smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSC[S@@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000004742520	483283450	/nfs/dbraw/zinc/28/34/50/483283450.db2.gz	XKLZIVIOZDNKEQ-CLQLPEFOSA-N	-1	3	361.445	-1.069	10	0	in-man	FAAEHM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000006117669	207130808	/nfs/dbraw/zinc/13/08/08/207130808.db2.gz	RZJHOCXJFBBOAY-LCGIIJARSA-N	-1	3	366.370	-1.603	10	0		FAAEHM
CN(C(=O)c1ccc(S(N)(=O)=O)cc1)c1c(N)n(C)c(=O)[n-]c1=O	ZINC000022048918	482597473	/nfs/dbraw/zinc/59/74/73/482597473.db2.gz	WZYBOBQSBKKFQV-UHFFFAOYSA-N	-1	3	353.360	-1.420	10	0	in-vitro	FAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)cc1I	ZINC000022059318	482548093	/nfs/dbraw/zinc/54/80/93/482548093.db2.gz	IPVFGAYTKQKGBM-MNCSTQPFSA-N	-1	3	372.090	-1.270	10	0	in-vitro	FAAEHM
N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028571387	210243458	/nfs/dbraw/zinc/24/34/58/210243458.db2.gz	CNGOEHJCLVCJHN-SRVKXCTJSA-N	-1	3	372.422	-1.132	10	0		FAAEHM
C[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010899	208024383	/nfs/dbraw/zinc/02/43/83/208024383.db2.gz	LEEINPKXKQPCMH-ZPLCTNMYSA-N	-1	3	358.307	-3.928	10	0		FAAEHM
C[C@H](N)C(=O)N(C)[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010917	208023201	/nfs/dbraw/zinc/02/32/01/208023201.db2.gz	FUFUAMIZVBMFET-VSMRLUPASA-N	-1	3	372.334	-3.585	10	0		FAAEHM
CSCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000039823797	208364964	/nfs/dbraw/zinc/36/49/64/208364964.db2.gz	QEDGNYFHLXXIDC-GARJFASQSA-N	-1	3	374.463	-1.107	10	0		FAAEHM
COC(=O)c1ccc([O-])c(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077291885	483707784	/nfs/dbraw/zinc/70/77/84/483707784.db2.gz	LEDWYOZSSVUTIR-QKZHPOIUSA-N	-1	3	358.299	-1.462	10	0	in-vitro	FAAEHM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077292906	571206450	/nfs/dbraw/zinc/20/64/50/571206450.db2.gz	OUEOJKVGJOCAHT-WVCIDPQESA-N	-1	3	366.370	-1.445	10	0	in-vitro	FAAEHM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077292910	571206523	/nfs/dbraw/zinc/20/65/23/571206523.db2.gz	OUEOJKVGJOCAHT-NPCUJANDSA-N	-1	3	366.370	-1.445	10	0	in-vitro	FAAEHM
CN1CCO[C@H](CNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1	ZINC000194621394	483287514	/nfs/dbraw/zinc/28/75/14/483287514.db2.gz	PQMBFZSXOUOKFZ-MRVPVSSYSA-N	-1	3	361.196	-1.254	10	0		FAAEHM
CN1CCO[C@@H](CNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)C1	ZINC000194621409	483288244	/nfs/dbraw/zinc/28/82/44/483288244.db2.gz	PQMBFZSXOUOKFZ-QMMMGPOBSA-N	-1	3	361.196	-1.254	10	0		FAAEHM
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)[N-]S(=O)(=O)C1(C)CC1	ZINC000204336699	482573619	/nfs/dbraw/zinc/57/36/19/482573619.db2.gz	SIWWNSYJXACXHR-YYHMBLRTSA-N	-1	3	357.432	-1.231	10	0		FAAEHM
Cc1nc(CC(=O)NCCN2CCN(S(C)(=O)=O)CC2)c(C)c(=O)[n-]1	ZINC000222934311	658022343	/nfs/dbraw/zinc/02/23/43/658022343.db2.gz	RWJYTXFYGJZODM-UHFFFAOYSA-N	-1	3	371.463	-1.377	10	0		FAAEHM
Cc1c(CC(=O)NCCN2CCN(S(C)(=O)=O)CC2)nc[n-]c1=O	ZINC000222948335	658022232	/nfs/dbraw/zinc/02/22/32/658022232.db2.gz	HURJIUKKWLMZTA-UHFFFAOYSA-N	-1	3	357.436	-1.686	10	0		FAAEHM
CCS(=O)(=O)N1CCN(CCNC(=O)Cc2nc[n-]c(=O)c2C)CC1	ZINC000222948404	658022616	/nfs/dbraw/zinc/02/26/16/658022616.db2.gz	KUAJZPPCRJUKAC-UHFFFAOYSA-N	-1	3	371.463	-1.296	10	0		FAAEHM
COCCS(=O)(=O)N1CCN(C(=O)Cc2nc[n-]c(=O)c2C)CC1	ZINC000222949561	658022324	/nfs/dbraw/zinc/02/23/24/658022324.db2.gz	IQGPNUUZNZNHGP-UHFFFAOYSA-N	-1	3	358.420	-1.259	10	0		FAAEHM
COCCN1C[C@H](C(=O)N2CCO[C@H](CN(C)CC(=O)[O-])C2)CC1=O	ZINC000262905584	482967228	/nfs/dbraw/zinc/96/72/28/482967228.db2.gz	IWIRXLSZCSGXNS-CHWSQXEVSA-N	-1	3	357.407	-1.275	10	0		FAAEHM
COCCN1C[C@H](C(=O)N2CCO[C@@H](CN(C)CC(=O)[O-])C2)CC1=O	ZINC000262905587	482968343	/nfs/dbraw/zinc/96/83/43/482968343.db2.gz	IWIRXLSZCSGXNS-OLZOCXBDSA-N	-1	3	357.407	-1.275	10	0		FAAEHM
COCCN1C[C@@H](C(=O)N2CCO[C@H](CN(C)CC(=O)[O-])C2)CC1=O	ZINC000262905589	482967391	/nfs/dbraw/zinc/96/73/91/482967391.db2.gz	IWIRXLSZCSGXNS-QWHCGFSZSA-N	-1	3	357.407	-1.275	10	0		FAAEHM
COCCN1C[C@@H](C(=O)N2CCO[C@@H](CN(C)CC(=O)[O-])C2)CC1=O	ZINC000262905591	482967639	/nfs/dbraw/zinc/96/76/39/482967639.db2.gz	IWIRXLSZCSGXNS-STQMWFEESA-N	-1	3	357.407	-1.275	10	0		FAAEHM
Cn1c(=O)cc(CN2CCN([C@@]3(C(=O)[O-])CCOC3)CC2)n(C)c1=O	ZINC000886071806	658786047	/nfs/dbraw/zinc/78/60/47/658786047.db2.gz	KVGHVOFJACIRDZ-INIZCTEOSA-N	-1	3	352.391	-1.555	10	0		FAAEHM
Cn1c(=O)cc(CN2CCN([C@]3(C(=O)[O-])CCOC3)CC2)n(C)c1=O	ZINC000886071807	658785841	/nfs/dbraw/zinc/78/58/41/658785841.db2.gz	KVGHVOFJACIRDZ-MRXNPFEDSA-N	-1	3	352.391	-1.555	10	0		FAAEHM