smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1	ZINC000408530871	557415237	/nfs/dbraw/zinc/41/52/37/557415237.db2.gz	MYNSQOBNQVCCJH-UHFFFAOYSA-N	1	0	441.404	2.089	40	5		IEBBRO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1	ZINC000057315869	569430836	/nfs/dbraw/zinc/43/08/36/569430836.db2.gz	XITXJWDGNMXGMX-UHFFFAOYSA-N	1	0	428.445	2.151	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000035843173	525931395	/nfs/dbraw/zinc/93/13/95/525931395.db2.gz	SFXPWAIGSAOZJV-GKAYAJSDSA-N	1	0	432.436	2.334	40	5		IEBBRO
C[NH+](C)CCn1ccc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3cc2c1=O	ZINC000040399021	556641232	/nfs/dbraw/zinc/64/12/32/556641232.db2.gz	NUBQIBYBCBQBGI-UHFFFAOYSA-N	1	0	433.516	2.428	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(C)C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]	ZINC000026947617	568927756	/nfs/dbraw/zinc/92/77/56/568927756.db2.gz	PZOZGFSRURKQCY-RTXPOLOASA-N	1	0	434.452	2.484	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(C)C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-]	ZINC000009316358	569295352	/nfs/dbraw/zinc/29/53/52/569295352.db2.gz	PZOZGFSRURKQCY-FZONSQQESA-N	1	0	434.452	2.484	40	5		IEBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000009359740	569295877	/nfs/dbraw/zinc/29/58/77/569295877.db2.gz	UFMJJDKSOFHMOC-GBPOLFSSSA-N	1	0	432.436	2.334	40	5		IEBBRO
Cn1c2[nH]c([N+](C)(C)CCOC(c3ccccc3)c3ccccc3)nc2c(=O)n(C)c1=O	ZINC000033805284	717121986	/nfs/dbraw/zinc/12/19/86/717121986.db2.gz	NDLAELDZJPCANE-UHFFFAOYSA-O	1	0	434.520	2.333	40	5		IEBBRO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000035889624	522975123	/nfs/dbraw/zinc/97/51/23/522975123.db2.gz	LBRNRVVTGCJPNW-ZQDYSYBYSA-N	1	0	448.435	2.035	40	5		IEBBRO
O=C(NCCCC[NH2+]CCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	ZINC000005662982	557124873	/nfs/dbraw/zinc/12/48/73/557124873.db2.gz	CITGVVGNJAJBKW-UHFFFAOYSA-N	1	0	443.460	2.423	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccccc32)cc1[N+](=O)[O-]	ZINC000104070698	557449851	/nfs/dbraw/zinc/44/98/51/557449851.db2.gz	ALIWSXFLFIJKHK-YQYRJILISA-N	1	0	432.436	2.334	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000002356829	569282672	/nfs/dbraw/zinc/28/26/72/569282672.db2.gz	YTWCDEDRBPYGEA-PABYOWBDSA-N	1	0	434.452	2.484	40	5		IEBBRO
CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000033862620	556674673	/nfs/dbraw/zinc/67/46/73/556674673.db2.gz	HHQCQRRWVWWAQL-DBYOASNMSA-N	1	0	446.463	2.440	40	5		IEBBRO
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1	ZINC000013670134	556709805	/nfs/dbraw/zinc/70/98/05/556709805.db2.gz	HSUNIFHNDUIAMY-UHFFFAOYSA-N	1	0	446.529	2.392	40	5		IEBBRO
O=[N+]([O-])c1ccc(C[NH2+]CCN(Cc2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000575421229	568863103	/nfs/dbraw/zinc/86/31/03/568863103.db2.gz	NTXKPJAADPOGLJ-HXUWFJFHSA-N	1	0	448.501	2.282	40	5		IEBBRO
Cc1ccc(C(=O)Nc2cc3c(cc2N2CC[NH+](C)CC2)n(C)c(=O)n3C)cc1[N+](=O)[O-]	ZINC000408526436	557413237	/nfs/dbraw/zinc/41/32/37/557413237.db2.gz	BIJRDRZMSSPGHZ-UHFFFAOYSA-N	1	0	438.488	2.098	40	5		IEBBRO
C[NH+]1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1	ZINC000017094434	569172589	/nfs/dbraw/zinc/17/25/89/569172589.db2.gz	MTJYXNRRUITVPA-UHFFFAOYSA-N	1	0	425.489	2.436	40	5		IEBBRO
NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000013537014	556684815	/nfs/dbraw/zinc/68/48/15/556684815.db2.gz	NTFJOKMRVLGBSN-SFHVURJKSA-N	1	0	443.460	2.196	40	5		IEBBRO
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCC1	ZINC000013670143	556709867	/nfs/dbraw/zinc/70/98/67/556709867.db2.gz	GLTSGIZGLKBPOD-UHFFFAOYSA-N	1	0	446.529	2.392	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000016012934	568862616	/nfs/dbraw/zinc/86/26/16/568862616.db2.gz	YTWCDEDRBPYGEA-FZONSQQESA-N	1	0	434.452	2.484	40	5		IEBBRO
NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccccc1[N+](=O)[O-]	ZINC000074937959	568870147	/nfs/dbraw/zinc/87/01/47/568870147.db2.gz	BIGVXBLTBKXRBW-HNNXBMFYSA-N	1	0	429.433	2.058	40	5		IEBBRO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1	ZINC000408567459	557417111	/nfs/dbraw/zinc/41/71/11/557417111.db2.gz	FASAOXTXCRXXMM-UHFFFAOYSA-N	1	0	428.445	2.151	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104012858	557449495	/nfs/dbraw/zinc/44/94/95/557449495.db2.gz	SFXPWAIGSAOZJV-CROMWVBPSA-N	1	0	432.436	2.334	40	5		IEBBRO
C[NH+]1CCC(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1	ZINC000216933206	569437826	/nfs/dbraw/zinc/43/78/26/569437826.db2.gz	KSHGTOFUHOSTQY-UHFFFAOYSA-N	1	0	432.502	2.001	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000101994180	557310781	/nfs/dbraw/zinc/31/07/81/557310781.db2.gz	YTWCDEDRBPYGEA-ISJRUSPKSA-N	1	0	434.452	2.484	40	5		IEBBRO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104024834	557449459	/nfs/dbraw/zinc/44/94/59/557449459.db2.gz	LBRNRVVTGCJPNW-YQYRJILISA-N	1	0	448.435	2.035	40	5		IEBBRO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000034847914	568738455	/nfs/dbraw/zinc/73/84/55/568738455.db2.gz	ZVKMTAKXNRSMST-LPSTTYAQSA-N	1	0	448.435	2.035	40	5		IEBBRO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@H+]1CCC[C@@H]21	ZINC000008996011	569292702	/nfs/dbraw/zinc/29/27/02/569292702.db2.gz	ZVKMTAKXNRSMST-HTIQSUCMSA-N	1	0	448.435	2.035	40	5		IEBBRO
C[NH+]1CCC(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	ZINC000216933174	569437847	/nfs/dbraw/zinc/43/78/47/569437847.db2.gz	HPIUPZHSSBEEPM-UHFFFAOYSA-N	1	0	432.502	2.001	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(C)C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000101994129	557310883	/nfs/dbraw/zinc/31/08/83/557310883.db2.gz	PZOZGFSRURKQCY-ISJRUSPKSA-N	1	0	434.452	2.484	40	5		IEBBRO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000103911031	557442647	/nfs/dbraw/zinc/44/26/47/557442647.db2.gz	ZVKMTAKXNRSMST-JYISGYRJSA-N	1	0	448.435	2.035	40	5		IEBBRO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccccc3)N3CCC[C@H]23)C1O	ZINC000104159586	557451823	/nfs/dbraw/zinc/45/18/23/557451823.db2.gz	VHKHFMYNLHHQFA-XLNTUCKNSA-N	1	0	435.436	2.439	40	5		IEBBRO
CS(=O)(=O)N(CC(=O)NCc1ccccc1C[NH+]1CCCC1)c1cccc([N+](=O)[O-])c1	ZINC000224769086	569185966	/nfs/dbraw/zinc/18/59/66/569185966.db2.gz	PBCYOOKEWUZINU-UHFFFAOYSA-N	1	0	446.529	2.273	40	5		IEBBRO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1	ZINC000059294275	569460873	/nfs/dbraw/zinc/46/08/73/569460873.db2.gz	GLUYKUHXCNIGEI-UHFFFAOYSA-N	1	0	428.445	2.394	40	5		IEBBRO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035829965	526195710	/nfs/dbraw/zinc/19/57/10/526195710.db2.gz	UFMJJDKSOFHMOC-ZQAYVECASA-N	1	0	432.436	2.334	40	5		IEBBRO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@H+]1CCC[C@@H]21	ZINC000104142147	557451670	/nfs/dbraw/zinc/45/16/70/557451670.db2.gz	LBMAHEZVNQZSEB-KEXUJGGDSA-N	1	0	432.436	2.334	40	5		IEBBRO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104142152	557451676	/nfs/dbraw/zinc/45/16/76/557451676.db2.gz	LBMAHEZVNQZSEB-CROMWVBPSA-N	1	0	432.436	2.334	40	5		IEBBRO
NC(=[NH2+])NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004536019	569155412	/nfs/dbraw/zinc/15/54/12/569155412.db2.gz	NRTJWZHOAFLRIR-QGZVFWFLSA-N	1	0	428.449	2.092	40	5		IEBBRO
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000104055150	557449417	/nfs/dbraw/zinc/44/94/17/557449417.db2.gz	UFMJJDKSOFHMOC-FZONSQQESA-N	1	0	432.436	2.334	40	5		IEBBRO
CS(=O)(=O)N(CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000044857341	557537634	/nfs/dbraw/zinc/53/76/34/557537634.db2.gz	FEEPEIZZJOBEAW-UHFFFAOYSA-N	1	0	446.529	2.273	40	5		IEBBRO
CS(=O)(=O)N(CC(=O)NCc1cccc(C[NH+]2CCCC2)c1)c1cccc([N+](=O)[O-])c1	ZINC000224603200	568940928	/nfs/dbraw/zinc/94/09/28/568940928.db2.gz	LKUSTFFAVXGVHH-UHFFFAOYSA-N	1	0	446.529	2.273	40	5		IEBBRO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@H+]1CCC[C@@H]21	ZINC000009289612	569295137	/nfs/dbraw/zinc/29/51/37/569295137.db2.gz	LBRNRVVTGCJPNW-YRAONVGVSA-N	1	0	448.435	2.035	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1[N+](=O)[O-]	ZINC000101994133	557310862	/nfs/dbraw/zinc/31/08/62/557310862.db2.gz	PZOZGFSRURKQCY-PABYOWBDSA-N	1	0	434.452	2.484	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000101994187	557310872	/nfs/dbraw/zinc/31/08/72/557310872.db2.gz	YTWCDEDRBPYGEA-RTXPOLOASA-N	1	0	434.452	2.484	40	5		IEBBRO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3CCC[C@H]23)C1O	ZINC000034847912	568738410	/nfs/dbraw/zinc/73/84/10/568738410.db2.gz	VHKHFMYNLHHQFA-NMLACTOBSA-N	1	0	435.436	2.439	40	5		IEBBRO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000034847918	568738422	/nfs/dbraw/zinc/73/84/22/568738422.db2.gz	LBMAHEZVNQZSEB-GKAYAJSDSA-N	1	0	432.436	2.334	40	5		IEBBRO
O=[N+]([O-])c1ccc(C[NH2+]CCN(Cc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000575421228	568863201	/nfs/dbraw/zinc/86/32/01/568863201.db2.gz	NTXKPJAADPOGLJ-FQEVSTJZSA-N	1	0	448.501	2.282	40	5		IEBBRO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@H+]1CCC[C@@H]21	ZINC000104012852	557449152	/nfs/dbraw/zinc/44/91/52/557449152.db2.gz	SFXPWAIGSAOZJV-KEXUJGGDSA-N	1	0	432.436	2.334	40	5		IEBBRO
C[NH+](C)CCCNS(=O)(=O)c1ccc(Sc2nnc3ccccn32)c([N+](=O)[O-])c1	ZINC000010028497	569151789	/nfs/dbraw/zinc/15/17/89/569151789.db2.gz	UMQPKNYRXOAAEJ-UHFFFAOYSA-N	1	0	436.519	2.019	40	5		IEBBRO
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(C)(=O)=O	ZINC000010111285	569221171	/nfs/dbraw/zinc/22/11/71/569221171.db2.gz	SAJFQOMIVMKTGB-UHFFFAOYSA-N	1	0	426.539	2.052	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccccc42)[N@H+]2CCC[C@@H]32)cc1[N+](=O)[O-]	ZINC000009328934	569295577	/nfs/dbraw/zinc/29/55/77/569295577.db2.gz	ALIWSXFLFIJKHK-YRAONVGVSA-N	1	0	432.436	2.334	40	5		IEBBRO
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000035833083	524928981	/nfs/dbraw/zinc/92/89/81/524928981.db2.gz	ALIWSXFLFIJKHK-ZQDYSYBYSA-N	1	0	432.436	2.334	40	5		IEBBRO
CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000033862621	556674780	/nfs/dbraw/zinc/67/47/80/556674780.db2.gz	HHQCQRRWVWWAQL-FIXDAVPBSA-N	1	0	446.463	2.440	40	5		IEBBRO
CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000009360638	569295829	/nfs/dbraw/zinc/29/58/29/569295829.db2.gz	HHQCQRRWVWWAQL-MTXNFPGFSA-N	1	0	446.463	2.440	40	5		IEBBRO