smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1n[nH]c(C)c1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O	ZINC000408758187	447681014	/nfs/dbraw/zinc/68/10/14/447681014.db2.gz	WPEJSPBOXFJAHG-XYOKQWHBSA-N	0	2	325.328	1.605	40	10		EDCBLN
CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N(CC)C1=S	ZINC000016681450	441230840	/nfs/dbraw/zinc/23/08/40/441230840.db2.gz	ZJLSXIZMGUHSCA-UHFFFAOYSA-N	0	2	349.368	1.679	40	10		EDCBLN
CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1	ZINC000409391696	447683541	/nfs/dbraw/zinc/68/35/41/447683541.db2.gz	JMWFGRKHVUOFSM-FMIVXFBMSA-N	0	2	326.312	1.407	40	10		EDCBLN
CNC=C1C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O	ZINC000006796656	289789338	/nfs/dbraw/zinc/78/93/38/289789338.db2.gz	ZUKWPSLHTZNAJQ-TWGQIWQCSA-N	0	2	338.161	1.444	40	10		EDCBLN
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccco1	ZINC000408956912	447682052	/nfs/dbraw/zinc/68/20/52/447682052.db2.gz	ZFUATVNDNKUMJD-YRNVUSSQSA-N	0	2	326.264	1.675	40	10		EDCBLN
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc1O	ZINC000409392447	447683385	/nfs/dbraw/zinc/68/33/85/447683385.db2.gz	MQPYVIMPQUCZDA-XYOKQWHBSA-N	0	2	339.307	1.462	40	10		EDCBLN
CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)N(CC)C1=S	ZINC000016681457	441230902	/nfs/dbraw/zinc/23/09/02/441230902.db2.gz	XVNZSSYRFOEISK-UHFFFAOYSA-N	0	2	349.368	1.679	40	10		EDCBLN
Cc1n[nH]c(C)c1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	ZINC000408756746	257889422	/nfs/dbraw/zinc/88/94/22/257889422.db2.gz	JFLRIISGKROVEM-MDWZMJQESA-N	0	2	339.355	1.914	40	10		EDCBLN
Cc1[nH]n(-c2ccccc2)c(=O)c1C1(O)C(=O)c2ccccc2C1=O	ZINC000008782683	281701855	/nfs/dbraw/zinc/70/18/55/281701855.db2.gz	OOTZBOKPGAQKQT-HNNXBMFYSA-N	0	2	334.331	1.836	40	10		EDCBLN
COc1cc(Br)cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O	ZINC000033486977	441595157	/nfs/dbraw/zinc/59/51/57/441595157.db2.gz	JYCPRAFSYOAQHG-GMSGAONNSA-N	0	2	334.191	1.952	40	10		EDCBLN
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(C)C1=O	ZINC000005854866	440971397	/nfs/dbraw/zinc/97/13/97/440971397.db2.gz	IAOHPMJXVFPVEZ-OYGDSYQHSA-N	0	2	326.312	1.500	40	10		EDCBLN
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O	ZINC000005546921	440958557	/nfs/dbraw/zinc/95/85/57/440958557.db2.gz	IBRPJXOMSRNZKB-GHXNOFRVSA-N	0	2	340.339	1.192	40	10		EDCBLN
CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccco3)C2=O)cc1	ZINC000005673028	440965284	/nfs/dbraw/zinc/96/52/84/440965284.db2.gz	JAJDPWCBFFQFOP-UVTDQMKNSA-N	0	2	326.308	1.918	40	10		EDCBLN
Cc1cc(Br)c(N2C(=O)NC(=O)C(=CN)C2=O)cc1C	ZINC000008300827	301069007	/nfs/dbraw/zinc/06/90/07/301069007.db2.gz	NVJIERRBBXKLMQ-YVMONPNESA-N	0	2	338.161	1.491	40	10		EDCBLN
O=S(=O)(NCCc1c[nH+]c[nH]1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000005728808	440966967	/nfs/dbraw/zinc/96/69/67/440966967.db2.gz	ZARKUULIGXOCEA-UHFFFAOYSA-N	0	2	336.200	1.943	40	10		EDCBLN
O=S(=O)(NCCc1c[nH]c[nH+]1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000005728808	440966975	/nfs/dbraw/zinc/96/69/75/440966975.db2.gz	ZARKUULIGXOCEA-UHFFFAOYSA-N	0	2	336.200	1.943	40	10		EDCBLN
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1O	ZINC000033758518	441597426	/nfs/dbraw/zinc/59/74/26/441597426.db2.gz	FNQVMNJPXQONAS-XFXZXTDPSA-N	0	2	325.280	1.762	40	10		EDCBLN
C[NH+]1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])CC1	ZINC000019882079	290051595	/nfs/dbraw/zinc/05/15/95/290051595.db2.gz	BEJJFTHIWQNPCA-UHFFFAOYSA-N	0	2	325.217	1.635	40	10		EDCBLN
C[C@]1(O)Cc2cc(O)c3c(c2C(=O)C1)C(=O)c1cccc(O)c1C3=O	ZINC000006032158	440978185	/nfs/dbraw/zinc/97/81/85/440978185.db2.gz	JJOLHRYZQSDLSA-IBGZPJMESA-N	0	2	338.315	1.753	40	10	biogenic,in-vitro	EDCBLN
COc1cc(Br)cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O	ZINC000033486980	441595218	/nfs/dbraw/zinc/59/52/18/441595218.db2.gz	JYCPRAFSYOAQHG-XVKPBYJWSA-N	0	2	334.191	1.952	40	10		EDCBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(N3CCOCC3)cc2)[nH]1	ZINC000005331332	440948874	/nfs/dbraw/zinc/94/88/74/440948874.db2.gz	PFDIVRLXNHSQJZ-ZZXKWVIFSA-N	0	2	344.327	1.803	40	10		EDCBLN
Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1	ZINC000408953194	447681864	/nfs/dbraw/zinc/68/18/64/447681864.db2.gz	PAGUEZJMANBFIR-KPKJPENVSA-N	0	2	340.291	1.983	40	10		EDCBLN
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(O)c(O)c1	ZINC000408911701	447680610	/nfs/dbraw/zinc/68/06/10/447680610.db2.gz	CHIQZWTYDDTRFZ-WUXMJOGZSA-N	0	2	342.282	1.903	40	10		EDCBLN
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O	ZINC000059475166	441228818	/nfs/dbraw/zinc/22/88/18/441228818.db2.gz	RNWJMVVDLANJJL-UKTHLTGXSA-N	0	2	325.280	1.762	40	10		EDCBLN
O=C1c2ccccc2C(=O)[C@@H]([C@@H]2C(=O)c3ccccc3C(=O)C2=O)C1=O	ZINC000231401892	443135887	/nfs/dbraw/zinc/13/58/87/443135887.db2.gz	HWZMMHFVOCAUNC-ZIAGYGMSSA-N	0	2	346.294	1.515	40	10		EDCBLN
Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O	ZINC000408951899	447681716	/nfs/dbraw/zinc/68/17/16/447681716.db2.gz	KLBMNPIMUKSRKI-KPKJPENVSA-N	0	2	339.307	1.420	40	10		EDCBLN