smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(N(C)C)cc2)CC1	ZINC000121077412	684104846	/nfs/dbraw/zinc/10/48/46/684104846.db2.gz	RKGZHOFPJKJTMM-MRXNPFEDSA-N	2	0	319.493	2.277	10	10		DECERP
CC[NH+]1CCN(c2ccc(C[NH2+]C[C@@H](C)COC)cc2F)CC1	ZINC000187840569	684344274	/nfs/dbraw/zinc/34/42/74/684344274.db2.gz	LLDARJUVQFEDFW-OAHLLOKOSA-N	2	0	323.456	2.340	10	10		DECERP
Cc1ccc(O)c(C[N@@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1	ZINC000121141806	402016747	/nfs/dbraw/zinc/01/67/47/402016747.db2.gz	KTADCSJOSOTHBR-HNNXBMFYSA-N	2	0	306.450	2.225	10	10		DECERP
C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2ccc(N(C)C)cc2)CC1	ZINC000121077247	684104831	/nfs/dbraw/zinc/10/48/31/684104831.db2.gz	RKGZHOFPJKJTMM-INIZCTEOSA-N	2	0	319.493	2.277	10	10		DECERP
Cc1ccc(O)c(C[N@@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1	ZINC000121141644	402017035	/nfs/dbraw/zinc/01/70/35/402017035.db2.gz	KTADCSJOSOTHBR-OAHLLOKOSA-N	2	0	306.450	2.225	10	10		DECERP
CC[NH+]1CCN([C@H]2CC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1	ZINC000093132941	402011841	/nfs/dbraw/zinc/01/18/41/402011841.db2.gz	LWTXYDWYMFCWHL-INIZCTEOSA-N	2	0	323.868	2.257	10	10		DECERP
C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(F)ccc2O)CC1	ZINC000180103823	525748454	/nfs/dbraw/zinc/74/84/54/525748454.db2.gz	MFXWJTXEKZBTPG-ZDUSSCGKSA-N	2	0	310.413	2.056	10	10		DECERP
Oc1cc2c(cc1C[NH+]1CCC(C[NH+]3CCCC3)CC1)OCO2	ZINC000151821839	402058933	/nfs/dbraw/zinc/05/89/33/402058933.db2.gz	PTCLLQGBNSQDFY-UHFFFAOYSA-N	2	0	318.417	2.429	10	10		DECERP
C[N@@H+]1CC[C@@H]2[C@@H](CCC[NH+]2Cc2cc3c(cc2O)OCO3)C1	ZINC000246230716	402519303	/nfs/dbraw/zinc/51/93/03/402519303.db2.gz	DZWPCUPPHUKOMR-GXTWGEPZSA-N	2	0	304.390	2.037	10	10		DECERP
c1cc(N2CCOCC2)ccc1C[NH2+]CCC[NH+]1CCCCC1	ZINC000072786080	1080164627	/nfs/dbraw/zinc/16/46/27/1080164627.db2.gz	QKKZPAMTMOLTNW-UHFFFAOYSA-N	2	0	317.477	2.489	10	10		DECERP
Cc1cccc(C[NH+]2CCN(C[C@H]3CCCC[N@H+]3C)CC2)c1O	ZINC000180074469	402606611	/nfs/dbraw/zinc/60/66/11/402606611.db2.gz	YPBGJIIJVUWBKZ-GOSISDBHSA-N	2	0	317.477	2.303	10	10		DECERP
[NH3+]CC[C@@H]([NH3+])c1cc(Br)cc(Br)c1[O-]	ZINC000306744707	356405481	/nfs/dbraw/zinc/40/54/81/356405481.db2.gz	YOTARVQATNCVSV-MRVPVSSYSA-N	2	0	324.016	2.266	10	10		DECERP
COc1cc(O)c(C[N@@H+]2CCC[C@H]3C[NH+](C)CC[C@H]32)cc1OC	ZINC000245540130	225220800	/nfs/dbraw/zinc/22/08/00/225220800.db2.gz	LVONGKVPIYCIIE-DZGCQCFKSA-N	2	0	320.433	2.326	10	10		DECERP
Cc1cccc(C[N@@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1O	ZINC000180093890	524376173	/nfs/dbraw/zinc/37/61/73/524376173.db2.gz	WVZWYWIMUMBFJY-HNNXBMFYSA-N	2	0	306.450	2.225	10	10		DECERP
C[C@H](C[NH2+][C@H](C)c1ccc(N(C)C)cc1)CN1CCOCC1	ZINC000153167262	402130917	/nfs/dbraw/zinc/13/09/17/402130917.db2.gz	HXFMOYOTFJSKNI-HZPDHXFCSA-N	2	0	305.466	2.372	10	10		DECERP
C[N@@H+]1CCC[C@H]2C[NH+](Cc3cc4c(cc3O)OCO4)CC[C@H]21	ZINC000247017532	530064578	/nfs/dbraw/zinc/06/45/78/530064578.db2.gz	LOKKOGJSWTXKRZ-GXTWGEPZSA-N	2	0	304.390	2.037	10	10		DECERP
COc1cc(O)c(C[N@@H+]2CC[C@@H]3[C@@H](CCC[NH+]3C)C2)cc1OC	ZINC000245538873	225220178	/nfs/dbraw/zinc/22/01/78/225220178.db2.gz	KNZUNKWGBAPEOM-DZGCQCFKSA-N	2	0	320.433	2.326	10	10		DECERP
COc1cc(O)c(C[N@@H+]2CC[C@@H]3[C@H](CCC[NH+]3C)C2)cc1OC	ZINC000245538876	225220218	/nfs/dbraw/zinc/22/02/18/225220218.db2.gz	KNZUNKWGBAPEOM-UKRRQHHQSA-N	2	0	320.433	2.326	10	10		DECERP
[NH3+][C@@H]1CC[C@@H]2C[N@H+](Cc3cc(Br)ccc3O)C[C@@H]12	ZINC000310793409	625162718	/nfs/dbraw/zinc/16/27/18/625162718.db2.gz	FAQXOOHLNNUFDA-OASPWFOLSA-N	2	0	311.223	2.324	10	10		DECERP
Cc1ccc(O)c(C[NH+]2CCN(C[C@H]3CCCC[N@H+]3C)CC2)c1	ZINC000093147984	193207972	/nfs/dbraw/zinc/20/79/72/193207972.db2.gz	HCDPMZSUQBUFRS-GOSISDBHSA-N	2	0	317.477	2.303	10	10		DECERP
CC[N@@H+]1CC[C@H]([NH+](C)Cc2cc3c(cc2O)OCO3)[C@H](C)C1	ZINC000093639581	402017778	/nfs/dbraw/zinc/01/77/78/402017778.db2.gz	RJUFIZHDTSSWPB-OCCSQVGLSA-N	2	0	306.406	2.283	10	10		DECERP
[NH3+][C@@H]1CC[C@H]2C[N@H+](Cc3cc(Br)ccc3O)C[C@H]12	ZINC000310793410	639664905	/nfs/dbraw/zinc/66/49/05/639664905.db2.gz	FAQXOOHLNNUFDA-TVYUQYBPSA-N	2	0	311.223	2.324	10	10		DECERP
COc1cc(O)c(C[N@@H+]2CCC[C@H]3C[NH+](C)CC[C@@H]32)cc1OC	ZINC000245540132	225221001	/nfs/dbraw/zinc/22/10/01/225221001.db2.gz	LVONGKVPIYCIIE-ZFWWWQNUSA-N	2	0	320.433	2.326	10	10		DECERP
C[C@@H]([NH2+]C[C@H](C)CN1CCOCC1)c1ccc(N(C)C)cc1	ZINC000153167153	402130761	/nfs/dbraw/zinc/13/07/61/402130761.db2.gz	HXFMOYOTFJSKNI-JKSUJKDBSA-N	2	0	305.466	2.372	10	10		DECERP
Cc1cccc(C[NH+]2CCN(C[C@@H]3CCCC[N@H+]3C)CC2)c1O	ZINC000180074454	402606244	/nfs/dbraw/zinc/60/62/44/402606244.db2.gz	YPBGJIIJVUWBKZ-SFHVURJKSA-N	2	0	317.477	2.303	10	10		DECERP
CC[NH+]1CCN(c2ccc(C[NH2+]C[C@H](C)COC)cc2F)CC1	ZINC000187840593	684344201	/nfs/dbraw/zinc/34/42/01/684344201.db2.gz	LLDARJUVQFEDFW-HNNXBMFYSA-N	2	0	323.456	2.340	10	10		DECERP
C[N@@H+]1CCC[C@@H]2C[NH+](Cc3cc4c(cc3O)OCO4)CC[C@H]21	ZINC000247017542	530058951	/nfs/dbraw/zinc/05/89/51/530058951.db2.gz	LOKKOGJSWTXKRZ-TZMCWYRMSA-N	2	0	304.390	2.037	10	10		DECERP
[NH3+]CC[C@@H]([NH3+])c1c([O-])cc(Br)cc1Br	ZINC000306745113	356405520	/nfs/dbraw/zinc/40/55/20/356405520.db2.gz	ZNRNPRLPWFBDRX-SSDOTTSWSA-N	2	0	324.016	2.266	10	10		DECERP
C[NH+](C)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12	ZINC000005957862	181300617	/nfs/dbraw/zinc/30/06/17/181300617.db2.gz	YLGMVQJPGUHTRO-UHFFFAOYSA-N	2	0	308.385	2.262	10	10	in-vitro	DECERP
C[NH+](C)CCNC(=O)c1ccc2c(N)c3ccccc3[nH+]c2c1	ZINC000005957830	181300985	/nfs/dbraw/zinc/30/09/85/181300985.db2.gz	MUEZPZYBMMFYRX-UHFFFAOYSA-N	2	0	308.385	2.262	10	10		DECERP
CC[N@@H+]1CC[C@@H]([NH+](C)Cc2cc3c(cc2O)OCO3)[C@H](C)C1	ZINC000093639583	402017754	/nfs/dbraw/zinc/01/77/54/402017754.db2.gz	RJUFIZHDTSSWPB-TZMCWYRMSA-N	2	0	306.406	2.283	10	10		DECERP
Cc1ccc(O)c(C[NH+]2CCN(C[C@@H]3CCCC[N@H+]3C)CC2)c1	ZINC000093147983	193208476	/nfs/dbraw/zinc/20/84/76/193208476.db2.gz	HCDPMZSUQBUFRS-SFHVURJKSA-N	2	0	317.477	2.303	10	10		DECERP
c1cc(N2CCOCC2)ccc1C[NH2+]CCC[NH+]1CCCC1	ZINC000066236714	1079833418	/nfs/dbraw/zinc/83/34/18/1079833418.db2.gz	UAOMGOGQCJXQKQ-UHFFFAOYSA-N	2	0	303.450	2.099	10	10		DECERP
C[N@@H+]1CC[C@H]2[C@@H](CCC[NH+]2Cc2cc3c(cc2O)OCO3)C1	ZINC000246230720	529807877	/nfs/dbraw/zinc/80/78/77/529807877.db2.gz	DZWPCUPPHUKOMR-JSGCOSHPSA-N	2	0	304.390	2.037	10	10		DECERP
Cc1cccc(C[N@@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1O	ZINC000180093870	524376508	/nfs/dbraw/zinc/37/65/08/524376508.db2.gz	WVZWYWIMUMBFJY-OAHLLOKOSA-N	2	0	306.450	2.225	10	10		DECERP
CC[NH+]1CCN([C@@H]2CC[N@H+](Cc3cc(Cl)ccc3O)C2)CC1	ZINC000093132940	402011757	/nfs/dbraw/zinc/01/17/57/402011757.db2.gz	LWTXYDWYMFCWHL-MRXNPFEDSA-N	2	0	323.868	2.257	10	10		DECERP
C[NH+](C)CCNC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1	ZINC000005957827	181300907	/nfs/dbraw/zinc/30/09/07/181300907.db2.gz	IYBJQHDVCSKJLO-UHFFFAOYSA-N	2	0	308.385	2.262	10	10		DECERP
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(F)ccc2O)CC1	ZINC000180103843	525789744	/nfs/dbraw/zinc/78/97/44/525789744.db2.gz	MFXWJTXEKZBTPG-CYBMUJFWSA-N	2	0	310.413	2.056	10	10		DECERP