smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](C(=O)N[O-])N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O	ZINC000013491927	201897773	/nfs/dbraw/zinc/89/77/73/201897773.db2.gz	MCVFKNHXPZRVBQ-VLIAUNLRSA-N	-1	3	338.407	2.738	1	30		EFEFHM
COC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)N[O-]	ZINC000029135185	202181221	/nfs/dbraw/zinc/18/12/21/202181221.db2.gz	PDLMEJFFFHKMNV-LPHOPBHVSA-N	-1	3	341.363	2.723	1	30		EFEFHM
CCCC[C@H](C(=O)N[O-])C(=O)N1CCC[C@H]1c1nc2ccccc2o1	ZINC000040393202	202437620	/nfs/dbraw/zinc/43/76/20/202437620.db2.gz	BDPQRVOASIZZQP-OCCSQVGLSA-N	-1	3	345.399	2.803	1	30		EFEFHM
Cc1ccccc1N1CCN(C2=CC(=O)c3cccc([O-])c3C2=O)CC1	ZINC000071281478	203090070	/nfs/dbraw/zinc/09/00/70/203090070.db2.gz	JKLLIWFNOBPUAS-UHFFFAOYSA-N	-1	3	348.402	2.786	1	30		EFEFHM
CN1CCN(c2ccc(/C=C3\Oc4cccc([O-])c4C3=O)cc2)CC1	ZINC000072106773	203163114	/nfs/dbraw/zinc/16/31/14/203163114.db2.gz	GLAXJNUFHXZJBI-AQTBWJFISA-N	-1	3	336.391	2.760	1	30		EFEFHM
COc1ccc([O-])c2c1C(=O)C=C([C@H](CC=C(C)C)OC(C)=O)C2=O	ZINC000049784986	214032407	/nfs/dbraw/zinc/03/24/07/214032407.db2.gz	ZRTAPXYXXAPASQ-HNNXBMFYSA-N	-1	3	344.363	2.994	1	30		EFEFHM
CC(C)C[C@@H](C(=O)N[O-])C(=O)N1CCC(Cc2ccccc2)CC1	ZINC000035269737	213016438	/nfs/dbraw/zinc/01/64/38/213016438.db2.gz	LOEZGUJVZCKNSF-KRWDZBQOSA-N	-1	3	332.444	2.635	1	30		EFEFHM
CCOc1cc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)N[O-])C[C@H]3C2)ccc1OC	ZINC000101184695	219118528	/nfs/dbraw/zinc/11/85/28/219118528.db2.gz	VQJPTRZTNIIIJG-PWUUDFPWSA-N	-1	3	344.411	2.797	1	30		EFEFHM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000103200211	219268266	/nfs/dbraw/zinc/26/82/66/219268266.db2.gz	YEWYQUGWVXMMCD-UHFFFAOYSA-N	-1	3	337.744	2.921	1	30		EFEFHM
O=C1C=C[C@]23Oc4ccc([O-])c5c4[C@](CCC5=O)(Oc4cccc1c42)O3	ZINC000040847028	213393046	/nfs/dbraw/zinc/39/30/46/213393046.db2.gz	NWZQCHXERIECGW-WOJBJXKFSA-N	-1	3	348.310	2.928	1	30		EFEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N1CCC(Cc2ccccc2)CC1	ZINC000035269740	213016476	/nfs/dbraw/zinc/01/64/76/213016476.db2.gz	LOEZGUJVZCKNSF-QGZVFWFLSA-N	-1	3	332.444	2.635	1	30		EFEFHM
CC(=O)C=Cc1c(=O)[n-]cnc1Oc1c(C)cc(C(C)=O)cc1C	ZINC000072177837	216066493	/nfs/dbraw/zinc/06/64/93/216066493.db2.gz	VQNHSRFQHIGXEQ-AATRIKPKSA-N	-1	3	326.352	2.984	1	30		EFEFHM
O=C(N[O-])[C@@H]1CSC(=O)N1Cc1ccc(-c2ccccc2)cc1	ZINC000073296046	216373896	/nfs/dbraw/zinc/37/38/96/216373896.db2.gz	ZNKFBFNCKBPGMH-HNNXBMFYSA-N	-1	3	328.393	2.896	1	30		EFEFHM
O=C(NCC1CCC(C(=O)N[O-])CC1)c1cccc2ccccc21	ZINC000028765335	202176733	/nfs/dbraw/zinc/17/67/33/202176733.db2.gz	PBYFHAGHWWJWSB-UHFFFAOYSA-N	-1	3	326.396	2.881	1	30		EFEFHM
CC(C)=CC[C@@H](OC[C@@H](C)O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000072177757	203181985	/nfs/dbraw/zinc/18/19/85/203181985.db2.gz	ZGPYGQYAEZUSLL-BDJLRTHQSA-N	-1	3	346.379	2.526	1	30		EFEFHM
CC(C)=CC[C@@H](OC[C@@H](C)O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000072177757	203181988	/nfs/dbraw/zinc/18/19/88/203181988.db2.gz	ZGPYGQYAEZUSLL-BDJLRTHQSA-N	-1	3	346.379	2.526	1	30		EFEFHM
COC(=O)c1cc(Cl)ccc1Oc1nc[n-]c(=O)c1C=CC(C)=O	ZINC000072177838	203182912	/nfs/dbraw/zinc/18/29/12/203182912.db2.gz	KSIFOSFTCXFSSU-HWKANZROSA-N	-1	3	348.742	2.604	1	30		EFEFHM
Cn1c(CCc2ccccc2)nc2cc([C@@H]3C[C@@H]3C(=O)N[O-])ccc21	ZINC000040392667	213296794	/nfs/dbraw/zinc/29/67/94/213296794.db2.gz	CJEAJAOQWHRYLM-HOTGVXAUSA-N	-1	3	335.407	2.967	1	30		EFEFHM
CCS(=O)(=O)[N-]c1cc(F)c(-c2ccc(C#N)n2C)c(F)c1	ZINC000034949558	213002148	/nfs/dbraw/zinc/00/21/48/213002148.db2.gz	YSIQBSLZQKNAIY-UHFFFAOYSA-N	-1	3	325.340	2.604	1	30		EFEFHM
COc1ccc(/C=C2\COc3cc([O-])c(OC)c(O)c3C2=O)cc1	ZINC000015206094	560229297	/nfs/dbraw/zinc/22/92/97/560229297.db2.gz	QGYDSQNKACEOCY-YRNVUSSQSA-N	-1	3	328.320	2.774	1	30	biogenic,in-vitro	EFEFHM
Cn1c(CCc2ccccc2)nc2cc([C@H]3C[C@@H]3C(=O)N[O-])ccc21	ZINC000040392668	213297161	/nfs/dbraw/zinc/29/71/61/213297161.db2.gz	CJEAJAOQWHRYLM-CVEARBPZSA-N	-1	3	335.407	2.967	1	30		EFEFHM
Cn1c(CCc2ccccc2)nc2cc([C@@H]3C[C@H]3C(=O)N[O-])ccc21	ZINC000040392669	213296617	/nfs/dbraw/zinc/29/66/17/213296617.db2.gz	CJEAJAOQWHRYLM-JKSUJKDBSA-N	-1	3	335.407	2.967	1	30		EFEFHM
COCCO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000072181818	216067077	/nfs/dbraw/zinc/06/70/77/216067077.db2.gz	VJVOVAXOYSHLKQ-MRXNPFEDSA-N	-1	3	346.379	2.791	1	30		EFEFHM
COCCO[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000072181818	216067078	/nfs/dbraw/zinc/06/70/78/216067078.db2.gz	VJVOVAXOYSHLKQ-MRXNPFEDSA-N	-1	3	346.379	2.791	1	30		EFEFHM
O=C(CCCCCCN1c2cccc3cccc(c23)S1(=O)=O)N[O-]	ZINC000003818049	210077255	/nfs/dbraw/zinc/07/72/55/210077255.db2.gz	FBXQCHJAZBIFFB-UHFFFAOYSA-N	-1	3	348.424	2.804	1	30		EFEFHM
Cn1c(CCc2ccccc2)nc2cc([C@H]3C[C@H]3C(=O)N[O-])ccc21	ZINC000040392670	213296924	/nfs/dbraw/zinc/29/69/24/213296924.db2.gz	CJEAJAOQWHRYLM-HZPDHXFCSA-N	-1	3	335.407	2.967	1	30		EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@@H]1C	ZINC000100067837	286239735	/nfs/dbraw/zinc/23/97/35/286239735.db2.gz	KUTVEHNZHKAAAO-HYORBCNSSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@@H]1C	ZINC000100067837	286239736	/nfs/dbraw/zinc/23/97/36/286239736.db2.gz	KUTVEHNZHKAAAO-HYORBCNSSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
O=C1CN(/N=C/c2ncc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)[N-]1	ZINC000026577706	202145020	/nfs/dbraw/zinc/14/50/20/202145020.db2.gz	XEGKFMYWHYPPMX-YAXRCOADSA-N	-1	3	339.138	2.534	1	30		EFEFHM
O=C(NCC1CCC(C(=O)N[O-])CC1)NC12CC3CC(CC(C3)C1)C2	ZINC000028766348	202176948	/nfs/dbraw/zinc/17/69/48/202176948.db2.gz	HDUMGSOTARMQGA-UHFFFAOYSA-N	-1	3	349.475	2.566	1	30		EFEFHM
O=C(CCC1=CCCN(CCc2ccc3ccccc3c2)C1=O)N[O-]	ZINC000028955321	202179751	/nfs/dbraw/zinc/17/97/51/202179751.db2.gz	BCTKRMDISVXKHP-UHFFFAOYSA-N	-1	3	338.407	2.827	1	30		EFEFHM
COc1c([O-])c2nccc3c4ccccc4nc(c32)c1=CCNC(C)=O	ZINC000103173370	219265963	/nfs/dbraw/zinc/26/59/63/219265963.db2.gz	ZYSLZTATDFNZBV-UHFFFAOYSA-N	-1	3	347.374	2.863	1	30		EFEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)NCCNc1cccc2ccccc21	ZINC000040576936	213353810	/nfs/dbraw/zinc/35/38/10/213353810.db2.gz	MICSFGLGZJSEQF-INIZCTEOSA-N	-1	3	343.427	2.536	1	30		EFEFHM
CC(C)=CC[C@@H](OC[C@H](C)O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000072177756	216066623	/nfs/dbraw/zinc/06/66/23/216066623.db2.gz	ZGPYGQYAEZUSLL-MEDUHNTESA-N	-1	3	346.379	2.526	1	30		EFEFHM
CC(C)=CC[C@@H](OC[C@H](C)O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000072177756	216066624	/nfs/dbraw/zinc/06/66/24/216066624.db2.gz	ZGPYGQYAEZUSLL-MEDUHNTESA-N	-1	3	346.379	2.526	1	30		EFEFHM
CCOc1ccc2nc(NC(=O)CCCCC(=O)N[O-])sc2c1	ZINC000073390327	216382576	/nfs/dbraw/zinc/38/25/76/216382576.db2.gz	HSYHGLINYPBEFX-UHFFFAOYSA-N	-1	3	337.401	2.699	1	30		EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@@H]1C	ZINC000003978451	295006491	/nfs/dbraw/zinc/00/64/91/295006491.db2.gz	KUTVEHNZHKAAAO-GYKQLYQFSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@@H]1C	ZINC000003978451	295006496	/nfs/dbraw/zinc/00/64/96/295006496.db2.gz	KUTVEHNZHKAAAO-GYKQLYQFSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@H]1C	ZINC000101663124	219154384	/nfs/dbraw/zinc/15/43/84/219154384.db2.gz	LCZOWFAREAROGH-QZTNRIJFSA-N	-1	3	338.743	2.722	1	30		EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@H]1C	ZINC000101663124	219154386	/nfs/dbraw/zinc/15/43/86/219154386.db2.gz	LCZOWFAREAROGH-QZTNRIJFSA-N	-1	3	338.743	2.722	1	30		EFEFHM
CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc([O-])cc1	ZINC000103192874	219268130	/nfs/dbraw/zinc/26/81/30/219268130.db2.gz	UXPWRPWYUBZYDL-LANLRWRYSA-N	-1	3	342.395	2.767	1	30		EFEFHM
COC1=CC(=O)c2c(c(Cc3cc(F)ccc3[O-])c(C)n2C)C1=O	ZINC000026645377	202146138	/nfs/dbraw/zinc/14/61/38/202146138.db2.gz	YNDAOBMVPZHCII-UHFFFAOYSA-N	-1	3	329.327	2.678	1	30		EFEFHM
O=C(Cc1csc(NC(=O)Nc2cccc3ccccc32)n1)N[O-]	ZINC000028459615	202171363	/nfs/dbraw/zinc/17/13/63/202171363.db2.gz	ICSGLMFJFZQZIN-UHFFFAOYSA-N	-1	3	342.380	2.988	1	30		EFEFHM
CCOc1ccccc1-c1nc2c(nc3ccc(C#N)c(C)n32)c(=O)[n-]1	ZINC000028525432	202172438	/nfs/dbraw/zinc/17/24/38/202172438.db2.gz	NVJBJWLAIKCGHY-UHFFFAOYSA-N	-1	3	345.362	2.817	1	30		EFEFHM
CCS(=O)(=O)[N-]c1cc(F)c(-c2ccc(C#N)n2C)cc1F	ZINC000034949097	202282342	/nfs/dbraw/zinc/28/23/42/202282342.db2.gz	LLTICORNBCFKRI-UHFFFAOYSA-N	-1	3	325.340	2.604	1	30		EFEFHM
O=C(CCCCCn1cc(-c2ccc3ccccc3n2)nn1)N[O-]	ZINC000040916153	213399169	/nfs/dbraw/zinc/39/91/69/213399169.db2.gz	JWUHKTNRDGCBSE-UHFFFAOYSA-N	-1	3	325.372	2.559	1	30		EFEFHM
CCCC[C@H](C(=O)N[O-])C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1	ZINC000040872515	213396095	/nfs/dbraw/zinc/39/60/95/213396095.db2.gz	ZJVYHSQMGIFCOI-DOMZBBRYSA-N	-1	3	344.415	2.538	1	30		EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@H]1C	ZINC000003978448	295006424	/nfs/dbraw/zinc/00/64/24/295006424.db2.gz	KUTVEHNZHKAAAO-VGDKGRGNSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@H]1C	ZINC000003978448	295006427	/nfs/dbraw/zinc/00/64/27/295006427.db2.gz	KUTVEHNZHKAAAO-VGDKGRGNSA-N	-1	3	338.743	2.722	1	30	in-vitro	EFEFHM
CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc([O-])cc1	ZINC000103192876	219268686	/nfs/dbraw/zinc/26/86/86/219268686.db2.gz	UXPWRPWYUBZYDL-KOMLCTQHSA-N	-1	3	342.395	2.767	1	30		EFEFHM