smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCc1cc(CC2([NH2+]Cc3ccc(OC)cc3O)COC2)no1	ZINC000072321921	202364169	/nfs/dbraw/zinc/36/41/69/202364169.db2.gz	YSXPYACPKDPQEZ-UHFFFAOYSA-N	1	0	334.372	1.637	40	10	biogenic,in-vitro	EDCBRO
Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@H+]2C[C@@H]1C	ZINC000019570607	441257766	/nfs/dbraw/zinc/25/77/66/441257766.db2.gz	STXRSMVVOYRBTR-PWIZWCRZSA-N	1	0	345.487	1.471	40	10		EDCBRO
C[NH+](C)CCNC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000054360894	214233029	/nfs/dbraw/zinc/23/30/29/214233029.db2.gz	MGKHCBUFLKYIDD-FLIBITNWSA-N	1	0	339.442	1.159	40	10		EDCBRO
CC(C)C[N@@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514290412	448161992	/nfs/dbraw/zinc/16/19/92/448161992.db2.gz	YKQDCROYABYQEE-ZWKOTPCHSA-N	1	0	345.487	1.353	40	10	biogenic,in-vitro	EDCBRO
CN(C)c1ccc([C@H]2NC(=[NH2+])Nc3nc(=O)c4ccccc4n32)cc1	ZINC000022241547	441277291	/nfs/dbraw/zinc/27/72/91/441277291.db2.gz	YAXRZDGMADEDPG-HNNXBMFYSA-N	1	0	334.383	1.750	40	10		EDCBRO
COc1ccc(C[NH2+][C@@H]2COC[C@H]2Cc2cc(C)no2)cc1CO	ZINC000012366571	211357885	/nfs/dbraw/zinc/35/78/85/211357885.db2.gz	BSOPIWLXQPSBBL-NVXWUHKLSA-N	1	0	332.400	1.831	40	10		EDCBRO
Cc1nc([C@@H]2C[NH2+]CCO2)cc(N(C)c2ccc3c(c2)OCCO3)n1	ZINC000257229544	244206544	/nfs/dbraw/zinc/20/65/44/244206544.db2.gz	FYMIMXXDYDVQJM-KRWDZBQOSA-N	1	0	342.399	1.985	40	10		EDCBRO
Cc1cc(N2CCOCC2)ccc1CN1C[C@@H]2C[C@@H](O)C[N@H+]2C[C@H]1C	ZINC000019570616	441257773	/nfs/dbraw/zinc/25/77/73/441257773.db2.gz	STXRSMVVOYRBTR-LSTHTHJFSA-N	1	0	345.487	1.471	40	10		EDCBRO
Oc1ccccc1C[NH2+][C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	ZINC000514288780	448160932	/nfs/dbraw/zinc/16/09/32/448160932.db2.gz	CVPMMTGUTIEZQH-CWRNSKLLSA-N	1	0	342.386	1.341	40	10	biogenic,in-vitro	EDCBRO
COc1ccc(C[N@@H+]2CC[C@@H](CO)N(C)c3cccnc3C2)c(O)c1	ZINC000225496150	443107936	/nfs/dbraw/zinc/10/79/36/443107936.db2.gz	DYALQQYDTHOQJA-HNNXBMFYSA-N	1	0	343.427	1.999	40	10	biogenic,in-vitro	EDCBRO
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O)c1ccccc1	ZINC000077264332	441744722	/nfs/dbraw/zinc/74/47/22/441744722.db2.gz	CHXPGTYUMAFSIP-NXHRZFHOSA-N	1	0	342.395	1.040	40	10	biogenic,in-vitro	EDCBRO
COc1ccc(N2CC[NH2+][C@H](C(=O)NCCc3ccccn3)C2)cc1	ZINC000257287597	443132479	/nfs/dbraw/zinc/13/24/79/443132479.db2.gz	PQQHVWIACJWOQJ-SFHVURJKSA-N	1	0	340.427	1.227	40	10		EDCBRO
CN(C)c1ccc([C@@H]2NC(=[NH2+])Nc3nc(=O)c4ccccc4n32)cc1	ZINC000022241544	441277766	/nfs/dbraw/zinc/27/77/66/441277766.db2.gz	YAXRZDGMADEDPG-OAHLLOKOSA-N	1	0	334.383	1.750	40	10		EDCBRO
COc1ccc(N2CC[NH2+][C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1	ZINC000257272341	536704981	/nfs/dbraw/zinc/70/49/81/536704981.db2.gz	NCAXQKQVDJTVBY-OAHLLOKOSA-N	1	0	339.386	1.731	40	10		EDCBRO
COc1ccc(N2CC[NH2+][C@H](C(=O)NCC3(O)CCCCC3)C2)cc1	ZINC000257238011	536705165	/nfs/dbraw/zinc/70/51/65/536705165.db2.gz	HJFAVJZNANKYNJ-KRWDZBQOSA-N	1	0	347.459	1.285	40	10		EDCBRO
C[C@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575910	441258235	/nfs/dbraw/zinc/25/82/35/441258235.db2.gz	MIEOHUNGRBBVQZ-ZYSHUDEJSA-N	1	0	331.460	1.163	40	10		EDCBRO
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O	ZINC000077263889	441743267	/nfs/dbraw/zinc/74/32/67/441743267.db2.gz	ODLYOTISWVXGFR-UNEWFSDZSA-N	1	0	336.432	1.163	40	10	biogenic,in-vitro	EDCBRO
O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2O)[C@@H]1O)c1cccs1	ZINC000077264223	441744906	/nfs/dbraw/zinc/74/49/06/441744906.db2.gz	LDHGTVMZCIYIQP-XPKDYRNWSA-N	1	0	348.424	1.102	40	10	biogenic,in-vitro	EDCBRO
C[C@H]1C[N@@H+]2C[C@H](O)C[C@@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575908	441258714	/nfs/dbraw/zinc/25/87/14/441258714.db2.gz	MIEOHUNGRBBVQZ-KFKAGJAMSA-N	1	0	331.460	1.163	40	10		EDCBRO
O=C1c2ccccc2C(=O)c2c(NCC[NH2+]CCO)ccc(O)c21	ZINC000005390024	440952447	/nfs/dbraw/zinc/95/24/47/440952447.db2.gz	ODQHMLBNJHJVIM-UHFFFAOYSA-N	1	0	326.352	1.161	40	10		EDCBRO
C[C@@H]1C[N@@H+]2C[C@H](O)C[C@H]2CN1Cc1ccc(N2CCOCC2)cc1	ZINC000019575249	441258848	/nfs/dbraw/zinc/25/88/48/441258848.db2.gz	MIEOHUNGRBBVQZ-AYOQOUSVSA-N	1	0	331.460	1.163	40	10		EDCBRO
Cc1cc(N2CCOCC2)ccc1CN1C[C@H]2C[C@@H](O)C[N@H+]2C[C@H]1C	ZINC000019570613	441257798	/nfs/dbraw/zinc/25/77/98/441257798.db2.gz	STXRSMVVOYRBTR-NSISKUIASA-N	1	0	345.487	1.471	40	10		EDCBRO
COc1ccc(N2CC[NH2+][C@@H](C(=O)NCC3(O)CCCCC3)C2)cc1	ZINC000257238012	536705246	/nfs/dbraw/zinc/70/52/46/536705246.db2.gz	HJFAVJZNANKYNJ-QGZVFWFLSA-N	1	0	347.459	1.285	40	10		EDCBRO
COc1ccc(N2CC[NH2+][C@H](C(=O)N3CCC(F)(F)CC3)C2)cc1	ZINC000257272340	536705578	/nfs/dbraw/zinc/70/55/78/536705578.db2.gz	NCAXQKQVDJTVBY-HNNXBMFYSA-N	1	0	339.386	1.731	40	10		EDCBRO
Cc1nc([C@H]2C[NH2+]CCO2)cc(N(C)c2ccc3c(c2)OCCO3)n1	ZINC000257229545	244206174	/nfs/dbraw/zinc/20/61/74/244206174.db2.gz	FYMIMXXDYDVQJM-QGZVFWFLSA-N	1	0	342.399	1.985	40	10		EDCBRO
Nc1nc(N2CCCC2)nc2c1CC[N@H+](Cc1ccccc1O)C2	ZINC000012338379	441131362	/nfs/dbraw/zinc/13/13/62/441131362.db2.gz	RWBUQSIEZLLCDQ-UHFFFAOYSA-N	1	0	325.416	1.923	40	10		EDCBRO
c1cc(N2CCC([NH2+]CCN3CCOCC3)CC2)cc2c1OCO2	ZINC000019346167	441255856	/nfs/dbraw/zinc/25/58/56/441255856.db2.gz	POMLTIUDZWUOGS-UHFFFAOYSA-N	1	0	333.432	1.306	40	10		EDCBRO
c1nc(CC[NH2+]C2CCN(c3ccc4c(c3)OCCO4)CC2)c[nH]1	ZINC000012143558	441128684	/nfs/dbraw/zinc/12/86/84/441128684.db2.gz	JDPNRAIHKQZWKP-UHFFFAOYSA-N	1	0	328.416	1.982	40	10		EDCBRO
Oc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CC[NH2+]CC2)cc1	ZINC000022874659	212330931	/nfs/dbraw/zinc/33/09/31/212330931.db2.gz	ADXJDIUUZKZIAO-SFHVURJKSA-N	1	0	328.368	1.821	40	10		EDCBRO