smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CN(C(=O)NCc2ccccc2)C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN21	ZINC000253401103	291217706	/nfs/dbraw/zinc/21/77/06/291217706.db2.gz	MMLXQYUIQKBFIG-NRFANRHFSA-N	1	1	408.546	2.882	40	10	biogenic,in-vitro	HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2c(O)ccc4ccccc42)C3)C[C@@H](C)O1	ZINC000012184658	132356215	/nfs/dbraw/zinc/35/62/15/132356215.db2.gz	XPOUFAOWDXDYMY-HZPDHXFCSA-N	1	1	420.513	2.801	40	10		HFCBMO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347287	558944174	/nfs/dbraw/zinc/94/41/74/558944174.db2.gz	OKZHUIUIGIUKAK-ROUUACIJSA-N	1	1	423.561	2.954	40	10		HFCBMO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347287	558944176	/nfs/dbraw/zinc/94/41/76/558944176.db2.gz	OKZHUIUIGIUKAK-ROUUACIJSA-N	1	1	423.561	2.954	40	10		HFCBMO
CCOc1ccc(O)c(C[N@@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1	ZINC000019532566	558912678	/nfs/dbraw/zinc/91/26/78/558912678.db2.gz	IMODHYGWKBGNJT-LJQANCHMSA-N	1	1	412.490	2.528	40	10		HFCBMO
CCOc1ccc(O)c(C[N@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1	ZINC000019532566	558912679	/nfs/dbraw/zinc/91/26/79/558912679.db2.gz	IMODHYGWKBGNJT-LJQANCHMSA-N	1	1	412.490	2.528	40	10		HFCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCC[C@]4(C)NC(=O)CCC[C@H]34)CC2)cc1	ZINC000585284681	559121279	/nfs/dbraw/zinc/12/12/79/559121279.db2.gz	VAXZJSSJZBITHE-UNMCSNQZSA-N	1	1	401.551	2.550	40	10		HFCBMO
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1	ZINC000103918244	560735008	/nfs/dbraw/zinc/73/50/08/560735008.db2.gz	STYXPFUIQUSLPR-SILNSSARSA-N	1	1	415.494	2.683	40	10		HFCBMO
Cc1ccc(O)c(C[N@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1	ZINC000257321005	568810638	/nfs/dbraw/zinc/81/06/38/568810638.db2.gz	VZRIFVXNFAKQBE-OAQYLSRUSA-N	1	1	404.894	2.879	40	10		HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2c(O)ccc4ccccc42)C3)C[C@H](C)O1	ZINC000012184662	132356110	/nfs/dbraw/zinc/35/61/10/132356110.db2.gz	XPOUFAOWDXDYMY-IYBDPMFKSA-N	1	1	420.513	2.801	40	10		HFCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CC[C@H]4[C@@H]3CCCCN4C(C)=O)CC2)cc1	ZINC000585283848	559120799	/nfs/dbraw/zinc/12/07/99/559120799.db2.gz	PGNKOBCGNJOMRJ-VXKWHMMOSA-N	1	1	401.551	2.502	40	10		HFCBMO
C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1	ZINC000020226861	523868524	/nfs/dbraw/zinc/86/85/24/523868524.db2.gz	WZKONWKATWOMBD-WIXUPIFPSA-N	1	1	401.557	2.608	40	10		HFCBMO
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)N2CC[NH+](C)CC2)C1=O	ZINC000020226865	558349325	/nfs/dbraw/zinc/34/93/25/558349325.db2.gz	DWIBCILMTUOJPL-GXDIDPINSA-N	1	1	401.557	2.608	40	10		HFCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCC[C@@H]4[C@H]3CCCCN4C(C)=O)CC2)cc1	ZINC000585283429	559120605	/nfs/dbraw/zinc/12/06/05/559120605.db2.gz	OGKWUMGCSFVDSW-DHIUTWEWSA-N	1	1	415.578	2.892	40	10		HFCBMO
CCN1CCc2cc(C[N@H+]3C[C@H]4C(=O)Nc5ccccc5C(=O)N[C@@]4(C)C3)ccc21	ZINC000012135367	558333822	/nfs/dbraw/zinc/33/38/22/558333822.db2.gz	MNQKSHAZMQTAKV-CYFREDJKSA-N	1	1	404.514	2.642	40	10		HFCBMO
Cc1cc(N2CCOCC2)ccc1C[N@@H+]1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1	ZINC000019570686	558929501	/nfs/dbraw/zinc/92/95/01/558929501.db2.gz	TYMWRLWONIPWAP-UHFFFAOYSA-N	1	1	417.513	2.535	40	10		HFCBMO
Cc1cc(N2CCOCC2)ccc1C[N@H+]1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1	ZINC000019570686	558929503	/nfs/dbraw/zinc/92/95/03/558929503.db2.gz	TYMWRLWONIPWAP-UHFFFAOYSA-N	1	1	417.513	2.535	40	10		HFCBMO
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2c(O)ccc4ccccc42)C3)C[C@H](C)O1	ZINC000072347306	558944182	/nfs/dbraw/zinc/94/41/82/558944182.db2.gz	XPOUFAOWDXDYMY-HOTGVXAUSA-N	1	1	420.513	2.801	40	10		HFCBMO
COc1cc(N2CCOCC2)c(OC)cc1C[N@H+]1CC[C@@](O)(c2ccc(C)cc2)C1	ZINC000019715740	558976934	/nfs/dbraw/zinc/97/69/34/558976934.db2.gz	PMFUYUSHNXUZLR-DEOSSOPVSA-N	1	1	412.530	2.942	40	10		HFCBMO
Cc1ccc(O)c(C[N@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)c1	ZINC000257321004	568810738	/nfs/dbraw/zinc/81/07/38/568810738.db2.gz	VZRIFVXNFAKQBE-NRFANRHFSA-N	1	1	404.894	2.879	40	10		HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347286	558944099	/nfs/dbraw/zinc/94/40/99/558944099.db2.gz	OKZHUIUIGIUKAK-HDICACEKSA-N	1	1	423.561	2.954	40	10		HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@H](C)O1	ZINC000072347286	558944103	/nfs/dbraw/zinc/94/41/03/558944103.db2.gz	OKZHUIUIGIUKAK-HDICACEKSA-N	1	1	423.561	2.954	40	10		HFCBMO
CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCOCC4)cc2)C3)CC1	ZINC000072347352	558944403	/nfs/dbraw/zinc/94/44/03/558944403.db2.gz	AZZAQRSVHXMUGF-UHFFFAOYSA-N	1	1	423.561	2.813	40	10		HFCBMO
CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCOCC4)cc2)C3)CC1	ZINC000072347352	558944407	/nfs/dbraw/zinc/94/44/07/558944407.db2.gz	AZZAQRSVHXMUGF-UHFFFAOYSA-N	1	1	423.561	2.813	40	10		HFCBMO
Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4O)C[C@H]2N(C)C3=O)cn1	ZINC000514289009	560033455	/nfs/dbraw/zinc/03/34/55/560033455.db2.gz	FCGWUJTXBPAXKX-KNQAVFIVSA-N	1	1	404.470	2.510	40	10	biogenic,in-vitro	HFCBMO
CCOc1ccc(O)c(C[N@@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1	ZINC000019532568	558912646	/nfs/dbraw/zinc/91/26/46/558912646.db2.gz	IMODHYGWKBGNJT-IBGZPJMESA-N	1	1	412.490	2.528	40	10		HFCBMO
CCOc1ccc(O)c(C[N@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)c1	ZINC000019532568	558912647	/nfs/dbraw/zinc/91/26/47/558912647.db2.gz	IMODHYGWKBGNJT-IBGZPJMESA-N	1	1	412.490	2.528	40	10		HFCBMO
COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)/C2=C(/C)NN2CC[NH+](C)CC2)cc1	ZINC000017093588	560868171	/nfs/dbraw/zinc/86/81/71/560868171.db2.gz	ROFNSXOJGAWMNS-PGMHBOJBSA-N	1	1	423.492	2.611	40	10		HFCBMO
C[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1	ZINC000020265604	568596532	/nfs/dbraw/zinc/59/65/32/568596532.db2.gz	LQPMAXSIJCUUHJ-SSZFMOIBSA-N	1	1	407.536	2.581	40	10		HFCBMO
CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1	ZINC000015674974	291220167	/nfs/dbraw/zinc/22/01/67/291220167.db2.gz	FSJRGGOONXUKTQ-MSOLQXFVSA-N	1	1	408.458	2.839	40	10	biogenic,in-vitro	HFCBMO
CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1	ZINC000015674974	291220169	/nfs/dbraw/zinc/22/01/69/291220169.db2.gz	FSJRGGOONXUKTQ-MSOLQXFVSA-N	1	1	408.458	2.839	40	10	biogenic,in-vitro	HFCBMO
O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCc1cnc[nH]1	ZINC000033542163	559208732	/nfs/dbraw/zinc/20/87/32/559208732.db2.gz	KSAUSRSBCYFSPD-VGOFMYFVSA-N	1	1	406.920	2.623	40	10		HFCBMO
Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1	ZINC000020356358	558357356	/nfs/dbraw/zinc/35/73/56/558357356.db2.gz	STNUDYAQYFOCAV-SAPNQHFASA-N	1	1	403.573	2.750	40	10		HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@@H](C)O1	ZINC000072347288	558944256	/nfs/dbraw/zinc/94/42/56/558944256.db2.gz	OKZHUIUIGIUKAK-QZTJIDSGSA-N	1	1	423.561	2.954	40	10		HFCBMO
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCC4)cc2)C3)C[C@@H](C)O1	ZINC000072347288	558944257	/nfs/dbraw/zinc/94/42/57/558944257.db2.gz	OKZHUIUIGIUKAK-QZTJIDSGSA-N	1	1	423.561	2.954	40	10		HFCBMO
Oc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(CN3CCCCC3)on2)CC[C@@H]1O	ZINC000096269008	291230635	/nfs/dbraw/zinc/23/06/35/291230635.db2.gz	XLQBSTWJFHDYMK-AJSBUHFISA-N	1	1	415.534	2.607	40	10	biogenic,in-vitro	HFCBMO
C[NH+]1CCN(C(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1	ZINC000020226863	558349351	/nfs/dbraw/zinc/34/93/51/558349351.db2.gz	ALLLMIGVNBZQDQ-PCAXMVLJSA-N	1	1	415.584	2.998	40	10		HFCBMO
COc1cc(N2CCOCC2)c(OC)cc1C[N@H+]1CC[C@](O)(c2ccc(C)cc2)C1	ZINC000019715741	558977027	/nfs/dbraw/zinc/97/70/27/558977027.db2.gz	PMFUYUSHNXUZLR-XMMPIXPASA-N	1	1	412.530	2.942	40	10		HFCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCCC[C@@H]4CN(C(C)=O)CC[C@@H]43)CC2)cc1	ZINC000585282826	559120384	/nfs/dbraw/zinc/12/03/84/559120384.db2.gz	BAWPGIOPBZGJDD-OFNKIYASSA-N	1	1	415.578	2.749	40	10		HFCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCCC[C@@H]4[C@H]3CCN4C(C)=O)CC2)cc1	ZINC000585282578	559120231	/nfs/dbraw/zinc/12/02/31/559120231.db2.gz	HFENOYHTCAWKLJ-FGZHOGPDSA-N	1	1	401.551	2.502	40	10		HFCBMO