smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(=O)c2c([nH]1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1	ZINC000006009952	204233895	/nfs/dbraw/zinc/23/38/95/204233895.db2.gz	FKCVSPIAXVCSDP-UHFFFAOYSA-N	0	0	371.265	0.459	1	5		FCBFRN
COc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cn1	ZINC000045254906	205118802	/nfs/dbraw/zinc/11/88/02/205118802.db2.gz	WHCKCUNSMLTHIL-LBPRGKRZSA-N	0	0	373.329	0.753	1	5		FCBFRN
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1	ZINC000003943080	132386158	/nfs/dbraw/zinc/38/61/58/132386158.db2.gz	DJZPHYIXNUOVJU-KKFJDGPESA-N	0	0	374.353	0.486	1	5		FCBFRN
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@H](C(O)(CO)CO)O3	ZINC000014689092	571720258	/nfs/dbraw/zinc/72/02/58/571720258.db2.gz	GJDBWKOONRHBIM-OAHLLOKOSA-N	0	0	357.362	0.417	1	5	endogenous,in-man	FCBFRN
CC(C)=CC(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](C)(O)[C@H](C)O)[C@H]12	ZINC000014685619	717110618	/nfs/dbraw/zinc/11/06/18/717110618.db2.gz	IIQDNEXTPYYTGE-LKQKNFETSA-N	0	0	369.414	0.566	1	5		FCBFRN
CCNC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21	ZINC000026740989	204855667	/nfs/dbraw/zinc/85/56/67/204855667.db2.gz	DNUOBUDMKUHJRR-UHFFFAOYSA-N	0	0	357.326	0.937	1	5		FCBFRN
C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000085509101	291025167	/nfs/dbraw/zinc/02/51/67/291025167.db2.gz	IDIMIWQPUHURPV-BEPQMMTDSA-N	0	0	367.398	0.178	1	5	biogenic,in-vitro	FCBFRN
C[C@H](Cn1ccnn1)n1nnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O	ZINC000059185774	205280351	/nfs/dbraw/zinc/28/03/51/205280351.db2.gz	ALIAEMSWVHGXEY-SECBINFHSA-N	0	0	365.357	0.084	1	5		FCBFRN
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C[C@@H](C(O)(CO)CO)O3	ZINC000014689094	204586184	/nfs/dbraw/zinc/58/61/84/204586184.db2.gz	GJDBWKOONRHBIM-HNNXBMFYSA-N	0	0	357.362	0.417	1	5	endogenous,in-man	FCBFRN
O=c1n2cc(-c3ccc([N+](=O)[O-])cc3)nc2ccn1[C@H]1CO[C@H](CO)O1	ZINC000026829175	207921220	/nfs/dbraw/zinc/92/12/20/207921220.db2.gz	KYKDJENQQIVNKS-CABCVRRESA-N	0	0	358.310	0.935	1	5		FCBFRN
O=c1[nH]cc(F)c(=O)n1CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000034985722	208116168	/nfs/dbraw/zinc/11/61/68/208116168.db2.gz	ZIBWKHRYISBLIX-UHFFFAOYSA-N	0	0	353.266	0.994	1	5		FCBFRN
C/C=C1/C[C@]2(CO)O[C@@]2(C)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000238774683	717163081	/nfs/dbraw/zinc/16/30/81/717163081.db2.gz	IJAULDQGSBFPPG-PWLBHZCXSA-N	0	0	365.382	0.338	1	5		FCBFRN
COC1=C[C@]23CCC[N+]2([O-])C[C@H](O)c2cc4c(cc2[C@]3(O)[C@@H]1O)OCO4	ZINC000095911988	291029464	/nfs/dbraw/zinc/02/94/64/291029464.db2.gz	MIOYOPCGNBJENN-VKOHVIOCSA-N	0	0	363.366	0.402	1	5	biogenic,in-vitro	FCBFRN
CCOC(=O)CN(C)Cc1c(CC)c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c21	ZINC000026383320	207915277	/nfs/dbraw/zinc/91/52/77/207915277.db2.gz	DVKDTKVRVXOOED-UHFFFAOYSA-N	0	0	364.358	0.682	1	5		FCBFRN
C/C=C1/CC[C@@](C)(O)C(=O)OC[C@@]2(O)CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000238760009	717162562	/nfs/dbraw/zinc/16/25/62/717162562.db2.gz	JOHZTDAMFGTNGQ-SYTKVIHXSA-N	0	0	355.387	0.154	1	5		FCBFRN
CC(C)[C@@H]1C(=O)O[C@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	ZINC000238759282	717162767	/nfs/dbraw/zinc/16/27/67/717162767.db2.gz	GHXSYXQURAMQQE-UBESPMEMSA-N	0	0	369.414	0.256	1	5		FCBFRN
Cc1c(=O)[nH]c(=O)n(COCCO)c1Sc1ccccc1[N+](=O)[O-]	ZINC000006520211	210231859	/nfs/dbraw/zinc/23/18/59/210231859.db2.gz	FHUSIFJQECQBMI-UHFFFAOYSA-N	0	0	353.356	0.871	1	5		FCBFRN
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](CC[N+]3([O-])C[C@H]2O)OC1=O	ZINC000238741432	717162027	/nfs/dbraw/zinc/16/20/27/717162027.db2.gz	QTCRXZRCLRRRCO-LVBFENQHSA-N	0	0	369.414	0.256	1	5		FCBFRN
C[C@H](Cn1cnnn1)n1cnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O	ZINC000059191114	212014930	/nfs/dbraw/zinc/01/49/30/212014930.db2.gz	JYJRQVOJKHVZLS-SECBINFHSA-N	0	0	365.357	0.084	1	5		FCBFRN
CC(=O)O[C@@H](C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)C(C)C	ZINC000014516823	717110194	/nfs/dbraw/zinc/11/01/94/717110194.db2.gz	PDTXPVYQALLBPN-KQKJURRQSA-N	0	0	357.403	0.256	1	5		FCBFRN
CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C	ZINC000238757891	717162624	/nfs/dbraw/zinc/16/26/24/717162624.db2.gz	PDTXPVYQALLBPN-RULLNTJZSA-N	0	0	357.403	0.256	1	5		FCBFRN
CCOC(=O)C(O)(Cc1nc2sccn2c1[N+](=O)[O-])C(=O)OCC	ZINC000049067157	211884438	/nfs/dbraw/zinc/88/44/38/211884438.db2.gz	HYKUWNIKJLLHMI-UHFFFAOYSA-N	0	0	357.344	0.704	1	5		FCBFRN
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1c(C)ncc1[N+](=O)[O-]	ZINC000103275654	222330093	/nfs/dbraw/zinc/33/00/93/222330093.db2.gz	UQQFMUKUCTVBBY-ZDUSSCGKSA-N	0	0	362.342	0.706	1	5		FCBFRN
CC(C)[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000238782567	717163430	/nfs/dbraw/zinc/16/34/30/717163430.db2.gz	GHXSYXQURAMQQE-ICUBLQGZSA-N	0	0	369.414	0.256	1	5		FCBFRN
Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCCn1ccnc1[N+](=O)[O-]	ZINC000017210356	210237284	/nfs/dbraw/zinc/23/72/84/210237284.db2.gz	KGGFDKXOKZXDQY-UHFFFAOYSA-N	0	0	351.323	0.801	1	5		FCBFRN
C[C@H](Cn1nccn1)n1nnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O	ZINC000059185772	221125411	/nfs/dbraw/zinc/12/54/11/221125411.db2.gz	QUJPZHTVSGCYJH-SECBINFHSA-N	0	0	365.357	0.084	1	5		FCBFRN
C[C@H](Cn1ncnn1)n1cnc2cc3c(cc2c1=O)ncn(C1CC1)c3=O	ZINC000073163219	221559634	/nfs/dbraw/zinc/55/96/34/221559634.db2.gz	OUJQXICEBFFVSY-SNVBAGLBSA-N	0	0	364.369	0.689	1	5		FCBFRN
C/C=C1/C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@H]23	ZINC000238741055	717162288	/nfs/dbraw/zinc/16/22/88/717162288.db2.gz	IDIMIWQPUHURPV-LKTSQHLFSA-N	0	0	367.398	0.178	1	5		FCBFRN
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1	ZINC000003943078	132386056	/nfs/dbraw/zinc/38/60/56/132386056.db2.gz	DJZPHYIXNUOVJU-VYUIOLGVSA-N	0	0	374.353	0.486	1	5	in-vitro	FCBFRN
CN1CCN(c2ccc3nnc4c([N+](=O)[O-])cnn4c3c2[N+](=O)[O-])CC1	ZINC000040936928	136120686	/nfs/dbraw/zinc/12/06/86/136120686.db2.gz	ZKBGQZPVVZLNMO-UHFFFAOYSA-N	0	0	358.318	0.846	1	5		FCBFRN
Cn1c(=O)cc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O	ZINC000026995676	136153401	/nfs/dbraw/zinc/15/34/01/136153401.db2.gz	ZBSYANDDZMBGIH-UHFFFAOYSA-N	0	0	359.386	0.314	1	5		FCBFRN