smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CC2=[N+](C)CCc3cc(O)c(O)cc32)cc1O	ZINC000001559572	401708690	/nfs/dbraw/zinc/70/86/90/401708690.db2.gz	LXAJUXGUPZXGAK-UHFFFAOYSA-O	1	0	314.361	2.042	40	10		DECBRO
COC(=O)c1c(O)c(O)cc2c1CC[NH2+]C[C@H]2c1ccccc1	ZINC000138412737	355871453	/nfs/dbraw/zinc/87/14/53/355871453.db2.gz	LAXHIMODSURKFU-AWEZNQCLSA-N	1	0	313.353	2.162	40	10		DECBRO
COc1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)cc1	ZINC000001673166	401709936	/nfs/dbraw/zinc/70/99/36/401709936.db2.gz	JORBZMDJMACPKC-KZULUSFZSA-N	1	0	317.385	2.361	40	10		DECBRO
C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1	ZINC000003954348	181058710	/nfs/dbraw/zinc/05/87/10/181058710.db2.gz	GVPVDOISXSALCI-CQSZACIVSA-O	1	0	316.377	2.425	40	10	in-vitro	DECBRO
Cc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(N3CCCC3)cc1)CC2	ZINC000012222730	282007138	/nfs/dbraw/zinc/00/71/38/282007138.db2.gz	OUGXXFULJWLBCV-UHFFFAOYSA-N	1	0	324.428	2.237	40	10		DECBRO
C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	ZINC000001768063	401710666	/nfs/dbraw/zinc/71/06/66/401710666.db2.gz	IBCZJCQDLOHBPI-APPDUMDISA-N	1	0	303.358	2.058	40	10		DECBRO
COc1ccc(N2CC[NH2+][C@@H](C(=O)Nc3ccccc3)C2)cc1	ZINC000257214728	402703753	/nfs/dbraw/zinc/70/37/53/402703753.db2.gz	CNFDZPLYGSKASJ-QGZVFWFLSA-N	1	0	311.385	2.112	40	10		DECBRO
CCOc1cc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)ccc1O	ZINC000019691261	279948396	/nfs/dbraw/zinc/94/83/96/279948396.db2.gz	YKLRGISFHBOWHB-KRWDZBQOSA-N	1	0	301.342	2.437	40	10		DECBRO
COc1cc(N2CC[NH2+][C@@H]3CCCC[C@@H]32)cc(OC)c1OC	ZINC000225713994	257120892	/nfs/dbraw/zinc/12/08/92/257120892.db2.gz	KBZCKJLNPPQHBR-KGLIPLIRSA-N	1	0	306.406	2.433	40	10		DECBRO
C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1ccc(O)c(O)c1	ZINC000001768056	401710355	/nfs/dbraw/zinc/71/03/55/401710355.db2.gz	IBCZJCQDLOHBPI-GTNSWQLSSA-N	1	0	303.358	2.058	40	10		DECBRO
Cn1nc(C(F)(F)F)cc1C[NH2+]Cc1ccc(O)cc1O	ZINC000256053602	402699992	/nfs/dbraw/zinc/69/99/92/402699992.db2.gz	SBPVYLBPDKIYFO-UHFFFAOYSA-N	1	0	301.268	2.140	40	10		DECBRO
COc1cc(N2CC[NH2+][C@@H]3CCCC[C@H]32)cc(OC)c1OC	ZINC000218836158	402296509	/nfs/dbraw/zinc/29/65/09/402296509.db2.gz	KBZCKJLNPPQHBR-ZIAGYGMSSA-N	1	0	306.406	2.433	40	10		DECBRO
O=C1c2ccccc2C(=O)N1N[N+](=O)N1Cc2ccccc2C1	ZINC000104229959	534974611	/nfs/dbraw/zinc/97/46/11/534974611.db2.gz	XXZSXELWSWBBKH-UHFFFAOYSA-N	1	0	308.297	2.091	40	10		DECBRO
N#[N+]CC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000096330817	534974517	/nfs/dbraw/zinc/97/45/17/534974517.db2.gz	DLDGJOVHMQKZMI-UHFFFAOYSA-N	1	0	321.336	2.395	40	10		DECBRO
COc1cccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)c1	ZINC000001577493	353990628	/nfs/dbraw/zinc/99/06/28/353990628.db2.gz	MWQFECMIRHKTMK-KPZWWZAWSA-N	1	0	317.385	2.361	40	10		DECBRO
COc1cc(N2CC[NH2+][C@H]3CCCC[C@@H]32)cc(OC)c1OC	ZINC000225714024	262484644	/nfs/dbraw/zinc/48/46/44/262484644.db2.gz	KBZCKJLNPPQHBR-KBPBESRZSA-N	1	0	306.406	2.433	40	10		DECBRO
COc1cc(N2CC[NH2+][C@H]3CCCC[C@H]32)cc(OC)c1OC	ZINC000218836252	340498988	/nfs/dbraw/zinc/49/89/88/340498988.db2.gz	KBZCKJLNPPQHBR-UONOGXRCSA-N	1	0	306.406	2.433	40	10		DECBRO
C[N+]1(C)CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1	ZINC000001711020	401710286	/nfs/dbraw/zinc/71/02/86/401710286.db2.gz	GVPVDOISXSALCI-AWEZNQCLSA-O	1	0	316.377	2.425	40	10	in-vitro	DECBRO
Cc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc3c(c1)CCCN3C)CC2	ZINC000012145339	401780445	/nfs/dbraw/zinc/78/04/45/401780445.db2.gz	FVKDLBKHXDGSII-UHFFFAOYSA-N	1	0	324.428	2.019	40	10		DECBRO
C[C@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1ccc(O)c(O)c1	ZINC000001768060	401710348	/nfs/dbraw/zinc/71/03/48/401710348.db2.gz	IBCZJCQDLOHBPI-DIFFPNOSSA-N	1	0	303.358	2.058	40	10		DECBRO
C[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000072324448	191123323	/nfs/dbraw/zinc/12/33/23/191123323.db2.gz	MQMBPUANXYJSSL-QFBILLFUSA-N	1	0	315.461	2.192	40	10		DECBRO
C[N@@H+]1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1	ZINC000000056410	401687691	/nfs/dbraw/zinc/68/76/91/401687691.db2.gz	VHRSWCTVFBWHKE-ZDUSSCGKSA-N	1	0	301.342	2.281	40	10	in-vitro	DECBRO
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CC[NH+](C)CC1	ZINC000013372526	401799495	/nfs/dbraw/zinc/79/94/95/401799495.db2.gz	WOJACCQMFCJQGY-PTNGSMBKSA-N	1	0	318.808	2.194	40	10		DECBRO
CN1CCCc2cc(CNC(=O)[C@H]3CC[C@H](C[NH3+])CC3)ccc21	ZINC000100768860	402142612	/nfs/dbraw/zinc/14/26/12/402142612.db2.gz	IIKHLWJUMHZCLJ-FZNQNYSPSA-N	1	0	315.461	2.450	40	10		DECBRO
C[C@H](Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	ZINC000001768066	401710362	/nfs/dbraw/zinc/71/03/62/401710362.db2.gz	IBCZJCQDLOHBPI-PIGZYNQJSA-N	1	0	303.358	2.058	40	10		DECBRO
C[N@@H+]1CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1	ZINC000000056408	401687632	/nfs/dbraw/zinc/68/76/32/401687632.db2.gz	VHRSWCTVFBWHKE-CYBMUJFWSA-N	1	0	301.342	2.281	40	10	in-vitro	DECBRO
C[C@H]1C[N@@H+]2CCC[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000072324450	191122978	/nfs/dbraw/zinc/12/29/78/191122978.db2.gz	MQMBPUANXYJSSL-LPHOPBHVSA-N	1	0	315.461	2.192	40	10		DECBRO
COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)cc1	ZINC000001673165	401709748	/nfs/dbraw/zinc/70/97/48/401709748.db2.gz	JORBZMDJMACPKC-KPZWWZAWSA-N	1	0	317.385	2.361	40	10		DECBRO
CN1CCCc2cc(CNC(=O)[C@H]3CC[C@H](C[NH3+])CC3)ccc21	ZINC000257243748	402707272	/nfs/dbraw/zinc/70/72/72/402707272.db2.gz	IIKHLWJUMHZCLJ-KOMQPUFPSA-N	1	0	315.461	2.450	40	10		DECBRO
COC(=O)c1c(O)c(O)cc2c1CC[NH2+]C[C@@H]2c1ccccc1	ZINC000138412840	355871047	/nfs/dbraw/zinc/87/10/47/355871047.db2.gz	LAXHIMODSURKFU-CQSZACIVSA-N	1	0	313.353	2.162	40	10		DECBRO
COc1cc2c(cc1OC)[C@H](c1ccc(O)c(O)c1)C[NH2+]C2	ZINC000024717641	182389060	/nfs/dbraw/zinc/38/90/60/182389060.db2.gz	RQKOOXXZCUXSQS-ZDUSSCGKSA-N	1	0	301.342	2.350	40	10		DECBRO
N#[N+]CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	ZINC000080881200	534974132	/nfs/dbraw/zinc/97/41/32/534974132.db2.gz	WLGLEWHRLFWXLX-INIZCTEOSA-N	1	0	323.352	2.394	40	10		DECBRO
CN1C(=O)c2ccccc2O[C@H]2C[N@@H+](Cc3ccccc3O)C[C@H]21	ZINC000514288942	257216289	/nfs/dbraw/zinc/21/62/89/257216289.db2.gz	DKYBICQLIUXAFP-QAPCUYQASA-N	1	0	324.380	2.110	40	10	biogenic,in-vitro	DECBRO
COc1ccc([C@H]2C[NH2+]Cc3c(O)c(OC)ccc32)cc1O	ZINC000003847194	181048846	/nfs/dbraw/zinc/04/88/46/181048846.db2.gz	FNIFXZANNCKMSL-GFCCVEGCSA-N	1	0	301.342	2.350	40	10		DECBRO
COc1ccc(C[C@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1	ZINC000001673163	401709737	/nfs/dbraw/zinc/70/97/37/401709737.db2.gz	JORBZMDJMACPKC-SGTLLEGYSA-N	1	0	317.385	2.361	40	10		DECBRO
C[C@@H]1C[N@@H+]2CCC[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000072324630	191123604	/nfs/dbraw/zinc/12/36/04/191123604.db2.gz	MQMBPUANXYJSSL-APWZRJJASA-N	1	0	315.461	2.192	40	10		DECBRO
O=C1N=C(N2CCC[NH2+]CC2)S/C1=C\c1ccc(F)cc1	ZINC000041206370	190669947	/nfs/dbraw/zinc/66/99/47/190669947.db2.gz	HZCMKIHSFKEZNE-RAXLEYEMSA-N	1	0	305.378	2.091	40	10		DECBRO
COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+]CC2	ZINC000000895655	560178874	/nfs/dbraw/zinc/17/88/74/560178874.db2.gz	RHMGJTZOFARRHB-CYBMUJFWSA-N	1	0	301.342	2.242	40	10	in-vitro	DECBRO
COc1ccc(N2CC[NH2+][C@H](C(=O)Nc3ccccc3)C2)cc1	ZINC000257214727	402703914	/nfs/dbraw/zinc/70/39/14/402703914.db2.gz	CNFDZPLYGSKASJ-KRWDZBQOSA-N	1	0	311.385	2.112	40	10		DECBRO
Nc1ccc(OCCN2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000019731863	182138988	/nfs/dbraw/zinc/13/89/88/182138988.db2.gz	GLFYKMFOANURLS-UHFFFAOYSA-N	1	0	311.429	2.465	40	10		DECBRO
Cn1nc(C[NH2+]Cc2ccc(O)cc2O)cc1C(F)(F)F	ZINC000256054620	402699982	/nfs/dbraw/zinc/69/99/82/402699982.db2.gz	XAVHXBNMXKLMIP-UHFFFAOYSA-N	1	0	301.268	2.140	40	10		DECBRO
COc1cccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)c1	ZINC000001577492	353990316	/nfs/dbraw/zinc/99/03/16/353990316.db2.gz	MWQFECMIRHKTMK-XIKOKIGWSA-N	1	0	317.385	2.361	40	10		DECBRO
CCN(CC)c1ccc(C[NH2+]CCCN2CCOCC2)cc1	ZINC000006869673	401733309	/nfs/dbraw/zinc/73/33/09/401733309.db2.gz	ZAYUVQAWMUFAKO-UHFFFAOYSA-N	1	0	305.466	2.345	40	10		DECBRO
COc1ccc([C@@H]2C[NH2+]Cc3c(O)c(OC)ccc32)cc1O	ZINC000003847193	181049393	/nfs/dbraw/zinc/04/93/93/181049393.db2.gz	FNIFXZANNCKMSL-LBPRGKRZSA-N	1	0	301.342	2.350	40	10		DECBRO
COc1cc2c(cc1OC)[C@@H](c1ccc(O)c(O)c1)C[NH2+]C2	ZINC000024717645	182388854	/nfs/dbraw/zinc/38/88/54/182388854.db2.gz	RQKOOXXZCUXSQS-CYBMUJFWSA-N	1	0	301.342	2.350	40	10		DECBRO
CCN(CC)C(=O)C1CC[NH+](Cc2cccc(OC)c2O)CC1	ZINC000000785863	401702835	/nfs/dbraw/zinc/70/28/35/401702835.db2.gz	UGRQZMNNXWLZJJ-UHFFFAOYSA-N	1	0	320.433	2.481	40	10		DECBRO
COc1cccc(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(O)c2)c1	ZINC000001577494	353990480	/nfs/dbraw/zinc/99/04/80/353990480.db2.gz	MWQFECMIRHKTMK-KZULUSFZSA-N	1	0	317.385	2.361	40	10		DECBRO
C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000072324627	191123397	/nfs/dbraw/zinc/12/33/97/191123397.db2.gz	MQMBPUANXYJSSL-VQIMIIECSA-N	1	0	315.461	2.192	40	10		DECBRO
CCOc1cc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)ccc1O	ZINC000019691263	401823236	/nfs/dbraw/zinc/82/32/36/401823236.db2.gz	YKLRGISFHBOWHB-QGZVFWFLSA-N	1	0	301.342	2.437	40	10		DECBRO
Oc1ccc(C[NH2+]Cc2ccnn2CC(F)(F)F)c(O)c1	ZINC000256051977	262523224	/nfs/dbraw/zinc/52/32/24/262523224.db2.gz	LIZCBNFHNZEABN-UHFFFAOYSA-N	1	0	301.268	2.146	40	10		DECBRO
COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)cc1	ZINC000001673164	401709578	/nfs/dbraw/zinc/70/95/78/401709578.db2.gz	JORBZMDJMACPKC-XIKOKIGWSA-N	1	0	317.385	2.361	40	10		DECBRO
Oc1ccc(C[NH2+]Cc2ccn(CC(F)(F)F)n2)c(O)c1	ZINC000256054756	402699859	/nfs/dbraw/zinc/69/98/59/402699859.db2.gz	XPPVXZITBYLAMO-UHFFFAOYSA-N	1	0	301.268	2.146	40	10		DECBRO
N#[N+]CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	ZINC000080881206	539380218	/nfs/dbraw/zinc/38/02/18/539380218.db2.gz	WLGLEWHRLFWXLX-MRXNPFEDSA-N	1	0	323.352	2.394	40	10		DECBRO
COc1cccc(C[C@H](C)[NH2+]C[C@H](O)c2ccc(O)c(O)c2)c1	ZINC000001577491	353990533	/nfs/dbraw/zinc/99/05/33/353990533.db2.gz	MWQFECMIRHKTMK-SGTLLEGYSA-N	1	0	317.385	2.361	40	10		DECBRO
C[NH+](C)CCN1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S	ZINC000005375061	181235951	/nfs/dbraw/zinc/23/59/51/181235951.db2.gz	LRCIPAKTSASONU-LCYFTJDESA-N	1	0	320.439	2.262	40	10		DECBRO
COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH2+]CC2	ZINC000000895656	401703347	/nfs/dbraw/zinc/70/33/47/401703347.db2.gz	RHMGJTZOFARRHB-ZDUSSCGKSA-N	1	0	301.342	2.242	40	10	in-vitro	DECBRO