smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(Br)cc([C@@H]2NC(=O)[C@H]3COCCN32)c1O	ZINC000093883172	294921410	/nfs/dbraw/zinc/92/14/10/294921410.db2.gz	ZSDDHOSDUQGVOX-BXKDBHETSA-N	0	0	343.177	0.993	10	10		ECCERN
COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(OCC(N)=O)cc1	ZINC000033385260	202259209	/nfs/dbraw/zinc/25/92/09/202259209.db2.gz	UNDMVVJHCUYOER-MDWZMJQESA-N	0	0	330.340	0.853	10	10		ECCERN
O=C1N[C@@H](c2cc(O)cc(Br)c2O)N2CCOC[C@H]12	ZINC000093883917	436490224	/nfs/dbraw/zinc/49/02/24/436490224.db2.gz	KMQKLEXBTDPOOB-MWLCHTKSSA-N	0	0	329.150	0.690	10	10		ECCERN
O=C1N=C(N2CCN(CCO)CC2)S/C1=C/c1ccccc1O	ZINC000020289510	212117071	/nfs/dbraw/zinc/11/70/71/212117071.db2.gz	IGFDLRQFNXTZKU-SDNWHVSQSA-N	0	0	333.413	0.972	10	10		ECCERN
[NH3+][C@@H](CSc1ccc(SC[C@H]([NH3+])C(=O)[O-])c(O)c1O)C(=O)[O-]	ZINC000027741279	436181067	/nfs/dbraw/zinc/18/10/67/436181067.db2.gz	YPYGDSVKTHEUMF-WDSKDSINSA-N	0	0	348.402	0.106	10	10		ECCERN
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCN1CCOCC1)C(=O)C2=O	ZINC000028465014	212620061	/nfs/dbraw/zinc/62/00/61/212620061.db2.gz	ZXASENIBVLEYGR-MSOLQXFVSA-N	0	0	336.432	0.789	10	10		ECCERN
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1O	ZINC000019858477	295320552	/nfs/dbraw/zinc/32/05/52/295320552.db2.gz	XDQGAOKGLVNKPO-QUIZZNFMSA-N	0	0	334.328	0.119	10	10		ECCERN
Cc1cc(C(=O)N2CCOC[C@@H]2C(N)=O)c(C)n1-c1ccccn1	ZINC000091783196	436460571	/nfs/dbraw/zinc/46/05/71/436460571.db2.gz	BEKHLTQIHXXXIL-CQSZACIVSA-N	0	0	328.372	0.815	10	10		ECCERN
COc1cc(Br)cc([C@@H]2NC(=O)[C@@H]3COCCN23)c1O	ZINC000093883174	436490774	/nfs/dbraw/zinc/49/07/74/436490774.db2.gz	ZSDDHOSDUQGVOX-JOYOIKCWSA-N	0	0	343.177	0.993	10	10		ECCERN
COc1cc(Br)cc([C@H]2NC(=O)[C@@H]3COCCN32)c1O	ZINC000093883175	294921264	/nfs/dbraw/zinc/92/12/64/294921264.db2.gz	ZSDDHOSDUQGVOX-CABZTGNLSA-N	0	0	343.177	0.993	10	10		ECCERN
Nc1nonc1N=NN(CC(=O)Nc1ccccc1)c1nonc1N	ZINC000254760778	436849718	/nfs/dbraw/zinc/84/97/18/436849718.db2.gz	HBPZBJMHBQKJOF-UHFFFAOYSA-N	0	0	344.295	0.761	10	10		ECCERN
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O	ZINC000004693964	210249403	/nfs/dbraw/zinc/24/94/03/210249403.db2.gz	XDQGAOKGLVNKPO-ZGNZKYAMSA-N	0	0	334.328	0.119	10	10		ECCERN
CN(CC(=O)NCCc1ccc(N)cc1)c1ncnc2nc[nH]c21	ZINC000262589852	436938160	/nfs/dbraw/zinc/93/81/60/436938160.db2.gz	ZYRDLAJAQVPPPJ-UHFFFAOYSA-N	0	0	325.376	0.730	10	10		ECCERN
Cc1cc(C(=O)N2CCOC[C@H]2C(N)=O)c(C)n1-c1ccccn1	ZINC000091783198	436460261	/nfs/dbraw/zinc/46/02/61/436460261.db2.gz	BEKHLTQIHXXXIL-AWEZNQCLSA-N	0	0	328.372	0.815	10	10		ECCERN
O=C1N[C@@H](c2cc(O)cc(Br)c2O)N2CCOC[C@@H]12	ZINC000093883919	436490476	/nfs/dbraw/zinc/49/04/76/436490476.db2.gz	KMQKLEXBTDPOOB-GXSJLCMTSA-N	0	0	329.150	0.690	10	10		ECCERN
COCC(=O)NC1CN(C(=O)NCc2ccc3c(c2)CCCN3C)C1	ZINC000185298088	610764917	/nfs/dbraw/zinc/76/49/17/610764917.db2.gz	JWJCGZWGDQRRPE-UHFFFAOYSA-N	0	0	346.431	0.725	10	10		ECCERN
CCOC(=O)CN(N=Nc1nonc1OC)c1nonc1OC	ZINC000254303467	436847094	/nfs/dbraw/zinc/84/70/94/436847094.db2.gz	SXEKUVZVXCEBMM-UHFFFAOYSA-N	0	0	327.257	0.538	10	10		ECCERN
COc1ccc(N2CCCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1	ZINC000071821601	203119330	/nfs/dbraw/zinc/11/93/30/203119330.db2.gz	JQDZWWRSTAADQB-UHFFFAOYSA-N	0	0	346.387	0.286	10	10		ECCERN
COc1cc(Br)cc([C@H]2NC(=O)[C@H]3COCCN32)c1O	ZINC000093883173	277367161	/nfs/dbraw/zinc/36/71/61/277367161.db2.gz	ZSDDHOSDUQGVOX-SKDRFNHKSA-N	0	0	343.177	0.993	10	10		ECCERN
CCOC(=O)c1c[nH]nc1S(=O)(=O)NCCc1ccc(N)cc1	ZINC000262779770	436942339	/nfs/dbraw/zinc/94/23/39/436942339.db2.gz	OPHPAQKWOMSNKU-UHFFFAOYSA-N	0	0	338.389	0.690	10	10		ECCERN
C[C@@H]1C(=O)NCCCN1CC(=O)N(C)Cc1ccc(N(C)C)cc1	ZINC000189269417	437590662	/nfs/dbraw/zinc/59/06/62/437590662.db2.gz	ZEMUKDPCUCCFNN-CQSZACIVSA-N	0	0	332.448	0.921	10	10		ECCERN
COCC(=O)NC1CN(C(=O)NCc2ccc(N3CCCC3)cc2)C1	ZINC000188405953	437545893	/nfs/dbraw/zinc/54/58/93/437545893.db2.gz	RPWIKPRYHJINKA-UHFFFAOYSA-N	0	0	346.431	0.943	10	10		ECCERN
O=C1N[C@H](c2cc(O)cc(Br)c2O)N2CCOC[C@H]12	ZINC000093883918	436490535	/nfs/dbraw/zinc/49/05/35/436490535.db2.gz	KMQKLEXBTDPOOB-KOLCDFICSA-N	0	0	329.150	0.690	10	10		ECCERN
Nc1ccc(CC(=O)NCCN2CCN(c3ncccn3)CC2)cc1	ZINC000263275529	436960436	/nfs/dbraw/zinc/96/04/36/436960436.db2.gz	QKOJXZREWKPPHS-UHFFFAOYSA-N	0	0	340.431	0.540	10	10		ECCERN
Cc1nc(-c2ccc(F)cc2)c(N2CC(=O)C(=O)C(=O)C2=O)c(=O)[nH]1	ZINC000263584352	436970874	/nfs/dbraw/zinc/97/08/74/436970874.db2.gz	QPLHGNRSDVGZOU-UHFFFAOYSA-N	0	0	343.270	0.351	10	10		ECCERN
COCCNC(=O)[C@@H]1CN(c2cc(OC)ncn2)Cc2ncn(C)c21	ZINC000248072075	257666732	/nfs/dbraw/zinc/66/67/32/257666732.db2.gz	XYERLJJYOLUHIL-LLVKDONJSA-N	0	0	346.391	0.085	10	10		ECCERN
COCC(=O)NC1CN(C(=O)NCc2ccc(N(C)C)c(F)c2)C1	ZINC000188554099	437557835	/nfs/dbraw/zinc/55/78/35/437557835.db2.gz	IDVZTMUPQQMIOV-UHFFFAOYSA-N	0	0	338.383	0.548	10	10		ECCERN
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NCc1c(O)ccc2c1CCCC2	ZINC000193597329	437710822	/nfs/dbraw/zinc/71/08/22/437710822.db2.gz	NVZJBJWMGFSBFT-CZUORRHYSA-N	0	0	332.400	0.869	10	10		ECCERN
COCC(=O)NC1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)C1	ZINC000185494957	610973802	/nfs/dbraw/zinc/97/38/02/610973802.db2.gz	IDDQMOZGSBMULN-UHFFFAOYSA-N	0	0	344.415	0.719	10	10		ECCERN
O=C1N[C@H](c2cc(O)cc(Br)c2O)N2CCOC[C@@H]12	ZINC000093883920	296394670	/nfs/dbraw/zinc/39/46/70/296394670.db2.gz	KMQKLEXBTDPOOB-ONGXEEELSA-N	0	0	329.150	0.690	10	10		ECCERN
CC(C)N1CCc2cc(CN3CCN4C(=O)CNC(=O)[C@@H]4C3)ccc21	ZINC000065456282	436663005	/nfs/dbraw/zinc/66/30/05/436663005.db2.gz	QHRBZFHIZPQKMS-KRWDZBQOSA-N	0	0	342.443	0.600	10	10		ECCERN
CC(C)(/N=N/C(C)(C)C1=NCCN1CCO)C1=NCCN1CCO	ZINC000034263352	436252236	/nfs/dbraw/zinc/25/22/36/436252236.db2.gz	AEZBIUBWOJAYOA-FMQUCBEESA-N	0	0	338.456	0.409	10	10		ECCERN
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NCc1ccc2c(c1)CCCN2C	ZINC000188805041	437571728	/nfs/dbraw/zinc/57/17/28/437571728.db2.gz	DBEHLLQFJIYDBG-NVXWUHKLSA-N	0	0	331.416	0.667	10	10		ECCERN
CC(=O)NC1=NC(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)S1	ZINC000618254462	440090832	/nfs/dbraw/zinc/09/08/32/440090832.db2.gz	BEWDZNQFHQPKOC-POHAHGRESA-N	0	0	340.386	0.353	10	10		ECCERN