smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(=O)c(CCNc2cc(F)c(F)cc2[N+](=O)[O-])c(N)[nH]1	ZINC000029246271	202183723	/nfs/dbraw/zinc/18/37/23/202183723.db2.gz	OQFZBIBWLZFXAQ-UHFFFAOYSA-N	0	0	326.263	0.775	1	5		ECBFRN
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000169353648	206553599	/nfs/dbraw/zinc/55/35/99/206553599.db2.gz	FYEDQCOZVODQFT-NEPJUHHUSA-N	0	0	348.315	0.437	1	5		ECBFRN
NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+](=O)[O-])c1	ZINC000103290176	204072726	/nfs/dbraw/zinc/07/27/26/204072726.db2.gz	QXMCVZVPPBSJEO-UHFFFAOYSA-N	0	0	325.306	0.077	1	5		ECBFRN
CO[C@H]1O[C@@H]2CCN3C(=O)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]1[C@@H]23	ZINC000006002034	210574176	/nfs/dbraw/zinc/57/41/76/210574176.db2.gz	SUBQCFNTFGFEFN-MXOJCPGVSA-N	0	0	348.311	0.722	1	5		ECBFRN
CC(C)C[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O	ZINC000014724069	560225138	/nfs/dbraw/zinc/22/51/38/560225138.db2.gz	DRJLBGBNAVDWDI-HLLMZBCASA-N	0	0	329.393	0.075	1	5	biogenic,in-vitro	ECBFRN
Cc1c(=O)[nH]c(=O)n(OCCO)c1Sc1cccc([N+](=O)[O-])c1	ZINC000098084586	219080919	/nfs/dbraw/zinc/08/09/19/219080919.db2.gz	MRMUTTUDIDYYNY-UHFFFAOYSA-N	0	0	339.329	0.325	1	5		ECBFRN
CC(=O)OC[C@H]1O[C@H](n2ccnc2[N+](=O)[O-])C=C[C@@H]1OC(C)=O	ZINC000026485943	212522268	/nfs/dbraw/zinc/52/22/68/212522268.db2.gz	VTVBDACELZOJQM-TUAOUCFPSA-N	0	0	325.277	0.740	1	5		ECBFRN
CC(=O)NC[C@@H]1CN(c2ccc([S@@](C)=O)c([N+](=O)[O-])c2)C(=O)O1	ZINC000040631464	213360843	/nfs/dbraw/zinc/36/08/43/213360843.db2.gz	IAGIPBQEKYOJDD-WYVULQQZSA-N	0	0	341.345	0.794	1	5		ECBFRN
COC[C@H](O)Cn1cnc([N+](=O)[O-])c1I	ZINC000028089274	212599730	/nfs/dbraw/zinc/59/97/30/212599730.db2.gz	GKXTXCVPQAQANT-RXMQYKEDSA-N	0	0	327.078	0.403	1	5		ECBFRN
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005848926	210547029	/nfs/dbraw/zinc/54/70/29/210547029.db2.gz	OZONEKRLBNENJU-KCJUWKMLSA-N	0	0	339.260	0.251	1	5		ECBFRN
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C	ZINC000004768940	717098277	/nfs/dbraw/zinc/09/82/77/717098277.db2.gz	QSTHEUSPIBEICI-MCAMCBDESA-N	0	0	329.393	0.339	1	5		ECBFRN
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC[C@@H]12)C(C)(C)O	ZINC000015211068	717111088	/nfs/dbraw/zinc/11/10/88/717111088.db2.gz	HBLMREVMAXBIKQ-DYLCFMGLSA-N	0	0	329.393	0.484	1	5		ECBFRN
O=C([O-])C1CC[NH+](Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1	ZINC000027747262	581102141	/nfs/dbraw/zinc/10/21/41/581102141.db2.gz	QWVJPVQYHMVDBA-UHFFFAOYSA-N	0	0	348.315	0.421	1	5		ECBFRN
CO[C@H]1[C@H](O)C2=CC[N+]3([O-])Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5	ZINC000238771414	717162975	/nfs/dbraw/zinc/16/29/75/717162975.db2.gz	XCWJDLNWWYNJGP-KRTQVOFJSA-N	0	0	333.340	0.386	1	5		ECBFRN
CO[C@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C	ZINC000145373887	717153043	/nfs/dbraw/zinc/15/30/43/717153043.db2.gz	QSTHEUSPIBEICI-WRHXGLHUSA-N	0	0	329.393	0.339	1	5		ECBFRN
CC(=O)OC[C@H]1OC=C[C@H](n2ccnc2[N+](=O)[O-])[C@@H]1OC(C)=O	ZINC000026404758	212519256	/nfs/dbraw/zinc/51/92/56/212519256.db2.gz	DEVANSAYZNWCDM-TUAOUCFPSA-N	0	0	325.277	0.740	1	5		ECBFRN
Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)CC2)s1	ZINC000040836676	213393048	/nfs/dbraw/zinc/39/30/48/213393048.db2.gz	SBHUAHIIUUSHEN-UHFFFAOYSA-N	0	0	328.379	0.416	1	5		ECBFRN
CC(=O)NC[C@@H]1CN(c2ccc([S@](C)=O)c([N+](=O)[O-])c2)C(=O)O1	ZINC000040631461	213361185	/nfs/dbraw/zinc/36/11/85/213361185.db2.gz	IAGIPBQEKYOJDD-DJNLSKAYSA-N	0	0	341.345	0.794	1	5		ECBFRN
CC(C)C[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@@H](C)O	ZINC000014724071	717110903	/nfs/dbraw/zinc/11/09/03/717110903.db2.gz	DRJLBGBNAVDWDI-AVOODALSSA-N	0	0	329.393	0.075	1	5		ECBFRN
Cn1c2[nH]c(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c(=O)n(C)c1=O	ZINC000100913822	219110815	/nfs/dbraw/zinc/11/08/15/219110815.db2.gz	LRJOJEXAXGXRBD-UHFFFAOYSA-N	0	0	346.259	0.444	1	5		ECBFRN
CCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000033822426	717121878	/nfs/dbraw/zinc/12/18/78/717121878.db2.gz	YOLSCEBOFNSEKU-LLVKDONJSA-O	0	0	328.322	0.530	1	5		ECBFRN
CCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000038791434	717126195	/nfs/dbraw/zinc/12/61/95/717126195.db2.gz	AXIALKQETDKBNO-LLVKDONJSA-O	0	0	328.322	0.530	1	5		ECBFRN
CC(C)C[C@@](O)(C(=O)OC[C@H]1CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O	ZINC000035906181	717125043	/nfs/dbraw/zinc/12/50/43/717125043.db2.gz	KNPVEHMFXOGZAL-HJIUQIPCSA-N	0	0	331.409	0.155	1	5		ECBFRN
CC(=O)OC[C@H]1OC=C[C@@H](n2ccnc2[N+](=O)[O-])[C@@H]1OC(C)=O	ZINC000026404753	212519260	/nfs/dbraw/zinc/51/92/60/212519260.db2.gz	DEVANSAYZNWCDM-UTUOFQBUSA-N	0	0	325.277	0.740	1	5		ECBFRN
CC(=O)OC[C@@H]1OC=C[C@@H](n2ccnc2[N+](=O)[O-])[C@@H]1OC(C)=O	ZINC000026404750	202142554	/nfs/dbraw/zinc/14/25/54/202142554.db2.gz	DEVANSAYZNWCDM-WOPDTQHZSA-N	0	0	325.277	0.740	1	5		ECBFRN
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1N=C1NCCN1	ZINC000073313126	203264196	/nfs/dbraw/zinc/26/41/96/203264196.db2.gz	WMRNTLXXDVRKAM-UHFFFAOYSA-N	0	0	325.284	0.808	1	5		ECBFRN
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000169353646	206554429	/nfs/dbraw/zinc/55/44/29/206554429.db2.gz	FYEDQCOZVODQFT-VXGBXAGGSA-N	0	0	348.315	0.437	1	5		ECBFRN
CCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000038791436	717126103	/nfs/dbraw/zinc/12/61/03/717126103.db2.gz	FUNVSMBQMVEBQX-GFCCVEGCSA-O	0	0	342.349	0.921	1	5		ECBFRN
COC(=O)C(C)(C)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12	ZINC000026569809	202144940	/nfs/dbraw/zinc/14/49/40/202144940.db2.gz	HKAJYMQIHJMPTP-UHFFFAOYSA-N	0	0	336.304	0.166	1	5		ECBFRN
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@H]12)C(C)C	ZINC000005442717	717099382	/nfs/dbraw/zinc/09/93/82/717099382.db2.gz	QSTHEUSPIBEICI-ZYMKNTQZSA-N	0	0	329.393	0.339	1	5		ECBFRN
CC(=O)NC[C@H]1CN(c2ccc([S@](C)=O)c([N+](=O)[O-])c2)C(=O)O1	ZINC000040631462	213360705	/nfs/dbraw/zinc/36/07/05/213360705.db2.gz	IAGIPBQEKYOJDD-SDWAUSNYSA-N	0	0	341.345	0.794	1	5		ECBFRN
CC(C)C[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O	ZINC000014724075	717110733	/nfs/dbraw/zinc/11/07/33/717110733.db2.gz	DRJLBGBNAVDWDI-XLRYDDMQSA-N	0	0	329.393	0.075	1	5		ECBFRN
O=C(NCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cnccn1	ZINC000034809482	132388264	/nfs/dbraw/zinc/38/82/64/132388264.db2.gz	QPHXSESUBPTLRU-UHFFFAOYSA-N	0	0	342.359	0.894	1	5		ECBFRN
O=C([O-])C1CC[NH+](Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)CC1	ZINC000000006998	581102131	/nfs/dbraw/zinc/10/21/31/581102131.db2.gz	WIWBGWRWQPAKBS-UHFFFAOYSA-N	0	0	348.315	0.421	1	5		ECBFRN
CC(=O)NC[C@H]1CN(c2ccc([S@@](C)=O)c([N+](=O)[O-])c2)C(=O)O1	ZINC000040631466	213361509	/nfs/dbraw/zinc/36/15/09/213361509.db2.gz	IAGIPBQEKYOJDD-VCGICTTQSA-N	0	0	341.345	0.794	1	5		ECBFRN
NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1	ZINC000103290169	219284802	/nfs/dbraw/zinc/28/48/02/219284802.db2.gz	HUFRGRVXHRXCPC-UHFFFAOYSA-N	0	0	325.306	0.077	1	5		ECBFRN
Cc1ncc([N+](=O)[O-])n1CCNC(=O)Cn1c(C)ncc1[N+](=O)[O-]	ZINC000012971191	211494458	/nfs/dbraw/zinc/49/44/58/211494458.db2.gz	KMCIIMXLGQMJCT-UHFFFAOYSA-N	0	0	337.296	0.329	1	5		ECBFRN
O=[N+]([O-])c1ccc(CNS(=O)(=O)CCN2CCOCC2)cc1	ZINC000103249038	219275715	/nfs/dbraw/zinc/27/57/15/219275715.db2.gz	GKIQWIZORBWJDS-UHFFFAOYSA-N	0	0	329.378	0.346	1	5		ECBFRN
NS(=O)(=O)c1ccc(-n2nnnc2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000073311331	216376971	/nfs/dbraw/zinc/37/69/71/216376971.db2.gz	SXCBTQDADLVWED-UHFFFAOYSA-N	0	0	346.328	0.885	1	5		ECBFRN
COc1cc2c(cc1OC)[C@H]1[C@H]3[C@@]4(CC[N+]3([O-])C2)O[C@H]4[C@H](OC)[C@H]1O	ZINC000238786283	717163748	/nfs/dbraw/zinc/16/37/48/717163748.db2.gz	RXUCKNDISMIWQP-ZWWYESPZSA-N	0	0	349.383	0.915	1	5		ECBFRN
CCOC(=O)Cn1c(SC)nc2nc3ccccc3[n+]([O-])c2c1=O	ZINC000101160707	219117619	/nfs/dbraw/zinc/11/76/19/219117619.db2.gz	ZONOUGFGLZCCGD-UHFFFAOYSA-N	0	0	346.368	0.863	1	5		ECBFRN
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000169353652	528048343	/nfs/dbraw/zinc/04/83/43/528048343.db2.gz	UMLUHJGTEWXVLG-NEPJUHHUSA-N	0	0	348.315	0.437	1	5		ECBFRN
Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCS(=O)(=O)CC2)s1	ZINC000040380781	213294373	/nfs/dbraw/zinc/29/43/73/213294373.db2.gz	LJZYAGHPVJFVAQ-UHFFFAOYSA-N	0	0	344.378	0.082	1	5		ECBFRN
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000169353651	527815733	/nfs/dbraw/zinc/81/57/33/527815733.db2.gz	UMLUHJGTEWXVLG-RYUDHWBXSA-N	0	0	348.315	0.437	1	5		ECBFRN
CC(C)C[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)[C@H](C)O	ZINC000014724073	290953287	/nfs/dbraw/zinc/95/32/87/290953287.db2.gz	DRJLBGBNAVDWDI-GVOYHRGRSA-N	0	0	329.393	0.075	1	5	biogenic,in-vitro	ECBFRN