smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc2c(c1)OCO2	ZINC000408570188	570568265	/nfs/dbraw/zinc/56/82/65/570568265.db2.gz	ZTHYETIBLAHIDE-NMTPAWJOSA-N	1	2	367.361	1.984	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc2c(c1)OCO2	ZINC000408570188	570568269	/nfs/dbraw/zinc/56/82/69/570568269.db2.gz	ZTHYETIBLAHIDE-NMTPAWJOSA-N	1	2	367.361	1.984	40	5		FDBBLO
CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000010339370	206279890	/nfs/dbraw/zinc/27/98/90/206279890.db2.gz	NOPCDKGUEFMTMQ-CABCVRRESA-N	1	2	374.397	1.787	40	5		FDBBLO
C[C@H]([C@@H](c1ccccc1)[C@@H]1CC[C@@](C(N)=O)([NH+]2CCOCC2)C1)[N+](=O)[O-]	ZINC000034807049	519598383	/nfs/dbraw/zinc/59/83/83/519598383.db2.gz	XHPZVUCNLRFGTA-VYCZESIESA-N	1	2	361.442	1.792	40	5		FDBBLO
CC(C)n1ccc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3cc2c1=O	ZINC000038829417	208205120	/nfs/dbraw/zinc/20/51/20/208205120.db2.gz	DXPTVSGGGHDXIU-UHFFFAOYSA-N	1	2	368.437	1.625	40	5		FDBBLO
CCn1ccc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3cc2c1=O	ZINC000038828925	208205605	/nfs/dbraw/zinc/20/56/05/208205605.db2.gz	OASHUKXQMQOYKK-UHFFFAOYSA-N	1	2	354.410	1.064	40	5		FDBBLO
COc1ccc(Nc2cc(C3CC3)[nH+]c(N[C@H](C)CO)n2)c([N+](=O)[O-])c1	ZINC000328962105	571326489	/nfs/dbraw/zinc/32/64/89/571326489.db2.gz	BHMVVUWQVFTXHQ-SNVBAGLBSA-N	1	2	359.386	1.651	40	5		FDBBLO
C[C@@H]([C@@H](c1ccccc1)[C@@H]1CC[C@@](C(N)=O)([NH+]2CCOCC2)C1)[N+](=O)[O-]	ZINC000034807048	519597003	/nfs/dbraw/zinc/59/70/03/519597003.db2.gz	XHPZVUCNLRFGTA-LKCYJCQHSA-N	1	2	361.442	1.792	40	5		FDBBLO
Nc1nonc1OCC[NH+]1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000408723336	570573654	/nfs/dbraw/zinc/57/36/54/570573654.db2.gz	RMLIYPXOADEOGS-UHFFFAOYSA-N	1	2	368.781	1.414	40	5		FDBBLO
O=c1c2cc3c(ccn(C4CC4)c3=O)nc2ccn1CC[NH+]1CCOCC1	ZINC000038829395	519635998	/nfs/dbraw/zinc/63/59/98/519635998.db2.gz	IXOLOUFTLWZOPQ-UHFFFAOYSA-N	1	2	366.421	1.379	40	5		FDBBLO
COc1ccc(Nc2cc(C3CC3)[nH+]c(NCCCO)n2)c([N+](=O)[O-])c1	ZINC000328964505	210127535	/nfs/dbraw/zinc/12/75/35/210127535.db2.gz	BUUCFTJOQPRHLH-UHFFFAOYSA-N	1	2	359.386	1.653	40	5		FDBBLO
C[NH+](C)CCCn1c2cc(Cl)c(Cl)cc2nc2c(=O)[nH]c(=O)nc1-2	ZINC000001676956	210365287	/nfs/dbraw/zinc/36/52/87/210365287.db2.gz	TWPTVYXSYKOUEE-UHFFFAOYSA-N	1	2	368.224	1.843	40	5		FDBBLO
O=[N+]([O-])c1cccc(CNc2cc(-c3ccccc3)[nH+]c(NCCO)n2)c1	ZINC000328978324	210129211	/nfs/dbraw/zinc/12/92/11/210129211.db2.gz	FXPNGBUXOQBXGW-UHFFFAOYSA-N	1	2	365.393	1.912	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@H+](C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000246567040	536982368	/nfs/dbraw/zinc/98/23/68/536982368.db2.gz	XCEVYIGIRPGYRB-JKSUJKDBSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@@H+](C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000246567040	536982370	/nfs/dbraw/zinc/98/23/70/536982370.db2.gz	XCEVYIGIRPGYRB-JKSUJKDBSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(CNc2cc(-c3ccccc3)[nH+]c(NCCO)n2)cc1	ZINC000329062228	210135107	/nfs/dbraw/zinc/13/51/07/210135107.db2.gz	WVXXAUZJQUESBX-UHFFFAOYSA-N	1	2	365.393	1.912	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[NH+]2CCOCCOCCOCCOCC2)cc1	ZINC000057448088	221088588	/nfs/dbraw/zinc/08/85/88/221088588.db2.gz	LUYWKYROLNYMKY-UHFFFAOYSA-N	1	2	354.403	1.477	40	5		FDBBLO
CCOC(=O)c1cc([N+](=O)[O-])c(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1	ZINC000026508851	132375129	/nfs/dbraw/zinc/37/51/29/132375129.db2.gz	HYBHKSYHGLMAKS-UHFFFAOYSA-N	1	2	352.347	1.822	40	5		FDBBLO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1	ZINC000004498691	518301724	/nfs/dbraw/zinc/30/17/24/518301724.db2.gz	YMNBQOIOLMWHDM-UHFFFAOYSA-N	1	2	354.432	1.131	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	ZINC000408570189	570568456	/nfs/dbraw/zinc/56/84/56/570568456.db2.gz	ZTHYETIBLAHIDE-NRGOMDOESA-N	1	2	367.361	1.984	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	ZINC000408570189	570568460	/nfs/dbraw/zinc/56/84/60/570568460.db2.gz	ZTHYETIBLAHIDE-NRGOMDOESA-N	1	2	367.361	1.984	40	5		FDBBLO
CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000010339371	518533523	/nfs/dbraw/zinc/53/35/23/518533523.db2.gz	NOPCDKGUEFMTMQ-GJZGRUSLSA-N	1	2	374.397	1.787	40	5		FDBBLO
C[C@@H]([C@H](c1ccccc1)[C@@H]1CC[C@@](C(N)=O)([NH+]2CCOCC2)C1)[N+](=O)[O-]	ZINC000034807051	519597852	/nfs/dbraw/zinc/59/78/52/519597852.db2.gz	XHPZVUCNLRFGTA-KNIMUDFMSA-N	1	2	361.442	1.792	40	5		FDBBLO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3[nH]cc[nH+]3)n2)c1	ZINC000015674881	220158962	/nfs/dbraw/zinc/15/89/62/220158962.db2.gz	CNRAMJYTJBNAJO-OLZOCXBDSA-N	1	2	356.342	1.676	40	5	biogenic,in-vitro	FDBBLO
O=[N+]([O-])c1ccc(C[N@H+](C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000070980020	172038066	/nfs/dbraw/zinc/03/80/66/172038066.db2.gz	XCEVYIGIRPGYRB-HZPDHXFCSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@@H+](C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000070980020	172038067	/nfs/dbraw/zinc/03/80/67/172038067.db2.gz	XCEVYIGIRPGYRB-HZPDHXFCSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(CNc2cc(-c3cccnc3)[nH+]c(NCCO)n2)cc1	ZINC000329010874	571326598	/nfs/dbraw/zinc/32/65/98/571326598.db2.gz	MCWGYAJSLGCBIT-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
NC(=O)C1CC[NH+](CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1	ZINC000009067066	204353542	/nfs/dbraw/zinc/35/35/42/204353542.db2.gz	KKFQAURRAKPJIO-UHFFFAOYSA-N	1	2	363.399	1.340	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	ZINC000408570129	570568476	/nfs/dbraw/zinc/56/84/76/570568476.db2.gz	ZTHYETIBLAHIDE-JSECANHTSA-N	1	2	367.361	1.984	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	ZINC000408570129	570568479	/nfs/dbraw/zinc/56/84/79/570568479.db2.gz	ZTHYETIBLAHIDE-JSECANHTSA-N	1	2	367.361	1.984	40	5		FDBBLO
O=[N+]([O-])c1ccccc1CNc1cc(-c2ccccc2)[nH+]c(NCCO)n1	ZINC000329071092	571326650	/nfs/dbraw/zinc/32/66/50/571326650.db2.gz	ZNAJSIRIWFDZIQ-UHFFFAOYSA-N	1	2	365.393	1.912	40	5		FDBBLO
O=C(c1cc([N+](=O)[O-])n[nH]1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000020493950	518850446	/nfs/dbraw/zinc/85/04/46/518850446.db2.gz	IGFDCFPEZLXAEW-UHFFFAOYSA-N	1	2	359.342	1.005	40	5		FDBBLO
COc1ccc(Nc2cc(C3CC3)[nH+]c(N[C@@H](C)CO)n2)c([N+](=O)[O-])c1	ZINC000328962104	571326429	/nfs/dbraw/zinc/32/64/29/571326429.db2.gz	BHMVVUWQVFTXHQ-JTQLQIEISA-N	1	2	359.386	1.651	40	5		FDBBLO
CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000010339373	518534291	/nfs/dbraw/zinc/53/42/91/518534291.db2.gz	NOPCDKGUEFMTMQ-LSDHHAIUSA-N	1	2	374.397	1.787	40	5		FDBBLO
O=[N+]([O-])c1cccc(CNc2cc(-c3cccnc3)[nH+]c(NCCO)n2)c1	ZINC000329072537	571326640	/nfs/dbraw/zinc/32/66/40/571326640.db2.gz	ZZAYYYBKTGXQAS-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@H+](C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000070980018	172037916	/nfs/dbraw/zinc/03/79/16/172037916.db2.gz	XCEVYIGIRPGYRB-CVEARBPZSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@@H+](C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000070980018	172037919	/nfs/dbraw/zinc/03/79/19/172037919.db2.gz	XCEVYIGIRPGYRB-CVEARBPZSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=C1C[C@@H]([NH+]2CCC3(CC2)OCCO3)C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000013636694	518664298	/nfs/dbraw/zinc/66/42/98/518664298.db2.gz	GIUUONQTNPJMMO-CQSZACIVSA-N	1	2	361.354	1.066	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc2c(c1)OCO2	ZINC000408570190	570568224	/nfs/dbraw/zinc/56/82/24/570568224.db2.gz	ZTHYETIBLAHIDE-WIWXSTTASA-N	1	2	367.361	1.984	40	5		FDBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc2c(c1)OCO2	ZINC000408570190	570568227	/nfs/dbraw/zinc/56/82/27/570568227.db2.gz	ZTHYETIBLAHIDE-WIWXSTTASA-N	1	2	367.361	1.984	40	5		FDBBLO
O=C1C[C@H]([NH+]2CCC3(CC2)OCCO3)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000017946082	518788785	/nfs/dbraw/zinc/78/87/85/518788785.db2.gz	RCNFPZBEFIRCHV-AWEZNQCLSA-N	1	2	361.354	1.066	40	5		FDBBLO
O=[N+]([O-])c1cccc(CNc2cc(-c3ccncc3)[nH+]c(NCCO)n2)c1	ZINC000328985259	571326511	/nfs/dbraw/zinc/32/65/11/571326511.db2.gz	HROIHDJAVYJHLZ-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
C[C@H]([C@H](c1ccccc1)[C@@H]1CC[C@@](C(N)=O)([NH+]2CCOCC2)C1)[N+](=O)[O-]	ZINC000034807053	208111495	/nfs/dbraw/zinc/11/14/95/208111495.db2.gz	XHPZVUCNLRFGTA-KLICCBINSA-N	1	2	361.442	1.792	40	5		FDBBLO
O=[N+]([O-])c1ccccc1CNc1cc(-c2cccnc2)[nH+]c(NCCO)n1	ZINC000329058377	571326608	/nfs/dbraw/zinc/32/66/08/571326608.db2.gz	WCKJOALXFABHGU-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
O=[N+]([O-])c1ccccc1CNc1cc(-c2ccncc2)[nH+]c(NCCO)n1	ZINC000328977695	210126869	/nfs/dbraw/zinc/12/68/69/210126869.db2.gz	FUXHNSYOXYUYMC-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
O=C1C[C@H]([NH+]2CCC3(CC2)OCCO3)C(=O)N1c1ccccc1[N+](=O)[O-]	ZINC000104278612	222354027	/nfs/dbraw/zinc/35/40/27/222354027.db2.gz	GIUUONQTNPJMMO-AWEZNQCLSA-N	1	2	361.354	1.066	40	5		FDBBLO
CCOC(=O)C1=C(O)NC(N2CCCCC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000010339372	518534254	/nfs/dbraw/zinc/53/42/54/518534254.db2.gz	NOPCDKGUEFMTMQ-HUUCEWRRSA-N	1	2	374.397	1.787	40	5		FDBBLO
O=[N+]([O-])c1ccc(CNc2cc(-c3ccncc3)[nH+]c(NCCO)n2)cc1	ZINC000328964593	210126753	/nfs/dbraw/zinc/12/67/53/210126753.db2.gz	BWOOPBTUEXHHSC-UHFFFAOYSA-N	1	2	366.381	1.307	40	5		FDBBLO
O=C1C[C@@H]([NH+]2CCC3(CC2)OCCO3)C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000009288821	518501094	/nfs/dbraw/zinc/50/10/94/518501094.db2.gz	RCNFPZBEFIRCHV-CQSZACIVSA-N	1	2	361.354	1.066	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@H+](C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000246567029	536982523	/nfs/dbraw/zinc/98/25/23/536982523.db2.gz	XCEVYIGIRPGYRB-HOTGVXAUSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=[N+]([O-])c1ccc(C[N@@H+](C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000246567029	536982525	/nfs/dbraw/zinc/98/25/25/536982525.db2.gz	XCEVYIGIRPGYRB-HOTGVXAUSA-N	1	2	354.428	1.763	40	5		FDBBLO
O=C(NCN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1)c1cccnc1	ZINC000020494736	526478528	/nfs/dbraw/zinc/47/85/28/526478528.db2.gz	SLPDDIGSJHPDFR-UHFFFAOYSA-N	1	2	355.398	1.495	40	5		FDBBLO