smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(CCn3c(C)cn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000008706222	569594378	/nfs/dbraw/zinc/59/43/78/569594378.db2.gz	WIWIHQKGPQTOPB-UHFFFAOYSA-N	0	1	451.531	0.826	50	10		JCCAMN
CN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009009847	554863496	/nfs/dbraw/zinc/86/34/96/554863496.db2.gz	MTIYNVHMTDAMHK-DKGMDFAASA-N	0	1	465.466	0.340	50	10		JCCAMN
CN1C(=O)NC(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009187345	554959953	/nfs/dbraw/zinc/95/99/53/554959953.db2.gz	GUCOREMKAQLVMC-LMRWQKIVSA-N	0	1	499.911	0.993	50	10		JCCAMN
CN1C(=O)NC(=O)/C(=C/c2ccc3c(c2Cl)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009187860	554960431	/nfs/dbraw/zinc/96/04/31/554960431.db2.gz	GUCOREMKAQLVMC-HMVFGEFZSA-N	0	1	499.911	0.993	50	10		JCCAMN
CCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009216180	554984265	/nfs/dbraw/zinc/98/42/65/554984265.db2.gz	ZHTISWXFFSNQFM-JBXOJTMHSA-N	0	1	479.493	0.730	50	10		JCCAMN
CCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009216181	554984217	/nfs/dbraw/zinc/98/42/17/554984217.db2.gz	ZHTISWXFFSNQFM-HKBKRHGFSA-N	0	1	479.493	0.730	50	10		JCCAMN
CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	ZINC000009302800	555075882	/nfs/dbraw/zinc/07/58/82/555075882.db2.gz	MGXUGRXBOGYBNK-VMEIHUARSA-N	0	1	494.508	0.642	50	10		JCCAMN
CN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009429305	555195879	/nfs/dbraw/zinc/19/58/79/555195879.db2.gz	MTIYNVHMTDAMHK-HFQYIWAZSA-N	0	1	465.466	0.340	50	10		JCCAMN
CCN1C(=O)NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	ZINC000009433844	555204462	/nfs/dbraw/zinc/20/44/62/555204462.db2.gz	MGXUGRXBOGYBNK-OKACTXMXSA-N	0	1	494.508	0.642	50	10		JCCAMN
CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)c(C=C4C(=O)NC(=O)NC4=O)ccc3N3CCC[C@@H]32)C1=O	ZINC000009488731	555263844	/nfs/dbraw/zinc/26/38/44/555263844.db2.gz	BVFVHMRHAKCFMW-CQSZACIVSA-N	0	1	485.884	0.651	50	10		JCCAMN
CN1C(=O)N(C)C(=O)C2(Cc3c(Cl)c(C=C4C(=O)NC(=O)NC4=O)ccc3N3CCC[C@H]32)C1=O	ZINC000009488734	555263875	/nfs/dbraw/zinc/26/38/75/555263875.db2.gz	BVFVHMRHAKCFMW-AWEZNQCLSA-N	0	1	485.884	0.651	50	10		JCCAMN
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000016022092	556114355	/nfs/dbraw/zinc/11/43/55/556114355.db2.gz	QVUWLWPZWXSCBL-ZMHGRXQUSA-N	0	1	455.442	0.846	50	10		JCCAMN
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000016022093	556114471	/nfs/dbraw/zinc/11/44/71/556114471.db2.gz	QVUWLWPZWXSCBL-HZNUMKHLSA-N	0	1	455.442	0.846	50	10		JCCAMN
O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000016732635	527590352	/nfs/dbraw/zinc/59/03/52/527590352.db2.gz	RSMNZHZRTXTNLV-SQFISAMPSA-N	0	1	489.579	0.485	50	10		JCCAMN
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(N3CC[NH+](CCO)CC3)nc12	ZINC000016741406	525454218	/nfs/dbraw/zinc/45/42/18/525454218.db2.gz	NJNYUNMJFLRDRF-PTNGSMBKSA-N	0	1	489.579	0.403	50	10		JCCAMN
COc1cc(N2C(=O)C(=CNCCN3CCOCC3)C(=O)NC2=S)cc(OC)c1OC	ZINC000020477129	522629109	/nfs/dbraw/zinc/62/91/09/522629109.db2.gz	MZHYTQNQHMXIQQ-WYMLVPIESA-N	0	1	450.517	0.266	50	10		JCCAMN
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548799	555806694	/nfs/dbraw/zinc/80/66/94/555806694.db2.gz	QVUWLWPZWXSCBL-JYISGYRJSA-N	0	1	455.442	0.846	50	10		JCCAMN
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548801	555806747	/nfs/dbraw/zinc/80/67/47/555806747.db2.gz	QVUWLWPZWXSCBL-NSNOHRKYSA-N	0	1	455.442	0.846	50	10		JCCAMN
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c(N3CC[NH+](CCO)CC3)nc12	ZINC000033162106	525455924	/nfs/dbraw/zinc/45/59/24/525455924.db2.gz	NJNYUNMJFLRDRF-RVDMUPIBSA-N	0	1	489.579	0.403	50	10		JCCAMN
COc1c([O-])c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193971	569707305	/nfs/dbraw/zinc/70/73/05/569707305.db2.gz	ZVISHGGRQSHCBS-FOMMOHAESA-N	0	1	487.505	0.789	50	10	biogenic	JCCAMN
COc1c([O-])c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193971	569707304	/nfs/dbraw/zinc/70/73/04/569707304.db2.gz	ZVISHGGRQSHCBS-FOMMOHAESA-N	0	1	487.505	0.789	50	10	biogenic	JCCAMN
COc1c([O-])c(C[N@H+]2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193975	569707291	/nfs/dbraw/zinc/70/72/91/569707291.db2.gz	ZVISHGGRQSHCBS-LZKCXYJBSA-N	0	1	487.505	0.789	50	10	biogenic	JCCAMN
COc1c([O-])c(C[N@@H+]2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193975	569707290	/nfs/dbraw/zinc/70/72/90/569707290.db2.gz	ZVISHGGRQSHCBS-LZKCXYJBSA-N	0	1	487.505	0.789	50	10	biogenic	JCCAMN
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN(S(=O)(=O)N(C)C)CC3)c2oc1=O	ZINC000095472776	569723684	/nfs/dbraw/zinc/72/36/84/569723684.db2.gz	PBQAGJKNPXSTOL-UHFFFAOYSA-N	0	1	453.517	0.447	50	10		JCCAMN
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	ZINC000095480450	569724766	/nfs/dbraw/zinc/72/47/66/569724766.db2.gz	YAVBEELOLZAZCG-OAHLLOKOSA-N	0	1	464.540	0.827	50	10		JCCAMN
COC(=O)Cc1c(C)c2ccc(O)c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2oc1=O	ZINC000095480451	569724756	/nfs/dbraw/zinc/72/47/56/569724756.db2.gz	YAVBEELOLZAZCG-HNNXBMFYSA-N	0	1	464.540	0.827	50	10		JCCAMN
Cn1c2c([nH]c1=NNC=C1C(=O)NC(=S)N(c3ccc(Cl)cc3)C1=O)n(C)c(=O)n(C)c2=O	ZINC000097400208	569744976	/nfs/dbraw/zinc/74/49/76/569744976.db2.gz	FXAYTKNDTXFTNA-DHZHZOJOSA-N	0	1	488.917	0.713	50	10		JCCAMN
COc1c([O-])c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622022	569873247	/nfs/dbraw/zinc/87/32/47/569873247.db2.gz	ZVISHGGRQSHCBS-LDXCKNNPSA-N	0	1	487.505	0.789	50	10		JCCAMN
COc1c([O-])c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622022	569873246	/nfs/dbraw/zinc/87/32/46/569873246.db2.gz	ZVISHGGRQSHCBS-LDXCKNNPSA-N	0	1	487.505	0.789	50	10		JCCAMN
COc1c([O-])c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000223880321	569926092	/nfs/dbraw/zinc/92/60/92/569926092.db2.gz	ZVISHGGRQSHCBS-UELOJPDTSA-N	0	1	487.505	0.789	50	10		JCCAMN
COc1c([O-])c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000223880321	569926091	/nfs/dbraw/zinc/92/60/91/569926091.db2.gz	ZVISHGGRQSHCBS-UELOJPDTSA-N	0	1	487.505	0.789	50	10		JCCAMN
COc1c([O-])c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000223880380	569926106	/nfs/dbraw/zinc/92/61/06/569926106.db2.gz	ZVISHGGRQSHCBS-GIGPFMAYSA-N	0	1	487.505	0.789	50	10		JCCAMN
COc1c([O-])c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000223880380	569926105	/nfs/dbraw/zinc/92/61/05/569926105.db2.gz	ZVISHGGRQSHCBS-GIGPFMAYSA-N	0	1	487.505	0.789	50	10		JCCAMN
CN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)C1=O	ZINC000245327772	570065459	/nfs/dbraw/zinc/06/54/59/570065459.db2.gz	QVXGRVDKXSNWIX-XBNGYDHASA-N	0	1	494.508	0.332	50	10		JCCAMN
CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	ZINC000257183613	1067961465	/nfs/dbraw/zinc/96/14/65/1067961465.db2.gz	RTJNIQKGOZLAEQ-FQEVSTJZSA-N	0	1	479.647	0.623	50	10		JCCAMN
CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	ZINC000257183614	1067659249	/nfs/dbraw/zinc/65/92/49/1067659249.db2.gz	RTJNIQKGOZLAEQ-HXUWFJFHSA-N	0	1	479.647	0.623	50	10		JCCAMN
COc1ccc(N2CCN(CCCNC(=O)[C@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	ZINC000581793621	1069910383	/nfs/dbraw/zinc/91/03/83/1069910383.db2.gz	LTSZEGLQERXVJL-IBGZPJMESA-N	0	1	454.575	0.944	50	10		JCCAMN
COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	ZINC000581793622	1069910349	/nfs/dbraw/zinc/91/03/49/1069910349.db2.gz	LTSZEGLQERXVJL-LJQANCHMSA-N	0	1	454.575	0.944	50	10		JCCAMN