smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@@H]3C2=O)c1	ZINC000005307729	204202175	/nfs/dbraw/zinc/20/21/75/204202175.db2.gz	QNISVIJLYYLWDH-NCOADZHNSA-N	-1	3	366.373	1.604	40	10		FDCBHM
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000019798209	518838440	/nfs/dbraw/zinc/83/84/40/518838440.db2.gz	VULKDOXPKPVHAO-QOIOWGMHSA-N	-1	3	366.373	1.686	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]12	ZINC000102782311	525306200	/nfs/dbraw/zinc/30/62/00/525306200.db2.gz	KENILDLXYYDYKP-FZKCQIBNSA-N	-1	3	370.336	1.435	40	10		FDCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(C)=O)cc2OC(C)=O)S1	ZINC000408917195	570698426	/nfs/dbraw/zinc/69/84/26/570698426.db2.gz	OOAIHHVFJYPJIH-NSIKDUERSA-N	-1	3	362.363	1.644	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@H]3C2=O)cc1	ZINC000102779242	525305456	/nfs/dbraw/zinc/30/54/56/525305456.db2.gz	BLOXRCREZXAHLD-QAETUUGQSA-N	-1	3	366.373	1.604	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000005245547	204199837	/nfs/dbraw/zinc/19/98/37/204199837.db2.gz	XSBFBEVMMWSNMH-WCVJEAGWSA-N	-1	3	352.346	1.296	40	10		FDCBHM
CN1C(=O)C(=Cc2cc(Br)c([O-])cc2O)C(=O)N(C)C1=S	ZINC000059139165	522334456	/nfs/dbraw/zinc/33/44/56/522334456.db2.gz	RSVAPKVRHICCFN-UHFFFAOYSA-N	-1	3	371.212	1.459	40	10		FDCBHM
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@H]3C2=O)c1	ZINC000102781337	525305140	/nfs/dbraw/zinc/30/51/40/525305140.db2.gz	QNISVIJLYYLWDH-QAETUUGQSA-N	-1	3	366.373	1.604	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000035876599	208137658	/nfs/dbraw/zinc/13/76/58/208137658.db2.gz	BLOXRCREZXAHLD-HZMVEIRTSA-N	-1	3	366.373	1.604	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000013555253	518660219	/nfs/dbraw/zinc/66/02/19/518660219.db2.gz	XSBFBEVMMWSNMH-JJXSEGSLSA-N	-1	3	352.346	1.296	40	10		FDCBHM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000019798208	518838106	/nfs/dbraw/zinc/83/81/06/518838106.db2.gz	VULKDOXPKPVHAO-KSVNGYGVSA-N	-1	3	366.373	1.686	40	10		FDCBHM
CC(C)C(=O)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3[O-])C2)C1	ZINC000604381951	553870772	/nfs/dbraw/zinc/87/07/72/553870772.db2.gz	WLZITMFQRKXDMV-QGZVFWFLSA-N	-1	3	359.470	1.146	40	10	biogenic,in-vitro	FDCBHM
O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000005245553	207088619	/nfs/dbraw/zinc/08/86/19/207088619.db2.gz	XSBFBEVMMWSNMH-FPCVCCKLSA-N	-1	3	352.346	1.296	40	10		FDCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NC1CC1	ZINC000112116087	263451587	/nfs/dbraw/zinc/45/15/87/263451587.db2.gz	JVFNEFWMIBCCSI-YBEGLDIGSA-N	-1	3	358.354	1.887	40	10		FDCBHM
CN(C)c1ccc(CN2CCc3c(nc(N4CCOCC4)[n-]c3=O)C2)cc1	ZINC000019584983	518821490	/nfs/dbraw/zinc/82/14/90/518821490.db2.gz	QOCCIBGZNJUPPF-UHFFFAOYSA-N	-1	3	369.469	1.643	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21	ZINC000102782306	525305733	/nfs/dbraw/zinc/30/57/33/525305733.db2.gz	KENILDLXYYDYKP-UGUYLWEFSA-N	-1	3	370.336	1.435	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000013556983	220073661	/nfs/dbraw/zinc/07/36/61/220073661.db2.gz	NRVUKFSIEGMACV-JONQDZQNSA-N	-1	3	370.336	1.435	40	10		FDCBHM
Cc1cccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)c1	ZINC000035895280	519612941	/nfs/dbraw/zinc/61/29/41/519612941.db2.gz	QNISVIJLYYLWDH-HZMVEIRTSA-N	-1	3	366.373	1.604	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@H]3C(=O)[O-])cc1	ZINC000005246705	263339752	/nfs/dbraw/zinc/33/97/52/263339752.db2.gz	BLOXRCREZXAHLD-VQHPVUNQSA-N	-1	3	366.373	1.604	40	10		FDCBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC#N	ZINC000012285346	518602730	/nfs/dbraw/zinc/60/27/30/518602730.db2.gz	PQWAOATXVFCFPV-ZROIWOOFSA-N	-1	3	355.379	1.907	40	10		FDCBHM
COc1ccc(N2CCN(C(=O)Cc3c(C)nc(C)[n-]c3=O)CC2)cc1	ZINC000019937485	518841015	/nfs/dbraw/zinc/84/10/15/518841015.db2.gz	OMXJCVDVVDLKRB-UHFFFAOYSA-N	-1	3	356.426	1.287	40	10		FDCBHM
CC(=O)C1[C@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=O)N[C@]1(O)C(F)(F)F	ZINC000036056790	519615234	/nfs/dbraw/zinc/61/52/34/519615234.db2.gz	WTHPTSFYYHZJHZ-JBLDHEPKSA-N	-1	3	363.248	1.110	40	10		FDCBHM
Cc1cccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)c1	ZINC000013557047	211038764	/nfs/dbraw/zinc/03/87/64/211038764.db2.gz	QNISVIJLYYLWDH-YVSFHVDLSA-N	-1	3	366.373	1.604	40	10		FDCBHM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)C[C@H](C)O1	ZINC000012184566	518594135	/nfs/dbraw/zinc/59/41/35/518594135.db2.gz	VAFDDAVXLLOQIF-OKILXGFUSA-N	-1	3	370.453	1.647	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)[O-])[NH2+][C@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000102779237	525304983	/nfs/dbraw/zinc/30/49/83/525304983.db2.gz	BLOXRCREZXAHLD-NXOAAHMSSA-N	-1	3	366.373	1.604	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12	ZINC000013557707	220073986	/nfs/dbraw/zinc/07/39/86/220073986.db2.gz	KENILDLXYYDYKP-VGWMRTNUSA-N	-1	3	370.336	1.435	40	10		FDCBHM
CC(=O)C1[C@@H](c2cc([N+](=O)[O-])ccc2[O-])NC(=O)N[C@]1(O)C(F)(F)F	ZINC000036056792	519614810	/nfs/dbraw/zinc/61/48/10/519614810.db2.gz	WTHPTSFYYHZJHZ-HOSYDEDBSA-N	-1	3	363.248	1.110	40	10		FDCBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000020547407	220332663	/nfs/dbraw/zinc/33/26/63/220332663.db2.gz	NRVUKFSIEGMACV-YHUYYLMFSA-N	-1	3	370.336	1.435	40	10		FDCBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000005307314	518339697	/nfs/dbraw/zinc/33/96/97/518339697.db2.gz	NRVUKFSIEGMACV-FXUDXRNXSA-N	-1	3	370.336	1.435	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4[O-])[C@H]3C2=O)cc1	ZINC000013555539	220073496	/nfs/dbraw/zinc/07/34/96/220073496.db2.gz	BLOXRCREZXAHLD-YVSFHVDLSA-N	-1	3	366.373	1.604	40	10		FDCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)S1	ZINC000408917159	570698311	/nfs/dbraw/zinc/69/83/11/570698311.db2.gz	OAKAHDUBRVZJNK-AUWJEWJLSA-N	-1	3	362.363	1.644	40	10		FDCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCC(N)=O)S1	ZINC000006293697	518367372	/nfs/dbraw/zinc/36/73/72/518367372.db2.gz	WEDQLXXIMKAVFK-WZUFQYTHSA-N	-1	3	353.787	1.311	40	10		FDCBHM
Cc1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@H]3C2=O)c1	ZINC000102781334	525304868	/nfs/dbraw/zinc/30/48/68/525304868.db2.gz	QNISVIJLYYLWDH-QZWWFDLISA-N	-1	3	366.373	1.604	40	10		FDCBHM
CN1C(=O)C(=Cc2cc(Br)ccc2[O-])C(=O)N(C)C1=S	ZINC000059140037	263416823	/nfs/dbraw/zinc/41/68/23/263416823.db2.gz	XCMIRGSOKZHVEN-UHFFFAOYSA-N	-1	3	355.213	1.753	40	10		FDCBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12	ZINC000005323744	204203806	/nfs/dbraw/zinc/20/38/06/204203806.db2.gz	KENILDLXYYDYKP-FXUDXRNXSA-N	-1	3	370.336	1.435	40	10		FDCBHM
NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1	ZINC000223297851	537522509	/nfs/dbraw/zinc/52/25/09/537522509.db2.gz	YRUAIQSAYLTWLX-UHFFFAOYSA-N	-1	3	350.352	1.080	40	10		FDCBHM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000004342490	204134742	/nfs/dbraw/zinc/13/47/42/204134742.db2.gz	VULKDOXPKPVHAO-ZKNHNOBHSA-N	-1	3	366.373	1.686	40	10		FDCBHM
Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1	ZINC000049740593	522860032	/nfs/dbraw/zinc/86/00/32/522860032.db2.gz	ITIJNMSNHDRZRU-UHFFFAOYSA-N	-1	3	351.428	1.607	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000013556981	206304736	/nfs/dbraw/zinc/30/47/36/206304736.db2.gz	NRVUKFSIEGMACV-VGWMRTNUSA-N	-1	3	370.336	1.435	40	10		FDCBHM
N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(N3CCOCC3)=NN21	ZINC000041084499	519645332	/nfs/dbraw/zinc/64/53/32/519645332.db2.gz	VUOOPANZSDMMRP-NAXSCAEVSA-N	-1	3	357.395	1.301	40	10		FDCBHM
Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2[O-])[NH2+][C@@H]3C(=O)[O-])c1	ZINC000005307734	207093361	/nfs/dbraw/zinc/09/33/61/207093361.db2.gz	QNISVIJLYYLWDH-VQHPVUNQSA-N	-1	3	366.373	1.604	40	10		FDCBHM
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000004342491	207015914	/nfs/dbraw/zinc/01/59/14/207015914.db2.gz	VULKDOXPKPVHAO-ULMVMLMRSA-N	-1	3	366.373	1.686	40	10		FDCBHM
Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4[O-])[NH2+][C@H](C(=O)[O-])[C@@H]3C2=O)cc1	ZINC000005246700	207090419	/nfs/dbraw/zinc/09/04/19/207090419.db2.gz	BLOXRCREZXAHLD-NCOADZHNSA-N	-1	3	366.373	1.604	40	10		FDCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Cl)c2)S1	ZINC000033775646	519589714	/nfs/dbraw/zinc/58/97/14/519589714.db2.gz	ITHUGRAANVJNFU-WZUFQYTHSA-N	-1	3	353.787	1.311	40	10		FDCBHM
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12	ZINC000020547956	518853151	/nfs/dbraw/zinc/85/31/51/518853151.db2.gz	KENILDLXYYDYKP-YHUYYLMFSA-N	-1	3	370.336	1.435	40	10		FDCBHM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1	ZINC000223277874	568633766	/nfs/dbraw/zinc/63/37/66/568633766.db2.gz	JHXXYIJHBVMEMT-UHFFFAOYSA-N	-1	3	364.379	1.341	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000013555248	211039477	/nfs/dbraw/zinc/03/94/77/211039477.db2.gz	XSBFBEVMMWSNMH-FZKCQIBNSA-N	-1	3	352.346	1.296	40	10		FDCBHM
COc1ccc(CN2CCc3c(=O)[n-]c(N4CCCC4)nc3C2)c(O)c1	ZINC000012182539	518594844	/nfs/dbraw/zinc/59/48/44/518594844.db2.gz	PUZSGKYOXSJJCG-UHFFFAOYSA-N	-1	3	356.426	1.643	40	10		FDCBHM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2O)C3)C[C@H](C)O1	ZINC000072347233	522222306	/nfs/dbraw/zinc/22/23/06/522222306.db2.gz	VAFDDAVXLLOQIF-KBPBESRZSA-N	-1	3	370.453	1.647	40	10		FDCBHM
Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccc(N2CCN(C)CC2)cc1	ZINC000049740715	522860172	/nfs/dbraw/zinc/86/01/72/522860172.db2.gz	NZZPETHFHMIZAW-UHFFFAOYSA-N	-1	3	364.471	1.522	40	10		FDCBHM
CCCc1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1O	ZINC000031670203	519454042	/nfs/dbraw/zinc/45/40/42/519454042.db2.gz	RJWDABRQZKGBHL-UHFFFAOYSA-N	-1	3	350.459	1.715	40	10		FDCBHM
COc1ccc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)c([O-])c1	ZINC000012222587	518598265	/nfs/dbraw/zinc/59/82/65/518598265.db2.gz	ZCGJRZJCXXRNEJ-UHFFFAOYSA-N	-1	3	355.442	1.932	40	10		FDCBHM
O=c1[n-]c(N2CCCCC2)nc2c1CCN(Cc1ccc(O)c(O)c1)C2	ZINC000013566324	518660148	/nfs/dbraw/zinc/66/01/48/518660148.db2.gz	DVKZYINZLAESNK-UHFFFAOYSA-N	-1	3	356.426	1.730	40	10		FDCBHM
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21	ZINC000102782304	525306135	/nfs/dbraw/zinc/30/61/35/525306135.db2.gz	KENILDLXYYDYKP-WCVJEAGWSA-N	-1	3	370.336	1.435	40	10		FDCBHM
[O-]c1ccccc1CNC1(Cc2cc(CN3CCOCC3)on2)COC1	ZINC000067898412	221302262	/nfs/dbraw/zinc/30/22/62/221302262.db2.gz	ZLVZKQLHWVJZJN-UHFFFAOYSA-N	-1	3	359.426	1.314	40	10	biogenic,in-vitro	FDCBHM