smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)CCNC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)COCC(=O)[O-]	ZINC000004221728	526871083	/nfs/dbraw/zinc/87/10/83/526871083.db2.gz	KFGZELRBJMYHPL-RYUDHWBXSA-N	-2	3	476.533	-1.521	40	0	biogenic,in-vitro	JAABHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004533848	194391769	/nfs/dbraw/zinc/39/17/69/194391769.db2.gz	OZRFYUJEXYKQDV-XAMCCFCMSA-N	-5	3	478.367	-4.249	40	0		JAABHL
C[C@H]([C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O)[C@H](O)c1ccc([O-])cn1	ZINC000008652470	526029882	/nfs/dbraw/zinc/02/98/82/526029882.db2.gz	PGBYIOPFOJDENC-SOMBPVFTSA-N	-2	3	481.462	-3.297	40	0		JAABHL
C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O)[C@H](O)c1ccc([O-])cn1	ZINC000008652471	526023364	/nfs/dbraw/zinc/02/33/64/526023364.db2.gz	PGBYIOPFOJDENC-DLWBXHEDSA-N	-2	3	481.462	-3.297	40	0		JAABHL
C[C@@H]([C@@H](O)c1ccc([O-])cn1)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O	ZINC000008652472	526019662	/nfs/dbraw/zinc/01/96/62/526019662.db2.gz	PGBYIOPFOJDENC-UVFQNZHJSA-N	-2	3	481.462	-3.297	40	0		JAABHL
C[C@H]([C@@H](O)c1ccc([O-])cn1)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](N2C=CC(=O)NC2)[C@@H](O)[C@H]1O	ZINC000008652473	526020622	/nfs/dbraw/zinc/02/06/22/526020622.db2.gz	PGBYIOPFOJDENC-MOQAFJMISA-N	-2	3	481.462	-3.297	40	0		JAABHL
CN1CN([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[n-]c(=O)c21	ZINC000013548083	555490217	/nfs/dbraw/zinc/49/02/17/555490217.db2.gz	QQODJOAVWUWVHJ-KQYNXXCUSA-N	-4	3	459.245	-2.761	40	0	in-vivo	JAABHL
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000015721332	555955480	/nfs/dbraw/zinc/95/54/80/555955480.db2.gz	PQZUTQBEOFBSLP-KKUMJFAQSA-N	-2	3	484.531	-1.340	40	0		JAABHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(-n4c(O)c5[n-][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000018031886	556277927	/nfs/dbraw/zinc/27/79/27/556277927.db2.gz	WDGSWORCGOXPFX-MQYQWHSLSA-N	-4	3	496.436	-1.553	40	0		JAABHL
NOCC(=O)Nc1ccc(C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022048655	555866337	/nfs/dbraw/zinc/86/63/37/555866337.db2.gz	RPTLUFBTKFEJOF-AWEZNQCLSA-N	-4	3	470.435	-1.631	40	0	in-vitro	JAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)NC(CO)(CO)CO	ZINC000022942285	555992798	/nfs/dbraw/zinc/99/27/98/555992798.db2.gz	NXGPUNHROXHXDI-UHFFFAOYSA-N	-4	3	496.470	-4.937	40	0		JAABHL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2N)c(=O)n1	ZINC000058633440	1067548404	/nfs/dbraw/zinc/54/84/04/1067548404.db2.gz	WNVZQYHBHSLUHJ-XVFCMESISA-N	-4	3	482.172	-2.246	40	0	in-vitro	JAABHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2F)cc1I	ZINC000077292553	569705606	/nfs/dbraw/zinc/70/56/06/569705606.db2.gz	PLIRJOIEMCOPIZ-MNCSTQPFSA-N	-3	3	452.069	-1.153	40	0	in-vitro	JAABHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2F)cc1I	ZINC000077292555	569705659	/nfs/dbraw/zinc/70/56/59/569705659.db2.gz	PLIRJOIEMCOPIZ-FZGKIIIMSA-N	-3	3	452.069	-1.153	40	0	in-vitro	JAABHL
N[C@@H]1[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000078695900	1067552359	/nfs/dbraw/zinc/55/23/59/1067552359.db2.gz	RJZLOYMABJJGTA-IHBLQFBFSA-N	-4	3	483.156	-2.535	40	0		JAABHL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2N)c(=O)n1	ZINC000081982895	1067552262	/nfs/dbraw/zinc/55/22/62/1067552262.db2.gz	WNVZQYHBHSLUHJ-PXBUCIJWSA-N	-4	3	482.172	-2.246	40	0		JAABHL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2N)c(=O)n1	ZINC000081982899	1067552403	/nfs/dbraw/zinc/55/24/03/1067552403.db2.gz	WNVZQYHBHSLUHJ-CCXZUQQUSA-N	-4	3	482.172	-2.246	40	0		JAABHL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2N)c(=O)n1	ZINC000081982903	1067552677	/nfs/dbraw/zinc/55/26/77/1067552677.db2.gz	WNVZQYHBHSLUHJ-YDKYIBAVSA-N	-4	3	482.172	-2.246	40	0		JAABHL
CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(-n4c(O)c5[n-][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000101093364	569782265	/nfs/dbraw/zinc/78/22/65/569782265.db2.gz	WDGSWORCGOXPFX-CRWXNKLISA-N	-4	3	496.436	-1.553	40	0		JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729405	569871550	/nfs/dbraw/zinc/87/15/50/569871550.db2.gz	ZZZRUAITSXLWBH-HFJCBVEWSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729405	569871549	/nfs/dbraw/zinc/87/15/49/569871549.db2.gz	ZZZRUAITSXLWBH-HFJCBVEWSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729406	569871555	/nfs/dbraw/zinc/87/15/55/569871555.db2.gz	ZZZRUAITSXLWBH-HBRHSWFQSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729406	569871554	/nfs/dbraw/zinc/87/15/54/569871554.db2.gz	ZZZRUAITSXLWBH-HBRHSWFQSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729407	569871568	/nfs/dbraw/zinc/87/15/68/569871568.db2.gz	ZZZRUAITSXLWBH-NOHUXHDNSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729407	569871567	/nfs/dbraw/zinc/87/15/67/569871567.db2.gz	ZZZRUAITSXLWBH-NOHUXHDNSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729408	569871538	/nfs/dbraw/zinc/87/15/38/569871538.db2.gz	ZZZRUAITSXLWBH-JWWRETGWSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000169729408	569871537	/nfs/dbraw/zinc/87/15/37/569871537.db2.gz	ZZZRUAITSXLWBH-JWWRETGWSA-N	-2	3	457.483	-1.067	40	0	in-vitro	JAABHL
Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000214616283	569876829	/nfs/dbraw/zinc/87/68/29/569876829.db2.gz	PEZFHAVVQBLXDV-HKVUECMASA-N	-4	3	481.184	-2.101	40	0		JAABHL
Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000214616387	569876820	/nfs/dbraw/zinc/87/68/20/569876820.db2.gz	PEZFHAVVQBLXDV-VHKYIWFCSA-N	-4	3	481.184	-2.101	40	0		JAABHL
CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000255995203	570106638	/nfs/dbraw/zinc/10/66/38/570106638.db2.gz	PQZUTQBEOFBSLP-SOUVJXGZSA-N	-2	3	484.531	-1.340	40	0		JAABHL
N[C@@H]1CCN([C@H]2O[C@@H](COP(=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)C(=O)N1	ZINC000584578731	1067025607	/nfs/dbraw/zinc/02/56/07/1067025607.db2.gz	NUENCFFZDLZUDW-WXUMCUSRSA-N	-4	3	487.188	-2.524	40	0		JAABHL
N[C@@H]1CCN([C@H]2O[C@@H](COP(=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)C(=O)N1	ZINC000584578731	1067025589	/nfs/dbraw/zinc/02/55/89/1067025589.db2.gz	NUENCFFZDLZUDW-WXUMCUSRSA-N	-4	3	487.188	-2.524	40	0		JAABHL
N[C@@H]1CCN([C@H]2O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)C(=O)N1	ZINC000584578731	1067025570	/nfs/dbraw/zinc/02/55/70/1067025570.db2.gz	NUENCFFZDLZUDW-WXUMCUSRSA-N	-4	3	487.188	-2.524	40	0		JAABHL
N[C@@H]1CCN([C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)C(=O)N1	ZINC000584578731	1067025555	/nfs/dbraw/zinc/02/55/55/1067025555.db2.gz	NUENCFFZDLZUDW-WXUMCUSRSA-N	-4	3	487.188	-2.524	40	0		JAABHL