smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904263	182063781	/nfs/dbraw/zinc/06/37/81/182063781.db2.gz	KLIHUNNXAGUDHB-QBQSQJOESA-N	-1	0	324.427	2.715	10	10		DFCERM
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccco2)C1=O	ZINC000005903414	425624526	/nfs/dbraw/zinc/62/45/26/425624526.db2.gz	ADPKBBDKAZAPRT-RAXLEYEMSA-N	-1	0	310.309	2.508	10	10		DFCERM
COc1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1N	ZINC000575732351	430098408	/nfs/dbraw/zinc/09/84/08/430098408.db2.gz	NXJGNDBIAJFSKQ-UHFFFAOYSA-N	-1	0	307.331	2.940	10	10		DFCERM
CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1ccc(O)cc1	ZINC000100147447	281699990	/nfs/dbraw/zinc/69/99/90/281699990.db2.gz	JWHGXMAVIMEDSS-MHWRWJLKSA-N	-1	0	322.320	2.897	10	10		DFCERM
Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1	ZINC000096330637	193613271	/nfs/dbraw/zinc/61/32/71/193613271.db2.gz	JJCQAYXHIMEVQG-CCEZHUSRSA-N	-1	0	322.302	2.839	10	10		DFCERM
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[O-]	ZINC000013550073	181860480	/nfs/dbraw/zinc/86/04/80/181860480.db2.gz	BJLVTCSVKYHAAE-JTQLQIEISA-N	-1	0	321.320	2.642	10	10		DFCERM
COc1ccc(-c2coc3c(O)c([O-])c(OC)cc3c2=O)cc1	ZINC000014759301	560225617	/nfs/dbraw/zinc/22/56/17/560225617.db2.gz	BSXFDHHTXOAUGB-UHFFFAOYSA-N	-1	0	314.293	2.888	10	10	in-vitro	DFCERM
CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904300	182064001	/nfs/dbraw/zinc/06/40/01/182064001.db2.gz	FMXKGRFSWOXDBG-IGISWIECSA-N	-1	0	324.427	2.715	10	10		DFCERM
COc1ccc(-c2cc(=O)c3ccc([O-])c(O)c3o2)cc1OC	ZINC000013586381	425756408	/nfs/dbraw/zinc/75/64/08/425756408.db2.gz	XVNXPCHSBDFEMH-UHFFFAOYSA-N	-1	0	314.293	2.888	10	10		DFCERM
C[C@@H](O)CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000100235871	426481375	/nfs/dbraw/zinc/48/13/75/426481375.db2.gz	PPJYQSFRNGSEBH-CQSZACIVSA-N	-1	0	324.380	2.759	10	10	in-vitro	DFCERM
C[C@H](NO)c1cc(Br)cc(Br)c1[O-]	ZINC000238428337	398378317	/nfs/dbraw/zinc/37/83/17/398378317.db2.gz	WIIWGHCBWJQMTC-BYPYZUCNSA-N	-1	0	310.973	2.957	10	10		DFCERM
CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1	ZINC000254833539	202907081	/nfs/dbraw/zinc/90/70/81/202907081.db2.gz	IJRDGBXYKHGECN-OAHLLOKOSA-N	-1	0	321.340	2.635	10	10		DFCERM
Cc1cc(C(=O)NC2(C(=O)[O-])CC2)c(C)n1-c1ccccc1C	ZINC000191075186	334966423	/nfs/dbraw/zinc/96/64/23/334966423.db2.gz	OMLIIEXYLQVMCU-UHFFFAOYSA-N	-1	0	312.369	2.750	10	10		DFCERM
CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000005901677	425624600	/nfs/dbraw/zinc/62/46/00/425624600.db2.gz	RZJFYRHDBAATJW-GTUWVTDSSA-N	-1	0	313.425	2.813	10	10		DFCERM
Cc1cc(C(=O)NC[C@@H](C)CC(=O)[O-])c(C)n1-c1ccccc1	ZINC000262170206	337615712	/nfs/dbraw/zinc/61/57/12/337615712.db2.gz	DWOFBEFZVRWURU-LBPRGKRZSA-N	-1	0	314.385	2.935	10	10		DFCERM
CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S	ZINC000016904496	182063916	/nfs/dbraw/zinc/06/39/16/182063916.db2.gz	UWKXBDFHUTUQOT-UBYNWHESSA-N	-1	0	322.411	2.536	10	10		DFCERM
CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C)o2)SC1=S	ZINC000019891121	182160696	/nfs/dbraw/zinc/16/06/96/182160696.db2.gz	RNZOGUSKUZFKOY-LKJZUNMESA-N	-1	0	311.384	2.652	10	10		DFCERM
CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000005901183	286747093	/nfs/dbraw/zinc/74/70/93/286747093.db2.gz	RZJFYRHDBAATJW-CYXIBPNKSA-N	-1	0	313.425	2.813	10	10		DFCERM
Cc1cc(C(=O)NC[C@H](C)CC(=O)[O-])c(C)n1-c1ccccc1	ZINC000262170200	337615733	/nfs/dbraw/zinc/61/57/33/337615733.db2.gz	DWOFBEFZVRWURU-GFCCVEGCSA-N	-1	0	314.385	2.935	10	10		DFCERM
COc1ccccc1-c1cc(=O)c2c(O)c(O)c([O-])cc2o1	ZINC000090555176	185303233	/nfs/dbraw/zinc/30/32/33/185303233.db2.gz	OHWUYMZEFLQFQB-UHFFFAOYSA-N	-1	0	300.266	2.585	10	10		DFCERM
CC(C)N1C(=O)/C(=C/c2ccccc2C(=O)[O-])SC1=S	ZINC000006376253	181334850	/nfs/dbraw/zinc/33/48/50/181334850.db2.gz	BWDFELWUGCCPTJ-XFFZJAGNSA-N	-1	0	307.396	2.994	10	10		DFCERM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc2ccccc21	ZINC000254036037	427219673	/nfs/dbraw/zinc/21/96/73/427219673.db2.gz	VJVRYOOYEZERJD-ZDUSSCGKSA-N	-1	0	311.370	2.754	10	10		DFCERM
CC(=O)NC1=NC(=O)C(=CNc2ccc3ccccc3c2)S1	ZINC000618255206	399054116	/nfs/dbraw/zinc/05/41/16/399054116.db2.gz	RLQIJLCCRPKWJS-ZROIWOOFSA-N	-1	0	311.366	2.859	10	10		DFCERM
CC(=O)NC1=NC(=O)C(=CNc2cccc3ccccc32)S1	ZINC000618255297	399054274	/nfs/dbraw/zinc/05/42/74/399054274.db2.gz	VVEOZDUKBSJJTH-ZROIWOOFSA-N	-1	0	311.366	2.859	10	10		DFCERM
CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904303	182063560	/nfs/dbraw/zinc/06/35/60/182063560.db2.gz	FMXKGRFSWOXDBG-SMULGIRPSA-N	-1	0	324.427	2.715	10	10		DFCERM
CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904264	182063989	/nfs/dbraw/zinc/06/39/89/182063989.db2.gz	KLIHUNNXAGUDHB-PAKSIRSJSA-N	-1	0	324.427	2.715	10	10		DFCERM
COc1ccc(-c2cc(=O)c3ccc([O-])c(O)c3o2)cc1O	ZINC000013586383	425756476	/nfs/dbraw/zinc/75/64/76/425756476.db2.gz	UNWMYSLVYRGPMG-UHFFFAOYSA-N	-1	0	300.266	2.585	10	10		DFCERM
CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C)o2)SC1=S	ZINC000019891123	182160778	/nfs/dbraw/zinc/16/07/78/182160778.db2.gz	RNZOGUSKUZFKOY-WPVMNKCKSA-N	-1	0	311.384	2.652	10	10		DFCERM
Cc1cc(C(=O)N[C@H](CF)C(=O)[O-])c(C)n1-c1cccc(C)c1	ZINC000262901883	524146819	/nfs/dbraw/zinc/14/68/19/524146819.db2.gz	IUPLRCZLAGKSGQ-OAHLLOKOSA-N	-1	0	318.348	2.555	10	10		DFCERM
O=c1c(-c2ccc(O)c(O)c2)coc2c(Cl)c([O-])cc(O)c12	ZINC000014924498	560227533	/nfs/dbraw/zinc/22/75/33/560227533.db2.gz	PXEKXMKLPKBART-UHFFFAOYSA-N	-1	0	320.684	2.936	10	10	in-vitro	DFCERM
C[C@@H](NO)c1cc(Br)cc(Br)c1[O-]	ZINC000238409474	398377519	/nfs/dbraw/zinc/37/75/19/398377519.db2.gz	WIIWGHCBWJQMTC-SCSAIBSYSA-N	-1	0	310.973	2.957	10	10		DFCERM
CCN(CC(=O)[O-])C(=O)c1cc(C)n(-c2ccccc2)c1C	ZINC000236976312	202105001	/nfs/dbraw/zinc/10/50/01/202105001.db2.gz	QIQXDIUSOFZEPE-UHFFFAOYSA-N	-1	0	300.358	2.641	10	10		DFCERM
O=C([O-])c1ccccc1NC1=NC(=O)C(=Cc2ccc[nH]2)S1	ZINC000006615606	181361468	/nfs/dbraw/zinc/36/14/68/181361468.db2.gz	HIFBSSPIFJZQNI-WQLSENKSSA-N	-1	0	313.338	2.795	10	10		DFCERM
CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000007262946	425639507	/nfs/dbraw/zinc/63/95/07/425639507.db2.gz	PLTUXBNFODKTIE-SBMLRHLQSA-N	-1	0	311.384	2.734	10	10		DFCERM
Cc1cc(C(=O)NCC(C)(C)C(=O)[O-])c(C)n1-c1ccccc1	ZINC000237578901	332376924	/nfs/dbraw/zinc/37/69/24/332376924.db2.gz	WHOIRXARLDTSTF-UHFFFAOYSA-N	-1	0	314.385	2.935	10	10		DFCERM
Cc1cc(C(=O)N[C@@H](C(=O)[O-])C(C)C)c(C)n1-c1ccccc1	ZINC000236706797	201974703	/nfs/dbraw/zinc/97/47/03/201974703.db2.gz	CUEHKLKDWKKQQB-MRXNPFEDSA-N	-1	0	314.385	2.933	10	10		DFCERM
Cc1cc(O)cc(C)c1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000003120922	180982945	/nfs/dbraw/zinc/98/29/45/180982945.db2.gz	SYLMYUMIZLCYPG-UHFFFAOYSA-N	-1	0	322.342	2.718	10	10		DFCERM
C[C@H](O)CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000100235869	426481715	/nfs/dbraw/zinc/48/17/15/426481715.db2.gz	PPJYQSFRNGSEBH-AWEZNQCLSA-N	-1	0	324.380	2.759	10	10	in-vitro	DFCERM
CCOc1cccc(C(=O)Nc2ccc(O)cc2C(=O)[O-])c1	ZINC000021022922	182261248	/nfs/dbraw/zinc/26/12/48/182261248.db2.gz	VCTQJAGCQQULAC-UHFFFAOYSA-N	-1	0	301.298	2.741	10	10		DFCERM
CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904298	182064015	/nfs/dbraw/zinc/06/40/15/182064015.db2.gz	FMXKGRFSWOXDBG-RWRDUZIXSA-N	-1	0	324.427	2.715	10	10		DFCERM
CN(C)c1ccc(-c2nc3cc(S(=O)(=O)[O-])ccc3[nH]2)cc1	ZINC000004944076	181176983	/nfs/dbraw/zinc/17/69/83/181176983.db2.gz	RWGAJAWKNPTPKY-UHFFFAOYSA-N	-1	0	317.370	2.543	10	10		DFCERM
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccco2)SC1=S	ZINC000007262867	181449809	/nfs/dbraw/zinc/44/98/09/181449809.db2.gz	PLTUXBNFODKTIE-CBFJXKFUSA-N	-1	0	311.384	2.734	10	10		DFCERM
O=C([O-])c1cccc(NC2=NC(=O)C(=Cc3ccc[nH]3)S2)c1	ZINC000016904444	182063807	/nfs/dbraw/zinc/06/38/07/182063807.db2.gz	TUOCYYDMPGJRAZ-WQLSENKSSA-N	-1	0	313.338	2.795	10	10		DFCERM
COC(=O)c1sc2c(cnc3cc([N+](=O)[O-])ccc23)c1[O-]	ZINC000053994958	292040932	/nfs/dbraw/zinc/04/09/32/292040932.db2.gz	CDZMWCZXCDWLOL-UHFFFAOYSA-N	-1	0	304.283	2.850	10	10		DFCERM
Cc1ccc(/C=C2\C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)o1	ZINC000001423939	425580892	/nfs/dbraw/zinc/58/08/92/425580892.db2.gz	OJVNYBRDMJQVCM-YRNVUSSQSA-N	-1	0	320.707	2.842	10	10		DFCERM
Cc1cc(C(=O)N(CC(=O)[O-])C2CC2)c(C)n1-c1ccccc1	ZINC000237667220	526230217	/nfs/dbraw/zinc/23/02/17/526230217.db2.gz	PTTCDVOIUCGUGS-UHFFFAOYSA-N	-1	0	312.369	2.783	10	10		DFCERM
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccncc2)SC1=S	ZINC000016904494	182063947	/nfs/dbraw/zinc/06/39/47/182063947.db2.gz	UWKXBDFHUTUQOT-DFYQSJSGSA-N	-1	0	322.411	2.536	10	10		DFCERM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cccc2ccccc21	ZINC000254036034	427219864	/nfs/dbraw/zinc/21/98/64/427219864.db2.gz	VJVRYOOYEZERJD-CYBMUJFWSA-N	-1	0	311.370	2.754	10	10		DFCERM
CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000016904301	182064032	/nfs/dbraw/zinc/06/40/32/182064032.db2.gz	FMXKGRFSWOXDBG-XTEWZZBUSA-N	-1	0	324.427	2.715	10	10		DFCERM
COc1ccc(-c2coc3cc([O-])ccc3c2=O)c(O)c1O	ZINC000003203949	560188881	/nfs/dbraw/zinc/18/88/81/560188881.db2.gz	SMOFGXHPWCTYQD-UHFFFAOYSA-N	-1	0	300.266	2.585	10	10	biogenic,in-vitro	DFCERM