smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OCCN(CCO)c1ncc2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1	ZINC000000538030	132228742	/nfs/dbraw/zinc/22/87/42/132228742.db2.gz	FOYWNSCCNCUEPU-UHFFFAOYSA-N	0	0	421.502	-1.008	10	0	in-man	HAAERN
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000003811390	569254811	/nfs/dbraw/zinc/25/48/11/569254811.db2.gz	IMIVWAUMTAIVPJ-XUXIUFHCSA-N	0	0	402.492	-1.043	10	0		HAAERN
COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C2)C(N)=O)cc1	ZINC000003839678	291157315	/nfs/dbraw/zinc/15/73/15/291157315.db2.gz	IRSWYQVPCMHTQR-DBDOFBCQSA-N	0	0	409.439	-2.041	10	0		HAAERN
COCC(=O)N1CCN(C(C)=O)C[C@@H]1C(=O)N[C@H](Cc1cccnc1)C(=O)OC	ZINC000003842163	291156678	/nfs/dbraw/zinc/15/66/78/291156678.db2.gz	FOVBNHIBIBYHAM-HZPDHXFCSA-N	0	0	406.439	-1.012	10	0		HAAERN
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(C)=O	ZINC000004147952	291156681	/nfs/dbraw/zinc/15/66/81/291156681.db2.gz	VLZULVQHHCWPOT-CABCVRRESA-N	0	0	412.468	-1.226	10	0		HAAERN
COCC(=O)N1CCN(C(=O)c2cncnc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000005415602	291156682	/nfs/dbraw/zinc/15/66/82/291156682.db2.gz	QBVLNTKAVSPZLD-UONOGXRCSA-N	0	0	404.427	-1.829	10	0		HAAERN
CC(C)NC(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000008299449	291152907	/nfs/dbraw/zinc/15/29/07/291152907.db2.gz	UYUADJYIIXHWHJ-GJZGRUSLSA-N	0	0	424.502	-1.062	10	0		HAAERN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O	ZINC000008445721	560209127	/nfs/dbraw/zinc/20/91/27/560209127.db2.gz	PSTHWEAXBIXPRZ-LGMONBIRSA-N	0	0	420.367	-3.088	10	0	in-vitro	HAAERN
COCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O	ZINC000008624545	291156677	/nfs/dbraw/zinc/15/66/77/291156677.db2.gz	OWGBNYMUOFPRCF-ACZWYYKOSA-N	0	0	407.467	-1.023	10	0	biogenic	HAAERN
CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)[C@H](O)[C@@H]1O	ZINC000012603440	132364953	/nfs/dbraw/zinc/36/49/53/132364953.db2.gz	KVLHKWKBOXQKRI-HDEZJCGLSA-N	0	0	422.486	-1.288	10	0	biogenic	HAAERN
O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCOCC1	ZINC000012603780	291160372	/nfs/dbraw/zinc/16/03/72/291160372.db2.gz	JLFGCVYVVZOXNX-HDEZJCGLSA-N	0	0	400.453	-1.297	10	0	biogenic	HAAERN
CN1CC[C@H](CC(=O)N[C@@H]2C=C[C@H](n3ccc(N)nc3=O)O[C@@H]2C(=O)[O-])NC1=[NH2+]	ZINC000013431107	560216682	/nfs/dbraw/zinc/21/66/82/560216682.db2.gz	NXYZPLILSHUEBR-MHWZDGSBSA-N	0	0	405.415	-1.743	10	0	in-vitro	HAAERN
CN(CC[C@H]([NH3+])CC(=O)N[C@@H]1C=C[C@@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+]	ZINC000013545927	569053292	/nfs/dbraw/zinc/05/32/92/569053292.db2.gz	CXNPLSGKWMLZPZ-DJBIQUGXSA-N	0	0	422.446	-2.219	10	0		HAAERN
CCOC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)c1	ZINC000013818926	558596397	/nfs/dbraw/zinc/59/63/97/558596397.db2.gz	ZPVLTIXYQGANFL-IDTAVKCVSA-N	0	0	405.371	-1.618	10	0	in-vitro	HAAERN
COCC(=O)N1CCN(C(=O)N2CCOCC2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	ZINC000015709537	291156676	/nfs/dbraw/zinc/15/66/76/291156676.db2.gz	FUJHZXQLICKQBO-KBPBESRZSA-N	0	0	411.459	-2.007	10	0		HAAERN
[NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000015721327	568976687	/nfs/dbraw/zinc/97/66/87/568976687.db2.gz	XCGXUKBVSBWLPJ-GUBZILKMSA-N	0	0	405.408	-3.920	10	0		HAAERN
CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000015721760	568977570	/nfs/dbraw/zinc/97/75/70/568977570.db2.gz	URWOXYLAOMHRQJ-NSHDSACASA-N	0	0	417.463	-1.558	10	0		HAAERN
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1NC(N)=S	ZINC000032107325	568442221	/nfs/dbraw/zinc/44/22/21/568442221.db2.gz	UBTGVQMROHACEQ-KSTCHIGDSA-N	0	0	405.429	-1.524	10	0		HAAERN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC[C@H](NC(C)=O)[C@H]1O	ZINC000033821427	559248059	/nfs/dbraw/zinc/24/80/59/559248059.db2.gz	JHPFQHGUNGJQIZ-VLWZLFBZSA-N	0	0	408.404	-4.428	10	0	in-vitro	HAAERN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000034914293	569292760	/nfs/dbraw/zinc/29/27/60/569292760.db2.gz	SEFVRKXJJPMVHQ-JGVFFNPUSA-N	0	0	403.396	-4.356	10	0		HAAERN
NC(=[NH2+])NCCC[C@@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000034914294	569292754	/nfs/dbraw/zinc/29/27/54/569292754.db2.gz	SEFVRKXJJPMVHQ-HTQZYQBOSA-N	0	0	403.396	-4.356	10	0		HAAERN
COC(=O)[C@@]1(OCc2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000077270020	569391246	/nfs/dbraw/zinc/39/12/46/569391246.db2.gz	RBYASKWXZPHFPT-DWYCWXKBSA-N	0	0	413.423	-1.559	10	0	in-vitro	HAAERN
CC(=O)OC[C@H]1O[C@@H](OC(CO)CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077293111	568924230	/nfs/dbraw/zinc/92/42/30/568924230.db2.gz	XZWUDSNITUMJJW-NQNKBUKLSA-N	0	0	422.383	-1.561	10	0	in-vitro	HAAERN
C[C@H]1[C@@H]2C[NH+]=C3N[C@H]([C@@H](O)c4cc(=O)[nH]c(=O)[nH]4)C[C@H](C[C@H]1OS(=O)(=O)[O-])N32	ZINC000096347829	559110079	/nfs/dbraw/zinc/11/00/79/559110079.db2.gz	LHJPHMKIGRLKDR-HYFWBKMBSA-N	0	0	415.428	-1.905	10	0		HAAERN
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@]21O	ZINC000098052518	569069268	/nfs/dbraw/zinc/06/92/68/569069268.db2.gz	SQOJOAFXDQDRGF-XRNBDJJBSA-N	0	0	424.402	-1.370	10	0	in-vitro	HAAERN
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O	ZINC000100512834	559136131	/nfs/dbraw/zinc/13/61/31/559136131.db2.gz	SQOJOAFXDQDRGF-ZGSRNPTGSA-N	0	0	424.402	-1.370	10	0	in-vitro	HAAERN
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@]13O[C@@H]4OC(=O)[C@H](O)[C@]45[C@H](C(C)(C)C)[C@H](O)[C@H](OC1=O)[C@]35[C@@H]2O	ZINC000248189776	574420871	/nfs/dbraw/zinc/42/08/71/574420871.db2.gz	KDKROYXEHCYLJQ-BHOSGJMTSA-N	0	0	424.402	-1.514	10	0	endogenous,in-man	HAAERN
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@H]21	ZINC000248189778	571854185	/nfs/dbraw/zinc/85/41/85/571854185.db2.gz	KDKROYXEHCYLJQ-OSFYLDCBSA-N	0	0	424.402	-1.514	10	0	endogenous,in-man	HAAERN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]21O	ZINC000255985612	574421962	/nfs/dbraw/zinc/42/19/62/574421962.db2.gz	LMEHVEUFNRJAAV-FMNHHGNFSA-N	0	0	424.402	-1.370	10	0	endogenous,in-man	HAAERN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@]21O	ZINC000255985613	574421960	/nfs/dbraw/zinc/42/19/60/574421960.db2.gz	LMEHVEUFNRJAAV-IQZAQKSFSA-N	0	0	424.402	-1.370	10	0	endogenous,in-man	HAAERN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O	ZINC000255985614	571856562	/nfs/dbraw/zinc/85/65/62/571856562.db2.gz	LMEHVEUFNRJAAV-JOVZROAKSA-N	0	0	424.402	-1.370	10	0	endogenous,in-man	HAAERN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]21O	ZINC000255985615	571856552	/nfs/dbraw/zinc/85/65/52/571856552.db2.gz	LMEHVEUFNRJAAV-YHKKZPNDSA-N	0	0	424.402	-1.370	10	0	endogenous,in-man	HAAERN
C[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@@]36[C@H](O)C(=O)O[C@@H]6O[C@]4(C(=O)O5)[C@]12O	ZINC000669679240	569070455	/nfs/dbraw/zinc/07/04/55/569070455.db2.gz	SQOJOAFXDQDRGF-CYOOTDGQSA-N	0	0	424.402	-1.370	10	0		HAAERN
C[C@H]1C(=O)O[C@@H]2[C@@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](O)C(=O)O[C@@H]6O[C@]4(C(=O)O5)[C@]12O	ZINC000669679241	569070452	/nfs/dbraw/zinc/07/04/52/569070452.db2.gz	SQOJOAFXDQDRGF-LLBIKKQJSA-N	0	0	424.402	-1.370	10	0		HAAERN