smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1	ZINC000026376340	563026126	/nfs/dbraw/zinc/02/61/26/563026126.db2.gz	RFDXCZYPRNQLNK-LXBPNPSJSA-N	1	0	453.491	2.684	1	5		JFBFRO
C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(O)cccc3C[C@H]21	ZINC000028949862	563086946	/nfs/dbraw/zinc/08/69/46/563086946.db2.gz	SNEIGEIWPUPYFF-DNVFCKCGSA-N	1	0	450.539	2.684	1	5		JFBFRO
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000026846730	563037111	/nfs/dbraw/zinc/03/71/11/563037111.db2.gz	VSIGMWSIMODNPX-UXWNPHPLSA-N	1	0	489.528	2.794	1	5		JFBFRO
CN(C)CC(=O)N[C@H]1Cc2c(cc(NCC[NH+](C)C)c3c(=O)c4ccccc4oc23)OC1(C)C	ZINC000028705835	563075444	/nfs/dbraw/zinc/07/54/44/563075444.db2.gz	CAMKRPOVSRARKW-NRFANRHFSA-N	1	0	466.582	2.680	1	5		JFBFRO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C[N@H+](C)[C@@H]1C2	ZINC000028950368	563086997	/nfs/dbraw/zinc/08/69/97/563086997.db2.gz	JZKDHOALYJMKLS-YOSAUDMPSA-N	1	0	464.566	2.987	1	5		JFBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH2+]CCN(C)C)c(=O)c2cc1OC)OCO5	ZINC000043072613	563166445	/nfs/dbraw/zinc/16/64/45/563166445.db2.gz	STRBMZGNUKWSIY-UHFFFAOYSA-N	1	0	464.522	2.600	1	5		JFBFRO
COc1cc(/C=C\C(=O)OCC[N+](C)(C)C)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2CO	ZINC000238785019	717163684	/nfs/dbraw/zinc/16/36/84/717163684.db2.gz	LKDICJKKZARZLA-XSDOMPSISA-O	1	0	458.531	2.882	1	5		JFBFRO
COc1ccc2c(c1)n(CC[NH2+]CCO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O	ZINC000013535083	562972609	/nfs/dbraw/zinc/97/26/09/562972609.db2.gz	SZJYMJNAWBOTEU-UHFFFAOYSA-N	1	0	456.502	2.914	1	5		JFBFRO
COc1cccc2c1C[C@@H]1C[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@H+](C)[C@H]1C2	ZINC000028949894	563086928	/nfs/dbraw/zinc/08/69/28/563086928.db2.gz	INULNSAIIZKOQE-SKPFHBQLSA-N	1	0	464.566	2.987	1	5		JFBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OS(C)(=O)=O)ccc1n2C	ZINC000026280124	563025372	/nfs/dbraw/zinc/02/53/72/563025372.db2.gz	OMUCLZBHHOYGAI-UHFFFAOYSA-N	1	0	454.552	2.818	1	5		JFBFRO
CN(C)CC(=O)N[C@@H]1Cc2c(cc(NCC[NH+](C)C)c3c(=O)c4ccccc4oc23)OC1(C)C	ZINC000028705838	563075418	/nfs/dbraw/zinc/07/54/18/563075418.db2.gz	CAMKRPOVSRARKW-OAQYLSRUSA-N	1	0	466.582	2.680	1	5		JFBFRO
[NH3+][C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc1	ZINC000040914956	563155371	/nfs/dbraw/zinc/15/53/71/563155371.db2.gz	VYNLPHMJZMNVQA-OFNKIYASSA-N	1	0	491.504	2.530	1	5		JFBFRO
Cc1cc(NCc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]1	ZINC000045358437	563192671	/nfs/dbraw/zinc/19/26/71/563192671.db2.gz	JNUHPSRMYPECKK-UHFFFAOYSA-N	1	0	468.539	2.816	1	5		JFBFRO
COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC[NH+]3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937563	563012469	/nfs/dbraw/zinc/01/24/69/563012469.db2.gz	OETNXDWERJCCEE-NRFANRHFSA-N	1	0	499.568	2.856	3	5		JFBFRO
COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(NCC[NH+]3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937564	563012461	/nfs/dbraw/zinc/01/24/61/563012461.db2.gz	OETNXDWERJCCEE-OAQYLSRUSA-N	1	0	499.568	2.856	3	5		JFBFRO
COc1ccc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2[N+](=O)[O-])cc1OC	ZINC000027997673	563054231	/nfs/dbraw/zinc/05/42/31/563054231.db2.gz	MNWMJUIHZUURJS-UHFFFAOYSA-N	1	0	453.517	2.537	1	5		JFBFRO
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1C[NH3+])n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000028762404	563078258	/nfs/dbraw/zinc/07/82/58/563078258.db2.gz	VZZWBSBFWPWIRR-SFSUPHRBSA-N	1	0	482.496	2.573	1	5		JFBFRO
[NH3+]CCCC[C@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	ZINC000026816004	563035455	/nfs/dbraw/zinc/03/54/55/563035455.db2.gz	DFMTUDVOGKYFRP-MSOLQXFVSA-N	1	0	467.551	2.760	1	5		JFBFRO
COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1	ZINC000040423839	563142564	/nfs/dbraw/zinc/14/25/64/563142564.db2.gz	ADPQGLQYCSLPFE-UHFFFAOYSA-N	1	0	480.905	2.731	1	5		JFBFRO
CNC(=O)c1cnc(Nc2ccc(OC[C@H](O)C[NH+](C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	ZINC000045195032	563177289	/nfs/dbraw/zinc/17/72/89/563177289.db2.gz	LCUDBYGXQTWRIX-GOSISDBHSA-N	1	0	481.513	2.533	1	5		JFBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CCN3CC[NH+](C)CC3)c(=O)c2cc1OC)OCO5	ZINC000028521209	563066363	/nfs/dbraw/zinc/06/63/63/563066363.db2.gz	RUZDATVGHQQGPD-UHFFFAOYSA-N	1	0	476.533	2.696	1	5		JFBFRO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[NH2+][C@@H]1C2	ZINC000028949896	563086881	/nfs/dbraw/zinc/08/68/81/563086881.db2.gz	ZPCUNZOZHIFUCM-DNVFCKCGSA-N	1	0	450.539	2.645	1	5		JFBFRO
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1	ZINC000026376345	563026114	/nfs/dbraw/zinc/02/61/14/563026114.db2.gz	RFDXCZYPRNQLNK-BXRDHMEBSA-N	1	0	453.491	2.684	1	5		JFBFRO
CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1	ZINC000028471870	563065405	/nfs/dbraw/zinc/06/54/05/563065405.db2.gz	KANXCRHIQNIRTB-GHVJWSGMSA-N	1	0	478.562	2.953	1	5		JFBFRO
COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	ZINC000045285315	563183793	/nfs/dbraw/zinc/18/37/93/563183793.db2.gz	ICAXJXBKECLWJQ-UHFFFAOYSA-N	1	0	479.541	2.516	1	5		JFBFRO
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1	ZINC000026376342	563026120	/nfs/dbraw/zinc/02/61/20/563026120.db2.gz	RFDXCZYPRNQLNK-SXILDFHYSA-N	1	0	453.491	2.684	1	5		JFBFRO
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)C1	ZINC000026376344	563026157	/nfs/dbraw/zinc/02/61/57/563026157.db2.gz	RFDXCZYPRNQLNK-AVXVNLQNSA-N	1	0	453.491	2.684	1	5		JFBFRO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)C[N@H+](C)[C@@H]1C2	ZINC000028950366	563087037	/nfs/dbraw/zinc/08/70/37/563087037.db2.gz	CFMKYZVCHNZHHU-YOSAUDMPSA-N	1	0	464.566	2.987	1	5		JFBFRO
Nn1c(=O)c2ccc([N+](=O)[O-])cc2nc1SCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1	ZINC000059855250	563209330	/nfs/dbraw/zinc/20/93/30/563209330.db2.gz	WCGCGRZZPCFDSO-UHFFFAOYSA-N	1	0	491.577	2.871	1	5		JFBFRO
C[C@@]1(O)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000013368219	560215038	/nfs/dbraw/zinc/21/50/38/560215038.db2.gz	LPTYIIOZCJOTKS-WWURCWBTSA-N	1	0	456.502	2.988	1	5	in-vitro	JFBFRO
C[C@]1(O)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000013368220	560215067	/nfs/dbraw/zinc/21/50/67/560215067.db2.gz	LPTYIIOZCJOTKS-MCNPSASJSA-N	1	0	456.502	2.988	1	5	in-vitro	JFBFRO
O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1	ZINC000029133516	563097569	/nfs/dbraw/zinc/09/75/69/563097569.db2.gz	NDNMHHFETMBSOL-XGTKUTNFSA-N	1	0	491.544	2.663	1	5		JFBFRO
COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000040949881	563159331	/nfs/dbraw/zinc/15/93/31/563159331.db2.gz	KUKYRDPDAIAODE-UHFFFAOYSA-N	1	0	490.944	2.819	1	5		JFBFRO
CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)CCCc1ccc(OC)cc1	ZINC000084587653	717135889	/nfs/dbraw/zinc/13/58/89/717135889.db2.gz	VVVQUPAWRFBZMZ-INIZCTEOSA-O	1	0	450.007	2.911	1	5		JFBFRO
CC[NH+](CC)CCn1c2cc(N3CCN(C)CC3)c(N)cc2c(=O)c2c(OC)cc(OC)cc21	ZINC000026275493	563025264	/nfs/dbraw/zinc/02/52/64/563025264.db2.gz	OZDDFXHJMYRVEK-UHFFFAOYSA-N	1	0	467.614	2.848	1	5		JFBFRO
CNC(=O)c1cnc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)nc1Nc1cccc([N+](=O)[O-])c1	ZINC000045195035	563177343	/nfs/dbraw/zinc/17/73/43/563177343.db2.gz	LCUDBYGXQTWRIX-SFHVURJKSA-N	1	0	481.513	2.533	1	5		JFBFRO