smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(CC(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-]	ZINC000003650161	552401588	/nfs/dbraw/zinc/40/15/88/552401588.db2.gz	GKKNADBAILCZBM-UHFFFAOYSA-N	1	2	501.551	3.020	50	5		KGBALO
Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12	ZINC000004787346	552482149	/nfs/dbraw/zinc/48/21/49/552482149.db2.gz	DGCYYTXNLVRQKM-UHFFFAOYSA-N	1	2	532.601	3.356	50	5		KGBALO
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1	ZINC000012376423	553361500	/nfs/dbraw/zinc/36/15/00/553361500.db2.gz	GIGRYAROVNOOBB-RBJSKKJNSA-N	1	2	511.538	3.111	50	5		KGBALO
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1	ZINC000012376423	553361498	/nfs/dbraw/zinc/36/14/98/553361498.db2.gz	GIGRYAROVNOOBB-RBJSKKJNSA-N	1	2	511.538	3.111	50	5		KGBALO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000012546854	553391974	/nfs/dbraw/zinc/39/19/74/553391974.db2.gz	DRXGSBNNIVHQHF-UHFFFAOYSA-N	1	2	502.593	3.210	50	5		KGBALO
COc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C2CCCC2)c([N+](=O)[O-])c1	ZINC000012566619	553397101	/nfs/dbraw/zinc/39/71/01/553397101.db2.gz	SQISMIULRHMBMT-UHFFFAOYSA-N	1	2	501.496	3.342	50	5		KGBALO
O=C(NCC[NH+]1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000016493210	553566668	/nfs/dbraw/zinc/56/66/68/553566668.db2.gz	AOSIFJFJMNETOR-UHFFFAOYSA-N	1	2	504.975	3.382	50	5		KGBALO
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC[NH+]2CCOCC2)cc1	ZINC000016711571	553574979	/nfs/dbraw/zinc/57/49/79/553574979.db2.gz	KRXXLBWQEOUKAX-NKFKGCMQSA-N	1	2	504.543	3.383	50	5		KGBALO
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCC[NH+]1CCOCC1	ZINC000019842861	553623369	/nfs/dbraw/zinc/62/33/69/553623369.db2.gz	KBFMMYPHECTCPG-UHFFFAOYSA-N	1	2	525.631	3.003	50	5		KGBALO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000020442141	553649588	/nfs/dbraw/zinc/64/95/88/553649588.db2.gz	WNYNYQIBABOJEV-QPXQOZNCSA-N	1	2	511.332	3.097	50	5		KGBALO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000020442141	553649587	/nfs/dbraw/zinc/64/95/87/553649587.db2.gz	WNYNYQIBABOJEV-QPXQOZNCSA-N	1	2	511.332	3.097	50	5		KGBALO
O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCN(c2cccc[nH+]2)CC1	ZINC000020663609	553686160	/nfs/dbraw/zinc/68/61/60/553686160.db2.gz	DZTUWNWNFNJNCH-UHFFFAOYSA-N	1	2	502.499	3.204	50	5		KGBALO
COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCC[NH+]2CCOCC2)cc1	ZINC000022215555	553727705	/nfs/dbraw/zinc/72/77/05/553727705.db2.gz	IJORLHVDTPPHBH-MOHJPFBDSA-N	1	2	520.542	3.083	50	5		KGBALO
O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000025514185	553809440	/nfs/dbraw/zinc/80/94/40/553809440.db2.gz	RIBAYXPIBAGAJP-UHFFFAOYSA-N	1	2	517.995	3.411	50	5		KGBALO
Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCN(c5ccc(F)cc5)CC4)nc(N(C)C)c3C2)cc1[N+](=O)[O-]	ZINC000034756326	553999186	/nfs/dbraw/zinc/99/91/86/553999186.db2.gz	SYBXLJCRGZBCDK-UHFFFAOYSA-N	1	2	519.581	3.423	50	5		KGBALO
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036144769	554196944	/nfs/dbraw/zinc/19/69/44/554196944.db2.gz	QQVIWVAXNAVEQJ-UHFFFAOYSA-N	1	2	516.352	3.386	50	5		KGBALO
O=C(NC1CCN(c2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000037525223	554250578	/nfs/dbraw/zinc/25/05/78/554250578.db2.gz	HCLNUGDCDRKWHB-UHFFFAOYSA-N	1	2	514.586	3.351	50	5		KGBALO
COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)c1	ZINC000038140812	554264474	/nfs/dbraw/zinc/26/44/74/554264474.db2.gz	FQIWMIORTRQADY-UHFFFAOYSA-N	1	2	540.598	3.371	50	5		KGBALO
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCC[NH+]1CCOCC1	ZINC000038154604	554273379	/nfs/dbraw/zinc/27/33/79/554273379.db2.gz	FYOQHCKIWSPUFH-UHFFFAOYSA-N	1	2	544.461	3.157	50	5		KGBALO
Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cccc([N+](=O)[O-])c2)cc1	ZINC000059596102	554408594	/nfs/dbraw/zinc/40/85/94/554408594.db2.gz	VOJPEBILSIKPRT-UHFFFAOYSA-N	1	2	552.609	3.172	50	5		KGBALO
CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c3nc4nc5ccccc5c-4nn31)C[N@H+](C)CC2	ZINC000096929409	553758241	/nfs/dbraw/zinc/75/82/41/553758241.db2.gz	UVECAUSNPDCAPG-UHFFFAOYSA-N	1	2	522.616	3.111	50	5		KGBALO
CCOC(=O)c1c2c(sc1NC(=O)CSc1n[nH]c3nc4nc5ccccc5c-4nn31)C[N@@H+](C)CC2	ZINC000096929409	553758240	/nfs/dbraw/zinc/75/82/40/553758240.db2.gz	UVECAUSNPDCAPG-UHFFFAOYSA-N	1	2	522.616	3.111	50	5		KGBALO
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3nc4[nH]c5ccccc5c4nn31)C[N@H+](C)CC2	ZINC000096929409	553758238	/nfs/dbraw/zinc/75/82/38/553758238.db2.gz	UVECAUSNPDCAPG-UHFFFAOYSA-N	1	2	522.616	3.111	50	5		KGBALO
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc3nc4[nH]c5ccccc5c4nn31)C[N@@H+](C)CC2	ZINC000096929409	553758237	/nfs/dbraw/zinc/75/82/37/553758237.db2.gz	UVECAUSNPDCAPG-UHFFFAOYSA-N	1	2	522.616	3.111	50	5		KGBALO
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000097949734	553802869	/nfs/dbraw/zinc/80/28/69/553802869.db2.gz	AGUZANMLLIOCQY-UHFFFAOYSA-N	1	2	530.379	3.382	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1	ZINC000098008891	554067790	/nfs/dbraw/zinc/06/77/90/554067790.db2.gz	WZRZQGAKQAARFH-VAVYLYDRSA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1	ZINC000098008891	554067785	/nfs/dbraw/zinc/06/77/85/554067785.db2.gz	WZRZQGAKQAARFH-VAVYLYDRSA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1	ZINC000098008892	554067937	/nfs/dbraw/zinc/06/79/37/554067937.db2.gz	WZRZQGAKQAARFH-IRPSRAIASA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@@H]43)C2=O)cc1	ZINC000098008892	554067935	/nfs/dbraw/zinc/06/79/35/554067935.db2.gz	WZRZQGAKQAARFH-IRPSRAIASA-N	1	2	541.564	3.120	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360119	554742004	/nfs/dbraw/zinc/74/20/04/554742004.db2.gz	WXISZQRTXDFNMX-MOLUGRFGSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360119	554742002	/nfs/dbraw/zinc/74/20/02/554742002.db2.gz	WXISZQRTXDFNMX-MOLUGRFGSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360171	554742071	/nfs/dbraw/zinc/74/20/71/554742071.db2.gz	XAZHWDYKSSFUII-MOLUGRFGSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360171	554742069	/nfs/dbraw/zinc/74/20/69/554742069.db2.gz	XAZHWDYKSSFUII-MOLUGRFGSA-N	1	2	533.544	3.443	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360200	554742027	/nfs/dbraw/zinc/74/20/27/554742027.db2.gz	CWAFBVSSLNKRAU-PFGOARBGSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000101360200	554742025	/nfs/dbraw/zinc/74/20/25/554742025.db2.gz	CWAFBVSSLNKRAU-PFGOARBGSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101468686	554781001	/nfs/dbraw/zinc/78/10/01/554781001.db2.gz	CWAFBVSSLNKRAU-RHRDVFBWSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101468686	554780999	/nfs/dbraw/zinc/78/09/99/554780999.db2.gz	CWAFBVSSLNKRAU-RHRDVFBWSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101468692	554781067	/nfs/dbraw/zinc/78/10/67/554781067.db2.gz	CWAFBVSSLNKRAU-LUASENJMSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101468692	554781065	/nfs/dbraw/zinc/78/10/65/554781065.db2.gz	CWAFBVSSLNKRAU-LUASENJMSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101471326	554781689	/nfs/dbraw/zinc/78/16/89/554781689.db2.gz	XAZHWDYKSSFUII-NIVHOULJSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101471326	554781686	/nfs/dbraw/zinc/78/16/86/554781686.db2.gz	XAZHWDYKSSFUII-NIVHOULJSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101471328	554781716	/nfs/dbraw/zinc/78/17/16/554781716.db2.gz	XAZHWDYKSSFUII-RFFSZZMTSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101471328	554781714	/nfs/dbraw/zinc/78/17/14/554781714.db2.gz	XAZHWDYKSSFUII-RFFSZZMTSA-N	1	2	533.544	3.443	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101484003	554785089	/nfs/dbraw/zinc/78/50/89/554785089.db2.gz	WXISZQRTXDFNMX-NIVHOULJSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101484003	554785088	/nfs/dbraw/zinc/78/50/88/554785088.db2.gz	WXISZQRTXDFNMX-NIVHOULJSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101484005	554785086	/nfs/dbraw/zinc/78/50/86/554785086.db2.gz	WXISZQRTXDFNMX-RFFSZZMTSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000101484005	554785085	/nfs/dbraw/zinc/78/50/85/554785085.db2.gz	WXISZQRTXDFNMX-RFFSZZMTSA-N	1	2	549.543	3.143	50	5		KGBALO
O=C1[C@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491299	554786100	/nfs/dbraw/zinc/78/61/00/554786100.db2.gz	JKKVNHRVSMWZCJ-CDLOMYRSSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491299	554786098	/nfs/dbraw/zinc/78/60/98/554786098.db2.gz	JKKVNHRVSMWZCJ-CDLOMYRSSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491303	554786078	/nfs/dbraw/zinc/78/60/78/554786078.db2.gz	JKKVNHRVSMWZCJ-HZTMJRFTSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491303	554786077	/nfs/dbraw/zinc/78/60/77/554786077.db2.gz	JKKVNHRVSMWZCJ-HZTMJRFTSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491307	554786082	/nfs/dbraw/zinc/78/60/82/554786082.db2.gz	JKKVNHRVSMWZCJ-PHBCIFJZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491307	554786081	/nfs/dbraw/zinc/78/60/81/554786081.db2.gz	JKKVNHRVSMWZCJ-PHBCIFJZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491310	554786070	/nfs/dbraw/zinc/78/60/70/554786070.db2.gz	JKKVNHRVSMWZCJ-OODISRMCSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000101491310	554786069	/nfs/dbraw/zinc/78/60/69/554786069.db2.gz	JKKVNHRVSMWZCJ-OODISRMCSA-N	1	2	519.517	3.135	50	5		KGBALO
COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000103003201	555201911	/nfs/dbraw/zinc/20/19/11/555201911.db2.gz	JGVCMHIVSIOWNF-UFHPHHKVSA-N	1	2	555.653	3.385	50	5		KGBALO
COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000103003202	555201934	/nfs/dbraw/zinc/20/19/34/555201934.db2.gz	JGVCMHIVSIOWNF-YWEHKCAJSA-N	1	2	555.653	3.385	50	5		KGBALO
COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000103003204	555201948	/nfs/dbraw/zinc/20/19/48/555201948.db2.gz	JGVCMHIVSIOWNF-RBJSKKJNSA-N	1	2	555.653	3.385	50	5		KGBALO
COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-]	ZINC000103003206	555201846	/nfs/dbraw/zinc/20/18/46/555201846.db2.gz	JGVCMHIVSIOWNF-CUBQBAPOSA-N	1	2	555.653	3.385	50	5		KGBALO
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1	ZINC000103022441	555213673	/nfs/dbraw/zinc/21/36/73/555213673.db2.gz	GIGRYAROVNOOBB-CUBQBAPOSA-N	1	2	511.538	3.111	50	5		KGBALO
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1	ZINC000103022441	555213670	/nfs/dbraw/zinc/21/36/70/555213670.db2.gz	GIGRYAROVNOOBB-CUBQBAPOSA-N	1	2	511.538	3.111	50	5		KGBALO
O=C(CN(CCC[NH+]1CCOCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)N(Cc1ccco1)Cc1ccccc1	ZINC000103411325	555396880	/nfs/dbraw/zinc/39/68/80/555396880.db2.gz	AVDNVCYGIRKPOO-UHFFFAOYSA-N	1	2	556.641	3.130	50	5		KGBALO
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000108522840	571425969	/nfs/dbraw/zinc/42/59/69/571425969.db2.gz	JKKVNHRVSMWZCJ-HNFJUSDZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000108522840	571425968	/nfs/dbraw/zinc/42/59/68/571425968.db2.gz	JKKVNHRVSMWZCJ-HNFJUSDZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000108522843	571426166	/nfs/dbraw/zinc/42/61/66/571426166.db2.gz	JKKVNHRVSMWZCJ-CMSZEEODSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000108522843	571426165	/nfs/dbraw/zinc/42/61/65/571426165.db2.gz	JKKVNHRVSMWZCJ-CMSZEEODSA-N	1	2	519.517	3.135	50	5		KGBALO
COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21	ZINC000110564775	571431644	/nfs/dbraw/zinc/43/16/44/571431644.db2.gz	UWOSZSPKPAQUJM-GYKHTSFTSA-N	1	2	545.548	3.217	50	5		KGBALO
COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21	ZINC000195529704	571563472	/nfs/dbraw/zinc/56/34/72/571563472.db2.gz	UWOSZSPKPAQUJM-DOUCHOMGSA-N	1	2	545.548	3.217	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226890653	572144620	/nfs/dbraw/zinc/14/46/20/572144620.db2.gz	WXISZQRTXDFNMX-NVNPJPSRSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226890653	572144617	/nfs/dbraw/zinc/14/46/17/572144617.db2.gz	WXISZQRTXDFNMX-NVNPJPSRSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226896319	572144547	/nfs/dbraw/zinc/14/45/47/572144547.db2.gz	CWAFBVSSLNKRAU-LKYDWOEASA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226896319	572144543	/nfs/dbraw/zinc/14/45/43/572144543.db2.gz	CWAFBVSSLNKRAU-LKYDWOEASA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226914594	572145168	/nfs/dbraw/zinc/14/51/68/572145168.db2.gz	XAZHWDYKSSFUII-NVNPJPSRSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226914594	572145165	/nfs/dbraw/zinc/14/51/65/572145165.db2.gz	XAZHWDYKSSFUII-NVNPJPSRSA-N	1	2	533.544	3.443	50	5		KGBALO
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226939334	572146255	/nfs/dbraw/zinc/14/62/55/572146255.db2.gz	JKKVNHRVSMWZCJ-MVPDCNEZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1CCC[N@@H+]1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000226939334	572146250	/nfs/dbraw/zinc/14/62/50/572146250.db2.gz	JKKVNHRVSMWZCJ-MVPDCNEZSA-N	1	2	519.517	3.135	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229851722	572161042	/nfs/dbraw/zinc/16/10/42/572161042.db2.gz	WXISZQRTXDFNMX-CCPXWOOUSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229851722	572161039	/nfs/dbraw/zinc/16/10/39/572161039.db2.gz	WXISZQRTXDFNMX-CCPXWOOUSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229867716	572163042	/nfs/dbraw/zinc/16/30/42/572163042.db2.gz	XAZHWDYKSSFUII-CCPXWOOUSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229867716	572163039	/nfs/dbraw/zinc/16/30/39/572163039.db2.gz	XAZHWDYKSSFUII-CCPXWOOUSA-N	1	2	533.544	3.443	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229875959	572164500	/nfs/dbraw/zinc/16/45/00/572164500.db2.gz	CWAFBVSSLNKRAU-DIKZQZFXSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000229875959	572164495	/nfs/dbraw/zinc/16/44/95/572164495.db2.gz	CWAFBVSSLNKRAU-DIKZQZFXSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000229906425	572168422	/nfs/dbraw/zinc/16/84/22/572168422.db2.gz	WNYNYQIBABOJEV-YWNPBTLJSA-N	1	2	511.332	3.097	50	5		KGBALO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000229906425	572168419	/nfs/dbraw/zinc/16/84/19/572168419.db2.gz	WNYNYQIBABOJEV-YWNPBTLJSA-N	1	2	511.332	3.097	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1	ZINC000230055754	572181663	/nfs/dbraw/zinc/18/16/63/572181663.db2.gz	WZRZQGAKQAARFH-SVEHJYQDSA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1	ZINC000230055754	572181661	/nfs/dbraw/zinc/18/16/61/572181661.db2.gz	WZRZQGAKQAARFH-SVEHJYQDSA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1	ZINC000230055762	572181617	/nfs/dbraw/zinc/18/16/17/572181617.db2.gz	WZRZQGAKQAARFH-ABYGYWHVSA-N	1	2	541.564	3.120	50	5		KGBALO
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@H+](Cc5ccccc5)C[C@H]43)C2=O)cc1	ZINC000230055762	572181613	/nfs/dbraw/zinc/18/16/13/572181613.db2.gz	WZRZQGAKQAARFH-ABYGYWHVSA-N	1	2	541.564	3.120	50	5		KGBALO
O=C1[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000245239999	572213562	/nfs/dbraw/zinc/21/35/62/572213562.db2.gz	JKKVNHRVSMWZCJ-SEAFADMZSA-N	1	2	519.517	3.135	50	5		KGBALO
O=C1[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	ZINC000245239999	572213561	/nfs/dbraw/zinc/21/35/61/572213561.db2.gz	JKKVNHRVSMWZCJ-SEAFADMZSA-N	1	2	519.517	3.135	50	5		KGBALO
COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21	ZINC000245284915	572225781	/nfs/dbraw/zinc/22/57/81/572225781.db2.gz	UWOSZSPKPAQUJM-MNGFJMBLSA-N	1	2	545.548	3.217	50	5		KGBALO
COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21	ZINC000245284916	572225633	/nfs/dbraw/zinc/22/56/33/572225633.db2.gz	UWOSZSPKPAQUJM-RGYUWNBKSA-N	1	2	545.548	3.217	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245309439	572227670	/nfs/dbraw/zinc/22/76/70/572227670.db2.gz	CWAFBVSSLNKRAU-QWPFQWAGSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245309439	572227669	/nfs/dbraw/zinc/22/76/69/572227669.db2.gz	CWAFBVSSLNKRAU-QWPFQWAGSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245309441	572227446	/nfs/dbraw/zinc/22/74/46/572227446.db2.gz	CWAFBVSSLNKRAU-XAOHGYBUSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245309441	572227445	/nfs/dbraw/zinc/22/74/45/572227445.db2.gz	CWAFBVSSLNKRAU-XAOHGYBUSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312782	572230257	/nfs/dbraw/zinc/23/02/57/572230257.db2.gz	WXISZQRTXDFNMX-BXZATZBJSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312782	572230254	/nfs/dbraw/zinc/23/02/54/572230254.db2.gz	WXISZQRTXDFNMX-BXZATZBJSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312783	572230272	/nfs/dbraw/zinc/23/02/72/572230272.db2.gz	WXISZQRTXDFNMX-HUULLNBQSA-N	1	2	549.543	3.143	50	5		KGBALO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312783	572230270	/nfs/dbraw/zinc/23/02/70/572230270.db2.gz	WXISZQRTXDFNMX-HUULLNBQSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312789	572230105	/nfs/dbraw/zinc/23/01/05/572230105.db2.gz	XAZHWDYKSSFUII-BXZATZBJSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312789	572230104	/nfs/dbraw/zinc/23/01/04/572230104.db2.gz	XAZHWDYKSSFUII-BXZATZBJSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312790	572230425	/nfs/dbraw/zinc/23/04/25/572230425.db2.gz	XAZHWDYKSSFUII-HUULLNBQSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000245312790	572230423	/nfs/dbraw/zinc/23/04/23/572230423.db2.gz	XAZHWDYKSSFUII-HUULLNBQSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	ZINC000248129670	572254648	/nfs/dbraw/zinc/25/46/48/572254648.db2.gz	WNYNYQIBABOJEV-LVBDUCALSA-N	1	2	511.332	3.097	50	5		KGBALO
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COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000252347112	572260210	/nfs/dbraw/zinc/26/02/10/572260210.db2.gz	WXISZQRTXDFNMX-MTBINSJKSA-N	1	2	549.543	3.143	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000252347113	572260219	/nfs/dbraw/zinc/26/02/19/572260219.db2.gz	XAZHWDYKSSFUII-MTBINSJKSA-N	1	2	533.544	3.443	50	5		KGBALO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	ZINC000252347113	572260217	/nfs/dbraw/zinc/26/02/17/572260217.db2.gz	XAZHWDYKSSFUII-MTBINSJKSA-N	1	2	533.544	3.443	50	5		KGBALO
COC(=O)C[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O	ZINC000604419593	1059568831	/nfs/dbraw/zinc/56/88/31/1059568831.db2.gz	GSZQVOLYESAZQG-IBGZPJMESA-N	1	2	536.570	3.373	50	5		KGBALO
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