smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCC	ZINC000064858853	554518538	/nfs/dbraw/zinc/51/85/38/554518538.db2.gz	BXVCXMFPIQEDMM-YLLPHQGISA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O)OC(=O)CCCCC	ZINC000064858862	554518510	/nfs/dbraw/zinc/51/85/10/554518510.db2.gz	BXVCXMFPIQEDMM-XLQUFIFTSA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC	ZINC000064858917	554518724	/nfs/dbraw/zinc/51/87/24/554518724.db2.gz	WBILLVRTQSQUNM-YVAFOASKSA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCC	ZINC000064858921	554518813	/nfs/dbraw/zinc/51/88/13/554518813.db2.gz	WBILLVRTQSQUNM-SYLAHVFFSA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
O=C([O-])CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([O-])c3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@H](O)[C@H]1O	ZINC000076945500	553654452	/nfs/dbraw/zinc/65/44/52/553654452.db2.gz	PELWZARZGNQRCH-XDUMEFLMSA-N	-2	1	518.427	0.076	40	0	in-vitro	KCABML
O=P1([O-])O[C@H]2[C@H](OP(=O)([O-])O1)[C@H]1O[P@](=O)([O-])OP(=O)([O-])O[C@@H]1[C@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]21	ZINC000077301247	553661035	/nfs/dbraw/zinc/66/10/35/553661035.db2.gz	HEDKSUBRULAYNO-CNWJWELYSA-N	-6	1	605.985	0.004	40	0	in-vitro	KCABML
O=P1([O-])O[C@H]2[C@H](OP(=O)([O-])O1)[C@H]1O[P@@](=O)([O-])OP(=O)([O-])O[C@@H]1[C@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]21	ZINC000077301247	553661034	/nfs/dbraw/zinc/66/10/34/553661034.db2.gz	HEDKSUBRULAYNO-CNWJWELYSA-N	-6	1	605.985	0.004	40	0	in-vitro	KCABML
O=P1([O-])O[C@H]2[C@H](OP(=O)([O-])O1)[C@H]1OP(=O)([O-])O[P@@](=O)([O-])O[C@@H]1[C@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]21	ZINC000077301247	553661031	/nfs/dbraw/zinc/66/10/31/553661031.db2.gz	HEDKSUBRULAYNO-CNWJWELYSA-N	-6	1	605.985	0.004	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943268	553768582	/nfs/dbraw/zinc/76/85/82/553768582.db2.gz	MNUCXVUFZGQDNY-BDOTYWONSA-N	-5	1	690.462	0.156	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943269	553768570	/nfs/dbraw/zinc/76/85/70/553768570.db2.gz	MNUCXVUFZGQDNY-KFMOPURYSA-N	-5	1	690.462	0.156	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097943279	553768491	/nfs/dbraw/zinc/76/84/91/553768491.db2.gz	OTVQICSZDVCXQJ-XFQWWGMKSA-N	-7	1	770.441	0.273	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949353	553801686	/nfs/dbraw/zinc/80/16/86/553801686.db2.gz	MNUCXVUFZGQDNY-GISGZELUSA-N	-5	1	690.462	0.156	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949357	553801642	/nfs/dbraw/zinc/80/16/42/553801642.db2.gz	WBILLVRTQSQUNM-DIWIZPKQSA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000097949359	553801716	/nfs/dbraw/zinc/80/17/16/553801716.db2.gz	ODSYJUYFRJNUGK-MYLYMOGMSA-N	-5	1	690.462	0.156	40	0	in-vitro	KCABML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2ccc([O-])c3c(=O)c(-c4ccc(O)cc4)coc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000100055391	554196178	/nfs/dbraw/zinc/19/61/78/554196178.db2.gz	PELWZARZGNQRCH-ZRYVYJFNSA-N	-2	1	518.427	0.076	40	0	in-vitro	KCABML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC(=O)NCC(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1	ZINC000101371875	554744690	/nfs/dbraw/zinc/74/46/90/554744690.db2.gz	JTJWJFLKEJYGSD-IYBDPMFKSA-N	-2	1	501.536	0.979	40	0		KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCCCC	ZINC000101933685	554852088	/nfs/dbraw/zinc/85/20/88/554852088.db2.gz	BXVCXMFPIQEDMM-GAQVFZABSA-N	-3	1	610.483	0.039	40	0	in-vitro	KCABML
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H]2O)N(C)C1	ZINC000102209905	554896576	/nfs/dbraw/zinc/89/65/76/554896576.db2.gz	UFUVLHLTWXBHGZ-YNTZCUSBSA-N	-2	1	504.970	0.507	40	0		KCABML
O=C([O-])[C@@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000106044133	1066293491	/nfs/dbraw/zinc/29/34/91/1066293491.db2.gz	XFRAGOPCVGUPPM-LTDBLMCTSA-N	-2	1	548.570	0.049	40	0		KCABML
O=C([O-])[C@@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000106044137	1066293559	/nfs/dbraw/zinc/29/35/59/1066293559.db2.gz	XFRAGOPCVGUPPM-QEVZUCLWSA-N	-2	1	548.570	0.049	40	0		KCABML
O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000138108194	571850734	/nfs/dbraw/zinc/85/07/34/571850734.db2.gz	FRAUJUKWSKMNJY-KBNSAFIFSA-N	-2	1	518.427	0.076	40	0	endogenous,in-man	KCABML
O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000138108194	571850731	/nfs/dbraw/zinc/85/07/31/571850731.db2.gz	FRAUJUKWSKMNJY-KBNSAFIFSA-N	-2	1	518.427	0.076	40	0	endogenous,in-man	KCABML
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCC	ZINC000150646502	571524998	/nfs/dbraw/zinc/52/49/98/571524998.db2.gz	ODSYJUYFRJNUGK-DIWIZPKQSA-N	-5	1	690.462	0.156	40	0	in-vitro	KCABML
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C(=O)[O-])C(=O)[O-])C(N)=O	ZINC000197331759	1066240061	/nfs/dbraw/zinc/24/00/61/1066240061.db2.gz	LGMMDAPIRCSNCB-VZVHPENPSA-N	-2	1	689.191	0.802	40	0		KCABML
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C(=O)[O-])C(=O)[O-])C(N)=O	ZINC000197331776	1066239993	/nfs/dbraw/zinc/23/99/93/1066239993.db2.gz	LGMMDAPIRCSNCB-DDKRZIBASA-N	-2	1	689.191	0.802	40	0		KCABML
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000197997186	1066240144	/nfs/dbraw/zinc/24/01/44/1066240144.db2.gz	ZILMZAQLFLKJPG-ZGFBMJKBSA-N	-2	1	711.729	0.350	40	0		KCABML
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000197997191	1066240095	/nfs/dbraw/zinc/24/00/95/1066240095.db2.gz	ZILMZAQLFLKJPG-VPBXCIAMSA-N	-2	1	711.729	0.350	40	0		KCABML
O=C([O-])[C@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000204905017	1066293648	/nfs/dbraw/zinc/29/36/48/1066293648.db2.gz	XFRAGOPCVGUPPM-XHDAPIEASA-N	-2	1	548.570	0.049	40	0		KCABML
O=C([O-])[C@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000204905036	1066293632	/nfs/dbraw/zinc/29/36/32/1066293632.db2.gz	XFRAGOPCVGUPPM-UIOPHLCSSA-N	-2	1	548.570	0.049	40	0		KCABML
O=P1([O-])O[C@@H]2[C@H](OP(=O)([O-])O1)[C@@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]1OP(=O)([O-])O[P@@](=O)([O-])O[C@H]21	ZINC000253637382	572301897	/nfs/dbraw/zinc/30/18/97/572301897.db2.gz	HEDKSUBRULAYNO-JMVOWJSSSA-N	-6	1	605.985	0.004	40	0	investigational	KCABML
O=P1([O-])O[C@@H]2[C@H](OP(=O)([O-])O1)[C@@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]1OP(=O)([O-])O[P@](=O)([O-])O[C@H]21	ZINC000253637382	572301896	/nfs/dbraw/zinc/30/18/96/572301896.db2.gz	HEDKSUBRULAYNO-JMVOWJSSSA-N	-6	1	605.985	0.004	40	0	investigational	KCABML
O=P1([O-])O[C@@H]2[C@H](OP(=O)([O-])O1)[C@@H]1OP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]1O[P@](=O)([O-])OP(=O)([O-])O[C@H]21	ZINC000253637382	572301895	/nfs/dbraw/zinc/30/18/95/572301895.db2.gz	HEDKSUBRULAYNO-JMVOWJSSSA-N	-6	1	605.985	0.004	40	0	investigational	KCABML
CC(C)c1ccc(C[C@@H](C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000582469087	1066243143	/nfs/dbraw/zinc/24/31/43/1066243143.db2.gz	WEURBRORPBKXHZ-IBGZPJMESA-N	-4	1	525.555	0.050	40	0		KCABML
CC(C)c1ccc(C[C@H](C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000582469088	1066243503	/nfs/dbraw/zinc/24/35/03/1066243503.db2.gz	WEURBRORPBKXHZ-LJQANCHMSA-N	-4	1	525.555	0.050	40	0		KCABML
CC(C)(C)c1ccc(C[C@@H](C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000582469089	1066243263	/nfs/dbraw/zinc/24/32/63/1066243263.db2.gz	XYZOIVHMZPIYCF-IBGZPJMESA-N	-4	1	539.582	0.224	40	0		KCABML
CC(C)(C)c1ccc(C[C@H](C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000582469090	1066243236	/nfs/dbraw/zinc/24/32/36/1066243236.db2.gz	XYZOIVHMZPIYCF-LJQANCHMSA-N	-4	1	539.582	0.224	40	0		KCABML
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C(=O)[O-])C(=O)[O-])C(N)=O	ZINC000644163875	1066281471	/nfs/dbraw/zinc/28/14/71/1066281471.db2.gz	LGMMDAPIRCSNCB-RVFVQDDPSA-N	-2	1	689.191	0.802	40	0		KCABML
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CC(C(=O)[O-])C(=O)[O-])C(N)=O	ZINC000644163876	1066281529	/nfs/dbraw/zinc/28/15/29/1066281529.db2.gz	LGMMDAPIRCSNCB-WUEDSLEZSA-N	-2	1	689.191	0.802	40	0		KCABML
O=c1nc(NOCCCc2ccccc2)ccn1[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC001529028400	1066287267	/nfs/dbraw/zinc/28/72/67/1066287267.db2.gz	FAYLMQPZASAIOS-HJWJTTGWSA-N	-3	1	617.334	0.182	40	0		KCABML
O=c1nc(NOCCCc2ccccc2)ccn1[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC001529028400	1066287257	/nfs/dbraw/zinc/28/72/57/1066287257.db2.gz	FAYLMQPZASAIOS-HJWJTTGWSA-N	-3	1	617.334	0.182	40	0		KCABML