smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)[N@H+]1CCC[C@@H]21	ZINC000009058740	555508091	/nfs/dbraw/zinc/50/80/91/555508091.db2.gz	VHKHFMYNLHHQFA-QLIIJSOBSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)[N@@H+]1CCC[C@@H]21	ZINC000009058740	555508094	/nfs/dbraw/zinc/50/80/94/555508094.db2.gz	VHKHFMYNLHHQFA-QLIIJSOBSA-N	1	2	435.436	2.439	40	5		IEBBLO
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21	ZINC000020799997	569374954	/nfs/dbraw/zinc/37/49/54/569374954.db2.gz	SWVSAOQOTJHYMB-ZDUSSCGKSA-N	1	2	425.449	2.330	40	5		IEBBLO
O=c1c2cc3c(ccn(CC[NH+]4CCOCC4)c3=O)nc2ccn1CCc1ccccc1	ZINC000038829181	556620733	/nfs/dbraw/zinc/62/07/33/556620733.db2.gz	REVMQRCIKCBAJT-UHFFFAOYSA-N	1	2	430.508	2.286	40	5		IEBBLO
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1	ZINC000013982598	557188612	/nfs/dbraw/zinc/18/86/12/557188612.db2.gz	HFSARMVFBDILOT-UHFFFAOYSA-N	1	2	438.893	2.437	40	5		IEBBLO
O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000016401475	568887617	/nfs/dbraw/zinc/88/76/17/568887617.db2.gz	AKZRUQMQZRTHPP-UHFFFAOYSA-N	1	2	445.457	2.462	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21	ZINC000019819921	569329970	/nfs/dbraw/zinc/32/99/70/569329970.db2.gz	FOSOTUNTTNSOPV-ZDUSSCGKSA-N	1	2	425.449	2.330	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1	ZINC000216856551	569433722	/nfs/dbraw/zinc/43/37/22/569433722.db2.gz	WLKIPWRABSZUQJ-UHFFFAOYSA-N	1	2	448.501	2.100	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C	ZINC000216862633	569434389	/nfs/dbraw/zinc/43/43/89/569434389.db2.gz	BHBJSYIZDXTIAK-UHFFFAOYSA-N	1	2	448.501	2.100	40	5		IEBBLO
O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CC[NH+](CCO)CC1	ZINC000020759105	526635995	/nfs/dbraw/zinc/63/59/95/526635995.db2.gz	JPWASFOUHJISGO-UHFFFAOYSA-N	1	2	426.476	2.342	40	5	biogenic	IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000036329078	569000569	/nfs/dbraw/zinc/00/05/69/569000569.db2.gz	DTRCFYFVHKQYOT-NBYUQASBSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000036329078	569000570	/nfs/dbraw/zinc/00/05/70/569000570.db2.gz	DTRCFYFVHKQYOT-NBYUQASBSA-N	1	2	435.436	2.439	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1	ZINC000216857118	569433694	/nfs/dbraw/zinc/43/36/94/569433694.db2.gz	ICBABSBNDUJAQV-UHFFFAOYSA-N	1	2	432.502	2.400	40	5		IEBBLO
C[NH+]1CCN(c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000104242104	557453858	/nfs/dbraw/zinc/45/38/58/557453858.db2.gz	PZJMORMFMAADRP-UHFFFAOYSA-N	1	2	430.377	2.415	40	5		IEBBLO
O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1	ZINC000016450523	556609470	/nfs/dbraw/zinc/60/94/70/556609470.db2.gz	OURVUIBRWXPXJN-UHFFFAOYSA-N	1	2	430.486	2.319	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000036329081	569000657	/nfs/dbraw/zinc/00/06/57/569000657.db2.gz	DTRCFYFVHKQYOT-AFYVEPGGSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000036329081	569000660	/nfs/dbraw/zinc/00/06/60/569000660.db2.gz	DTRCFYFVHKQYOT-AFYVEPGGSA-N	1	2	435.436	2.439	40	5		IEBBLO
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12	ZINC000009328594	569295587	/nfs/dbraw/zinc/29/55/87/569295587.db2.gz	GUDLRFKUINIPKG-XLAORIBOSA-N	1	2	438.827	2.485	40	5		IEBBLO
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12	ZINC000009328594	569295588	/nfs/dbraw/zinc/29/55/88/569295588.db2.gz	GUDLRFKUINIPKG-XLAORIBOSA-N	1	2	438.827	2.485	40	5		IEBBLO
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1[N+](=O)[O-]	ZINC000019819899	569329897	/nfs/dbraw/zinc/32/98/97/569329897.db2.gz	BPMUXXNZEIONDX-CYBMUJFWSA-N	1	2	425.449	2.330	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)[N@H+]1CCC[C@@H]21	ZINC000009087280	569293751	/nfs/dbraw/zinc/29/37/51/569293751.db2.gz	DTRCFYFVHKQYOT-FFGOWVMKSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)[N@@H+]1CCC[C@@H]21	ZINC000009087280	569293752	/nfs/dbraw/zinc/29/37/52/569293752.db2.gz	DTRCFYFVHKQYOT-FFGOWVMKSA-N	1	2	435.436	2.439	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C	ZINC000216863211	569434384	/nfs/dbraw/zinc/43/43/84/569434384.db2.gz	YENMRPXUDCOWLP-UHFFFAOYSA-N	1	2	432.502	2.400	40	5		IEBBLO
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21	ZINC000020799993	569374987	/nfs/dbraw/zinc/37/49/87/569374987.db2.gz	SWVSAOQOTJHYMB-CYBMUJFWSA-N	1	2	425.449	2.330	40	5		IEBBLO
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CC[NH+](C)CC1	ZINC000216857191	569433687	/nfs/dbraw/zinc/43/36/87/569433687.db2.gz	PURLXJZMBDSQQB-UHFFFAOYSA-N	1	2	432.502	2.400	40	5		IEBBLO
C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2)CC1	ZINC000216866994	569434369	/nfs/dbraw/zinc/43/43/69/569434369.db2.gz	RWLMVZRGCCOLKH-UHFFFAOYSA-N	1	2	438.893	2.437	40	5		IEBBLO
O=C(CN1CC[NH+](Cc2ccccc2)CC1)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000102407092	557321127	/nfs/dbraw/zinc/32/11/27/557321127.db2.gz	HUZKHVYCCCPZRJ-UHFFFAOYSA-N	1	2	429.389	2.412	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000104159586	557451829	/nfs/dbraw/zinc/45/18/29/557451829.db2.gz	VHKHFMYNLHHQFA-XLNTUCKNSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@H]2C(=O)c1ccccc1	ZINC000104159586	557451831	/nfs/dbraw/zinc/45/18/31/557451831.db2.gz	VHKHFMYNLHHQFA-XLNTUCKNSA-N	1	2	435.436	2.439	40	5		IEBBLO
O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1	ZINC000016401473	568887742	/nfs/dbraw/zinc/88/77/42/568887742.db2.gz	FXWAKWTUZNVGMB-UHFFFAOYSA-N	1	2	430.486	2.319	40	5		IEBBLO
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1[N+](=O)[O-]	ZINC000019819901	569329959	/nfs/dbraw/zinc/32/99/59/569329959.db2.gz	BPMUXXNZEIONDX-ZDUSSCGKSA-N	1	2	425.449	2.330	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(C)(=O)=O	ZINC000020486781	526076547	/nfs/dbraw/zinc/07/65/47/526076547.db2.gz	ILGHFMJHXOLHMG-UHFFFAOYSA-N	1	2	443.485	2.171	40	5		IEBBLO
C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1	ZINC000216877504	569434953	/nfs/dbraw/zinc/43/49/53/569434953.db2.gz	KTHBNYBWUMJPNN-UHFFFAOYSA-N	1	2	438.893	2.437	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(C)(=O)=O	ZINC000038754769	569468854	/nfs/dbraw/zinc/46/88/54/569468854.db2.gz	BLHNYGQOUSMDFA-UHFFFAOYSA-N	1	2	443.485	2.171	40	5		IEBBLO
Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1C	ZINC000216863286	569434349	/nfs/dbraw/zinc/43/43/49/569434349.db2.gz	JYWOHEIEUCJEEF-UHFFFAOYSA-N	1	2	432.502	2.400	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O	ZINC000101342973	557272111	/nfs/dbraw/zinc/27/21/11/557272111.db2.gz	DTRCFYFVHKQYOT-MDNKFWRPSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O	ZINC000101342973	557272114	/nfs/dbraw/zinc/27/21/14/557272114.db2.gz	DTRCFYFVHKQYOT-MDNKFWRPSA-N	1	2	435.436	2.439	40	5		IEBBLO
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1	ZINC000408624999	557422505	/nfs/dbraw/zinc/42/25/05/557422505.db2.gz	HNHXESXXZOTJLE-UHFFFAOYSA-N	1	2	443.485	2.193	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O	ZINC000034847912	568738411	/nfs/dbraw/zinc/73/84/11/568738411.db2.gz	VHKHFMYNLHHQFA-NMLACTOBSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O	ZINC000034847912	568738412	/nfs/dbraw/zinc/73/84/12/568738412.db2.gz	VHKHFMYNLHHQFA-NMLACTOBSA-N	1	2	435.436	2.439	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21	ZINC000019819919	569329887	/nfs/dbraw/zinc/32/98/87/569329887.db2.gz	FOSOTUNTTNSOPV-CYBMUJFWSA-N	1	2	425.449	2.330	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O	ZINC000217595108	569449717	/nfs/dbraw/zinc/44/97/17/569449717.db2.gz	DTRCFYFVHKQYOT-LMCOJAPRSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@H](C(=O)c3ccccc3)[C@H]2C1=O	ZINC000217595108	569449718	/nfs/dbraw/zinc/44/97/18/569449718.db2.gz	DTRCFYFVHKQYOT-LMCOJAPRSA-N	1	2	435.436	2.439	40	5		IEBBLO
COc1cccc(-n2ccc3nc4ccn(CC[NH+]5CCOCC5)c(=O)c4cc3c2=O)c1	ZINC000038829009	556620690	/nfs/dbraw/zinc/62/06/90/556620690.db2.gz	DOWNKYNEDUTZDU-UHFFFAOYSA-N	1	2	432.480	2.041	40	5		IEBBLO
O=C(NCCCn1cc[nH+]c1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	ZINC000006446872	562946762	/nfs/dbraw/zinc/94/67/62/562946762.db2.gz	ARTGYXOSNMJCJL-HXUWFJFHSA-N	1	2	447.451	2.205	40	5		IEBBLO
C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)CC1	ZINC000216870604	569434352	/nfs/dbraw/zinc/43/43/52/569434352.db2.gz	PZVOOJXGOCSQHM-UHFFFAOYSA-N	1	2	438.893	2.437	40	5		IEBBLO
Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-]	ZINC000216885581	569435064	/nfs/dbraw/zinc/43/50/64/569435064.db2.gz	HLGSMYRSYGHGCT-UHFFFAOYSA-N	1	2	432.502	2.233	40	5		IEBBLO
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1	ZINC000408621867	557422165	/nfs/dbraw/zinc/42/21/65/557422165.db2.gz	PORWQDCAPMSJAM-UHFFFAOYSA-N	1	2	443.485	2.193	40	5		IEBBLO
O=C(NCCCn1cc[nH+]c1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O	ZINC000006446871	562946801	/nfs/dbraw/zinc/94/68/01/562946801.db2.gz	ARTGYXOSNMJCJL-FQEVSTJZSA-N	1	2	447.451	2.205	40	5		IEBBLO
C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1	ZINC000016740352	569160682	/nfs/dbraw/zinc/16/06/82/569160682.db2.gz	FKZSSIUZVHPIRQ-UHFFFAOYSA-N	1	2	438.893	2.437	40	5		IEBBLO
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1	ZINC000216885471	569435049	/nfs/dbraw/zinc/43/50/49/569435049.db2.gz	SACKBKPQTXKBHE-UHFFFAOYSA-N	1	2	432.502	2.233	40	5		IEBBLO