smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[C@H](C)C[C@@H]32)C1=O	ZINC000103018396	560836790	/nfs/dbraw/zinc/83/67/90/560836790.db2.gz	SCIVFTCMBZHOHJ-BXJCWQANSA-N	-1	1	400.435	2.231	50	5		HEBAMM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(N2CCC(C(N)=O)CC2)cc1	ZINC000072278433	558704812	/nfs/dbraw/zinc/70/48/12/558704812.db2.gz	MNOKAJBBNMNBJT-UHFFFAOYSA-N	-1	1	418.475	2.406	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@H]32)C1=O	ZINC000245329047	571224752	/nfs/dbraw/zinc/22/47/52/571224752.db2.gz	XFCKPAHRJYWKFD-YINZYUKRSA-N	-1	1	416.434	2.448	50	5		HEBAMM
O=C1[N-]C(=S)N(C2CC2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@@H]12	ZINC000009109822	132335982	/nfs/dbraw/zinc/33/59/82/132335982.db2.gz	KQQUHYXFSPMEEJ-UZLBHIALSA-N	-1	1	414.487	2.292	50	5		HEBAMM
CCC[C@@H](O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl	ZINC000225835039	520804878	/nfs/dbraw/zinc/80/48/78/520804878.db2.gz	WRYNFKMSXFJEON-MRVPVSSYSA-N	-1	1	401.666	2.450	50	5		HEBAMM
CCC[C@H](O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1Cl	ZINC000225835020	568782903	/nfs/dbraw/zinc/78/29/03/568782903.db2.gz	WRYNFKMSXFJEON-QMMMGPOBSA-N	-1	1	401.666	2.450	50	5		HEBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000008974817	571197872	/nfs/dbraw/zinc/19/78/72/571197872.db2.gz	DWEUHKZXUGFAPK-GCJKJVERSA-N	-1	1	420.425	2.385	50	5		HEBAMM
COC(=O)Cc1cc(=O)[n-]c(SCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])n1	ZINC000009051198	571216279	/nfs/dbraw/zinc/21/62/79/571216279.db2.gz	LBMYGGCVVFCMDD-UHFFFAOYSA-N	-1	1	406.420	2.154	50	5		HEBAMM
Nc1c2nc(-c3ccccc3[N+](=O)[O-])[n-]c(=O)c2nc(=O)n1-c1ccc(Cl)cc1	ZINC000100942494	560763504	/nfs/dbraw/zinc/76/35/04/560763504.db2.gz	VOXIYOIUYLMBIE-UHFFFAOYSA-N	-1	1	410.777	2.110	50	5		HEBAMM
COCCSc1nnc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1	ZINC000009971395	569394666	/nfs/dbraw/zinc/39/46/66/569394666.db2.gz	HHTHVECAWCHRTK-UHFFFAOYSA-N	-1	1	400.438	2.454	50	5		HEBAMM
CC[C@H](C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000008997070	132334794	/nfs/dbraw/zinc/33/47/94/132334794.db2.gz	FTULSNBLRBFGCO-KRYHZZBUSA-N	-1	1	400.435	2.373	50	5		HEBAMM
CCCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S	ZINC000009122835	535346630	/nfs/dbraw/zinc/34/66/30/535346630.db2.gz	AIXQXEUJEZHUCT-BEFAXECRSA-N	-1	1	402.476	2.150	50	5		HEBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@H]32)C1=O	ZINC000245325959	571224621	/nfs/dbraw/zinc/22/46/21/571224621.db2.gz	IGIWMSQJNVGVPB-LZFQIVBZSA-N	-1	1	420.425	2.208	50	5		HEBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2ccc(=O)n(C)n2)c1	ZINC000010324782	571300395	/nfs/dbraw/zinc/30/03/95/571300395.db2.gz	JQPDVSQNSOOCNA-UHFFFAOYSA-N	-1	1	400.416	2.465	50	5		HEBAMM
CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C1=O	ZINC000229887134	558262907	/nfs/dbraw/zinc/26/29/07/558262907.db2.gz	XTCLYUDAUYPXRY-JXFKEZNVSA-N	-1	1	400.435	2.373	50	5		HEBAMM
CC[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000013945123	558985037	/nfs/dbraw/zinc/98/50/37/558985037.db2.gz	QMPLOEWESAKXRQ-SECBINFHSA-N	-1	1	406.449	2.379	50	5		HEBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@@H]32)C1=O	ZINC000009128881	571227076	/nfs/dbraw/zinc/22/70/76/571227076.db2.gz	IGIWMSQJNVGVPB-QXATTWAWSA-N	-1	1	420.425	2.208	50	5		HEBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000229904919	558427053	/nfs/dbraw/zinc/42/70/53/558427053.db2.gz	DWEUHKZXUGFAPK-AVRDEDQJSA-N	-1	1	420.425	2.385	50	5		HEBAMM
COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c(OC)c1	ZINC000103548758	560843054	/nfs/dbraw/zinc/84/30/54/560843054.db2.gz	BRJUXKBPZYTFHY-SJLPKXTDSA-N	-1	1	411.370	2.213	50	5		HEBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(N)(=O)=O	ZINC000020629543	568638676	/nfs/dbraw/zinc/63/86/76/568638676.db2.gz	MCGCGCXBQWKAPB-UHFFFAOYSA-N	-1	1	405.841	2.005	50	5		HEBAMM
CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101765818	560799604	/nfs/dbraw/zinc/79/96/04/560799604.db2.gz	XYGWGUZWNWBLOF-GFCCVEGCSA-N	-1	1	403.420	2.144	50	5		HEBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000008974816	571197800	/nfs/dbraw/zinc/19/78/00/571197800.db2.gz	DWEUHKZXUGFAPK-XMSQKQJNSA-N	-1	1	420.425	2.385	50	5		HEBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=S)N(C4CC4)C3=O)[C@@H]2C1	ZINC000008739145	132332779	/nfs/dbraw/zinc/33/27/79/132332779.db2.gz	FOKAVCWXEQFMQC-BFKBOQTRSA-N	-1	1	414.487	2.148	50	5		HEBAMM
COCCOC(=O)C1=C(C)Nc2[nH]c(=S)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000008398416	568999543	/nfs/dbraw/zinc/99/95/43/568999543.db2.gz	AXPHJROUDHHVDC-CYBMUJFWSA-N	-1	1	418.431	2.362	50	5		HEBAMM
CCOc1ccc([N-]C(=O)c2nc(S(C)(=O)=O)ncc2Cl)c([N+](=O)[O-])c1	ZINC000008868523	569390703	/nfs/dbraw/zinc/39/07/03/569390703.db2.gz	LPYWUTBJMCFYGF-UHFFFAOYSA-N	-1	1	400.800	2.093	50	5		HEBAMM
CC[C@H](C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000008994237	132334612	/nfs/dbraw/zinc/33/46/12/132334612.db2.gz	FTULSNBLRBFGCO-BXJCWQANSA-N	-1	1	400.435	2.373	50	5		HEBAMM
COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c1OC	ZINC000102890016	560832915	/nfs/dbraw/zinc/83/29/15/560832915.db2.gz	HFKWXGCJPXGDAT-CRAIPNDOSA-N	-1	1	411.370	2.213	50	5		HEBAMM
O=C([O-])c1cc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc([N+](=O)[O-])c1	ZINC000014944645	568456679	/nfs/dbraw/zinc/45/66/79/568456679.db2.gz	SJKAOFVDHUYMPB-UHFFFAOYSA-N	-1	1	400.376	2.204	50	5		HEBAMM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1	ZINC000095447954	568612505	/nfs/dbraw/zinc/61/25/05/568612505.db2.gz	XVEKQOBMHCMYPZ-UHFFFAOYSA-N	-1	1	403.413	2.215	50	5		HEBAMM
CCOc1ccc([N-]C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)c([N+](=O)[O-])c1	ZINC000008868098	569390752	/nfs/dbraw/zinc/39/07/52/569390752.db2.gz	WORYASGELNKPKM-UHFFFAOYSA-N	-1	1	414.827	2.483	50	5		HEBAMM
CCCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S	ZINC000009122834	535346777	/nfs/dbraw/zinc/34/67/77/535346777.db2.gz	AIXQXEUJEZHUCT-DNVCBOLYSA-N	-1	1	402.476	2.150	50	5		HEBAMM
O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCC(C(=O)c2ccc([O-])cc2)CC1	ZINC000014202024	559156427	/nfs/dbraw/zinc/15/64/27/559156427.db2.gz	YIDTXBARZWZHNK-UHFFFAOYSA-N	-1	1	411.414	2.152	50	5		HEBAMM
CC[C@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000013945124	558985025	/nfs/dbraw/zinc/98/50/25/558985025.db2.gz	QMPLOEWESAKXRQ-VIFPVBQESA-N	-1	1	406.449	2.379	50	5		HEBAMM
COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1OC	ZINC000102890014	560832918	/nfs/dbraw/zinc/83/29/18/560832918.db2.gz	HFKWXGCJPXGDAT-MAUKXSAKSA-N	-1	1	411.370	2.213	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@@H]32)C1=O	ZINC000245329044	571224848	/nfs/dbraw/zinc/22/48/48/571224848.db2.gz	XFCKPAHRJYWKFD-CGVCYLSUSA-N	-1	1	416.434	2.448	50	5		HEBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@H]32)C1=O	ZINC000229904724	558427069	/nfs/dbraw/zinc/42/70/69/558427069.db2.gz	IGIWMSQJNVGVPB-FXCLAUTBSA-N	-1	1	420.425	2.208	50	5		HEBAMM
Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCc1nn[n-]n1	ZINC000033821702	559248178	/nfs/dbraw/zinc/24/81/78/559248178.db2.gz	FAXGIQBFHUTUSV-UHFFFAOYSA-N	-1	1	404.459	2.137	50	5		HEBAMM
COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1OC	ZINC000102890012	560832925	/nfs/dbraw/zinc/83/29/25/560832925.db2.gz	HFKWXGCJPXGDAT-YJBOKZPZSA-N	-1	1	411.370	2.213	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C1=O	ZINC000230038694	568803328	/nfs/dbraw/zinc/80/33/28/568803328.db2.gz	WHOQXNBDZSLJMB-JXFKEZNVSA-N	-1	1	400.435	2.375	50	5		HEBAMM
CC(C)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc[nH]n1	ZINC000079060791	569396600	/nfs/dbraw/zinc/39/66/00/569396600.db2.gz	RHBVZFQEHYZFJX-NSHDSACASA-N	-1	1	415.859	2.303	50	5		HEBAMM
CCOC(=O)CSc1nnc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1	ZINC000008684593	571101642	/nfs/dbraw/zinc/10/16/42/571101642.db2.gz	HDCQTICIZFJLNY-UHFFFAOYSA-N	-1	1	413.393	2.262	50	5	aggregator	HEBAMM
CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C1=O	ZINC000229887141	558262082	/nfs/dbraw/zinc/26/20/82/558262082.db2.gz	XTCLYUDAUYPXRY-OXJNMPFZSA-N	-1	1	400.435	2.373	50	5		HEBAMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCS3(=O)=O)cc2)cc1	ZINC000010213429	132244704	/nfs/dbraw/zinc/24/47/04/132244704.db2.gz	UZMXWROJINQMDT-UHFFFAOYSA-N	-1	1	411.461	2.326	50	5		HEBAMM
COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c1OC	ZINC000102890620	560832967	/nfs/dbraw/zinc/83/29/67/560832967.db2.gz	HYJZTRGMCUCHGI-MAUKXSAKSA-N	-1	1	411.370	2.213	50	5		HEBAMM
C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]12	ZINC000009111242	571223215	/nfs/dbraw/zinc/22/32/15/571223215.db2.gz	WXTBTYWPGPEHNG-KPHUOKFYSA-N	-1	1	412.446	2.277	50	5		HEBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@@H]32)C1=O	ZINC000245325961	571224503	/nfs/dbraw/zinc/22/45/03/571224503.db2.gz	IGIWMSQJNVGVPB-YBOAYWMSSA-N	-1	1	420.425	2.208	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000004594385	132279735	/nfs/dbraw/zinc/27/97/35/132279735.db2.gz	WHOQXNBDZSLJMB-UZLBHIALSA-N	-1	1	400.435	2.375	50	5		HEBAMM
CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S	ZINC000008742946	132333034	/nfs/dbraw/zinc/33/30/34/132333034.db2.gz	VLVUMFFSSUZIMU-BEFAXECRSA-N	-1	1	402.476	2.148	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@@H]32)C1=O	ZINC000245329045	571224743	/nfs/dbraw/zinc/22/47/43/571224743.db2.gz	XFCKPAHRJYWKFD-NABQRDIGSA-N	-1	1	416.434	2.448	50	5		HEBAMM
COc1cccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)c1OC	ZINC000102890622	560832945	/nfs/dbraw/zinc/83/29/45/560832945.db2.gz	HYJZTRGMCUCHGI-CRAIPNDOSA-N	-1	1	411.370	2.213	50	5		HEBAMM
CCCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)[N-]C1=S	ZINC000230042035	568804435	/nfs/dbraw/zinc/80/44/35/568804435.db2.gz	AIXQXEUJEZHUCT-HNAYVOBHSA-N	-1	1	402.476	2.150	50	5		HEBAMM
CC(=O)N1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1	ZINC000005829175	568824639	/nfs/dbraw/zinc/82/46/39/568824639.db2.gz	XMSSOZUZDOVZMG-UHFFFAOYSA-N	-1	1	404.448	2.064	50	5		HEBAMM
COc1cc(CC[N-]S(=O)(=O)c2cc(F)ccc2F)c([N+](=O)[O-])cc1OC	ZINC000015362707	568881414	/nfs/dbraw/zinc/88/14/14/568881414.db2.gz	RFWWDRMKTIJADQ-UHFFFAOYSA-N	-1	1	402.375	2.411	50	5		HEBAMM
C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=S)N(C4CC4)C3=O)[C@@H]2C1	ZINC000017057399	569272539	/nfs/dbraw/zinc/27/25/39/569272539.db2.gz	FOKAVCWXEQFMQC-MGZSFGTLSA-N	-1	1	414.487	2.148	50	5		HEBAMM
CC(C)OCCCNC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O	ZINC000004599947	558835440	/nfs/dbraw/zinc/83/54/40/558835440.db2.gz	NYLKZFMRACMIJR-SFHVURJKSA-N	-1	1	401.419	2.112	50	5		HEBAMM
Cc1cc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)n(-c2nc3c(c(=O)[n-]2)CCC3)n1	ZINC000007423087	569237799	/nfs/dbraw/zinc/23/77/99/569237799.db2.gz	GKJRLZYJTAPEHM-JXMROGBWSA-N	-1	1	406.402	2.313	50	5		HEBAMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000004594382	132279699	/nfs/dbraw/zinc/27/96/99/132279699.db2.gz	WHOQXNBDZSLJMB-OXQOHEQNSA-N	-1	1	400.435	2.375	50	5		HEBAMM
NC(=O)C1CCN(c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])CC1	ZINC000005829284	132308198	/nfs/dbraw/zinc/30/81/98/132308198.db2.gz	HPWDVPUOVNRMBQ-UHFFFAOYSA-N	-1	1	404.448	2.097	50	5		HEBAMM
CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	ZINC000009016116	132335037	/nfs/dbraw/zinc/33/50/37/132335037.db2.gz	XTCLYUDAUYPXRY-UZLBHIALSA-N	-1	1	400.435	2.373	50	5		HEBAMM
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(C)ccc3[O-])CC2)c([N+](=O)[O-])c1	ZINC000040155557	571202661	/nfs/dbraw/zinc/20/26/61/571202661.db2.gz	GAJDJZYBKJADFG-UHFFFAOYSA-N	-1	1	419.459	2.322	50	5		HEBAMM
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