFZ-HXBUSHRASA-N	1	0	322.428	4.192	1	5		DIBFRO
CCC[N@+]1(C)CC[C@H]2[C@H](C1)c1ccccc1N2Cc1ccccc1	ZINC000253861227	717169043	/nfs/dbraw/zinc/16/90/43/717169043.db2.gz	AMAJGIBXVZDQBW-JCTONOIOSA-N	1	0	321.488	4.419	1	5		DIBFRO
COc1cc2c(cc1OC)C1=CC[C@H](c3ccccc3)[N@+]1(C)CC2	ZINC000299816675	717180843	/nfs/dbraw/zinc/18/08/43/717180843.db2.gz	LLOUHYSVZWUGFZ-GCJKJVERSA-N	1	0	322.428	4.192	1	5		DIBFRO
C[C@@H]1CCC[N+]1(C)COC(=O)[C@@H](c1ccccc1)C1CCCC1	ZINC000040498396	183082869	/nfs/dbraw/zinc/08/28/69/183082869.db2.gz	KIAOCNYSSUIRRX-NTEFNCDNSA-N	1	0	316.465	4.090	1	5		DIBFRO
CN(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1	ZINC000058507691	184120833	/nfs/dbraw/zinc/12/08/33/184120833.db2.gz	XSVYZOBOERWGEJ-UHFFFAOYSA-N	1	0	314.370	4.014	1	5		DIBFRO
C[N+](C)(C)c1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1	ZINC000103231118	717146032	/nfs/dbraw/zinc/14/60/32/717146032.db2.gz	DUPXXHIFJDQIMX-UHFFFAOYSA-O	1	0	309.414	4.093	1	5		DIBFRO
C[C@@H]1CCC[N@@+]1(C)COC(=O)[C@@H](c1ccccc1)C1CCCC1	ZINC000253637835	717166199	/nfs/dbraw/zinc/16/61/99/717166199.db2.gz	KIAOCNYSSUIRRX-PBEJRMEISA-N	1	0	316.465	4.090	1	5		DIBFRO