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)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1O	ZINC000001893395	551727174	/nfs/dbraw/zinc/72/71/74/551727174.db2.gz	OCWCOMFFTBXSEH-IBGZPJMESA-N	-2	3	551.499	3.682	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1[O-]	ZINC000001893395	551727173	/nfs/dbraw/zinc/72/71/73/551727173.db2.gz	OCWCOMFFTBXSEH-IBGZPJMESA-N	-3	3	551.499	3.682	50	10		KHCAHL
CCOC(=O)[C@@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000002986756	552250450	/nfs/dbraw/zinc/25/04/50/552250450.db2.gz	XUZUOLGNORBJBM-QHCPKHFHSA-N	-2	3	516.597	3.524	50	10		KHCAHL
CCOC(=O)[C@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000004417298	552459839	/nfs/dbraw/zinc/45/98/39/552459839.db2.gz	XUZUOLGNORBJBM-HSZRJFAPSA-N	-2	3	516.597	3.524	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1O	ZINC000004642553	552470382	/nfs/dbraw/zinc/47/03/82/552470382.db2.gz	OCWCOMFFTBXSEH-LJQANCHMSA-N	-2	3	551.499	3.682	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1[O-]	ZINC000004642553	552470381	/nfs/dbraw/zinc/47/03/81/552470381.db2.gz	OCWCOMFFTBXSEH-LJQANCHMSA-N	-3	3	551.499	3.682	50	10		KHCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000008430102	553020826	/nfs/dbraw/zinc/02/08/26/553020826.db2.gz	DDWPNRRDUCYGNH-HKWRFOASSA-N	-2	3	520.567	3.692	50	10		KHCAHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000008430604	553022050	/nfs/dbraw/zinc/02/20/50/553022050.db2.gz	JGTTXDLZURSXLC-QNGOZBTKSA-N	-2	3	520.567	3.692	50	10		KHCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O	ZINC000008456239	553074436	/nfs/dbraw/zinc/07/44/36/553074436.db2.gz	AYXXBVBPZIVJQO-RGEXLXHISA-N	-2	3	526.958	3.728	50	10		KHCAHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1	ZINC000008859960	553169959	/nfs/dbraw/zinc/16/99/59/553169959.db2.gz	SSYUSYIOTGCWMV-KRWDZBQOSA-N	-3	3	504.439	3.576	50	10		KHCAHL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1	ZINC000008859961	553169797	/nfs/dbraw/zinc/16/97/97/553169797.db2.gz	SSYUSYIOTGCWMV-QGZVFWFLSA-N	-3	3	504.439	3.576	50	10		KHCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-]	ZINC000009056445	553204461	/nfs/dbraw/zinc/20/44/61/553204461.db2.gz	RSGUWRVJKVTLGA-NTUHNPAUSA-N	-2	3	510.138	3.982	50	10		KHCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1[O-]	ZINC000009056469	553204478	/nfs/dbraw/zinc/20/44/78/553204478.db2.gz	MITOZTUXZGYXEY-AWNIVKPZSA-N	-2	3	510.138	3.982	50	10		KHCAHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1[O-]	ZINC000009322182	553241523	/nfs/dbraw/zinc/24/15/23/553241523.db2.gz	SAKWPXAAZYYANW-DHDCSXOGSA-N	-2	3	506.296	3.624	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1[O-]	ZINC000011852726	553345510	/nfs/dbraw/zinc/34/55/10/553345510.db2.gz	YZAUWVNWSVWUBX-MRXNPFEDSA-N	-3	3	524.857	3.921	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1[O-]	ZINC000011852727	553345560	/nfs/dbraw/zinc/34/55/60/553345560.db2.gz	YZAUWVNWSVWUBX-INIZCTEOSA-N	-3	3	524.857	3.921	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1[O-]	ZINC000011852730	553345456	/nfs/dbraw/zinc/34/54/56/553345456.db2.gz	QXBUAONWTUYXQO-MRXNPFEDSA-N	-3	3	524.857	3.921	50	10		KHCAHL
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1[O-]	ZINC000011852731	553345470	/nfs/dbraw/zinc/34/54/70/553345470.db2.gz	QXBUAONWTUYXQO-INIZCTEOSA-N	-3	3	524.857	3.921	50	10		KHCAHL
COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)c(OC)cc1Cl	ZINC000015768871	553536090	/nfs/dbraw/zinc/53/60/90/553536090.db2.gz	WNLZCMBMEDRNHQ-ONNFQVAWSA-N	-2	3	511.712	3.500	50	10		KHCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-]	ZINC000022184933	553727442	/nfs/dbraw/zinc/72/74/42/553727442.db2.gz	SFKVWKAAWRCTTB-OVCLIPMQSA-N	-2	3	506.296	3.679	50	10		KHCAHL
Cc1ccccc1CN1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1	ZINC000032914580	553876180	/nfs/dbraw/zinc/87/61/80/553876180.db2.gz	BBDJIINIESGOAM-UHFFFAOYSA-N	-2	3	524.599	3.758	50	10		KHCAHL
CCC(=O)Nc1ccc([C@@H](C)NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])cc1	ZINC000032914597	553876205	/nfs/dbraw/zinc/87/62/05/553876205.db2.gz	BFNYHGROLTWNBK-OAHLLOKOSA-N	-2	3	512.544	3.941	50	10		KHCAHL
CCC(=O)Nc1ccc([C@H](C)NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])cc1	ZINC000032914598	553876118	/nfs/dbraw/zinc/87/61/18/553876118.db2.gz	BFNYHGROLTWNBK-HNNXBMFYSA-N	-2	3	512.544	3.941	50	10		KHCAHL
CN(Cc1ccc(Br)o1)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000032914749	553876476	/nfs/dbraw/zinc/87/64/76/553876476.db2.gz	NHFMIEFMWCNFDI-UHFFFAOYSA-N	-2	3	510.322	3.729	50	10		KHCAHL
COc1ccc(N2C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000033039580	553893026	/nfs/dbraw/zinc/89/30/26/553893026.db2.gz	MBGAQWDWXUFVQW-NTUHNPAUSA-N	-2	3	510.309	3.686	50	10		KHCAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1	ZINC000095471021	553701442	/nfs/dbraw/zinc/70/14/42/553701442.db2.gz	OYQXXEGWCLNEIB-KQWNVCNZSA-N	-2	3	520.567	3.773	50	10		KHCAHL
COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096222361	553730861	/nfs/dbraw/zinc/73/08/61/553730861.db2.gz	ZVFODBWXGHEUQG-SNVBAGLBSA-N	-2	3	508.464	3.792	50	10	biogenic	KHCAHL
COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096222362	553730985	/nfs/dbraw/zinc/73/09/85/553730985.db2.gz	ZVFODBWXGHEUQG-JTQLQIEISA-N	-2	3	508.464	3.792	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1coc3ccccc3c1=O)CC(=O)O2	ZINC000096222680	553731334	/nfs/dbraw/zinc/73/13/34/553731334.db2.gz	ITEXFJXSZWKXLJ-ZDUSSCGKSA-N	-2	3	500.415	3.830	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2	ZINC000096222681	553731314	/nfs/dbraw/zinc/73/13/14/553731314.db2.gz	ITEXFJXSZWKXLJ-CYBMUJFWSA-N	-2	3	500.415	3.830	50	10	biogenic	KHCAHL
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222867	553731324	/nfs/dbraw/zinc/73/13/24/553731324.db2.gz	XORIDJKUIPWNDH-OAHLLOKOSA-N	-2	3	508.479	3.995	50	10	biogenic	KHCAHL
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096222868	553731263	/nfs/dbraw/zinc/73/12/63/553731263.db2.gz	XORIDJKUIPWNDH-HNNXBMFYSA-N	-2	3	508.479	3.995	50	10	biogenic	KHCAHL
COc1ccc(CCN2CC(=O)N3CCCC(c4cc([N-]S(=O)(=O)c5ccc(C)cc5)ccc4[O-])=C3C2=O)cc1OC	ZINC000098048359	554161501	/nfs/dbraw/zinc/16/15/01/554161501.db2.gz	YCJKFUYSSHSLAN-UHFFFAOYSA-N	-2	3	591.686	3.937	50	10		KHCAHL
CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(I)c1[O-]	ZINC000100062159	554199032	/nfs/dbraw/zinc/19/90/32/554199032.db2.gz	GUEHWHYYCGCTCY-NTUHNPAUSA-N	-2	3	529.128	3.619	50	10		KHCAHL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(I)c1[O-]	ZINC000100282359	554277007	/nfs/dbraw/zinc/27/70/07/554277007.db2.gz	GUEHWHYYCGCTCY-QPEQYQDCSA-N	-2	3	529.128	3.619	50	10		KHCAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1	ZINC000101350409	554738113	/nfs/dbraw/zinc/73/81/13/554738113.db2.gz	OYQXXEGWCLNEIB-XQNSMLJCSA-N	-2	3	520.567	3.773	50	10		KHCAHL
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000101415415	554764619	/nfs/dbraw/zinc/76/46/19/554764619.db2.gz	DDWPNRRDUCYGNH-HMMYKYKNSA-N	-2	3	520.567	3.692	50	10		KHCAHL
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000103255480	555345711	/nfs/dbraw/zinc/34/57/11/555345711.db2.gz	JGTTXDLZURSXLC-RCCKNPSSSA-N	-2	3	520.567	3.692	50	10		KHCAHL
COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108447394	571423650	/nfs/dbraw/zinc/42/36/50/571423650.db2.gz	FLCMQBPEEHBKIL-MRXNPFEDSA-N	-2	3	557.511	3.885	50	10	biogenic	KHCAHL
COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108447397	571423644	/nfs/dbraw/zinc/42/36/44/571423644.db2.gz	FLCMQBPEEHBKIL-INIZCTEOSA-N	-2	3	557.511	3.885	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2	ZINC000108447501	571423758	/nfs/dbraw/zinc/42/37/58/571423758.db2.gz	YTMNKIODANRXHW-HNNXBMFYSA-N	-2	3	525.469	3.594	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cc3cccc4c3n(c1=O)CC4)CC(=O)O2	ZINC000108447503	571423736	/nfs/dbraw/zinc/42/37/36/571423736.db2.gz	YTMNKIODANRXHW-OAHLLOKOSA-N	-2	3	525.469	3.594	50	10	biogenic	KHCAHL
COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC	ZINC000108448076	571424051	/nfs/dbraw/zinc/42/40/51/571424051.db2.gz	JTFABHZPGOHJJO-ZDUSSCGKSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC	ZINC000108448078	571424126	/nfs/dbraw/zinc/42/41/26/571424126.db2.gz	JTFABHZPGOHJJO-CYBMUJFWSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448352	571424293	/nfs/dbraw/zinc/42/42/93/571424293.db2.gz	BQXTVRQTLUHJIV-MRXNPFEDSA-N	-3	3	536.489	3.744	50	10	biogenic	KHCAHL
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448354	571424162	/nfs/dbraw/zinc/42/41/62/571424162.db2.gz	BQXTVRQTLUHJIV-INIZCTEOSA-N	-3	3	536.489	3.744	50	10	biogenic	KHCAHL
COc1ccc2occ([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1	ZINC000108448433	571424210	/nfs/dbraw/zinc/42/42/10/571424210.db2.gz	YWPNBVYHGDARNQ-ZDUSSCGKSA-N	-2	3	530.441	3.838	50	10	biogenic	KHCAHL
COc1ccc2occ([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1	ZINC000108448436	571424229	/nfs/dbraw/zinc/42/42/29/571424229.db2.gz	YWPNBVYHGDARNQ-CYBMUJFWSA-N	-2	3	530.441	3.838	50	10	biogenic	KHCAHL
COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448638	571424400	/nfs/dbraw/zinc/42/44/00/571424400.db2.gz	NPHNYHAJLYBXFH-OAHLLOKOSA-N	-2	3	543.484	3.842	50	10	biogenic	KHCAHL
COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448641	571424360	/nfs/dbraw/zinc/42/43/60/571424360.db2.gz	NPHNYHAJLYBXFH-HNNXBMFYSA-N	-2	3	543.484	3.842	50	10	biogenic	KHCAHL
COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O	ZINC000108448796	571424551	/nfs/dbraw/zinc/42/45/51/571424551.db2.gz	VQYPTQQCROYUDX-AWEZNQCLSA-N	-2	3	550.472	3.666	50	10	biogenic	KHCAHL
COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1OC(C)=O	ZINC000108448800	571424479	/nfs/dbraw/zinc/42/44/79/571424479.db2.gz	VQYPTQQCROYUDX-CQSZACIVSA-N	-2	3	550.472	3.666	50	10	biogenic	KHCAHL
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1OC	ZINC000108448819	571424538	/nfs/dbraw/zinc/42/45/38/571424538.db2.gz	HUUDGLAACXYPLX-ZDUSSCGKSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1OC	ZINC000108448822	571424603	/nfs/dbraw/zinc/42/46/03/571424603.db2.gz	HUUDGLAACXYPLX-CYBMUJFWSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COC(=O)COc1c(OC)cccc1[C@@H](CC(=O)OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448955	571424530	/nfs/dbraw/zinc/42/45/30/571424530.db2.gz	NCHWNCGQAPXBTK-QGZVFWFLSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
COC(=O)COc1c(OC)cccc1[C@H](CC(=O)OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000108448958	571424616	/nfs/dbraw/zinc/42/46/16/571424616.db2.gz	NCHWNCGQAPXBTK-KRWDZBQOSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
COC(=O)COc1cc([C@@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)ccc1OC	ZINC000108449427	571424749	/nfs/dbraw/zinc/42/47/49/571424749.db2.gz	KJASBHVGXHWVMA-QGZVFWFLSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
COC(=O)COc1cc([C@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)ccc1OC	ZINC000108449431	571424758	/nfs/dbraw/zinc/42/47/58/571424758.db2.gz	KJASBHVGXHWVMA-KRWDZBQOSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
COc1ccc2cc([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1	ZINC000108449962	571425047	/nfs/dbraw/zinc/42/50/47/571425047.db2.gz	XIZNEEYQBYAPQL-HNNXBMFYSA-N	-2	3	543.484	3.584	50	10	biogenic	KHCAHL
COc1ccc2cc([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)n(C)c2c1	ZINC000108449965	571425023	/nfs/dbraw/zinc/42/50/23/571425023.db2.gz	XIZNEEYQBYAPQL-OAHLLOKOSA-N	-2	3	543.484	3.584	50	10	biogenic	KHCAHL
COC(=O)COc1ccc([C@@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC	ZINC000108450420	571425374	/nfs/dbraw/zinc/42/53/74/571425374.db2.gz	OCXRKMPCTFDADN-QGZVFWFLSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
COC(=O)COc1ccc([C@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC	ZINC000108450424	571425322	/nfs/dbraw/zinc/42/53/22/571425322.db2.gz	OCXRKMPCTFDADN-KRWDZBQOSA-N	-2	3	550.516	3.832	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	ZINC000108450483	571425361	/nfs/dbraw/zinc/42/53/61/571425361.db2.gz	HTHDUMNAOAYCPC-INIZCTEOSA-N	-2	3	539.496	3.985	50	10	biogenic	KHCAHL
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	ZINC000108450485	571425291	/nfs/dbraw/zinc/42/52/91/571425291.db2.gz	HTHDUMNAOAYCPC-MRXNPFEDSA-N	-2	3	539.496	3.985	50	10	biogenic	KHCAHL
COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000108450572	571425350	/nfs/dbraw/zinc/42/53/50/571425350.db2.gz	IQGJGBPGVNLZCH-ZDUSSCGKSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COc1cc(OC)c([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000108450574	571425345	/nfs/dbraw/zinc/42/53/45/571425345.db2.gz	IQGJGBPGVNLZCH-CYBMUJFWSA-N	-2	3	522.462	3.749	50	10	biogenic	KHCAHL
COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2	ZINC000108450925	571425520	/nfs/dbraw/zinc/42/55/20/571425520.db2.gz	YLHHCCBVNKFBIW-ZDUSSCGKSA-N	-2	3	520.446	3.503	50	10	biogenic	KHCAHL
COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCCO2	ZINC000108450928	571425552	/nfs/dbraw/zinc/42/55/52/571425552.db2.gz	YLHHCCBVNKFBIW-CYBMUJFWSA-N	-2	3	520.446	3.503	50	10	biogenic	KHCAHL
O=C(C[C@@H](c1ccc(O)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1	ZINC000217594953	571601878	/nfs/dbraw/zinc/60/18/78/571601878.db2.gz	MFVXJGQZCOQGHR-IBGZPJMESA-N	-2	3	503.507	3.663	50	10		KHCAHL
O=C(C[C@H](c1ccc(O)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1	ZINC000217595013	571601824	/nfs/dbraw/zinc/60/18/24/571601824.db2.gz	MFVXJGQZCOQGHR-LJQANCHMSA-N	-2	3	503.507	3.663	50	10		KHCAHL
COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC	ZINC000217621376	571601968	/nfs/dbraw/zinc/60/19/68/571601968.db2.gz	GRMFPPIMBTWIQA-IBGZPJMESA-N	-2	3	577.586	3.983	50	10		KHCAHL
COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)c(OC)c1OC	ZINC000217621462	571602081	/nfs/dbraw/zinc/60/20/81/571602081.db2.gz	GRMFPPIMBTWIQA-LJQANCHMSA-N	-2	3	577.586	3.983	50	10		KHCAHL
O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1	ZINC000217627394	571602087	/nfs/dbraw/zinc/60/20/87/571602087.db2.gz	XUAILXMJNBUMJP-GOSISDBHSA-N	-2	3	531.517	3.686	50	10		KHCAHL
O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1	ZINC000217627465	571602055	/nfs/dbraw/zinc/60/20/55/571602055.db2.gz	XUAILXMJNBUMJP-SFHVURJKSA-N	-2	3	531.517	3.686	50	10		KHCAHL
COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC	ZINC000217666586	571602297	/nfs/dbraw/zinc/60/22/97/571602297.db2.gz	LEHTXWYFBCIEMU-FQEVSTJZSA-N	-2	3	560.603	3.890	50	10		KHCAHL
COc1ccc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc1OC	ZINC000217666673	571602277	/nfs/dbraw/zinc/60/22/77/571602277.db2.gz	LEHTXWYFBCIEMU-HXUWFJFHSA-N	-2	3	560.603	3.890	50	10		KHCAHL
COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c([O-])c4c([O-])cc(-c5ccccc5)oc3-4)cc2c1	ZINC000217670289	571602339	/nfs/dbraw/zinc/60/23/39/571602339.db2.gz	OFBBBBHCADDNLO-NRFANRHFSA-N	-2	3	597.624	3.723	50	10		KHCAHL
COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCN(C)CC3)c3c(=O)c(O)c([O-])c4c([O-])cc(-c5ccccc5)oc3-4)cc2c1	ZINC000217670379	571602273	/nfs/dbraw/zinc/60/22/73/571602273.db2.gz	OFBBBBHCADDNLO-OAQYLSRUSA-N	-2	3	597.624	3.723	50	10		KHCAHL
CN1CCN(C(=O)C[C@H](c2ccc(O)cc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217671895	571602259	/nfs/dbraw/zinc/60/22/59/571602259.db2.gz	UFMBMYHUOUDQTQ-HXUWFJFHSA-N	-2	3	516.550	3.578	50	10		KHCAHL
CN1CCN(C(=O)C[C@@H](c2ccc(O)cc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217671986	571602325	/nfs/dbraw/zinc/60/23/25/571602325.db2.gz	UFMBMYHUOUDQTQ-FQEVSTJZSA-N	-2	3	516.550	3.578	50	10		KHCAHL
CN1CCN(C(=O)C[C@H](c2ccsc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217746800	571602596	/nfs/dbraw/zinc/60/25/96/571602596.db2.gz	XWLBPTPLUYRXSX-GOSISDBHSA-N	-2	3	506.580	3.934	50	10		KHCAHL
CN1CCN(C(=O)C[C@@H](c2ccsc2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)CC1	ZINC000217746877	571602568	/nfs/dbraw/zinc/60/25/68/571602568.db2.gz	XWLBPTPLUYRXSX-SFHVURJKSA-N	-2	3	506.580	3.934	50	10		KHCAHL
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2	ZINC000217757203	571602622	/nfs/dbraw/zinc/60/26/22/571602622.db2.gz	JPRYVLJWKNNBMN-IBGZPJMESA-N	-2	3	574.586	3.610	50	10		KHCAHL
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc2c1OCO2	ZINC000217757283	571602547	/nfs/dbraw/zinc/60/25/47/571602547.db2.gz	JPRYVLJWKNNBMN-LJQANCHMSA-N	-2	3	574.586	3.610	50	10		KHCAHL
COc1cc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc(OC)c1O	ZINC000217770876	571602603	/nfs/dbraw/zinc/60/26/03/571602603.db2.gz	HQDLGSAMTUPRFQ-IBGZPJMESA-N	-2	3	576.602	3.596	50	10		KHCAHL
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c([O-])cc(-c4ccccc4)oc2-3)cc(OC)c1O	ZINC000217770960	571602616	/nfs/dbraw/zinc/60/26/16/571602616.db2.gz	HQDLGSAMTUPRFQ-LJQANCHMSA-N	-2	3	576.602	3.596	50	10		KHCAHL
CCOC(=O)CN(CC(=O)OCC)Cc1c([O-])ccc2c1Oc1c(ccc([O-])c1CN(CC(=O)OCC)CC(=O)OCC)C21OC(=O)c2ccccc21	ZINC000230402953	572186268	/nfs/dbraw/zinc/18/62/68/572186268.db2.gz	AWKMLDYACNCHOZ-UHFFFAOYSA-N	-2	3	734.755	3.522	50	10		KHCAHL
COc1cc(C(=O)[N-]c2cc3c(cc2[N-]C(=O)c2cc(OC)c(OC)c(OC)c2)[n+]([O-])c2ccccc2[n+]3[O-])cc(OC)c1OC	ZINC000247901095	572248974	/nfs/dbraw/zinc/24/89/74/572248974.db2.gz	QSOKVQFPOJAULD-UHFFFAOYSA-N	-2	3	630.610	3.816	50	10		KHCAHL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)Cc1sc(N2N=C(c3ccc(O)cc3)C[C@H]2c2ccccc2)nc1[O-]	ZINC000252498799	572261873	/nfs/dbraw/zinc/26/18/73/572261873.db2.gz	RLNLCKHJWXUTPU-DSITVLBTSA-N	-2	3	542.617	3.744	50	10		KHCAHL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)Cc1sc(N2N=C(c3ccc(O)cc3)C[C@@H]2c2ccccc2)nc1[O-]	ZINC000252498800	572261843	/nfs/dbraw/zinc/26/18/43/572261843.db2.gz	RLNLCKHJWXUTPU-GVAUOCQISA-N	-2	3	542.617	3.744	50	10		KHCAHL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)Cc1sc(N2N=C(c3ccc(O)cc3)C[C@H]2c2ccccc2)nc1[O-]	ZINC000252498801	572261902	/nfs/dbraw/zinc/26/19/02/572261902.db2.gz	RLNLCKHJWXUTPU-SDHOMARFSA-N	-2	3	542.617	3.744	50	10		KHCAHL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)Cc1sc(N2N=C(c3ccc(O)cc3)C[C@@H]2c2ccccc2)nc1[O-]	ZINC000252498802	572261817	/nfs/dbraw/zinc/26/18/17/572261817.db2.gz	RLNLCKHJWXUTPU-SDHSZQHLSA-N	-2	3	542.617	3.744	50	10		KHCAHL
O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21	ZINC000257373212	572322321	/nfs/dbraw/zinc/32/23/21/572322321.db2.gz	QTZMAXMJTAFVLL-UHFFFAOYSA-N	-4	3	554.536	3.560	50	10		KHCAHL