smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000100380572	717143320	/nfs/dbraw/zinc/14/33/20/717143320.db2.gz	YBCNXCRZPWQOBR-JMNOBJNMSA-N	1	0	360.474	2.233	3	5	in-vitro	FEBFRO
NC(=[NH2+])NCCC[C@H]([NH2+]Cc1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000005594117	204216768	/nfs/dbraw/zinc/21/67/68/204216768.db2.gz	FVMRGTYRGOCMEN-SFHVURJKSA-N	1	0	365.437	2.194	1	5		FEBFRO
C[S@](=O)COC(=O)[C@@H](O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103224982	205987921	/nfs/dbraw/zinc/98/79/21/205987921.db2.gz	RFZTVCJNFBZSFS-OUSHYRLYSA-N	1	0	366.503	2.393	1	5		FEBFRO
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2(C)C[C@@H]([C@H](C)O)[C@@H]1C[C@@H]32	ZINC000085663286	717136992	/nfs/dbraw/zinc/13/69/92/717136992.db2.gz	MWWSQCMVKUHOFF-DNYMYSELSA-O	1	0	355.458	2.026	1	5		FEBFRO
CCC[N+](C)(C)CCn1nncc1COc1cc(=O)n(C)c2ccccc12	ZINC000087612817	717137723	/nfs/dbraw/zinc/13/77/23/717137723.db2.gz	ZOYUMSGTEIJUPZ-UHFFFAOYSA-N	1	0	370.477	2.195	1	5		FEBFRO
C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2ccccc2)c1[N+](=O)[O-]	ZINC000005810330	204226144	/nfs/dbraw/zinc/22/61/44/204226144.db2.gz	GBAOSVRJJSWGIF-UHFFFAOYSA-N	1	0	356.382	2.139	1	5		FEBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]CCc1ccc(OC(F)(F)F)cc1)C2	ZINC000040860225	205083015	/nfs/dbraw/zinc/08/30/15/205083015.db2.gz	PKNYKECSJOQQDI-NSHDSACASA-N	1	0	372.303	2.283	1	5		FEBFRO
C[S@@](=O)COC(=O)[C@@H](O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103224977	205987761	/nfs/dbraw/zinc/98/77/61/205987761.db2.gz	RFZTVCJNFBZSFS-ZKCULZBNSA-N	1	0	366.503	2.393	1	5		FEBFRO
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2(C)C[C@H]([C@H](C)O)[C@@H]1C[C@@H]32	ZINC000085663288	717136957	/nfs/dbraw/zinc/13/69/57/717136957.db2.gz	MWWSQCMVKUHOFF-JJVAJBMGSA-O	1	0	355.458	2.026	1	5		FEBFRO
C[NH+](C)CCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000028235969	207955449	/nfs/dbraw/zinc/95/54/49/207955449.db2.gz	MMCZICJODINADD-UHFFFAOYSA-N	1	0	372.337	2.204	1	5		FEBFRO
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32CC[C@@H]1[C@@]4(CO)C(=O)OC	ZINC000040943480	208276486	/nfs/dbraw/zinc/27/64/86/208276486.db2.gz	FYFJKVNWEOWJJQ-AENJVAMZSA-N	1	0	369.485	2.418	1	5		FEBFRO
CCCC[N@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000253989175	717169557	/nfs/dbraw/zinc/16/95/57/717169557.db2.gz	YBCNXCRZPWQOBR-UGLWPLIBSA-N	1	0	360.474	2.233	1	5		FEBFRO
COc1ccc2c(c1)c(O)c1c3c(ncn32)CC[C@H]1[NH2+]CC[N+](C)(C)[O-]	ZINC000095920598	717140450	/nfs/dbraw/zinc/14/04/50/717140450.db2.gz	VTPADFJSUDVABF-CQSZACIVSA-O	1	0	357.434	2.244	1	5	in-vitro	FEBFRO
[NH3+]CCCn1c(C(=O)c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2[n+]1[O-]	ZINC000036383493	208159239	/nfs/dbraw/zinc/15/92/39/208159239.db2.gz	XOAGSJZNBQMDGM-UHFFFAOYSA-N	1	0	374.784	2.416	3	5		FEBFRO
C[N+]12CCc3cc4c(cc3[C@@H]1[C@H](O)c1ccc3c(c1C2)OCO3)OCO4	ZINC000085899266	717137274	/nfs/dbraw/zinc/13/72/74/717137274.db2.gz	UUWJGESPDDCCLS-AQFHOAJTSA-N	1	0	354.382	2.435	1	5		FEBFRO
CCC(=O)Nc1ccc(OC[C@H](O)[C@H](C)[NH2+]C(C)(C)C)c([N+](=O)[O-])c1	ZINC000028768322	207972926	/nfs/dbraw/zinc/97/29/26/207972926.db2.gz	SPSPTSFMQXMGEZ-FZMZJTMJSA-N	1	0	353.419	2.460	1	5		FEBFRO
C[S@](=O)COC(=O)[C@H](O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103224985	209249309	/nfs/dbraw/zinc/24/93/09/209249309.db2.gz	RFZTVCJNFBZSFS-HTUJAOEKSA-N	1	0	366.503	2.393	1	5		FEBFRO
Cc1c2[nH]c3ccc(O)cc3c2c(C)c2c[n+]([C@@H]3OC[C@@H](O)[C@H]3O)ccc12	ZINC000040646031	208260432	/nfs/dbraw/zinc/26/04/32/208260432.db2.gz	WETNUNOIAPCCPU-DUXKGJEZSA-O	1	0	365.409	2.335	1	5		FEBFRO
CCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000100513554	222247248	/nfs/dbraw/zinc/24/72/48/222247248.db2.gz	YBCNXCRZPWQOBR-HCQYZPOYSA-N	1	0	360.474	2.233	2	5		FEBFRO
C[S@@](=O)COC(=O)[C@H](O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103224979	222326268	/nfs/dbraw/zinc/32/62/68/222326268.db2.gz	RFZTVCJNFBZSFS-ZNHCOGEQSA-N	1	0	366.503	2.393	1	5		FEBFRO
CCCC[N@@+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000253989171	717169582	/nfs/dbraw/zinc/16/95/82/717169582.db2.gz	YBCNXCRZPWQOBR-SQOOSTIKSA-N	1	0	360.474	2.233	1	5		FEBFRO
CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000002040948	210377222	/nfs/dbraw/zinc/37/72/22/210377222.db2.gz	YBCNXCRZPWQOBR-UVJKLDLFSA-N	1	0	360.474	2.233	1	5		FEBFRO
CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@H]5O)[C@H](CC)[C@H]2O	ZINC000008214444	717106849	/nfs/dbraw/zinc/10/68/49/717106849.db2.gz	UAUHEPXILIZYCU-PMRJJOIMSA-N	1	0	369.529	2.479	1	5	in-man	FEBFRO
COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2(C)C[C@H]([C@@H](C)O)[C@@H]1C[C@@H]32	ZINC000085663290	717137052	/nfs/dbraw/zinc/13/70/52/717137052.db2.gz	MWWSQCMVKUHOFF-HJTBXTJPSA-O	1	0	355.458	2.026	1	5		FEBFRO
NC(=[NH2+])SCc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000169315853	206251199	/nfs/dbraw/zinc/25/11/99/206251199.db2.gz	YJDGXOYBCMVMFI-UHFFFAOYSA-N	1	0	367.408	2.489	1	5		FEBFRO
COCCNc1cc2c(cnc3cc(OCCOC)c(OC)cc32)c(N)[nH+]1	ZINC000045260265	205119421	/nfs/dbraw/zinc/11/94/21/205119421.db2.gz	AZABWVYKNQPYTM-UHFFFAOYSA-N	1	0	372.425	2.457	1	5		FEBFRO
COc1cc2c(cc1O)[C@]1(Cc3ccc4c(c3[C@H]1O)OCO4)[N+](C)(C)CC2	ZINC000015219626	717111424	/nfs/dbraw/zinc/11/14/24/717111424.db2.gz	KPRRRNIGFQZOTJ-RTWAWAEBSA-O	1	0	370.425	2.247	1	5		FEBFRO
CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000100519324	717143621	/nfs/dbraw/zinc/14/36/21/717143621.db2.gz	YBCNXCRZPWQOBR-MMKSLTKBSA-N	1	0	360.474	2.233	1	5	in-man	FEBFRO
COc1ccc2c(c1)c(O)c1c3c(ncn32)CC[C@@H]1[NH2+]CC[N+](C)(C)[O-]	ZINC000095920599	717140582	/nfs/dbraw/zinc/14/05/82/717140582.db2.gz	VTPADFJSUDVABF-AWEZNQCLSA-O	1	0	357.434	2.244	1	5	in-vitro	FEBFRO
CCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000100513556	717143586	/nfs/dbraw/zinc/14/35/86/717143586.db2.gz	YBCNXCRZPWQOBR-UIHBSQPNSA-N	1	0	360.474	2.233	2	5		FEBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1)C2	ZINC000044352666	208313243	/nfs/dbraw/zinc/31/32/43/208313243.db2.gz	OWKPAFONRAJFPD-JTQLQIEISA-N	1	0	358.276	2.241	1	5		FEBFRO
CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000002040947	206899513	/nfs/dbraw/zinc/89/95/13/206899513.db2.gz	YBCNXCRZPWQOBR-MIPFZEOLSA-N	1	0	360.474	2.233	1	5		FEBFRO
CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000013118370	717106809	/nfs/dbraw/zinc/10/68/09/717106809.db2.gz	YBCNXCRZPWQOBR-MWGADRMYSA-N	1	0	360.474	2.233	1	5		FEBFRO
CCCC[N@@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000306122706	553748118	/nfs/dbraw/zinc/74/81/18/553748118.db2.gz	YBCNXCRZPWQOBR-IURQCIJFSA-N	1	0	360.474	2.233	2	5		FEBFRO
CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@H]3[C@H]5O)[C@H](CC)[C@H]2O	ZINC000100186241	717142604	/nfs/dbraw/zinc/14/26/04/717142604.db2.gz	UAUHEPXILIZYCU-GSPNQRMKSA-N	1	0	369.529	2.479	1	5	in-man	FEBFRO
CCCC[N@+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000253989168	717169590	/nfs/dbraw/zinc/16/95/90/717169590.db2.gz	YBCNXCRZPWQOBR-NBXYSOCGSA-N	1	0	360.474	2.233	1	5		FEBFRO
N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21	ZINC000026742828	211451837	/nfs/dbraw/zinc/45/18/37/211451837.db2.gz	LNNBQKUBVNOGDP-UHFFFAOYSA-N	1	0	359.312	2.409	1	5		FEBFRO
C[NH+](C)CCNC(=O)c1cccc2ncc(-c3ccc([N+](=O)[O-])cc3)nc21	ZINC000013586907	211040628	/nfs/dbraw/zinc/04/06/28/211040628.db2.gz	XKYFCUBPMYRCLN-UHFFFAOYSA-N	1	0	365.393	2.496	1	5		FEBFRO
CCCC[N@@+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000253989164	717169413	/nfs/dbraw/zinc/16/94/13/717169413.db2.gz	YBCNXCRZPWQOBR-HCIXZRCRSA-N	1	0	360.474	2.233	1	5		FEBFRO
C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N[C@]32CC[C@@H]1[C@]4(CO)C(=O)OC	ZINC000095817137	717140229	/nfs/dbraw/zinc/14/02/29/717140229.db2.gz	FYFJKVNWEOWJJQ-PYYKTUSBSA-N	1	0	369.485	2.418	1	5		FEBFRO