smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc(C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000043965030	563121503	/nfs/dbraw/zinc/12/15/03/563121503.db2.gz	MSSWIMGBMKKALD-UGKGYDQZSA-N	1	0	437.496	4.268	40	5		IIBBRO
C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@+]2(C)C1	ZINC000252462128	569184666	/nfs/dbraw/zinc/18/46/66/569184666.db2.gz	QAQMWKSLGAVJOT-PYYHNXHWSA-N	1	0	444.680	4.031	40	5	biogenic	IIBBRO
C[NH+]1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1	ZINC000057313910	569430602	/nfs/dbraw/zinc/43/06/02/569430602.db2.gz	FZWXNIOMNYRADX-ACCUITESSA-N	1	0	432.480	4.259	40	5		IIBBRO
CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1	ZINC000006471602	556833715	/nfs/dbraw/zinc/83/37/15/556833715.db2.gz	OFXFCIJROMJWPW-SANMLTNESA-N	1	0	448.624	4.401	40	5		IIBBRO
C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N+]2(C)C1	ZINC000070670199	524428184	/nfs/dbraw/zinc/42/81/84/524428184.db2.gz	QAQMWKSLGAVJOT-DYFAIFGWSA-N	1	0	444.680	4.031	40	5		IIBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1	ZINC000016214760	568872950	/nfs/dbraw/zinc/87/29/50/568872950.db2.gz	WCWMBAXNJBUSJQ-UHFFFAOYSA-N	1	0	442.903	4.433	40	5		IIBBRO
O=[N+]([O-])c1ccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)cc1	ZINC000022408064	527379484	/nfs/dbraw/zinc/37/94/84/527379484.db2.gz	PQORCMRJNBIPMN-HXUWFJFHSA-N	1	0	431.310	4.008	40	5		IIBBRO
O=C(Nc1ccc(C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000026465382	563031990	/nfs/dbraw/zinc/03/19/90/563031990.db2.gz	MSSWIMGBMKKALD-SIKLNZKXSA-N	1	0	437.496	4.268	40	5		IIBBRO
O=C(Nc1ccc(C(=O)OC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000058487415	563143600	/nfs/dbraw/zinc/14/36/00/563143600.db2.gz	MSSWIMGBMKKALD-KNQAVFIVSA-N	1	0	437.496	4.268	40	5		IIBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OC	ZINC000016195128	568872490	/nfs/dbraw/zinc/87/24/90/568872490.db2.gz	QECXGZMEXFMJHH-UHFFFAOYSA-N	1	0	444.713	4.230	40	5		IIBBRO
C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1	ZINC000057315628	569430691	/nfs/dbraw/zinc/43/06/91/569430691.db2.gz	JOYPDJMHGLGCSC-ACCUITESSA-N	1	0	432.480	4.259	40	5		IIBBRO
COCC[NH2+]C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1C(C)C	ZINC000030883352	291382175	/nfs/dbraw/zinc/38/21/75/291382175.db2.gz	PUVPNARXDYRJBU-ZJOUEHCJSA-N	1	0	428.533	4.278	40	5	biogenic,in-vitro	IIBBRO
O=[N+]([O-])c1ccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)cc1	ZINC000022408065	527378526	/nfs/dbraw/zinc/37/85/26/527378526.db2.gz	PQORCMRJNBIPMN-FQEVSTJZSA-N	1	0	431.310	4.008	40	5		IIBBRO
O=[N+]([O-])c1cccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)c1	ZINC000022408071	527395022	/nfs/dbraw/zinc/39/50/22/527395022.db2.gz	ZYGNSZVOMJIKNX-FQEVSTJZSA-N	1	0	431.310	4.008	40	5		IIBBRO
O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1	ZINC000001750124	568897747	/nfs/dbraw/zinc/89/77/47/568897747.db2.gz	KDOTVTKLXJFQDD-UHFFFAOYSA-O	1	0	433.271	4.255	40	5		IIBBRO
O=C(Nc1ccc(C(=O)OC[C@H]2CCC[N@@H+]3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000001001041	562919976	/nfs/dbraw/zinc/91/99/76/562919976.db2.gz	MSSWIMGBMKKALD-DENIHFKCSA-N	1	0	437.496	4.268	40	5		IIBBRO
CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1[N+](=O)[O-]	ZINC000005949403	568739208	/nfs/dbraw/zinc/73/92/08/568739208.db2.gz	UOHGGGRIZKCWNT-UHFFFAOYSA-N	1	0	442.541	4.106	40	5		IIBBRO
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154377	569336211	/nfs/dbraw/zinc/33/62/11/569336211.db2.gz	JKGKKRNSHXLQHR-JXMROGBWSA-N	1	0	436.443	4.055	40	5		IIBBRO
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC	ZINC000016688367	568938108	/nfs/dbraw/zinc/93/81/08/568938108.db2.gz	IRMIDKDJBPXQHX-UHFFFAOYSA-N	1	0	438.322	4.356	40	5		IIBBRO
C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@+]2(C)C1	ZINC000252462127	569184710	/nfs/dbraw/zinc/18/47/10/569184710.db2.gz	QAQMWKSLGAVJOT-HIBPEXBCSA-N	1	0	444.680	4.031	40	5	biogenic	IIBBRO
CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1	ZINC000006471599	556833815	/nfs/dbraw/zinc/83/38/15/556833815.db2.gz	OFXFCIJROMJWPW-AREMUKBSSA-N	1	0	448.624	4.401	40	5		IIBBRO
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2	ZINC000408610754	557421643	/nfs/dbraw/zinc/42/16/43/557421643.db2.gz	SASMYIIOMMWCLW-UHFFFAOYSA-N	1	0	438.484	4.021	40	5		IIBBRO
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(OCC[NH+]2CCCC2)cc1	ZINC000001647518	132246179	/nfs/dbraw/zinc/24/61/79/132246179.db2.gz	VIYLUPSCDWSERJ-UHFFFAOYSA-N	1	0	431.448	4.023	40	5		IIBBRO
CC1=C[C@@H](C[NH+]2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000035442693	520881338	/nfs/dbraw/zinc/88/13/38/520881338.db2.gz	ODRJFQNKJAOSGH-ONTIZHBOSA-N	1	0	440.544	4.374	40	5	biogenic,in-vitro	IIBBRO
O=[N+]([O-])c1cccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)c1	ZINC000022408068	527393976	/nfs/dbraw/zinc/39/39/76/527393976.db2.gz	ZYGNSZVOMJIKNX-HXUWFJFHSA-N	1	0	431.310	4.008	40	5		IIBBRO
COC(=O)c1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000022076820	569402289	/nfs/dbraw/zinc/40/22/89/569402289.db2.gz	FKMQODYQSAORIG-UHFFFAOYSA-N	1	0	429.860	4.497	40	5		IIBBRO
CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563486	569404381	/nfs/dbraw/zinc/40/43/81/569404381.db2.gz	LFMFJAFYWUFHKR-UHFFFAOYSA-N	1	0	441.528	4.002	40	5		IIBBRO