smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H]1C[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000005440132	561695933	/nfs/dbraw/zinc/69/59/33/561695933.db2.gz	LWYJUZBXGAFFLP-KIWNRLSNSA-N	1	2	541.553	0.874	1	10		KCCFLO
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000005518136	561696045	/nfs/dbraw/zinc/69/60/45/561696045.db2.gz	HPZCCJXRTVUZHT-PQUXCGPYSA-N	1	2	612.632	0.560	1	10		KCCFLO
C[NH+](C)[C@@H]1[C@@H](O)[C@]2(C)O[C@@H](Oc3c2cc(O)c2c3C(=O)c3cc4c(c(O)c3C2=O)CC[C@](C)(O)C4)[C@H]1O	ZINC000013548064	561718200	/nfs/dbraw/zinc/71/82/00/561718200.db2.gz	OTDXULFSLVOPKT-PVVPQBEUSA-N	1	2	511.527	0.729	1	10		KCCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257685	561775072	/nfs/dbraw/zinc/77/50/72/561775072.db2.gz	SXCIMUIAZXOVIR-YZSPGJHNSA-N	1	2	613.616	0.375	1	10		KCCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH+]2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000026257692	561775167	/nfs/dbraw/zinc/77/51/67/561775167.db2.gz	SXCIMUIAZXOVIR-MIJDUPFBSA-N	1	2	613.616	0.375	1	10		KCCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257699	561775181	/nfs/dbraw/zinc/77/51/81/561775181.db2.gz	SXCIMUIAZXOVIR-YZSOQGNMSA-N	1	2	613.616	0.375	1	10		KCCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000026257706	561775148	/nfs/dbraw/zinc/77/51/48/561775148.db2.gz	SXCIMUIAZXOVIR-PUCKCBAPSA-N	1	2	613.616	0.375	1	10		KCCFLO
CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(Cn4oc(=O)[nH]c4=O)cc3)CC2)ccc1O	ZINC000028109021	561902727	/nfs/dbraw/zinc/90/27/27/561902727.db2.gz	ZUOQKJZGQFTKGQ-NRFANRHFSA-N	1	2	519.580	0.959	1	10		KCCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000028240117	561910346	/nfs/dbraw/zinc/91/03/46/561910346.db2.gz	SXCIMUIAZXOVIR-YFQNEKAMSA-N	1	2	613.616	0.375	1	10		KCCFLO
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[NH+]1CCOCC1	ZINC000028769215	561960744	/nfs/dbraw/zinc/96/07/44/561960744.db2.gz	FTQWUCZUYZLJOS-IFFJLOCWSA-N	1	2	555.580	0.797	1	10		KCCFLO
C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[NH+]1CCOCC1	ZINC000028769217	561960735	/nfs/dbraw/zinc/96/07/35/561960735.db2.gz	FTQWUCZUYZLJOS-MFDZUQHNSA-N	1	2	555.580	0.797	1	10		KCCFLO
CC[NH2+][C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000042804449	562088692	/nfs/dbraw/zinc/08/86/92/562088692.db2.gz	DFAZNFSPNVGWMA-FYFSENNYSA-N	1	2	612.632	0.551	1	10		KCCFLO
C[NH2+][C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000042806961	562089977	/nfs/dbraw/zinc/08/99/77/562089977.db2.gz	RTQMNYVTZWBNEN-YUXIMADCSA-N	1	2	598.605	0.161	1	10		KCCFLO
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044350791	562654359	/nfs/dbraw/zinc/65/43/59/562654359.db2.gz	HXCSJGHKDZKLKV-RLBMZFTPSA-N	1	2	599.589	0.588	1	10		KCCFLO
CCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044351321	562654570	/nfs/dbraw/zinc/65/45/70/562654570.db2.gz	ZWDYSYAACQRAHJ-OEYOBKQZSA-N	1	2	613.616	0.978	1	10		KCCFLO
CCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044351652	562654766	/nfs/dbraw/zinc/65/47/66/562654766.db2.gz	ZWDYSYAACQRAHJ-SMKQJKNFSA-N	1	2	613.616	0.978	1	10		KCCFLO
CO[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044404025	562656375	/nfs/dbraw/zinc/65/63/75/562656375.db2.gz	LWYJUZBXGAFFLP-IOOYHDLWSA-N	1	2	541.553	0.874	1	10		KCCFLO
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC(C)=O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000049899411	562693071	/nfs/dbraw/zinc/69/30/71/562693071.db2.gz	CKXIRQLWEKYPKB-OEYOBKQZSA-N	1	2	627.599	0.505	1	10		KCCFLO
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(C[C@H](CN3C(=O)C=CC3=O)c3cc[nH+]c(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	ZINC000085568942	291667005	/nfs/dbraw/zinc/66/70/05/291667005.db2.gz	BHKSITGNWRZFIX-CVRFDGKRSA-N	1	2	675.647	0.110	1	10	biogenic,in-vitro	KCCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1	ZINC000103247708	562820010	/nfs/dbraw/zinc/82/00/10/562820010.db2.gz	LLUZGQFRXQQBPG-XZOQPEGZSA-N	1	2	537.683	0.981	1	10		KCCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1	ZINC000103247711	562820014	/nfs/dbraw/zinc/82/00/14/562820014.db2.gz	LLUZGQFRXQQBPG-GOTSBHOMSA-N	1	2	537.683	0.981	1	10		KCCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1	ZINC000103247714	562820018	/nfs/dbraw/zinc/82/00/18/562820018.db2.gz	LLUZGQFRXQQBPG-DHIUTWEWSA-N	1	2	537.683	0.981	1	10		KCCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCC1	ZINC000103247716	562819993	/nfs/dbraw/zinc/81/99/93/562819993.db2.gz	LLUZGQFRXQQBPG-PKTZIBPZSA-N	1	2	537.683	0.981	1	10		KCCFLO
C[NH+]1CCN(C(=O)c2ccc(N3CCc4c3nc(N3CCOCC3)nc4-c3cnc(N)nc3)cn2)CC1	ZINC000118756793	562830511	/nfs/dbraw/zinc/83/05/11/562830511.db2.gz	QLHBERFTXVZIID-UHFFFAOYSA-N	1	2	502.583	0.829	1	10		KCCFLO
C[NH+]1CCN(C(=O)c2cncc(N3CCc4c3nc(N3CCOCC3)nc4-c3cnc(N)nc3)c2)CC1	ZINC000118759572	562830518	/nfs/dbraw/zinc/83/05/18/562830518.db2.gz	FSUCEMOGNYKIMJ-UHFFFAOYSA-N	1	2	502.583	0.829	1	10		KCCFLO
C[NH+]1CCN(C(=O)c2cc(N3CCc4c3nc(N3CCOCC3)nc4-c3cnc(N)nc3)ccn2)CC1	ZINC000118762662	562830506	/nfs/dbraw/zinc/83/05/06/562830506.db2.gz	QYTYBJUOTNVWBP-UHFFFAOYSA-N	1	2	502.583	0.829	1	10		KCCFLO
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CC[NH+](CCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299856203	562891886	/nfs/dbraw/zinc/89/18/86/562891886.db2.gz	IQFDXJKHUNNEFZ-UHFFFAOYSA-N	1	2	537.573	0.684	1	10		KCCFLO
COc1c(=O)n(C)c(Cc2ccc(O)cc2)nc1C(=O)N1CC[NH+](CCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299856875	562892030	/nfs/dbraw/zinc/89/20/30/562892030.db2.gz	KNKAZUCJKHOKCA-UHFFFAOYSA-N	1	2	553.572	0.390	1	10		KCCFLO
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CC[NH+](CCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299859639	562892795	/nfs/dbraw/zinc/89/27/95/562892795.db2.gz	YBVMCVHYPWDHEW-UHFFFAOYSA-N	1	2	555.563	0.823	1	10		KCCFLO