smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1Nc2ccc([N+](=O)[O-])cc2C1N=N[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000101650092	204016795	/nfs/dbraw/zinc/01/67/95/204016795.db2.gz	SQJIPBQHZMBRRY-JGSCYUCNSA-N	0	0	340.317	1.023	1	10		EDCFRN
CCCCN1C(=O)[C@H]2[C@H](c3ccccc3O)[NH2+][C@@](C)(C(=O)[O-])[C@@H]2C1=O	ZINC000004580760	210226590	/nfs/dbraw/zinc/22/65/90/210226590.db2.gz	CKKSMJUTOODXSR-KHSSZTOVSA-N	0	0	346.383	1.281	2	10		EDCFRN
O=C1Nc2ccc([N+](=O)[O-])cc2C1N=N[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000101650096	204016824	/nfs/dbraw/zinc/01/68/24/204016824.db2.gz	SQJIPBQHZMBRRY-UTVQAZFJSA-N	0	0	340.317	1.023	1	10		EDCFRN
C[C@@]1(Cl)C(=O)NC(=O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1[N-][N+]#N	ZINC000017214533	201987337	/nfs/dbraw/zinc/98/73/37/201987337.db2.gz	WXLBTVDTGAHQTI-UTAYWCBXSA-N	0	0	344.719	1.163	1	10		EDCFRN
C[C@]1(CO)COc2c(NCCO)ccc(C(=O)c3ccccc3)c2N1	ZINC000027554761	202155713	/nfs/dbraw/zinc/15/57/13/202155713.db2.gz	DCKRSQGNDGZWSU-IBGZPJMESA-N	0	0	342.395	1.877	1	10		EDCFRN
COC(=O)[C@H](CCSC)NC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000082149920	203499580	/nfs/dbraw/zinc/49/95/80/203499580.db2.gz	IQYDFDMGKUQMLA-MALLOTDXSA-N	0	0	325.386	1.522	1	10		EDCFRN
COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(O)c(CO)c1C2=O	ZINC000070454983	560047868	/nfs/dbraw/zinc/04/78/68/560047868.db2.gz	HOOTUKAFVOGMEC-UHFFFAOYSA-N	0	0	330.292	1.383	1	10	biogenic,in-vitro	EDCFRN
C[NH+](C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	ZINC000027209293	212548906	/nfs/dbraw/zinc/54/89/06/212548906.db2.gz	DWCZGULFVVIGBU-UHFFFAOYSA-N	0	0	340.426	1.394	1	10		EDCFRN
CO[C@@H]1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1	ZINC000040405374	213298294	/nfs/dbraw/zinc/29/82/94/213298294.db2.gz	ZWLRTODWEJCVRS-IAGOWNOFSA-N	0	0	334.324	1.563	1	10		EDCFRN
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1O)[NH2+][C@@]2(C)C(=O)[O-]	ZINC000019848801	212076709	/nfs/dbraw/zinc/07/67/09/212076709.db2.gz	CKKSMJUTOODXSR-UYAYXHRUSA-N	0	0	346.383	1.281	2	10		EDCFRN
CNC(=O)NC(=O)Cc1cc2c(cc1Cc1ccc(N)cc1)OCO2	ZINC000000003612	208548508	/nfs/dbraw/zinc/54/85/08/208548508.db2.gz	BVNCNNYKHMGQLE-UHFFFAOYSA-N	0	0	341.367	1.586	1	10		EDCFRN
COC(=O)c1c(C)c2c(cc1O)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000004716485	210257808	/nfs/dbraw/zinc/25/78/08/210257808.db2.gz	NBIBEHMMFJQZQW-UHFFFAOYSA-N	0	0	328.276	1.674	1	10		EDCFRN
CC1=CC2=NC(=O)C(=CNc3ccc([N+](=O)[O-])cn3)C(=O)N2C=C1	ZINC000103277432	219280993	/nfs/dbraw/zinc/28/09/93/219280993.db2.gz	SXFJZXGZOGTGJD-DHZHZOJOSA-N	0	0	325.284	1.527	1	10		EDCFRN
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1O	ZINC000014647139	560223816	/nfs/dbraw/zinc/22/38/16/560223816.db2.gz	UMZXFBIHFDLFCP-UHFFFAOYSA-N	0	0	332.264	1.997	1	10	biogenic,in-vitro	EDCFRN
COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(O)c2)ccc1O	ZINC000014694405	290963289	/nfs/dbraw/zinc/96/32/89/290963289.db2.gz	GCAVYPNOOWBODM-HUUCEWRRSA-N	0	0	348.395	1.814	1	10	biogenic,in-vitro	EDCFRN
Cc1nonc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(N)cc1	ZINC000045289589	213720947	/nfs/dbraw/zinc/72/09/47/213720947.db2.gz	IMEVNTFQVFKCSI-AWEZNQCLSA-N	0	0	338.371	1.953	1	10		EDCFRN
CC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	ZINC000066262660	215029405	/nfs/dbraw/zinc/02/94/05/215029405.db2.gz	CIIQJQVSSOFPFE-NVXWUHKLSA-N	0	0	348.307	1.823	1	10		EDCFRN
CNC(=O)c1cccc(Nc2c(=O)c(=O)c2Nc2ccccc2)c1O	ZINC000036143776	213072996	/nfs/dbraw/zinc/07/29/96/213072996.db2.gz	ATDABLOHIJXMSF-NMGXZBPKSA-N	0	0	337.335	1.503	1	10		EDCFRN
COc1c(O)cc2c(c1OC)C(=O)c1c(O)c(O)c(C)cc1C2=O	ZINC000014647419	560223819	/nfs/dbraw/zinc/22/38/19/560223819.db2.gz	VRTPFKPLZCEFKF-UHFFFAOYSA-N	0	0	330.292	1.904	1	10	biogenic,in-vitro	EDCFRN
COC1=C(O)C(=O)C2=C(O)C(=O)C(c3ccc(O)c(O)c3)OC2=C1	ZINC000014436844	290963925	/nfs/dbraw/zinc/96/39/25/290963925.db2.gz	NJNWJNSULVNMQF-UHFFFAOYSA-N	0	0	332.264	1.997	1	10	biogenic,in-vitro	EDCFRN
CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1	ZINC000073222266	216367362	/nfs/dbraw/zinc/36/73/62/216367362.db2.gz	GQZNTVVDWGNHRK-GOEBONIOSA-N	0	0	330.292	1.769	1	10		EDCFRN
CCn1c2nc(=O)n(C)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2	ZINC000027869487	202161905	/nfs/dbraw/zinc/16/19/05/202161905.db2.gz	VCFFJJUULYLQML-UHFFFAOYSA-N	0	0	335.319	1.113	1	10		EDCFRN
O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1O	ZINC000026673947	202147118	/nfs/dbraw/zinc/14/71/18/202147118.db2.gz	RVRYIACZCYIFON-MRVPVSSYSA-N	0	0	334.280	1.375	1	10		EDCFRN
COc1cc2c(cc1O)[C@@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2	ZINC000085858906	560066516	/nfs/dbraw/zinc/06/65/16/560066516.db2.gz	GQLVRVYXAHDDLB-PTAUBWNISA-N	0	0	346.379	1.717	1	10	biogenic,in-vitro	EDCFRN
C[C@@]1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1[N-][N+]#N	ZINC000027429137	202155434	/nfs/dbraw/zinc/15/54/34/202155434.db2.gz	WXLBTVDTGAHQTI-BHBZPANOSA-N	0	0	344.719	1.163	1	10		EDCFRN
CN1CCN(C(=O)c2cc3c(s2)C(=O)c2sccc2C3=O)CC1	ZINC000028893902	202179167	/nfs/dbraw/zinc/17/91/67/202179167.db2.gz	DXMHSKQUHDALJN-UHFFFAOYSA-N	0	0	346.433	1.973	1	10		EDCFRN
O=C1Nc2ccc([N+](=O)[O-])cc2C1N=N[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000013637871	211595376	/nfs/dbraw/zinc/59/53/76/211595376.db2.gz	SQJIPBQHZMBRRY-VDCVJNMNSA-N	0	0	340.317	1.023	1	10		EDCFRN
Nc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1	ZINC000072107297	216009155	/nfs/dbraw/zinc/00/91/55/216009155.db2.gz	UJYHJZXQJAUXAN-UHFFFAOYSA-N	0	0	333.369	1.566	1	10		EDCFRN
COc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnccn1)cn2C	ZINC000036338807	213085250	/nfs/dbraw/zinc/08/52/50/213085250.db2.gz	CXZGMVAVHUMHCA-WQLSENKSSA-N	0	0	333.351	1.894	1	10		EDCFRN
CCOC(=O)[C@H]1[C@@H](c2ccccc2O)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000013133156	285946014	/nfs/dbraw/zinc/94/60/14/285946014.db2.gz	DMBBIGPNGBWBPX-BREBYQMCSA-N	0	0	348.277	1.176	1	10		EDCFRN
OC/C=C/C1=C[C@H]2O[C@@H](CO)[C@H](c3ccc(O)c(O)c3)O[C@H]2C=C1	ZINC000070454367	290966407	/nfs/dbraw/zinc/96/64/07/290966407.db2.gz	GHOBJNPVZWQNHI-YHZFGCHVSA-N	0	0	332.352	1.329	1	10	biogenic,in-vitro	EDCFRN
COC(=O)c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2	ZINC000059588432	560082657	/nfs/dbraw/zinc/08/26/57/560082657.db2.gz	KBTSBENUMJYPGS-HZPDHXFCSA-N	0	0	332.308	1.758	1	10	biogenic,in-vitro	EDCFRN
CN(C)C(=O)c1cccc(Nc2c(=O)c(=O)c2NC(C)(C)C)c1O	ZINC000036143785	213072802	/nfs/dbraw/zinc/07/28/02/213072802.db2.gz	ITMVRNAVFXMQQQ-ZAORYEFMSA-N	0	0	331.372	1.312	1	10		EDCFRN
CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	ZINC000027426986	212558116	/nfs/dbraw/zinc/55/81/16/212558116.db2.gz	OINZMZHAOLGEAL-CJBOUFDBSA-N	0	0	347.759	1.525	1	10		EDCFRN
CC(=O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1	ZINC000073222264	216366552	/nfs/dbraw/zinc/36/65/52/216366552.db2.gz	GQZNTVVDWGNHRK-HOCLYGCPSA-N	0	0	330.292	1.769	1	10		EDCFRN
CC(C)NC(=O)OCc1cnc2c(c1)C(=O)c1cccnc1C2=O	ZINC000000007456	208549005	/nfs/dbraw/zinc/54/90/05/208549005.db2.gz	KXKUQHADQCKIQT-UHFFFAOYSA-N	0	0	325.324	1.887	1	10		EDCFRN
C[C@]12CCC[C@]3(OC1=O)[C@@H]2CC[C@@]12C[C@@](O)(CC[C@@]13C)C(=O)C2=O	ZINC000096888318	203899425	/nfs/dbraw/zinc/89/94/25/203899425.db2.gz	ATVFZHLQWLBPLP-GRLCQKIFSA-N	0	0	332.396	1.942	1	10		EDCFRN
COC(=O)c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2	ZINC000038356398	290961563	/nfs/dbraw/zinc/96/15/63/290961563.db2.gz	SMXSVGZXCWSPEI-HOTGVXAUSA-N	0	0	332.308	1.758	1	10	biogenic,in-vitro	EDCFRN
CC1=NN(C(=O)CN2CCCC[C@@H]2C(N)=O)[C@@H](c2ccccc2O)C1	ZINC000084605235	203533296	/nfs/dbraw/zinc/53/32/96/203533296.db2.gz	HRGUUQQAMDZERA-HUUCEWRRSA-N	0	0	344.415	1.381	1	10		EDCFRN
COc1c(O)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O	ZINC000014639480	560223471	/nfs/dbraw/zinc/22/34/71/560223471.db2.gz	MGRHBGCZDYUXJH-UHFFFAOYSA-N	0	0	330.292	1.899	1	10	in-vitro	EDCFRN
NCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O	ZINC000069482313	290965862	/nfs/dbraw/zinc/96/58/62/290965862.db2.gz	KUJPZLXEPPAGJG-AWEZNQCLSA-N	0	0	345.307	1.374	1	10	biogenic,in-vitro	EDCFRN
COc1cc(O)c2c(c1C)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2	ZINC000028950819	202179385	/nfs/dbraw/zinc/17/93/85/202179385.db2.gz	JYPIEARYFHYINV-UHFFFAOYSA-N	0	0	348.380	1.517	1	10		EDCFRN
O=C1c2ccn(CCC[C@@H](O)CN3CC3)c2C(=O)c2cnccc21	ZINC000071418519	203095247	/nfs/dbraw/zinc/09/52/47/203095247.db2.gz	YWNSCZZGUOGGDJ-GFCCVEGCSA-N	0	0	325.368	1.115	1	10		EDCFRN