smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+][C@H]1CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1	ZINC001156660055	815372527	/nfs/dbraw/zinc/37/25/27/815372527.db2.gz	MAYGOOWIMMUAKT-SECBINFHSA-N	2	1	264.289	-0.173	20	5		CBBDMP
COC(=O)[C@H](C[NH3+])C[NH2+][C@H]1CC[C@H](C[N+](=O)[O-])C1	ZINC001168977846	820199144	/nfs/dbraw/zinc/19/91/44/820199144.db2.gz	MXKMTCPHIPHOQB-AEJSXWLSSA-N	2	1	259.306	-0.231	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)c1	ZINC000359276040	419953054	/nfs/dbraw/zinc/95/30/54/419953054.db2.gz	LRPYBUMXQAPDBD-NXEZZACHSA-N	2	1	251.290	-0.058	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@@H](O)c1cccc([N+](=O)[O-])c1	ZINC000843078598	583200305	/nfs/dbraw/zinc/20/03/05/583200305.db2.gz	QUMMENGPWZDQSM-VXGBXAGGSA-N	2	1	269.301	-0.202	20	5		CBBDMP
[NH3+]Cc1ncn(-c2ncnc(C3C[NH2+]C3)c2[N+](=O)[O-])n1	ZINC001168753295	820174709	/nfs/dbraw/zinc/17/47/09/820174709.db2.gz	BKJQHNOHJQTBNG-UHFFFAOYSA-N	2	1	276.260	-0.889	20	5		CBBDMP
O=[N+]([O-])C[C@@H]1CC[C@H]([NH2+]CCC[NH+](CCO)CCO)C1	ZINC001168967638	820198055	/nfs/dbraw/zinc/19/80/55/820198055.db2.gz	RQLDYAPRQNNKHM-OLZOCXBDSA-N	2	1	289.376	-0.302	20	5		CBBDMP
CC[C@@]([NH3+])(CO)Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-]	ZINC001170863825	820330097	/nfs/dbraw/zinc/33/00/97/820330097.db2.gz	FNAZHFOGVIMHAP-NSHDSACASA-N	2	1	282.304	-0.459	20	5		CBBDMP
C[NH2+]C[C@H]1CC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC001350908264	891064519	/nfs/dbraw/zinc/06/45/19/891064519.db2.gz	CAIRCBPLKBETHL-PWSUYJOCSA-N	2	1	283.332	-0.307	20	5		CBBDMP
C[NH2+]C[C@@H]1CC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC001350908262	891064700	/nfs/dbraw/zinc/06/47/00/891064700.db2.gz	CAIRCBPLKBETHL-JQWIXIFHSA-N	2	1	283.332	-0.307	20	5		CBBDMP
C[N@@H+](CCn1ccc([N+](=O)[O-])n1)CCN1CC[NH2+]CC1	ZINC000592472304	355155471	/nfs/dbraw/zinc/15/54/71/355155471.db2.gz	VXNAOZNQFRESMM-UHFFFAOYSA-N	2	1	282.348	-0.372	20	5		CBBDMP
C[N@@H+](CCOCC[NH3+])CCn1ccc([N+](=O)[O-])n1	ZINC000600736166	355564228	/nfs/dbraw/zinc/56/42/28/355564228.db2.gz	QRLZVVXAONRVPP-UHFFFAOYSA-N	2	1	257.294	-0.302	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000519660269	420386584	/nfs/dbraw/zinc/38/65/84/420386584.db2.gz	ZGZJZTNIXDMBAO-VXGBXAGGSA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[NH+](C)CCN(CC[NH+](C)C)C(=O)[C@@H]1CC1[N+](=O)[O-]	ZINC000839693208	583158189	/nfs/dbraw/zinc/15/81/89/583158189.db2.gz	NLCACLZGGMOQBW-GHMZBOCLSA-N	2	1	272.349	-0.397	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000843081721	583200776	/nfs/dbraw/zinc/20/07/76/583200776.db2.gz	UQTALSYGTDQZQI-RYUDHWBXSA-N	2	1	269.301	-0.202	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2CC[C@@]3(CC[NH2+]C3)C2)c1	ZINC000923331667	658215620	/nfs/dbraw/zinc/21/56/20/658215620.db2.gz	MQHMXNHAXGKDQY-QWHCGFSZSA-N	2	1	295.343	-0.162	20	5		CBBDMP
O=[N+]([O-])C[C@H]1CC[C@H]([NH2+]CCC[NH+](CCO)CCO)C1	ZINC001168967640	820197780	/nfs/dbraw/zinc/19/77/80/820197780.db2.gz	RQLDYAPRQNNKHM-STQMWFEESA-N	2	1	289.376	-0.302	20	5		CBBDMP
COC(=O)[C@H](C[NH3+])C[NH2+][C@H]1CC[C@@H](C[N+](=O)[O-])C1	ZINC001168977847	820198755	/nfs/dbraw/zinc/19/87/55/820198755.db2.gz	MXKMTCPHIPHOQB-BBBLOLIVSA-N	2	1	259.306	-0.231	20	5		CBBDMP
NC(=O)c1cc([N+](=O)[O-])cnc1N[C@@H]([NH3+])CCC[NH3+]	ZINC001170898153	820332980	/nfs/dbraw/zinc/33/29/80/820332980.db2.gz	LQPGNNYUFGWVMA-MRVPVSSYSA-N	2	1	268.277	-0.476	20	5		CBBDMP
C[C@H](C[N+](C)(C)C)OCC(=O)N1CC[NH+](C)CC1	ZINC001222542420	825216137	/nfs/dbraw/zinc/21/61/37/825216137.db2.gz	DAXABZFJBHGWOM-GFCCVEGCSA-N	2	1	258.386	-0.128	20	5		CBBDMP
C[N+](C)(C)C[C@H](O)CC(=O)OCCC[NH+]1CCOCC1	ZINC001224870528	825250887	/nfs/dbraw/zinc/25/08/87/825250887.db2.gz	SMTKMFAGOKYQTI-CYBMUJFWSA-N	2	1	289.396	-0.291	20	5		CBBDMP
C[NH+]1CCC([NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000037887435	351410389	/nfs/dbraw/zinc/41/03/89/351410389.db2.gz	IXETXFGYNFLXPR-GFCCVEGCSA-N	2	1	283.332	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH2+]C[C@@H](O)C[NH+]2CCCC2)c1	ZINC000600727779	355562972	/nfs/dbraw/zinc/56/29/72/355562972.db2.gz	MLRPACCGCJCHKP-GFCCVEGCSA-N	2	1	283.332	-0.162	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH2+]C[C@H](O)C[NH+]2CCCC2)c1	ZINC000600727785	355563190	/nfs/dbraw/zinc/56/31/90/355563190.db2.gz	MLRPACCGCJCHKP-LBPRGKRZSA-N	2	1	283.332	-0.162	20	5		CBBDMP
Cn1cc(C[N@@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603430066	355715130	/nfs/dbraw/zinc/71/51/30/355715130.db2.gz	RAYCAYDUSVDYML-LBPRGKRZSA-N	2	1	294.359	-0.192	20	5		CBBDMP
Cn1cc(C[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603430066	355715133	/nfs/dbraw/zinc/71/51/33/355715133.db2.gz	RAYCAYDUSVDYML-LBPRGKRZSA-N	2	1	294.359	-0.192	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)c1	ZINC000610336111	355777899	/nfs/dbraw/zinc/77/78/99/355777899.db2.gz	KHAMQPCWBTWWGP-JBLDHEPKSA-N	2	1	281.316	-0.697	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000843078593	583200254	/nfs/dbraw/zinc/20/02/54/583200254.db2.gz	QUMMENGPWZDQSM-NEPJUHHUSA-N	2	1	269.301	-0.202	20	5		CBBDMP
O=[N+]([O-])C[C@H]1CC[C@@H]([NH2+]CCC[NH+](CCO)CCO)C1	ZINC001168967639	820198100	/nfs/dbraw/zinc/19/81/00/820198100.db2.gz	RQLDYAPRQNNKHM-QWHCGFSZSA-N	2	1	289.376	-0.302	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@]3(CC[NH2+]C3)C2)c1	ZINC000923331666	658218020	/nfs/dbraw/zinc/21/80/20/658218020.db2.gz	MQHMXNHAXGKDQY-OLZOCXBDSA-N	2	1	295.343	-0.162	20	5		CBBDMP
O=[N+]([O-])c1cnc(N2CC[N@H+]3CC[C@@H]3C2)nc1C1C[NH2+]C1	ZINC001158435530	815529639	/nfs/dbraw/zinc/52/96/39/815529639.db2.gz	DVFWLPHDPBWELI-SNVBAGLBSA-N	2	1	290.327	-0.034	20	5		CBBDMP
O=[N+]([O-])C[C@@H]1CC[C@@H]([NH2+]CCC[NH+](CCO)CCO)C1	ZINC001168967637	820197645	/nfs/dbraw/zinc/19/76/45/820197645.db2.gz	RQLDYAPRQNNKHM-CHWSQXEVSA-N	2	1	289.376	-0.302	20	5		CBBDMP
COC(=O)[C@H](C[NH3+])C[NH2+][C@@H]1CC[C@@H](C[N+](=O)[O-])C1	ZINC001168977849	820198631	/nfs/dbraw/zinc/19/86/31/820198631.db2.gz	MXKMTCPHIPHOQB-OPRDCNLKSA-N	2	1	259.306	-0.231	20	5		CBBDMP
O=[N+]([O-])C[C@@H]1CC[C@H](N2CC[NH2+]CCNCC[NH2+]CC2)C1	ZINC001246817945	825714582	/nfs/dbraw/zinc/71/45/82/825714582.db2.gz	BHUGDNJQRNVAJH-KGLIPLIRSA-N	2	1	299.419	-0.484	20	5		CBBDMP
C[NH2+]C[C@H]1CC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC001350908267	891064452	/nfs/dbraw/zinc/06/44/52/891064452.db2.gz	CAIRCBPLKBETHL-ZYHUDNBSSA-N	2	1	283.332	-0.307	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)c1	ZINC000359276041	419954911	/nfs/dbraw/zinc/95/49/11/419954911.db2.gz	LRPYBUMXQAPDBD-UWVGGRQHSA-N	2	1	251.290	-0.058	20	5		CBBDMP
C[NH2+]CCC[N@@H+](C)C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000923377027	658246150	/nfs/dbraw/zinc/24/61/50/658246150.db2.gz	FBIWYWSWTRBEQA-NSHDSACASA-N	2	1	271.321	-0.307	20	5		CBBDMP
C[C@]12C[NH2+]C[C@H]1C[N@H+](C[C@H](O)Cn1cc([N+](=O)[O-])cn1)C2	ZINC000923428771	658275080	/nfs/dbraw/zinc/27/50/80/658275080.db2.gz	ZJIZFQIWDKLQEM-WCFLWFBJSA-N	2	1	295.343	-0.307	20	5		CBBDMP
C[C@]12C[NH2+]C[C@H]1C[N@@H+](C[C@H](O)Cn1cc([N+](=O)[O-])cn1)C2	ZINC000923428771	658275089	/nfs/dbraw/zinc/27/50/89/658275089.db2.gz	ZJIZFQIWDKLQEM-WCFLWFBJSA-N	2	1	295.343	-0.307	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)n1	ZINC001326583649	885075033	/nfs/dbraw/zinc/07/50/33/885075033.db2.gz	KJCIVEAJCPAXGQ-LBPRGKRZSA-N	2	1	294.359	-0.229	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000584172815	327057426	/nfs/dbraw/zinc/05/74/26/327057426.db2.gz	GZBLCZJEXNWCDC-QWRGUYRKSA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000584172816	327057438	/nfs/dbraw/zinc/05/74/38/327057438.db2.gz	GZBLCZJEXNWCDC-WDEREUQCSA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[N@H+](C[C@@H](O)C[NH2+]CCn1cc([N+](=O)[O-])cn1)C1CC1	ZINC000577503495	335361066	/nfs/dbraw/zinc/36/10/66/335361066.db2.gz	QXPQQTYGZHMOQT-LBPRGKRZSA-N	2	1	283.332	-0.164	20	5		CBBDMP
C[N@@H+](C[C@@H](O)C[NH2+]CCn1cc([N+](=O)[O-])cn1)C1CC1	ZINC000577503495	335361068	/nfs/dbraw/zinc/36/10/68/335361068.db2.gz	QXPQQTYGZHMOQT-LBPRGKRZSA-N	2	1	283.332	-0.164	20	5		CBBDMP
Cc1[nH+]ccn1CC[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000386388678	336172203	/nfs/dbraw/zinc/17/22/03/336172203.db2.gz	SYHXQEOTHJRMSB-LBPRGKRZSA-N	2	1	294.315	-0.053	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@@H](O)c1cccc([N+](=O)[O-])c1	ZINC000843078595	583200265	/nfs/dbraw/zinc/20/02/65/583200265.db2.gz	QUMMENGPWZDQSM-NWDGAFQWSA-N	2	1	269.301	-0.202	20	5		CBBDMP
C[N@@H+](C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C1CC[NH2+]CC1	ZINC000923279102	658188906	/nfs/dbraw/zinc/18/89/06/658188906.db2.gz	FAKUYJBHVYMTKU-GFCCVEGCSA-N	2	1	283.332	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2C[C@@H]3CC[NH2+]C[C@@H]3C2)c1	ZINC000923515455	658311780	/nfs/dbraw/zinc/31/17/80/658311780.db2.gz	GZXMORMLAOZIDT-LOWVWBTDSA-N	2	1	295.343	-0.307	20	5		CBBDMP
C[NH2+][C@@H]1CCN1c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1	ZINC001156660067	815372853	/nfs/dbraw/zinc/37/28/53/815372853.db2.gz	MAYGOOWIMMUAKT-VIFPVBQESA-N	2	1	264.289	-0.173	20	5		CBBDMP
C[NH2+]C[C@@H]1CC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC001350908259	891064566	/nfs/dbraw/zinc/06/45/66/891064566.db2.gz	CAIRCBPLKBETHL-CMPLNLGQSA-N	2	1	283.332	-0.307	20	5		CBBDMP
C[NH2+]CCOCC[N@@H+](C)CCn1ccc([N+](=O)[O-])n1	ZINC000600729806	355563062	/nfs/dbraw/zinc/56/30/62/355563062.db2.gz	XQPVOHIHVABQNQ-UHFFFAOYSA-N	2	1	271.321	-0.041	20	5		CBBDMP
Cn1cc(C[N@@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603430065	355715377	/nfs/dbraw/zinc/71/53/77/355715377.db2.gz	RAYCAYDUSVDYML-GFCCVEGCSA-N	2	1	294.359	-0.192	20	5		CBBDMP
Cn1cc(C[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])n1	ZINC000603430065	355715381	/nfs/dbraw/zinc/71/53/81/355715381.db2.gz	RAYCAYDUSVDYML-GFCCVEGCSA-N	2	1	294.359	-0.192	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[NH+]2CCC3(CC[NH2+]3)CC2)c1	ZINC000923379865	658246650	/nfs/dbraw/zinc/24/66/50/658246650.db2.gz	APTLSSOQYWQUOV-LBPRGKRZSA-N	2	1	295.343	-0.020	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[N@H+]2CC[C@H](N3CC[NH2+]CC3)C2)c1	ZINC000573447191	354912934	/nfs/dbraw/zinc/91/29/34/354912934.db2.gz	AZJBEAWLRPQNEX-LBPRGKRZSA-N	2	1	294.359	-0.229	20	5		CBBDMP
C[N@@H+](CCn1cc([N+](=O)[O-])cn1)CCN1CC[NH2+]CC1	ZINC000592984955	355188894	/nfs/dbraw/zinc/18/88/94/355188894.db2.gz	XEKSUFJBTDBCDD-UHFFFAOYSA-N	2	1	282.348	-0.372	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000584172813	327057307	/nfs/dbraw/zinc/05/73/07/327057307.db2.gz	GZBLCZJEXNWCDC-GHMZBOCLSA-N	2	1	299.327	-0.496	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@H]3[NH2+]CC[C@@H]3C2)c1	ZINC000923360128	658228400	/nfs/dbraw/zinc/22/84/00/658228400.db2.gz	WIEXXRIYPPFYGV-RAIGVLPGSA-N	2	1	295.343	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@H]3[NH2+]CC[C@@H]3C2)c1	ZINC000923360128	658228424	/nfs/dbraw/zinc/22/84/24/658228424.db2.gz	WIEXXRIYPPFYGV-RAIGVLPGSA-N	2	1	295.343	-0.164	20	5		CBBDMP
C[C@]12C[NH2+]C[C@H]1C[N@H+](C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C2	ZINC000923428769	658273583	/nfs/dbraw/zinc/27/35/83/658273583.db2.gz	ZJIZFQIWDKLQEM-CYZMBNFOSA-N	2	1	295.343	-0.307	20	5		CBBDMP
C[C@]12C[NH2+]C[C@H]1C[N@@H+](C[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C2	ZINC000923428769	658273590	/nfs/dbraw/zinc/27/35/90/658273590.db2.gz	ZJIZFQIWDKLQEM-CYZMBNFOSA-N	2	1	295.343	-0.307	20	5		CBBDMP
O=[N+]([O-])c1cnc(N2CC[N@H+]3CC[C@H]3C2)nc1C1C[NH2+]C1	ZINC001158435529	815529622	/nfs/dbraw/zinc/52/96/22/815529622.db2.gz	DVFWLPHDPBWELI-JTQLQIEISA-N	2	1	290.327	-0.034	20	5		CBBDMP
NC(=O)c1ccnc(NC(=[NH2+])NCCCC[NH3+])c1[N+](=O)[O-]	ZINC001167880460	820125371	/nfs/dbraw/zinc/12/53/71/820125371.db2.gz	OQSSIUNXPYBKHW-UHFFFAOYSA-N	2	1	295.303	-0.236	20	5		CBBDMP
CC[C@]([NH3+])(CO)Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-]	ZINC001170863823	820331097	/nfs/dbraw/zinc/33/10/97/820331097.db2.gz	FNAZHFOGVIMHAP-LLVKDONJSA-N	2	1	282.304	-0.459	20	5		CBBDMP
C[N@@H+](CCOCC[NH3+])CCn1cc([N+](=O)[O-])cn1	ZINC000600734593	355563662	/nfs/dbraw/zinc/56/36/62/355563662.db2.gz	HSKDIMASLMJRIB-UHFFFAOYSA-N	2	1	257.294	-0.302	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)n1	ZINC000359284823	419957100	/nfs/dbraw/zinc/95/71/00/419957100.db2.gz	VDJNDVZNZBZLJC-NXEZZACHSA-N	2	1	251.290	-0.058	20	5		CBBDMP
C[NH2+]CCC[N@@H+](C)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000923377023	658244973	/nfs/dbraw/zinc/24/49/73/658244973.db2.gz	FBIWYWSWTRBEQA-LLVKDONJSA-N	2	1	271.321	-0.307	20	5		CBBDMP
C[NH+]1CC2(CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1	ZINC001158867916	815550804	/nfs/dbraw/zinc/55/08/04/815550804.db2.gz	BMMKOTWROOEMKX-UHFFFAOYSA-N	2	1	290.327	-0.177	20	5		CBBDMP
N[C@@H](CCC[NH3+])Nc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1	ZINC001159788455	815595895	/nfs/dbraw/zinc/59/58/95/815595895.db2.gz	IMHTZRBVXURVCA-SECBINFHSA-N	2	1	281.320	-0.493	20	5		CBBDMP
NC(=O)c1cc([N+](=O)[O-])cnc1NC(=[NH2+])NCCCC[NH3+]	ZINC001167879214	820124667	/nfs/dbraw/zinc/12/46/67/820124667.db2.gz	ILZFYKACCLBAMV-UHFFFAOYSA-N	2	1	295.303	-0.236	20	5		CBBDMP
C[NH+]1CCC([NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000037887434	351410488	/nfs/dbraw/zinc/41/04/88/351410488.db2.gz	IXETXFGYNFLXPR-LBPRGKRZSA-N	2	1	283.332	-0.164	20	5		CBBDMP
C[NH2+]CCOCC[N@@H+](C)CCn1cc([N+](=O)[O-])cn1	ZINC000600728815	355563396	/nfs/dbraw/zinc/56/33/96/355563396.db2.gz	QYSMDPFDVDDVQB-UHFFFAOYSA-N	2	1	271.321	-0.041	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000519659825	420385442	/nfs/dbraw/zinc/38/54/42/420385442.db2.gz	ZGZJZTNIXDMBAO-NEPJUHHUSA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000519660265	420386980	/nfs/dbraw/zinc/38/69/80/420386980.db2.gz	ZGZJZTNIXDMBAO-RYUDHWBXSA-N	2	1	299.327	-0.496	20	5		CBBDMP
N[C@H](CCC[NH3+])Nc1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1	ZINC001159788456	815596843	/nfs/dbraw/zinc/59/68/43/815596843.db2.gz	IMHTZRBVXURVCA-VIFPVBQESA-N	2	1	281.320	-0.493	20	5		CBBDMP
NC(=O)c1cc([N+](=O)[O-])cnc1N[C@H]([NH3+])CCC[NH3+]	ZINC001170898154	820334174	/nfs/dbraw/zinc/33/41/74/820334174.db2.gz	LQPGNNYUFGWVMA-QMMMGPOBSA-N	2	1	268.277	-0.476	20	5		CBBDMP
N[C@@H](CCC[NH3+])Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-]	ZINC001170900864	820335083	/nfs/dbraw/zinc/33/50/83/820335083.db2.gz	YTYXHWFXEIMQKX-MRVPVSSYSA-N	2	1	281.320	-0.493	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)c1	ZINC001326692152	885112428	/nfs/dbraw/zinc/11/24/28/885112428.db2.gz	DWLZYTKUKGZRGB-GFCCVEGCSA-N	2	1	294.359	-0.229	20	5		CBBDMP
C[N@@H+](C[C@H](O)Cn1cc([N+](=O)[O-])cn1)C1CC[NH2+]CC1	ZINC000923279103	658192819	/nfs/dbraw/zinc/19/28/19/658192819.db2.gz	FAKUYJBHVYMTKU-LBPRGKRZSA-N	2	1	283.332	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@@]3(CC[NH2+]C3)C2)c1	ZINC000923331661	658218807	/nfs/dbraw/zinc/21/88/07/658218807.db2.gz	MQHMXNHAXGKDQY-CHWSQXEVSA-N	2	1	295.343	-0.162	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2C[C@@H]3CC[NH2+]C[C@@H]3C2)c1	ZINC000923515454	658310820	/nfs/dbraw/zinc/31/08/20/658310820.db2.gz	GZXMORMLAOZIDT-DMDPSCGWSA-N	2	1	295.343	-0.307	20	5		CBBDMP
COCC[N@@H+](C)CCN1C[C@@H]([NH2+]CC[N+](=O)[O-])CC1=O	ZINC001120603602	812998690	/nfs/dbraw/zinc/99/86/90/812998690.db2.gz	QIWJYNZNJFVVIX-NSHDSACASA-N	2	1	288.348	-0.968	20	5		CBBDMP
C[C@@H](C[N+](C)(C)C)OCC(=O)N1CC[NH+](C)CC1	ZINC001222542421	825216584	/nfs/dbraw/zinc/21/65/84/825216584.db2.gz	DAXABZFJBHGWOM-LBPRGKRZSA-N	2	1	258.386	-0.128	20	5		CBBDMP
O=[N+]([O-])C[C@H]1CC[C@H](N2CC[NH2+]CCNCC[NH2+]CC2)C1	ZINC001246817944	825714974	/nfs/dbraw/zinc/71/49/74/825714974.db2.gz	BHUGDNJQRNVAJH-KBPBESRZSA-N	2	1	299.419	-0.484	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[N@H+]2CC[C@@H](N3CC[NH2+]CC3)C2)c1	ZINC000573447190	354913032	/nfs/dbraw/zinc/91/30/32/354913032.db2.gz	AZJBEAWLRPQNEX-GFCCVEGCSA-N	2	1	294.359	-0.229	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000519659923	265524821	/nfs/dbraw/zinc/52/48/21/265524821.db2.gz	ZGZJZTNIXDMBAO-NWDGAFQWSA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000584172814	327057300	/nfs/dbraw/zinc/05/73/00/327057300.db2.gz	GZBLCZJEXNWCDC-MNOVXSKESA-N	2	1	299.327	-0.496	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000843078597	583200377	/nfs/dbraw/zinc/20/03/77/583200377.db2.gz	QUMMENGPWZDQSM-RYUDHWBXSA-N	2	1	269.301	-0.202	20	5		CBBDMP
C[NH+](C)C[C@@H]1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C[C@H]1C[NH+](C)C	ZINC000870018058	584007344	/nfs/dbraw/zinc/00/73/44/584007344.db2.gz	VGEOEQHDHWEYCE-FDYHWXHSSA-N	2	1	298.387	-0.151	20	5		CBBDMP
COCC[N@@H+](C)CCN1C[C@H]([NH2+]CC[N+](=O)[O-])CC1=O	ZINC001120603601	812998872	/nfs/dbraw/zinc/99/88/72/812998872.db2.gz	QIWJYNZNJFVVIX-LLVKDONJSA-N	2	1	288.348	-0.968	20	5		CBBDMP
C[N+](C)(C)C[C@H](O)CC(=O)Oc1[nH+][nH]cc2nncc1-2	ZINC001230896626	825379888	/nfs/dbraw/zinc/37/98/88/825379888.db2.gz	SSLPOUUJTYZCNQ-MRVPVSSYSA-N	2	1	280.308	-0.285	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[NH+]2CCN([C@@H]3CC[NH2+]C3)CC2)n1	ZINC001326583648	885073475	/nfs/dbraw/zinc/07/34/75/885073475.db2.gz	KJCIVEAJCPAXGQ-GFCCVEGCSA-N	2	1	294.359	-0.229	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)c1	ZINC000610336110	355777742	/nfs/dbraw/zinc/77/77/42/355777742.db2.gz	KHAMQPCWBTWWGP-CKYFFXLPSA-N	2	1	281.316	-0.697	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000610336113	355777873	/nfs/dbraw/zinc/77/78/73/355777873.db2.gz	KHAMQPCWBTWWGP-UMNHJUIQSA-N	2	1	281.316	-0.697	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000610336113	355777874	/nfs/dbraw/zinc/77/78/74/355777874.db2.gz	KHAMQPCWBTWWGP-UMNHJUIQSA-N	2	1	281.316	-0.697	20	5		CBBDMP
C[N@H+](CCn1ccc([N+](=O)[O-])n1)CC(=O)N1CC[NH2+]CC1	ZINC000430620719	208168934	/nfs/dbraw/zinc/16/89/34/208168934.db2.gz	BNUQCRBSMRZPTD-UHFFFAOYSA-N	2	1	296.331	-0.845	20	5		CBBDMP
C[N@@H+](CCn1ccc([N+](=O)[O-])n1)CC(=O)N1CC[NH2+]CC1	ZINC000430620719	208168941	/nfs/dbraw/zinc/16/89/41/208168941.db2.gz	BNUQCRBSMRZPTD-UHFFFAOYSA-N	2	1	296.331	-0.845	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000359276038	419953433	/nfs/dbraw/zinc/95/34/33/419953433.db2.gz	LRPYBUMXQAPDBD-AOOOYVTPSA-N	2	1	251.290	-0.058	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000359276038	419953438	/nfs/dbraw/zinc/95/34/38/419953438.db2.gz	LRPYBUMXQAPDBD-AOOOYVTPSA-N	2	1	251.290	-0.058	20	5		CBBDMP
Cc1[nH+]ccn1CC[NH2+]C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000386388677	336172201	/nfs/dbraw/zinc/17/22/01/336172201.db2.gz	SYHXQEOTHJRMSB-GFCCVEGCSA-N	2	1	294.315	-0.053	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000843081719	583200759	/nfs/dbraw/zinc/20/07/59/583200759.db2.gz	UQTALSYGTDQZQI-NEPJUHHUSA-N	2	1	269.301	-0.202	20	5		CBBDMP
CN(C)C(=O)[C@@H]1CCCN1CCC[NH2+]CC[N+](=O)[O-]	ZINC000905088716	656337016	/nfs/dbraw/zinc/33/70/16/656337016.db2.gz	KJSPOPYOVWJQSP-NSHDSACASA-N	2	1	272.349	-0.205	20	5		CBBDMP
CN(C)C(=O)[C@H]1CCCN1CCC[NH2+]CC[N+](=O)[O-]	ZINC000905088711	656337112	/nfs/dbraw/zinc/33/71/12/656337112.db2.gz	KJSPOPYOVWJQSP-LLVKDONJSA-N	2	1	272.349	-0.205	20	5		CBBDMP
C[N@H+](C[C@H](O)C[NH2+]CCn1cc([N+](=O)[O-])cn1)C1CC1	ZINC000577503494	335360897	/nfs/dbraw/zinc/36/08/97/335360897.db2.gz	QXPQQTYGZHMOQT-GFCCVEGCSA-N	2	1	283.332	-0.164	20	5		CBBDMP
C[N@@H+](C[C@H](O)C[NH2+]CCn1cc([N+](=O)[O-])cn1)C1CC1	ZINC000577503494	335360898	/nfs/dbraw/zinc/36/08/98/335360898.db2.gz	QXPQQTYGZHMOQT-GFCCVEGCSA-N	2	1	283.332	-0.164	20	5		CBBDMP
C[NH2+]C[C@H](O)C[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000843081720	583200844	/nfs/dbraw/zinc/20/08/44/583200844.db2.gz	UQTALSYGTDQZQI-NWDGAFQWSA-N	2	1	269.301	-0.202	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[NH+]2CCC3(CC[NH2+]3)CC2)c1	ZINC000923379864	658245272	/nfs/dbraw/zinc/24/52/72/658245272.db2.gz	APTLSSOQYWQUOV-GFCCVEGCSA-N	2	1	295.343	-0.020	20	5		CBBDMP
C[NH2+][C@@H]1CCN1c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-]	ZINC001156649579	815371633	/nfs/dbraw/zinc/37/16/33/815371633.db2.gz	YZPDWEQQJVWKLY-VIFPVBQESA-N	2	1	293.331	-0.450	20	5		CBBDMP
COC(=O)[C@H](C[NH3+])C[NH2+][C@@H]1CC[C@H](C[N+](=O)[O-])C1	ZINC001168977848	820198851	/nfs/dbraw/zinc/19/88/51/820198851.db2.gz	MXKMTCPHIPHOQB-IVZWLZJFSA-N	2	1	259.306	-0.231	20	5		CBBDMP
N[C@H](CCC[NH3+])Nc1ncnc(C2C[NH2+]C2)c1[N+](=O)[O-]	ZINC001170900866	820335895	/nfs/dbraw/zinc/33/58/95/820335895.db2.gz	YTYXHWFXEIMQKX-QMMMGPOBSA-N	2	1	281.320	-0.493	20	5		CBBDMP
O=[N+]([O-])C[C@H]1CC[C@@H](N2CC[NH2+]CCNCC[NH2+]CC2)C1	ZINC001246817946	825714345	/nfs/dbraw/zinc/71/43/45/825714345.db2.gz	BHUGDNJQRNVAJH-UONOGXRCSA-N	2	1	299.419	-0.484	20	5		CBBDMP
O=[N+]([O-])C[C@@H]1CC[C@@H](N2CC[NH2+]CCNCC[NH2+]CC2)C1	ZINC001246817947	825715149	/nfs/dbraw/zinc/71/51/49/825715149.db2.gz	BHUGDNJQRNVAJH-ZIAGYGMSSA-N	2	1	299.419	-0.484	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)n1	ZINC000359284825	419957299	/nfs/dbraw/zinc/95/72/99/419957299.db2.gz	VDJNDVZNZBZLJC-UWVGGRQHSA-N	2	1	251.290	-0.058	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2CC[C@]3(CC[NH2+]C3)C2)c1	ZINC000923331670	658213829	/nfs/dbraw/zinc/21/38/29/658213829.db2.gz	MQHMXNHAXGKDQY-STQMWFEESA-N	2	1	295.343	-0.162	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@@H]3[NH2+]CC[C@@H]3C2)c1	ZINC000923360129	658230981	/nfs/dbraw/zinc/23/09/81/658230981.db2.gz	WIEXXRIYPPFYGV-RTXFEEFZSA-N	2	1	295.343	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@@H]3[NH2+]CC[C@@H]3C2)c1	ZINC000923360129	658231006	/nfs/dbraw/zinc/23/10/06/658231006.db2.gz	WIEXXRIYPPFYGV-RTXFEEFZSA-N	2	1	295.343	-0.164	20	5		CBBDMP
Cn1cnc([N+](=O)[O-])c1C[NH2+]CCNC(=O)CC[NH+](C)C	ZINC001133294336	814237115	/nfs/dbraw/zinc/23/71/15/814237115.db2.gz	DBZBQKSROPCECY-UHFFFAOYSA-N	2	1	298.347	-0.514	20	5		CBBDMP
C[NH2+][C@H]1CCN1c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-]	ZINC001156649578	815371010	/nfs/dbraw/zinc/37/10/10/815371010.db2.gz	YZPDWEQQJVWKLY-SECBINFHSA-N	2	1	293.331	-0.450	20	5		CBBDMP
O=[N+]([O-])c1cnn(CC[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)c1	ZINC001326692153	885112789	/nfs/dbraw/zinc/11/27/89/885112789.db2.gz	DWLZYTKUKGZRGB-LBPRGKRZSA-N	2	1	294.359	-0.229	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000610336112	355778071	/nfs/dbraw/zinc/77/80/71/355778071.db2.gz	KHAMQPCWBTWWGP-JFGNBEQYSA-N	2	1	281.316	-0.697	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)c1	ZINC000610336112	355778073	/nfs/dbraw/zinc/77/80/73/355778073.db2.gz	KHAMQPCWBTWWGP-JFGNBEQYSA-N	2	1	281.316	-0.697	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)n1	ZINC000359284821	419956468	/nfs/dbraw/zinc/95/64/68/419956468.db2.gz	VDJNDVZNZBZLJC-AOOOYVTPSA-N	2	1	251.290	-0.058	20	5		CBBDMP
O=[N+]([O-])c1ccn(CC[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)n1	ZINC000359284821	419956475	/nfs/dbraw/zinc/95/64/75/419956475.db2.gz	VDJNDVZNZBZLJC-AOOOYVTPSA-N	2	1	251.290	-0.058	20	5		CBBDMP
C[NH2+]C[C@@H](O)C[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000843081722	583200716	/nfs/dbraw/zinc/20/07/16/583200716.db2.gz	UQTALSYGTDQZQI-VXGBXAGGSA-N	2	1	269.301	-0.202	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@H]3[NH2+]CC[C@H]3C2)c1	ZINC000923360127	658229293	/nfs/dbraw/zinc/22/92/93/658229293.db2.gz	WIEXXRIYPPFYGV-CYZMBNFOSA-N	2	1	295.343	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@H]3[NH2+]CC[C@H]3C2)c1	ZINC000923360127	658229306	/nfs/dbraw/zinc/22/93/06/658229306.db2.gz	WIEXXRIYPPFYGV-CYZMBNFOSA-N	2	1	295.343	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@@H]3[NH2+]CC[C@H]3C2)c1	ZINC000923360130	658231139	/nfs/dbraw/zinc/23/11/39/658231139.db2.gz	WIEXXRIYPPFYGV-UHTWSYAYSA-N	2	1	295.343	-0.164	20	5		CBBDMP
O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2CC[C@@H]3[NH2+]CC[C@H]3C2)c1	ZINC000923360130	658231172	/nfs/dbraw/zinc/23/11/72/658231172.db2.gz	WIEXXRIYPPFYGV-UHTWSYAYSA-N	2	1	295.343	-0.164	20	5		CBBDMP