smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(Cl)cc1C=Nc1cc(Cl)ccc1[O-]	ZINC000250502627	256610029	/nfs/dbraw/zinc/61/00/29/256610029.db2.gz	AKYWLMRZRFIJGJ-UHFFFAOYSA-N	-1	1	310.180	4.848	50	30		DJEAMM
CSC(=CC(=O)c1cccs1)C(C)=C([O-])c1cccs1	ZINC000000344281	563242772	/nfs/dbraw/zinc/24/27/72/563242772.db2.gz	OWVRLJXSWQLOIN-AHEVQNHNSA-N	-1	1	322.476	4.758	50	30		DJEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2c(Cl)cccc2Cl)c1	ZINC000004750104	181147635	/nfs/dbraw/zinc/14/76/35/181147635.db2.gz	VGERQVBQSZLCMY-SOFGYWHQSA-N	-1	1	307.176	4.904	50	30		DJEAMM
CCOc1ccc(Cl)cc1/C=N/c1cc(Cl)ccc1[O-]	ZINC000000359546	563244267	/nfs/dbraw/zinc/24/42/67/563244267.db2.gz	AKYWLMRZRFIJGJ-GIJQJNRQSA-N	-1	1	310.180	4.848	50	30		DJEAMM
[O-]/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc21	ZINC000006942380	563335395	/nfs/dbraw/zinc/33/53/95/563335395.db2.gz	LXWSIAGOPABWSX-RGVLZGJSSA-N	-1	1	311.768	4.880	50	30		DJEAMM
CCOc1ccc(Cl)cc1/C=N\c1cc(Cl)ccc1[O-]	ZINC000103731550	563561223	/nfs/dbraw/zinc/56/12/23/563561223.db2.gz	AKYWLMRZRFIJGJ-NVMNQCDNSA-N	-1	1	310.180	4.848	50	30		DJEAMM
CCCCCCCCCc1c([O-])c2ccccc2n(C)c1=O	ZINC000100296495	563549054	/nfs/dbraw/zinc/54/90/54/563549054.db2.gz	RLBUSDKREGTDEY-UHFFFAOYSA-N	-1	1	301.430	4.537	50	30		DJEAMM
CC1=C(C#N)C(=S)[N-]C(=O)C1=NNc1ccccc1Cl	ZINC000252604147	563917593	/nfs/dbraw/zinc/91/75/93/563917593.db2.gz	FXFIDPNGJVFHTI-UHFFFAOYSA-N	-1	1	304.762	4.699	50	30		DJEAMM
N#Cc1c(N=Cc2cc(Cl)ccc2[O-])sc2c1CCCC2	ZINC000252613284	563917930	/nfs/dbraw/zinc/91/79/30/563917930.db2.gz	JAMLLQKOPXHFHK-UHFFFAOYSA-N	-1	1	316.813	4.608	50	30		DJEAMM
COc1ccc(C(=N[O-])C(c2ccccc2)c2ccccc2)cc1	ZINC000252634013	563920158	/nfs/dbraw/zinc/92/01/58/563920158.db2.gz	WJKFNCIWACJBRM-UHFFFAOYSA-N	-1	1	317.388	4.706	50	30		DJEAMM
CCCCCCCc1ccc(C=C2SC(=O)[N-]C2=O)cc1	ZINC000095686752	185383100	/nfs/dbraw/zinc/38/31/00/185383100.db2.gz	VJHWRTCJCQPZEW-QINSGFPZSA-N	-1	1	303.427	4.523	50	30		DJEAMM
Cc1c(/C=C/C(=O)c2cc(C)ccc2[O-])oc2ccc(C)cc12	ZINC000004023652	181063872	/nfs/dbraw/zinc/06/38/72/181063872.db2.gz	HILUDHFJBFTGQD-VQHVLOKHSA-N	-1	1	306.361	4.960	50	30	biogenic	DJEAMM
COc1ccc(SCC/C(=N/[O-])c2ccc(Cl)cc2)cc1	ZINC000100365077	257272823	/nfs/dbraw/zinc/27/28/23/257272823.db2.gz	QAEITRHEHQMXFG-VLGSPTGOSA-N	-1	1	321.829	4.709	50	30		DJEAMM
[O-]/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc21	ZINC000006942577	563335343	/nfs/dbraw/zinc/33/53/43/563335343.db2.gz	LOJFEEAHRJOSBF-RGVLZGJSSA-N	-1	1	311.768	4.880	50	30		DJEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	ZINC000019737335	182140597	/nfs/dbraw/zinc/14/05/97/182140597.db2.gz	LIZUBNKKKIEKQN-LLVKDONJSA-N	-1	1	323.849	4.537	50	30		DJEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2oc3ccccc3c2Cl)c1	ZINC000004070544	181069536	/nfs/dbraw/zinc/06/95/36/181069536.db2.gz	VQLLVNZOISNXMF-CMDGGOBGSA-N	-1	1	312.752	4.996	50	30		DJEAMM
CCCCCCCCCCc1c([O-])[nH]c2ccccc2c1=O	ZINC000002105684	563914072	/nfs/dbraw/zinc/91/40/72/563914072.db2.gz	DKXUWTUCWZPLQF-UHFFFAOYSA-N	-1	1	301.430	4.917	50	30	biogenic	DJEAMM
CCCCCCCCCCc1c([O-])c2ccccc2[nH]c1=O	ZINC000002105684	563914073	/nfs/dbraw/zinc/91/40/73/563914073.db2.gz	DKXUWTUCWZPLQF-UHFFFAOYSA-N	-1	1	301.430	4.917	50	30	biogenic	DJEAMM
Cc1sc(/N=C/c2c([O-])ccc3ccccc32)c(C#N)c1C	ZINC000096286683	563619834	/nfs/dbraw/zinc/61/98/34/563619834.db2.gz	WBTWXECRXXPAOE-KEBDBYFISA-N	-1	1	306.390	4.846	50	30		DJEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(-c2ccccc2)cc1	ZINC000000539461	563667926	/nfs/dbraw/zinc/66/79/26/563667926.db2.gz	PLEVXULQDIYLNM-NDENLUEZSA-N	-1	1	314.340	4.675	50	30		DJEAMM
CSC(=CC(=O)c1cccs1)C(C)=C([O-])c1cccs1	ZINC000103975504	563671537	/nfs/dbraw/zinc/67/15/37/563671537.db2.gz	OWVRLJXSWQLOIN-GMROUXNLSA-N	-1	1	322.476	4.758	50	30		DJEAMM
CC(N=Nc1nc2ccccc2s1)N=Nc1ccccc1[O-]	ZINC000015961633	563959774	/nfs/dbraw/zinc/95/97/74/563959774.db2.gz	CHAMCTJXLJYKKS-HMDIFATOSA-N	-1	1	311.370	4.531	50	30		DJEAMM
C=CCc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1[O-]	ZINC000000295629	563237439	/nfs/dbraw/zinc/23/74/39/563237439.db2.gz	KXYVKWIQJDJPNI-CIAFOILYSA-N	-1	1	322.433	4.683	50	30		DJEAMM
CSC(=CC(=O)c1cccs1)C(C)=C([O-])c1cccs1	ZINC000103870379	563561669	/nfs/dbraw/zinc/56/16/69/563561669.db2.gz	OWVRLJXSWQLOIN-ADVUTCEVSA-N	-1	1	322.476	4.758	50	30		DJEAMM
CC(C)(C)C1=CC(=Nc2ccccc2[O-])C=C(C(C)(C)C)C1=O	ZINC000005379548	181236586	/nfs/dbraw/zinc/23/65/86/181236586.db2.gz	MXWBWMVWGSJQKX-UHFFFAOYSA-N	-1	1	311.425	4.992	50	30		DJEAMM
C=CCn1c(=S)[n-]nc1-c1csc(C)c1-c1ccccc1	ZINC000002536765	563610564	/nfs/dbraw/zinc/61/05/64/563610564.db2.gz	OPYPBMIYEQSDDE-UHFFFAOYSA-N	-1	1	313.451	4.831	50	30		DJEAMM
CN(C)c1ccc(C2=C([O-])c3cccc4cccc(c43)C2=O)cc1	ZINC000005319377	181229161	/nfs/dbraw/zinc/22/91/61/181229161.db2.gz	MSWYHBQJHIKOOV-UHFFFAOYSA-N	-1	1	315.372	4.528	50	30		DJEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1cc(C)c(Cl)c(C)c1	ZINC000019737336	182140819	/nfs/dbraw/zinc/14/08/19/182140819.db2.gz	LIZUBNKKKIEKQN-NSHDSACASA-N	-1	1	323.849	4.537	50	30		DJEAMM
[O-]c1ccccc1N=NC(N=Nc1ccccc1)c1ccccc1	ZINC000033246162	526370725	/nfs/dbraw/zinc/37/07/25/526370725.db2.gz	FXKSVPAOVQEUOM-FACDVXMNSA-N	-1	1	316.364	4.950	50	30		DJEAMM
Cc1cc(Br)c([O-])c(/C=N/c2ccccc2Cl)c1	ZINC000000218883	563231472	/nfs/dbraw/zinc/23/14/72/563231472.db2.gz	KRIJHUDDOGINOH-CAOOACKPSA-N	-1	1	324.605	4.867	50	30		DJEAMM
CSC(=CC(=O)c1cccs1)C(C)=C([O-])c1cccs1	ZINC000103975497	563671329	/nfs/dbraw/zinc/67/13/29/563671329.db2.gz	OWVRLJXSWQLOIN-RSYJBZMQSA-N	-1	1	322.476	4.758	50	30		DJEAMM
Cc1cc([O-])cc2c1C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)O2	ZINC000072238410	191081364	/nfs/dbraw/zinc/08/13/64/191081364.db2.gz	SMGCMJSWHLEIHZ-RZNTYIFUSA-N	-1	1	321.159	4.624	50	30		DJEAMM
N#Cc1c(/N=C/c2cc(Cl)ccc2[O-])sc2c1CCCC2	ZINC000000217879	563579050	/nfs/dbraw/zinc/57/90/50/563579050.db2.gz	JAMLLQKOPXHFHK-DJKKODMXSA-N	-1	1	316.813	4.608	50	30		DJEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	ZINC000004936791	181175585	/nfs/dbraw/zinc/17/55/85/181175585.db2.gz	XOSFLRCLLUVXNS-QPJJXVBHSA-N	-1	1	307.176	4.904	50	30		DJEAMM
Cc1ccc(C)c(/N=C/c2cc(C)cc(Br)c2[O-])c1	ZINC000000218898	563579102	/nfs/dbraw/zinc/57/91/02/563579102.db2.gz	HFPPVAXCZXDBHC-GIJQJNRQSA-N	-1	1	318.214	4.831	50	30		DJEAMM
C=CCc1cccc(C=Nc2sc3c(c2C#N)CCCC3)c1[O-]	ZINC000252617665	563918121	/nfs/dbraw/zinc/91/81/21/563918121.db2.gz	KXYVKWIQJDJPNI-UHFFFAOYSA-N	-1	1	322.433	4.683	50	30		DJEAMM