smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3(C)CCc4c5cc(OC)c(OC)cc5[nH]c4[C@@H]3C[C@H]12	ZINC000014685449	717110708	/nfs/dbraw/zinc/11/07/08/717110708.db2.gz	JKAHCWANEVETGT-AYUPBQRYSA-N	1	0	427.521	3.341	1	5		IGBFRO
O=C(NCCC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013813586	563009131	/nfs/dbraw/zinc/00/91/31/563009131.db2.gz	XTQFNJSMJJDQSD-SFHVURJKSA-N	1	0	425.485	3.267	1	5		IGBFRO
CC(C)[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918009	563111695	/nfs/dbraw/zinc/11/16/95/563111695.db2.gz	HAHJMDJDZPFDRI-OAQYLSRUSA-N	1	0	431.443	3.263	1	5		IGBFRO
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@H](O)C[NH+](C)C)c4c21)C(=O)NC3=O	ZINC000014944038	563015244	/nfs/dbraw/zinc/01/52/44/563015244.db2.gz	QSOFUTFSQFZCHZ-CQSZACIVSA-N	1	0	440.503	3.246	1	5		IGBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CCC[NH+](C)C)c(=O)c2cc1OC)OCO5	ZINC000027076836	563039034	/nfs/dbraw/zinc/03/90/34/563039034.db2.gz	NPYPIDNHYXFJFL-UHFFFAOYSA-N	1	0	435.480	3.401	1	5		IGBFRO
CC/[NH+]=c1/cc2oc3cc(NCCC(=O)NCC(=O)OC)c4ccccc4c3nc-2cc1C	ZINC000029059358	563073613	/nfs/dbraw/zinc/07/36/13/563073613.db2.gz	WUZHYKYIFUXYPE-ITYLOYPMSA-N	1	0	446.507	3.406	1	5		IGBFRO
COc1ccc2c(C[NH+]3CCC(NS(C)(=O)=O)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000043061909	563117628	/nfs/dbraw/zinc/11/76/28/563117628.db2.gz	QEHUDIVPFRFWSS-UHFFFAOYSA-N	1	0	442.537	3.244	1	5		IGBFRO
Cn1ccc2ccc3c4[nH]c5c(cccc5CCC[NH2+]CCO)c4c4c(c3c21)C(=O)NC4=O	ZINC000013535153	562992345	/nfs/dbraw/zinc/99/23/45/562992345.db2.gz	ZHBAGBACXDDSPH-UHFFFAOYSA-N	1	0	440.503	3.364	1	5		IGBFRO
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4cc[nH+]cc4)CC3)c(N)cc1c2=O	ZINC000040951223	563114023	/nfs/dbraw/zinc/11/40/23/563114023.db2.gz	NOZGQOKLEYZQTC-UHFFFAOYSA-N	1	0	445.523	3.013	1	5		IGBFRO
Cn1cc[n+](CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1	ZINC000096258326	563196570	/nfs/dbraw/zinc/19/65/70/563196570.db2.gz	AXRVSGWAVJFIAY-UHFFFAOYSA-O	1	0	437.483	3.137	1	5		IGBFRO
COc1ccc(NC(=S)NCCOCC[N@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1OC	ZINC000013742426	563003418	/nfs/dbraw/zinc/00/34/18/563003418.db2.gz	IIFXEZWTVNGNEY-UHFFFAOYSA-N	1	0	448.545	3.047	1	5		IGBFRO
CCOC(=O)CNC(=O)[C@H]1[C@H]2CC[C@@H]([C@@H]1c1ccc(Cl)nc1)[N+]2(C)Cc1ccccc1	ZINC000040496480	717127531	/nfs/dbraw/zinc/12/75/31/717127531.db2.gz	HIBNEWHCBIJYJJ-ZRKDRVDBSA-O	1	0	442.967	3.306	1	5		IGBFRO
O=C(NCc1ccco1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059938849	563146931	/nfs/dbraw/zinc/14/69/31/563146931.db2.gz	NHYQBKKEJXZFIW-XUZZJYLKSA-N	1	0	446.463	3.109	3	5		IGBFRO
CCOC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000064540341	563155243	/nfs/dbraw/zinc/15/52/43/563155243.db2.gz	NWLOQTPVCCYYJJ-OAQYLSRUSA-N	1	0	446.467	3.453	1	5		IGBFRO
CC(C)CCNC(=O)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059878650	563146887	/nfs/dbraw/zinc/14/68/87/563146887.db2.gz	CTRKQUBNIIMGIZ-QPPBQGQZSA-N	1	0	436.512	3.362	3	5		IGBFRO
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000013648575	562998804	/nfs/dbraw/zinc/99/88/04/562998804.db2.gz	KXIKZCTVXBQIAI-RTBURBONSA-N	1	0	428.461	3.026	1	5		IGBFRO
C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000029205089	563076441	/nfs/dbraw/zinc/07/64/41/563076441.db2.gz	XFDVAPZJHKZTNE-CLAROIROSA-N	1	0	438.480	3.389	1	5		IGBFRO
CC[NH+](CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035034032	563089008	/nfs/dbraw/zinc/08/90/08/563089008.db2.gz	AXARBWDOJNOEBI-HSZRJFAPSA-N	1	0	427.501	3.428	1	5		IGBFRO
Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4cccc([N+](=O)[O-])c4)CC3)cc1CC2	ZINC000040937768	563113080	/nfs/dbraw/zinc/11/30/80/563113080.db2.gz	BTNJVCHEFKCPBM-UHFFFAOYSA-N	1	0	446.511	3.433	1	5		IGBFRO
O=C(NCCC1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013813583	563009021	/nfs/dbraw/zinc/00/90/21/563009021.db2.gz	XTQFNJSMJJDQSD-GOSISDBHSA-N	1	0	425.485	3.267	1	5		IGBFRO
O=C(Cc1ccccc1[N+](=O)[O-])NCCC1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1	ZINC000013813608	563009144	/nfs/dbraw/zinc/00/91/44/563009144.db2.gz	GPSUKPDJVAFHNV-HXUWFJFHSA-N	1	0	439.512	3.196	1	5		IGBFRO
COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1ccc([N+](=O)[O-])cc1)CC2	ZINC000029317256	563077690	/nfs/dbraw/zinc/07/76/90/563077690.db2.gz	QLZSRDNOMAPMII-UHFFFAOYSA-N	1	0	441.528	3.104	1	5		IGBFRO
O=[N+]([O-])c1cccc([C@H]2C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4C3CC3)[C@@H](O6)[C@H]2O)c1	ZINC000026833549	563037223	/nfs/dbraw/zinc/03/72/23/563037223.db2.gz	HEMSOMFJCRMPBM-SSFYISIOSA-N	1	0	434.492	3.257	1	5		IGBFRO
NC(=[NH2+])SCCCn1c(=O)c2n3ccc4cccc(c5cc6ccccc6n5c=2c1=O)c43	ZINC000040422218	563102443	/nfs/dbraw/zinc/10/24/43/563102443.db2.gz	RUTCIZOQGCWURK-UHFFFAOYSA-N	1	0	441.516	3.200	1	5		IGBFRO
C[NH+](C)CCCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096939876	563200083	/nfs/dbraw/zinc/20/00/83/563200083.db2.gz	UTRPXRGUGHGDFL-UHFFFAOYSA-N	1	0	442.428	3.135	1	5		IGBFRO
COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000013648570	562998848	/nfs/dbraw/zinc/99/88/48/562998848.db2.gz	KXIKZCTVXBQIAI-RBUKOAKNSA-N	1	0	428.461	3.026	1	5		IGBFRO
COc1ccccc1N1CC[NH+](CCCCNc2ccc([N+](=O)[O-])c3nonc32)CC1	ZINC000028763948	563063847	/nfs/dbraw/zinc/06/38/47/563063847.db2.gz	USNVCTFRQVWFTO-UHFFFAOYSA-N	1	0	426.477	3.154	1	5		IGBFRO
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	ZINC000043024856	563117435	/nfs/dbraw/zinc/11/74/35/563117435.db2.gz	XBJWVVVWTUHXPO-UHFFFAOYSA-N	1	0	436.447	3.022	1	5		IGBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH2+]C3CC3)c(=O)c2cc1OC)OCO5	ZINC000043064981	563117828	/nfs/dbraw/zinc/11/78/28/563117828.db2.gz	YDGCIOJGKCUDER-UHFFFAOYSA-N	1	0	433.464	3.201	1	5		IGBFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1	ZINC000013526281	562991729	/nfs/dbraw/zinc/99/17/29/562991729.db2.gz	UIAJBDDQYBMSRB-JLHYYAGUSA-N	1	0	438.528	3.335	1	5		IGBFRO
O=[N+]([O-])c1cccc([C@H]2C[C@@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4C3CC3)[C@@H](O6)[C@H]2O)c1	ZINC000026833545	563037269	/nfs/dbraw/zinc/03/72/69/563037269.db2.gz	HEMSOMFJCRMPBM-NVSPUQMWSA-N	1	0	434.492	3.257	1	5		IGBFRO
O=C(NCc1ccco1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059938848	563146897	/nfs/dbraw/zinc/14/68/97/563146897.db2.gz	NHYQBKKEJXZFIW-ZJSXRUAMSA-N	1	0	446.463	3.109	3	5		IGBFRO
COc1ccccc1N1CC[NH+](CCCn2cnc3c4ccc(C)cc4ncc3c2=O)CC1	ZINC000072108597	563163136	/nfs/dbraw/zinc/16/31/36/563163136.db2.gz	XNYAFFFROCBELK-UHFFFAOYSA-N	1	0	443.551	3.474	1	5		IGBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1OCC1CC1)C2	ZINC000072179275	563166441	/nfs/dbraw/zinc/16/64/41/563166441.db2.gz	KOLXWSQJGIBQLS-ZDUSSCGKSA-N	1	0	428.367	3.030	1	5		IGBFRO
C[N@@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccccc1)C2	ZINC000036177048	563091623	/nfs/dbraw/zinc/09/16/23/563091623.db2.gz	XFDVAPZJHKZTNE-MLNNCEHLSA-N	1	0	438.480	3.389	1	5		IGBFRO
CNC1=NC(=O)[C@@H]([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320538	717155326	/nfs/dbraw/zinc/15/53/26/717155326.db2.gz	IRGFSVOFULQTKT-KBXCAEBGSA-O	1	0	431.582	3.432	1	5		IGBFRO
O=C(NCc1ccco1)[C@@]12C[N@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059822655	563146739	/nfs/dbraw/zinc/14/67/39/563146739.db2.gz	YMMUYVVSLVQQMG-XUZZJYLKSA-N	1	0	446.463	3.109	3	5		IGBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1N1CCCCC1)C2	ZINC000072179122	563166484	/nfs/dbraw/zinc/16/64/84/563166484.db2.gz	CPRPZSVRTSDWEU-AWEZNQCLSA-N	1	0	441.410	3.231	1	5		IGBFRO
CC(C)CCNC(=O)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000059878649	563146894	/nfs/dbraw/zinc/14/68/94/563146894.db2.gz	CTRKQUBNIIMGIZ-ZJSXRUAMSA-N	1	0	436.512	3.362	3	5		IGBFRO
CCOC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000064540342	563155252	/nfs/dbraw/zinc/15/52/52/563155252.db2.gz	NWLOQTPVCCYYJJ-NRFANRHFSA-N	1	0	446.467	3.453	1	5		IGBFRO
C[NH+](C)CCCNc1ccc2nnn3c2c1c(=O)c1cc(OC(=O)c2ccccc2)ccc13	ZINC000005582500	562944296	/nfs/dbraw/zinc/94/42/96/562944296.db2.gz	RXAWNUPZPIHOOX-UHFFFAOYSA-N	1	0	441.491	3.417	1	5		IGBFRO
CCCC[NH+]1CCC(CNC(=O)c2cc(Br)c([N+](=O)[O-])c3[nH]cnc32)CC1	ZINC000013491758	562990513	/nfs/dbraw/zinc/99/05/13/562990513.db2.gz	UMAWCBMYNRCHPP-UHFFFAOYSA-N	1	0	438.326	3.476	1	5		IGBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1	ZINC000013765365	563005584	/nfs/dbraw/zinc/00/55/84/563005584.db2.gz	CDIGQXMKOFBXNN-UHFFFAOYSA-N	1	0	436.472	3.202	1	5		IGBFRO
Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@@H](O)C[NH+](C)C)c4c21)C(=O)NC3=O	ZINC000014944039	563015198	/nfs/dbraw/zinc/01/51/98/563015198.db2.gz	QSOFUTFSQFZCHZ-AWEZNQCLSA-N	1	0	440.503	3.246	1	5		IGBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1	ZINC000013765352	563005543	/nfs/dbraw/zinc/00/55/43/563005543.db2.gz	QXVXOUIRQQOBDX-UHFFFAOYSA-N	1	0	436.472	3.436	1	5		IGBFRO
CC(C)CCNC(=O)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695563	563147075	/nfs/dbraw/zinc/14/70/75/563147075.db2.gz	FWFLWDPOEUMHFK-QPPBQGQZSA-N	1	0	436.512	3.362	3	5		IGBFRO
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OCCN1CC[NH2+]CC1	ZINC000095584935	563188720	/nfs/dbraw/zinc/18/87/20/563188720.db2.gz	WXIJBIQZTIHJQK-UHFFFAOYSA-N	1	0	439.299	3.438	1	5		IGBFRO
O=C(Cc1ccccc1[N+](=O)[O-])NCCC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1	ZINC000013813612	563009098	/nfs/dbraw/zinc/00/90/98/563009098.db2.gz	GPSUKPDJVAFHNV-FQEVSTJZSA-N	1	0	439.512	3.196	1	5		IGBFRO
COc1ccccc1N1CC[NH+](CCCn2cnc3c4ccccc4ncc3c2=O)CC1	ZINC000072106387	563163075	/nfs/dbraw/zinc/16/30/75/563163075.db2.gz	HTXGGNLNUCDDLS-UHFFFAOYSA-N	1	0	429.524	3.166	1	5		IGBFRO
CCOC(=O)CNC(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1c1ccc(Cl)nc1)[N+]2(C)Cc1ccccc1	ZINC000040496478	717127131	/nfs/dbraw/zinc/12/71/31/717127131.db2.gz	HIBNEWHCBIJYJJ-ZRXWUQAVSA-O	1	0	442.967	3.306	1	5		IGBFRO
[NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000029340443	563078444	/nfs/dbraw/zinc/07/84/44/563078444.db2.gz	SUPMQZHXLRITGB-XABOCNADSA-N	1	0	435.525	3.291	1	5		IGBFRO
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000013648573	562998850	/nfs/dbraw/zinc/99/88/50/562998850.db2.gz	KXIKZCTVXBQIAI-MOPGFXCFSA-N	1	0	428.461	3.026	1	5		IGBFRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1	ZINC000013765360	563005522	/nfs/dbraw/zinc/00/55/22/563005522.db2.gz	OQQSQRAGOQLDOR-UHFFFAOYSA-N	1	0	435.488	3.093	1	5		IGBFRO
C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2cc3ccccc3cc21)C(C)C	ZINC000064696400	563156685	/nfs/dbraw/zinc/15/66/85/563156685.db2.gz	GKXFEKMSFDSYFC-QQMNAOGKSA-N	1	0	448.567	3.185	1	5		IGBFRO
COc1cc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(C[NH3+])CC3)n2)cc(OC)c1	ZINC000028898602	563068946	/nfs/dbraw/zinc/06/89/46/563068946.db2.gz	WCFVFQFDUILXMN-UHFFFAOYSA-N	1	0	430.509	3.191	1	5		IGBFRO
NC(=O)[C@@H](CCCC[NH3+])N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1	ZINC000029563576	563082500	/nfs/dbraw/zinc/08/25/00/563082500.db2.gz	KJMLZUUTFZKTTB-OAQYLSRUSA-N	1	0	437.500	3.235	1	5		IGBFRO
O=C(NCc1ccco1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000013478405	562989161	/nfs/dbraw/zinc/98/91/61/562989161.db2.gz	YMMUYVVSLVQQMG-QPPBQGQZSA-N	1	0	446.463	3.109	3	5		IGBFRO
CC[NH+](CC)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(S(C)(=O)=O)cc21	ZINC000027093445	563039472	/nfs/dbraw/zinc/03/94/72/563039472.db2.gz	BCLAMIOSDFZGLX-UHFFFAOYSA-N	1	0	429.502	3.324	1	5		IGBFRO
CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918120	563111791	/nfs/dbraw/zinc/11/17/91/563111791.db2.gz	CHQNQAYCCIARGE-NRFANRHFSA-N	1	0	431.443	3.265	1	5		IGBFRO
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000013648568	562998802	/nfs/dbraw/zinc/99/88/02/562998802.db2.gz	KXIKZCTVXBQIAI-OALUTQOASA-N	1	0	428.461	3.026	1	5		IGBFRO
CC[NH+](CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035034030	563089011	/nfs/dbraw/zinc/08/90/11/563089011.db2.gz	AXARBWDOJNOEBI-QHCPKHFHSA-N	1	0	427.501	3.428	1	5		IGBFRO
CNC1=NC(=O)[C@H]([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320545	717155314	/nfs/dbraw/zinc/15/53/14/717155314.db2.gz	IRGFSVOFULQTKT-KDOFPFPSSA-O	1	0	431.582	3.432	1	5		IGBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH2+]C(C)C)c(=O)c2cc1OC)OCO5	ZINC000028522259	563056125	/nfs/dbraw/zinc/05/61/25/563056125.db2.gz	YUJFXDQDMGPPLM-UHFFFAOYSA-N	1	0	435.480	3.447	1	5		IGBFRO
CC(C)CCNC(=O)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000061695562	563147079	/nfs/dbraw/zinc/14/70/79/563147079.db2.gz	FWFLWDPOEUMHFK-ZJSXRUAMSA-N	1	0	436.512	3.362	3	5		IGBFRO
CC(C)CC(=O)O[C@H](CC(=O)OC/C=C1\OC(=O)c2ccc(Cl)cc21)C[N+](C)(C)C	ZINC000001540173	717088567	/nfs/dbraw/zinc/08/85/67/717088567.db2.gz	ASHQJTHVNKRPNC-VCDYGYSOSA-N	1	0	438.928	3.449	1	5		IGBFRO
COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCC[NH+](C)C)c2cc1OC)OCO5	ZINC000028393073	563054441	/nfs/dbraw/zinc/05/44/41/563054441.db2.gz	BCMILYZNBJHOJZ-UHFFFAOYSA-N	1	0	435.480	3.401	1	5		IGBFRO
NC(=O)[C@H](CCCC[NH3+])N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1	ZINC000029563580	563082475	/nfs/dbraw/zinc/08/24/75/563082475.db2.gz	KJMLZUUTFZKTTB-NRFANRHFSA-N	1	0	437.500	3.235	1	5		IGBFRO
CC[NH+](CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000035033983	563088873	/nfs/dbraw/zinc/08/88/73/563088873.db2.gz	UXECJXRCZCXYTC-QHCPKHFHSA-N	1	0	427.501	3.428	1	5		IGBFRO
CCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918119	563111759	/nfs/dbraw/zinc/11/17/59/563111759.db2.gz	CHQNQAYCCIARGE-OAQYLSRUSA-N	1	0	431.443	3.265	1	5		IGBFRO
COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2	ZINC000095607703	563194244	/nfs/dbraw/zinc/19/42/44/563194244.db2.gz	HBJJOFXBBJNZHP-CALCHBBNSA-N	1	0	438.528	3.264	1	5		IGBFRO
CC[NH+](CC)CCn1c2cc(N3CCSCC3)c(N)cc2c(=O)c2c(O)cc(O)cc21	ZINC000026251842	563030026	/nfs/dbraw/zinc/03/00/26/563030026.db2.gz	ANRHBCCEYKLSOD-UHFFFAOYSA-N	1	0	442.585	3.043	1	5		IGBFRO
CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c(C)ncc2[N+](=O)[O-])CC1	ZINC000027978455	563048489	/nfs/dbraw/zinc/04/84/89/563048489.db2.gz	WUIYBUYZNDCVHR-UHFFFAOYSA-N	1	0	429.521	3.024	1	5		IGBFRO
C[C@]([NH3+])(CO)CCc1ccc(OCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1	ZINC000028564879	563057926	/nfs/dbraw/zinc/05/79/26/563057926.db2.gz	JUIORXRMHQRWNB-OAQYLSRUSA-N	1	0	429.477	3.044	1	5		IGBFRO
CC[NH+](CC)CC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000035033985	563088910	/nfs/dbraw/zinc/08/89/10/563088910.db2.gz	UXECJXRCZCXYTC-HSZRJFAPSA-N	1	0	427.501	3.428	1	5		IGBFRO
C[N@H+](CCc1ccccc1)C1CCN(C(=O)c2cc3ccc(=O)[nH]c3c([N+](=O)[O-])c2)CC1	ZINC000026818835	563036881	/nfs/dbraw/zinc/03/68/81/563036881.db2.gz	CKAQKJXEGFUGGK-UHFFFAOYSA-N	1	0	434.496	3.215	1	5		IGBFRO
O=C(NCc1ccco1)[C@@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2	ZINC000059822654	563146708	/nfs/dbraw/zinc/14/67/08/563146708.db2.gz	YMMUYVVSLVQQMG-ZJSXRUAMSA-N	1	0	446.463	3.109	3	5		IGBFRO
COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3(C)CCc4c5cc(OC)c(OC)cc5[nH]c4[C@H]3C[C@H]12	ZINC000238763277	717162597	/nfs/dbraw/zinc/16/25/97/717162597.db2.gz	JKAHCWANEVETGT-GLNUIQHMSA-N	1	0	427.521	3.341	1	5		IGBFRO
O=C(NCc1ccco1)[C@]12C[N@H+](Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2	ZINC000013478413	562989125	/nfs/dbraw/zinc/98/91/25/562989125.db2.gz	NHYQBKKEJXZFIW-QPPBQGQZSA-N	1	0	446.463	3.109	3	5		IGBFRO
CNC1=NC(=O)[C@H]([C@@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320541	717155452	/nfs/dbraw/zinc/15/54/52/717155452.db2.gz	IRGFSVOFULQTKT-KSSFIOAISA-O	1	0	431.582	3.432	1	5		IGBFRO
C[N@H+](CCc1ccccc1)C1CCN(C(=O)c2cc3c(c([N+](=O)[O-])c2)NC(=O)CC3)CC1	ZINC000026830041	563037162	/nfs/dbraw/zinc/03/71/62/563037162.db2.gz	DTEZOQWIQZKZAO-UHFFFAOYSA-N	1	0	436.512	3.259	1	5		IGBFRO
Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4ccccc4[N+](=O)[O-])CC3)cc1CC2	ZINC000040409838	563101637	/nfs/dbraw/zinc/10/16/37/563101637.db2.gz	PKQMDDVYTLVYJY-UHFFFAOYSA-N	1	0	446.511	3.433	1	5		IGBFRO
O=[N+]([O-])c1ccc(CN2C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1	ZINC000061923703	563149670	/nfs/dbraw/zinc/14/96/70/563149670.db2.gz	VABAYAIZYVCZML-JOCHJYFZSA-N	1	0	429.542	3.064	3	5		IGBFRO
CNC1=NC(=O)[C@@H]([C@H](C)c2cn(C(=O)OCC(C)(C)[N+](C)(C)C)c3ccccc23)S1	ZINC000169320543	717155478	/nfs/dbraw/zinc/15/54/78/717155478.db2.gz	IRGFSVOFULQTKT-RDTXWAMCSA-O	1	0	431.582	3.432	1	5		IGBFRO
C[NH+](C)CCOc1cccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c1	ZINC000045285406	563128171	/nfs/dbraw/zinc/12/81/71/563128171.db2.gz	PVHJPVLRABOLGN-NRFANRHFSA-N	1	0	438.484	3.377	1	5		IGBFRO
CC(C)[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040918010	563111643	/nfs/dbraw/zinc/11/16/43/563111643.db2.gz	HAHJMDJDZPFDRI-NRFANRHFSA-N	1	0	431.443	3.263	1	5		IGBFRO
O=[N+]([O-])c1ccc(CN2C[C@H]([NH+]3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1	ZINC000061923704	563149631	/nfs/dbraw/zinc/14/96/31/563149631.db2.gz	VABAYAIZYVCZML-QFIPXVFZSA-N	1	0	429.542	3.064	3	5		IGBFRO