smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1	ZINC000008298105	752250473	/nfs/dbraw/zinc/25/04/73/752250473.db2.gz	QNJXJKFBVSJZKG-IMJJTQAJSA-N	0	3	333.436	0.168	40	30	biogenic,in-vitro	ECEBHN
CN(C)CCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1	ZINC000096183651	436518845	/nfs/dbraw/zinc/51/88/45/436518845.db2.gz	JLABDVNLBUFUEJ-OKZBNKHCSA-N	0	3	342.443	0.968	40	30		ECEBHN
COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CCNCCO	ZINC000019972730	524804377	/nfs/dbraw/zinc/80/43/77/524804377.db2.gz	XGUYMPWVMGGWID-HNNXBMFYSA-N	0	3	334.372	0.562	40	30		ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1	ZINC000008298101	586179856	/nfs/dbraw/zinc/17/98/56/586179856.db2.gz	QNJXJKFBVSJZKG-BMFZPTHFSA-N	0	3	333.436	0.168	40	30	biogenic,in-vitro	ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1	ZINC000008298132	586180016	/nfs/dbraw/zinc/18/00/16/586180016.db2.gz	SAIAYRLPJPFRSY-KFWWJZLASA-N	0	3	347.463	0.860	40	30	biogenic,in-vitro	ECEBHN
CS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3cccc(C#N)c3)CC[C@H]21	ZINC000107208031	436607831	/nfs/dbraw/zinc/60/78/31/436607831.db2.gz	MPCXTCARCWJZRZ-BRWVUGGUSA-N	0	3	349.456	0.944	40	30		ECEBHN
CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3cccc(C#N)c3)C[C@@H]21	ZINC000306139803	437168134	/nfs/dbraw/zinc/16/81/34/437168134.db2.gz	UAZFEVXQICKDFO-YESZJQIVSA-N	0	3	349.456	0.944	40	30		ECEBHN
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1	ZINC000019972728	524173252	/nfs/dbraw/zinc/17/32/52/524173252.db2.gz	FCWFEKSKGCQIQF-HNNXBMFYSA-N	0	3	334.372	0.562	40	30		ECEBHN
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953203	436639066	/nfs/dbraw/zinc/63/90/66/436639066.db2.gz	WRPOYLQBTYIKSB-NFBAFPJOSA-N	0	3	349.383	0.182	40	30		ECEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(N(C)C)cc1	ZINC000019972742	212092623	/nfs/dbraw/zinc/09/26/23/212092623.db2.gz	GKWUDIHEQSBAGV-INIZCTEOSA-N	0	3	347.415	0.619	40	30		ECEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(N(C)C)cc1	ZINC000019972743	212092733	/nfs/dbraw/zinc/09/27/33/212092733.db2.gz	GKWUDIHEQSBAGV-MRXNPFEDSA-N	0	3	347.415	0.619	40	30		ECEBHN
C=C1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953205	436639192	/nfs/dbraw/zinc/63/91/92/436639192.db2.gz	WRPOYLQBTYIKSB-BWARCXSISA-N	0	3	349.383	0.182	40	30		ECEBHN
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1	ZINC000019972726	525393051	/nfs/dbraw/zinc/39/30/51/525393051.db2.gz	RXELSZAUQBDHMX-HNNXBMFYSA-N	0	3	334.372	0.562	40	30		ECEBHN
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@@H]1C)[C@H]23	ZINC000061953200	436639108	/nfs/dbraw/zinc/63/91/08/436639108.db2.gz	WRPOYLQBTYIKSB-TUXNIGETSA-N	0	3	349.383	0.182	40	30		ECEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC	ZINC000020503942	578130512	/nfs/dbraw/zinc/13/05/12/578130512.db2.gz	CRODZUGTPNTMPC-HRCADAONSA-N	0	3	338.521	0.372	40	30	biogenic,in-vitro	ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CN(C)C)nn1	ZINC000003838666	210077889	/nfs/dbraw/zinc/07/78/89/210077889.db2.gz	WZSANZCKVOMYFH-OIISXLGYSA-N	0	3	346.479	0.695	40	30	biogenic,in-vitro	ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635786	436030835	/nfs/dbraw/zinc/03/08/35/436030835.db2.gz	TUXWBNOSDKOGCX-MCIONIFRSA-N	0	3	347.419	0.420	40	30	biogenic,in-vitro	ECEBHN
CN(C)CCO[C@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2COC[C@H]12	ZINC000096184999	436519521	/nfs/dbraw/zinc/51/95/21/436519521.db2.gz	CEBCLWCXNHXBLR-BBWFWOEESA-N	0	3	329.400	0.976	40	30		ECEBHN
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096064508	436508206	/nfs/dbraw/zinc/50/82/06/436508206.db2.gz	WJMGCFLJYLPZFQ-HRCADAONSA-N	0	3	335.429	0.554	40	30		ECEBHN
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)c1	ZINC000019972729	524112516	/nfs/dbraw/zinc/11/25/16/524112516.db2.gz	FCWFEKSKGCQIQF-OAHLLOKOSA-N	0	3	334.372	0.562	40	30		ECEBHN
C=CCC(=O)N1CCc2c(nnn2C)[C@H]1COCCN1CCCC1	ZINC000096045319	436506666	/nfs/dbraw/zinc/50/66/66/436506666.db2.gz	RNTMECQUQZMMLC-OAHLLOKOSA-N	0	3	333.436	0.929	40	30		ECEBHN
CC12CN3CC(CN(C3)C1)/C2=N\N=C1\C2CN3CN(C2)CC1(C)C3	ZINC000019327889	436109240	/nfs/dbraw/zinc/10/92/40/436109240.db2.gz	ZRLFFTQHHBROHX-VBGLAJCLSA-N	0	3	328.464	0.233	40	30		ECEBHN
CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CCN2C1	ZINC000096038539	436505138	/nfs/dbraw/zinc/50/51/38/436505138.db2.gz	DBRCZTGHKMXHNS-ZWKOTPCHSA-N	0	3	342.443	0.922	40	30		ECEBHN
C=CCC(=O)N1CCc2c(nnn2C)[C@@H]1COCCN1CCCC1	ZINC000096045318	436506564	/nfs/dbraw/zinc/50/65/64/436506564.db2.gz	RNTMECQUQZMMLC-HNNXBMFYSA-N	0	3	333.436	0.929	40	30		ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COC)nn1	ZINC000008298134	608760506	/nfs/dbraw/zinc/76/05/06/608760506.db2.gz	DVQVZYWYBPPQQF-BMFZPTHFSA-N	0	3	333.436	0.779	40	30	biogenic,in-vitro	ECEBHN
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1	ZINC000019972727	525227443	/nfs/dbraw/zinc/22/74/43/525227443.db2.gz	RXELSZAUQBDHMX-OAHLLOKOSA-N	0	3	334.372	0.562	40	30		ECEBHN
COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CCNCCO	ZINC000019972731	524748222	/nfs/dbraw/zinc/74/82/22/524748222.db2.gz	XGUYMPWVMGGWID-OAHLLOKOSA-N	0	3	334.372	0.562	40	30		ECEBHN
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1	ZINC000020503755	565105485	/nfs/dbraw/zinc/10/54/85/565105485.db2.gz	CJYQQKKJEKNAAS-HRCADAONSA-N	0	3	336.505	0.126	40	30	biogenic,in-vitro	ECEBHN
CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2ncccn2)CC1	ZINC000067980453	215264874	/nfs/dbraw/zinc/26/48/74/215264874.db2.gz	JERPHRNGJBSFAP-AWEZNQCLSA-N	0	3	328.420	0.940	40	30	in-vitro	ECEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635787	436031128	/nfs/dbraw/zinc/03/11/28/436031128.db2.gz	TUXWBNOSDKOGCX-MJBXVCDLSA-N	0	3	347.419	0.420	40	30	biogenic,in-vitro	ECEBHN
C=C1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]4(CO4)[C@H]1C)[C@H]23	ZINC000061953208	436639387	/nfs/dbraw/zinc/63/93/87/436639387.db2.gz	WRPOYLQBTYIKSB-RLVHMSMYSA-N	0	3	349.383	0.182	40	30		ECEBHN