smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000154588454	508815057	/nfs/dbraw/zinc/81/50/57/508815057.db2.gz	JNKHRGHCIZLPPH-HNNXBMFYSA-N	2	1	357.414	2.593	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000154588454	508815060	/nfs/dbraw/zinc/81/50/60/508815060.db2.gz	JNKHRGHCIZLPPH-HNNXBMFYSA-N	2	1	357.414	2.593	10	5		FFBEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000172020938	510502784	/nfs/dbraw/zinc/50/27/84/510502784.db2.gz	UMHLEINBFIVVCT-CYBMUJFWSA-N	2	1	355.866	2.773	10	5		FFBEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000178015587	510377920	/nfs/dbraw/zinc/37/79/20/510377920.db2.gz	JKIQQTSUUYKKSL-CYBMUJFWSA-N	2	1	355.866	2.773	10	5		FFBEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000182140578	510778789	/nfs/dbraw/zinc/77/87/89/510778789.db2.gz	DMKYSAWZBBQXBY-ZDUSSCGKSA-N	2	1	355.866	2.773	10	5		FFBEMP
C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC(CC(=O)N2CC[NH+](C)CC2)CC1	ZINC000109790101	507987483	/nfs/dbraw/zinc/98/74/83/507987483.db2.gz	QLDULTDBWMMBFT-MRXNPFEDSA-N	2	1	374.485	2.532	10	5		FFBEMP
Cc1cccc(NC[C@H]2CC[N@H+](C[C@@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000246342712	510438288	/nfs/dbraw/zinc/43/82/88/510438288.db2.gz	UZMIVVVMHDASLZ-CRAIPNDOSA-N	2	1	356.426	2.766	10	5		FFBEMP
Cc1cccc(NC[C@H]2CC[N@@H+](C[C@@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000246342712	510438295	/nfs/dbraw/zinc/43/82/95/510438295.db2.gz	UZMIVVVMHDASLZ-CRAIPNDOSA-N	2	1	356.426	2.766	10	5		FFBEMP
Cc1ccc(Sc2ccc(C[NH2+]C[C@@H]3C[NH2+]C[C@@H]3O)cc2[N+](=O)[O-])cc1	ZINC000263203979	510610621	/nfs/dbraw/zinc/61/06/21/510610621.db2.gz	JMAKDRGKQWCFLN-QAPCUYQASA-N	2	1	373.478	2.724	10	5		FFBEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000172179227	510585720	/nfs/dbraw/zinc/58/57/20/510585720.db2.gz	PAIVFPJTOVJCIH-ZDUSSCGKSA-N	2	1	355.866	2.773	10	5		FFBEMP
O=C1[C@@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000109132317	507941639	/nfs/dbraw/zinc/94/16/39/507941639.db2.gz	WCZNRJXQYOAHPB-IBGZPJMESA-N	2	1	372.469	2.508	10	5		FFBEMP
Cc1ccc(Sc2ccc(C[NH2+]C[C@@H]3C[NH2+]C[C@H]3O)cc2[N+](=O)[O-])cc1	ZINC000263203977	510610567	/nfs/dbraw/zinc/61/05/67/510610567.db2.gz	JMAKDRGKQWCFLN-CRAIPNDOSA-N	2	1	373.478	2.724	10	5		FFBEMP
Cc1nccn1C[C@@H]1CCC[N@@H+]1[C@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000245957167	510227732	/nfs/dbraw/zinc/22/77/32/510227732.db2.gz	QYNATXINNUKYHK-ZBFHGGJFSA-N	2	1	371.441	2.900	10	5		FFBEMP
COc1ccc(OCC[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2C)c([N+](=O)[O-])c1	ZINC000178302429	510535872	/nfs/dbraw/zinc/53/58/72/510535872.db2.gz	DQXXVLUIIBYVLM-OAHLLOKOSA-N	2	1	360.414	2.652	10	5		FFBEMP
COc1ccc(OCC[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2C)c([N+](=O)[O-])c1	ZINC000178302429	510535877	/nfs/dbraw/zinc/53/58/77/510535877.db2.gz	DQXXVLUIIBYVLM-OAHLLOKOSA-N	2	1	360.414	2.652	10	5		FFBEMP
COc1ccc(CN2CC[C@H](C[N@@H+](C)Cc3cccnc3)C2)cc1[N+](=O)[O-]	ZINC000190490186	510160641	/nfs/dbraw/zinc/16/06/41/510160641.db2.gz	ZJEIFHQOXXOZOX-GOSISDBHSA-N	2	1	370.453	2.952	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000178755044	510756280	/nfs/dbraw/zinc/75/62/80/510756280.db2.gz	VAHHTIXUTOGQJQ-QGZVFWFLSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000178755044	510756288	/nfs/dbraw/zinc/75/62/88/510756288.db2.gz	VAHHTIXUTOGQJQ-QGZVFWFLSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1cccc(NC[C@@H]2CC[N@H+](C[C@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000137021193	508732701	/nfs/dbraw/zinc/73/27/01/508732701.db2.gz	UZMIVVVMHDASLZ-YJBOKZPZSA-N	2	1	356.426	2.766	10	5		FFBEMP
Cc1cccc(NC[C@@H]2CC[N@@H+](C[C@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000137021193	508732704	/nfs/dbraw/zinc/73/27/04/508732704.db2.gz	UZMIVVVMHDASLZ-YJBOKZPZSA-N	2	1	356.426	2.766	10	5		FFBEMP
CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1	ZINC000179160797	509296913	/nfs/dbraw/zinc/29/69/13/509296913.db2.gz	CVKGORLXUDKPFK-MRXNPFEDSA-N	2	1	371.441	2.631	10	5		FFBEMP
COc1ccc(OCC[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2C)c([N+](=O)[O-])c1	ZINC000178302415	510535299	/nfs/dbraw/zinc/53/52/99/510535299.db2.gz	DQXXVLUIIBYVLM-HNNXBMFYSA-N	2	1	360.414	2.652	10	5		FFBEMP
COc1ccc(OCC[N@H+]2CCC[C@H]2Cn2cc[nH+]c2C)c([N+](=O)[O-])c1	ZINC000178302415	510535305	/nfs/dbraw/zinc/53/53/05/510535305.db2.gz	DQXXVLUIIBYVLM-HNNXBMFYSA-N	2	1	360.414	2.652	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000154588568	508815280	/nfs/dbraw/zinc/81/52/80/508815280.db2.gz	JNKHRGHCIZLPPH-OAHLLOKOSA-N	2	1	357.414	2.593	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000154588568	508815284	/nfs/dbraw/zinc/81/52/84/508815284.db2.gz	JNKHRGHCIZLPPH-OAHLLOKOSA-N	2	1	357.414	2.593	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCC(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000178753446	510754599	/nfs/dbraw/zinc/75/45/99/510754599.db2.gz	LWLCGQVKRGXLIY-MRXNPFEDSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCC(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000178753446	510754605	/nfs/dbraw/zinc/75/46/05/510754605.db2.gz	LWLCGQVKRGXLIY-MRXNPFEDSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cn1cc[nH+]c1CC1CC[NH+](CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1	ZINC000106166587	250246720	/nfs/dbraw/zinc/24/67/20/250246720.db2.gz	FKDIBMWTOKOVGV-UHFFFAOYSA-N	2	1	371.441	2.612	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000178749250	510752576	/nfs/dbraw/zinc/75/25/76/510752576.db2.gz	IQIWISLLTDAIJO-QGZVFWFLSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000178749250	510752582	/nfs/dbraw/zinc/75/25/82/510752582.db2.gz	IQIWISLLTDAIJO-QGZVFWFLSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000178755060	510755230	/nfs/dbraw/zinc/75/52/30/510755230.db2.gz	VAHHTIXUTOGQJQ-KRWDZBQOSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000178755060	510755237	/nfs/dbraw/zinc/75/52/37/510755237.db2.gz	VAHHTIXUTOGQJQ-KRWDZBQOSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1nccn1C[C@@H]1CCC[N@@H+]1[C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000245957164	510227119	/nfs/dbraw/zinc/22/71/19/510227119.db2.gz	QYNATXINNUKYHK-HOCLYGCPSA-N	2	1	371.441	2.900	10	5		FFBEMP
CN(Cc1cccnc1)C[C@@H]1CC[N@@H+](CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000195285068	510760309	/nfs/dbraw/zinc/76/03/09/510760309.db2.gz	KRGBLFBFOAPYMM-IBGZPJMESA-N	2	1	354.454	2.986	10	5		FFBEMP
Cc1cccc(NC[C@H]2CC[N@H+](C[C@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000137021231	508732809	/nfs/dbraw/zinc/73/28/09/508732809.db2.gz	UZMIVVVMHDASLZ-QAPCUYQASA-N	2	1	356.426	2.766	10	5		FFBEMP
Cc1cccc(NC[C@H]2CC[N@@H+](C[C@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000137021231	508732813	/nfs/dbraw/zinc/73/28/13/508732813.db2.gz	UZMIVVVMHDASLZ-QAPCUYQASA-N	2	1	356.426	2.766	10	5		FFBEMP
CCOc1ccc([N+](=O)[O-])cc1C[N@@H+](C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000175191532	510524084	/nfs/dbraw/zinc/52/40/84/510524084.db2.gz	QFFWXRISGSEHRV-OAHLLOKOSA-N	2	1	365.474	2.518	10	5		FFBEMP
CCOc1ccc([N+](=O)[O-])cc1C[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1	ZINC000175191555	510525094	/nfs/dbraw/zinc/52/50/94/510525094.db2.gz	QFFWXRISGSEHRV-HNNXBMFYSA-N	2	1	365.474	2.518	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154564944	508810184	/nfs/dbraw/zinc/81/01/84/508810184.db2.gz	FQEKDYCFPKIJBJ-QGZVFWFLSA-N	2	1	357.414	2.593	10	5		FFBEMP
Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154564944	508810186	/nfs/dbraw/zinc/81/01/86/508810186.db2.gz	FQEKDYCFPKIJBJ-QGZVFWFLSA-N	2	1	357.414	2.593	10	5		FFBEMP
CN(Cc1cccnc1)C[C@H]1CC[N@@H+](CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000195285083	510759668	/nfs/dbraw/zinc/75/96/68/510759668.db2.gz	KRGBLFBFOAPYMM-LJQANCHMSA-N	2	1	354.454	2.986	10	5		FFBEMP
Cn1cc[nH+]c1CC1CC[NH+](CCC(=O)Nc2ccccc2[N+](=O)[O-])CC1	ZINC000106166681	250246836	/nfs/dbraw/zinc/24/68/36/250246836.db2.gz	BFNYZOMKSSJFBH-UHFFFAOYSA-N	2	1	371.441	2.612	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154564839	508810173	/nfs/dbraw/zinc/81/01/73/508810173.db2.gz	FQEKDYCFPKIJBJ-KRWDZBQOSA-N	2	1	357.414	2.593	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154564839	508810175	/nfs/dbraw/zinc/81/01/75/508810175.db2.gz	FQEKDYCFPKIJBJ-KRWDZBQOSA-N	2	1	357.414	2.593	10	5		FFBEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000172020930	510502610	/nfs/dbraw/zinc/50/26/10/510502610.db2.gz	UMHLEINBFIVVCT-ZDUSSCGKSA-N	2	1	355.866	2.773	10	5		FFBEMP
Cc1cccc(NC[C@@H]2CC[N@H+](C[C@@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000246342720	510437350	/nfs/dbraw/zinc/43/73/50/510437350.db2.gz	UZMIVVVMHDASLZ-MAUKXSAKSA-N	2	1	356.426	2.766	10	5		FFBEMP
Cc1cccc(NC[C@@H]2CC[N@@H+](C[C@@H](O)c3cccc([N+](=O)[O-])c3)C2)[nH+]1	ZINC000246342720	510437355	/nfs/dbraw/zinc/43/73/55/510437355.db2.gz	UZMIVVVMHDASLZ-MAUKXSAKSA-N	2	1	356.426	2.766	10	5		FFBEMP
O=C1[C@H]([NH+]2CCC(C[NH+]3CCCC3)CC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000109132320	507941881	/nfs/dbraw/zinc/94/18/81/507941881.db2.gz	WCZNRJXQYOAHPB-LJQANCHMSA-N	2	1	372.469	2.508	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000178749262	510751406	/nfs/dbraw/zinc/75/14/06/510751406.db2.gz	IQIWISLLTDAIJO-KRWDZBQOSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000178749262	510751410	/nfs/dbraw/zinc/75/14/10/510751410.db2.gz	IQIWISLLTDAIJO-KRWDZBQOSA-N	2	1	371.441	2.901	10	5		FFBEMP
COc1ccc(CN2CC[C@@H](C[N@@H+](C)Cc3cccnc3)C2)cc1[N+](=O)[O-]	ZINC000190490163	510161529	/nfs/dbraw/zinc/16/15/29/510161529.db2.gz	ZJEIFHQOXXOZOX-SFHVURJKSA-N	2	1	370.453	2.952	10	5		FFBEMP
C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000178015571	510377221	/nfs/dbraw/zinc/37/72/21/510377221.db2.gz	JKIQQTSUUYKKSL-ZDUSSCGKSA-N	2	1	355.866	2.773	10	5		FFBEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000182140598	510778368	/nfs/dbraw/zinc/77/83/68/510778368.db2.gz	DMKYSAWZBBQXBY-CYBMUJFWSA-N	2	1	355.866	2.773	10	5		FFBEMP
C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC(CC(=O)N2CC[NH+](C)CC2)CC1	ZINC000109790099	507987040	/nfs/dbraw/zinc/98/70/40/507987040.db2.gz	QLDULTDBWMMBFT-INIZCTEOSA-N	2	1	374.485	2.532	10	5		FFBEMP
Cc1nccn1C[C@H]1CCC[N@@H+]1[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154542664	508805570	/nfs/dbraw/zinc/80/55/70/508805570.db2.gz	PREGGWWJPPEVLB-SUMWQHHRSA-N	2	1	357.414	2.591	10	5		FFBEMP
Cc1nccn1C[C@@H]1CCC[N@@H+]1[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000154542562	508805624	/nfs/dbraw/zinc/80/56/24/508805624.db2.gz	PREGGWWJPPEVLB-GUYCJALGSA-N	2	1	357.414	2.591	10	5		FFBEMP
C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000172179231	510586480	/nfs/dbraw/zinc/58/64/80/510586480.db2.gz	PAIVFPJTOVJCIH-CYBMUJFWSA-N	2	1	355.866	2.773	10	5		FFBEMP
Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCC([NH+]2CCCC2)CC1	ZINC000104080284	250168162	/nfs/dbraw/zinc/16/81/62/250168162.db2.gz	GYDZNCSNQKRCBT-UHFFFAOYSA-N	2	1	360.458	2.792	10	5		FFBEMP
COc1ccc(OCC[NH+]2CCC(Cc3[nH+]ccn3C)CC2)c([N+](=O)[O-])c1	ZINC000173692359	509724047	/nfs/dbraw/zinc/72/40/47/509724047.db2.gz	LPINUBKHWCICDZ-UHFFFAOYSA-N	2	1	374.441	2.670	10	5		FFBEMP
Cc1ccc(Sc2ccc(C[NH2+]C[C@H]3C[NH2+]C[C@H]3O)cc2[N+](=O)[O-])cc1	ZINC000263203978	510610744	/nfs/dbraw/zinc/61/07/44/510610744.db2.gz	JMAKDRGKQWCFLN-MAUKXSAKSA-N	2	1	373.478	2.724	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCC(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000178753457	510754204	/nfs/dbraw/zinc/75/42/04/510754204.db2.gz	LWLCGQVKRGXLIY-INIZCTEOSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCC(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000178753457	510754212	/nfs/dbraw/zinc/75/42/12/510754212.db2.gz	LWLCGQVKRGXLIY-INIZCTEOSA-N	2	1	371.441	2.901	10	5		FFBEMP
Cc1ccc(Sc2ccc(C[NH2+]C[C@H]3C[NH2+]C[C@@H]3O)cc2[N+](=O)[O-])cc1	ZINC000263203980	510610645	/nfs/dbraw/zinc/61/06/45/510610645.db2.gz	JMAKDRGKQWCFLN-YJBOKZPZSA-N	2	1	373.478	2.724	10	5		FFBEMP