smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C[NH+](C)C)nn1	ZINC000003838647	483408788	/nfs/dbraw/zinc/40/87/88/483408788.db2.gz	ARTRYHKUYFBLMW-BMFZPTHFSA-N	2	2	350.467	-0.187	40	0	biogenic,in-vitro	FBABLP
C[NH+]1CCN(C(=O)OCCOCCOC(=O)N2CC[NH+](C)CC2)CC1	ZINC000004803818	485311818	/nfs/dbraw/zinc/31/18/18/485311818.db2.gz	LPVLXIFZGFCKJU-UHFFFAOYSA-N	2	2	358.439	-0.229	40	0		FBABLP
Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@@H]2c1cccnc1	ZINC000009265111	484384379	/nfs/dbraw/zinc/38/43/79/484384379.db2.gz	ZBNTZGBDWANWEZ-INIZCTEOSA-N	2	2	369.429	-0.115	40	0		FBABLP
Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@H]2c1cccnc1	ZINC000009265113	484383692	/nfs/dbraw/zinc/38/36/92/484383692.db2.gz	ZBNTZGBDWANWEZ-MRXNPFEDSA-N	2	2	369.429	-0.115	40	0		FBABLP
O[C@@H](COCCOCCOCC[NH+]1CCOCC1)C[NH+]1CCOCC1	ZINC000020247358	527658375	/nfs/dbraw/zinc/65/83/75/527658375.db2.gz	TYJUVYCLYMSJKG-QGZVFWFLSA-N	2	2	362.467	-0.939	40	0		FBABLP
O[C@H](COCCOCCOCC[NH+]1CCOCC1)C[NH+]1CCOCC1	ZINC000020247362	526283365	/nfs/dbraw/zinc/28/33/65/526283365.db2.gz	TYJUVYCLYMSJKG-KRWDZBQOSA-N	2	2	362.467	-0.939	40	0		FBABLP
NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3)[C@@H]2O)CC1	ZINC000020463877	220327695	/nfs/dbraw/zinc/32/76/95/220327695.db2.gz	QACSOZYSYXHILB-ZQOJQMTGSA-N	2	2	361.442	-0.173	40	0	biogenic,in-vitro	FBABLP
Cn1cccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCC(C(N)=O)CC2)[C@H]1O	ZINC000020463893	220327857	/nfs/dbraw/zinc/32/78/57/220327857.db2.gz	AVRLWTCZBLLVTI-MAPUTHEBSA-N	2	2	364.446	-0.835	40	0	biogenic,in-vitro	FBABLP
NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccncc3)[C@@H]2O)CC1	ZINC000020463902	220328074	/nfs/dbraw/zinc/32/80/74/220328074.db2.gz	UNUHPSYBAODBCW-MAPUTHEBSA-N	2	2	362.430	-0.778	40	0	biogenic,in-vitro	FBABLP
COC[C@H]1CCC[N@@H+]1[C@H]1[C@@H](C[NH2+]C2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O	ZINC000020465325	206331895	/nfs/dbraw/zinc/33/18/95/206331895.db2.gz	PJEWWGCZLSFARK-DFBDCSAJSA-N	3	2	357.495	-0.730	40	0	biogenic,in-vitro	FBABLP
C[N@@H+](CCc1ccccn1)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O	ZINC000020465915	522965141	/nfs/dbraw/zinc/96/51/41/522965141.db2.gz	FOJJSBBXTXCBLG-YDZRNGNQSA-N	2	2	365.474	-0.186	40	0	biogenic,in-vitro	FBABLP
C[N@H+](CCc1ccccn1)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O	ZINC000020465915	522965133	/nfs/dbraw/zinc/96/51/33/522965133.db2.gz	FOJJSBBXTXCBLG-YDZRNGNQSA-N	2	2	365.474	-0.186	40	0	biogenic,in-vitro	FBABLP
OCC[NH+]1CCN(c2cc(Cl)nc(N3CC[NH+](CCO)CC3)n2)CC1	ZINC000031937728	483550847	/nfs/dbraw/zinc/55/08/47/483550847.db2.gz	YOBPZQKKOVTXEJ-UHFFFAOYSA-N	2	2	370.885	-0.641	40	0		FBABLP
CC(=O)N1CCC([N@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3Cc2[nH+]ccn2C)CC1	ZINC000067897349	485066509	/nfs/dbraw/zinc/06/65/09/485066509.db2.gz	CLPLNKIWDXSPLS-CVEARBPZSA-N	2	2	361.446	-0.157	40	0	biogenic,in-vitro	FBABLP
CC(=O)N1CCC([N@@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3Cc2[nH+]ccn2C)CC1	ZINC000067897349	485066505	/nfs/dbraw/zinc/06/65/05/485066505.db2.gz	CLPLNKIWDXSPLS-CVEARBPZSA-N	2	2	361.446	-0.157	40	0	biogenic,in-vitro	FBABLP
C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)CC1	ZINC000077265422	208199902	/nfs/dbraw/zinc/19/99/02/208199902.db2.gz	QLXZPIMLYPYHCI-ZACQAIPSSA-N	2	2	369.487	-0.223	40	0	biogenic,in-vitro	FBABLP
C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O	ZINC000096077136	222013399	/nfs/dbraw/zinc/01/33/99/222013399.db2.gz	DREFCGFCPZNEJX-HNNXBMFYSA-N	2	2	352.479	-0.138	40	0		FBABLP
C[NH+](C)CCN1CC[N@H+](C)C2(CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O	ZINC000096077136	222013396	/nfs/dbraw/zinc/01/33/96/222013396.db2.gz	DREFCGFCPZNEJX-HNNXBMFYSA-N	2	2	352.479	-0.138	40	0		FBABLP
C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(C(=O)[C@H]3CCCO3)CC2)C1=O	ZINC000096077137	222013356	/nfs/dbraw/zinc/01/33/56/222013356.db2.gz	DREFCGFCPZNEJX-OAHLLOKOSA-N	2	2	352.479	-0.138	40	0		FBABLP
C[NH+](C)CCN1CC[N@H+](C)C2(CCN(C(=O)[C@H]3CCCO3)CC2)C1=O	ZINC000096077137	222013352	/nfs/dbraw/zinc/01/33/52/222013352.db2.gz	DREFCGFCPZNEJX-OAHLLOKOSA-N	2	2	352.479	-0.138	40	0		FBABLP
C[NH+](C)CCN1CC[N@@H+](C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O	ZINC000096230063	209141123	/nfs/dbraw/zinc/14/11/23/209141123.db2.gz	GJZPDSTWCPTLHB-UHFFFAOYSA-N	2	2	358.508	-0.351	40	0		FBABLP
C[NH+](C)CCN1CC[N@H+](C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O	ZINC000096230063	209141121	/nfs/dbraw/zinc/14/11/21/209141121.db2.gz	GJZPDSTWCPTLHB-UHFFFAOYSA-N	2	2	358.508	-0.351	40	0		FBABLP
COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)[C@@H]1O	ZINC000096533301	222124082	/nfs/dbraw/zinc/12/40/82/222124082.db2.gz	YSCDXSVUBYJPNS-OVYGPGRDSA-N	2	2	352.387	-0.406	40	0	biogenic,in-vitro	FBABLP
CN1CC[NH+](CCCc2nnc(CCCN3CC[NH+](C)CC3)n2N)CC1	ZINC000225149806	483891790	/nfs/dbraw/zinc/89/17/90/483891790.db2.gz	SXDJRJSUPTYYHJ-UHFFFAOYSA-N	2	2	364.542	-0.648	40	0		FBABLP
C[NH+]1CCN(CCCc2nnc(CCCN3CC[NH+](C)CC3)n2N)CC1	ZINC000225149806	483891787	/nfs/dbraw/zinc/89/17/87/483891787.db2.gz	SXDJRJSUPTYYHJ-UHFFFAOYSA-N	2	2	364.542	-0.648	40	0		FBABLP
Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CCC3)[C@@H](O)[C@H]2O1	ZINC000225520137	206118599	/nfs/dbraw/zinc/11/85/99/206118599.db2.gz	YTKPQKHETMLRLL-HFGWPOCOSA-N	2	2	364.446	-0.146	40	0	biogenic,in-vitro	FBABLP
CC(C)[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3[nH+]ccn3C)O[C@@H]2[C@@H]1O	ZINC000225520192	484819541	/nfs/dbraw/zinc/81/95/41/484819541.db2.gz	XYMNGYMBHADTNA-ZJVPAZETSA-N	2	2	352.435	-0.290	40	0	biogenic,in-vitro	FBABLP
COCC(=O)N[C@@H]1C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257203219	484055482	/nfs/dbraw/zinc/05/54/82/484055482.db2.gz	APCUSSMXXGKEOU-QZTJIDSGSA-N	2	2	363.458	-0.174	40	0		FBABLP
COCC(=O)N[C@@H]1C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257203219	484055475	/nfs/dbraw/zinc/05/54/75/484055475.db2.gz	APCUSSMXXGKEOU-QZTJIDSGSA-N	2	2	363.458	-0.174	40	0		FBABLP
CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257215150	484056844	/nfs/dbraw/zinc/05/68/44/484056844.db2.gz	COXOIUZIIXQUGG-IAGOWNOFSA-N	2	2	369.487	-0.387	40	0		FBABLP
CS(=O)(=O)N[C@@H]1C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000257215150	484056838	/nfs/dbraw/zinc/05/68/38/484056838.db2.gz	COXOIUZIIXQUGG-IAGOWNOFSA-N	2	2	369.487	-0.387	40	0		FBABLP
Nc1nc2c(c(N)[nH+]1)C[C@]1(COCCN(C(=O)CC3CC[NH2+]CC3)C1)O2	ZINC000257299634	534748440	/nfs/dbraw/zinc/74/84/40/534748440.db2.gz	RQWIOKSHMYHHOG-KRWDZBQOSA-N	2	2	362.434	-0.437	40	0		FBABLP
Nc1nc(N)c2c([nH+]1)O[C@]1(C2)COCCN(C(=O)CC2CC[NH2+]CC2)C1	ZINC000257299634	534748437	/nfs/dbraw/zinc/74/84/37/534748437.db2.gz	RQWIOKSHMYHHOG-KRWDZBQOSA-N	2	2	362.434	-0.437	40	0		FBABLP
Nc1nc2c(c(N)[nH+]1)C[C@@]1(COCCN(C(=O)CC3CC[NH2+]CC3)C1)O2	ZINC000257299635	534748334	/nfs/dbraw/zinc/74/83/34/534748334.db2.gz	RQWIOKSHMYHHOG-QGZVFWFLSA-N	2	2	362.434	-0.437	40	0		FBABLP
Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)COCCN(C(=O)CC2CC[NH2+]CC2)C1	ZINC000257299635	534748326	/nfs/dbraw/zinc/74/83/26/534748326.db2.gz	RQWIOKSHMYHHOG-QGZVFWFLSA-N	2	2	362.434	-0.437	40	0		FBABLP
OCCCNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccncc2)[nH+]1	ZINC000328963506	210127006	/nfs/dbraw/zinc/12/70/06/210127006.db2.gz	BPLWJIHMITVXMW-UHFFFAOYSA-N	2	2	358.446	-0.079	40	0		FBABLP
C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)[nH+]1	ZINC000328970803	484114966	/nfs/dbraw/zinc/11/49/66/484114966.db2.gz	DMNYKIHBVWJLAQ-HNNXBMFYSA-N	2	2	371.489	-0.166	40	0		FBABLP
C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccncc2)[nH+]1	ZINC000328970805	223126954	/nfs/dbraw/zinc/12/69/54/223126954.db2.gz	DMNYKIHBVWJLAQ-OAHLLOKOSA-N	2	2	371.489	-0.166	40	0		FBABLP
C[NH+]1CCN(CCNc2cc(-c3ccncc3)[nH+]c(NCCCO)n2)CC1	ZINC000329012651	484113893	/nfs/dbraw/zinc/11/38/93/484113893.db2.gz	MLMMPNOZAUMBTR-UHFFFAOYSA-N	2	2	371.489	-0.164	40	0		FBABLP
C[NH+]1CCN(CCNc2cc(-c3cccnc3)[nH+]c(NCCCO)n2)CC1	ZINC000329046543	529771643	/nfs/dbraw/zinc/77/16/43/529771643.db2.gz	UBWWWVFYWDAYGQ-UHFFFAOYSA-N	2	2	371.489	-0.164	40	0		FBABLP
C[NH+]1CCN(CCNc2cc(-c3ccncc3)[nH+]c(NCCO)n2)CC1	ZINC000329047188	210133320	/nfs/dbraw/zinc/13/33/20/210133320.db2.gz	UFKBVBXVCCCNAS-UHFFFAOYSA-N	2	2	357.462	-0.554	40	0		FBABLP
C[C@@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)[nH+]1	ZINC000329052568	210133876	/nfs/dbraw/zinc/13/38/76/210133876.db2.gz	VCKRUIPMHLJKCN-HNNXBMFYSA-N	2	2	371.489	-0.166	40	0		FBABLP
C[C@H](CO)Nc1nc(NCCN2CC[NH+](C)CC2)cc(-c2cccnc2)[nH+]1	ZINC000329052570	484114669	/nfs/dbraw/zinc/11/46/69/484114669.db2.gz	VCKRUIPMHLJKCN-OAHLLOKOSA-N	2	2	371.489	-0.166	40	0		FBABLP
C[NH+]1CCN(CCNc2cc(-c3cccnc3)[nH+]c(NCCO)n2)CC1	ZINC000329054084	484114916	/nfs/dbraw/zinc/11/49/16/484114916.db2.gz	VJNNXLJZNIMMCZ-UHFFFAOYSA-N	2	2	357.462	-0.554	40	0		FBABLP
CS(=O)(=O)c1ccc(C[NH2+][C@H]2CO[C@@H](C[NH+]3CCOCC3)[C@@H]2O)cc1	ZINC000514289602	483887088	/nfs/dbraw/zinc/88/70/88/483887088.db2.gz	WJFXLYHBRQHWJG-YESZJQIVSA-N	2	2	370.471	-0.360	40	0	biogenic,in-vitro	FBABLP
CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H]([NH2+]Cc3nccn3C)[C@H]2O)CC1	ZINC000514289643	483886859	/nfs/dbraw/zinc/88/68/59/483886859.db2.gz	XQZUTFCASPYKQE-YQQAZPJKSA-N	2	2	351.451	-0.808	40	0	biogenic,in-vitro	FBABLP
CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H]([NH2+]Cc3nccn3C)[C@H]2O)CC1	ZINC000514289643	483886858	/nfs/dbraw/zinc/88/68/58/483886858.db2.gz	XQZUTFCASPYKQE-YQQAZPJKSA-N	2	2	351.451	-0.808	40	0	biogenic,in-vitro	FBABLP
CCc1[nH+]ccn1CCC(=O)N1CC[NH+]([C@@H]2COC[C@@H](O)[C@H]2O)CC1	ZINC000585288026	483830677	/nfs/dbraw/zinc/83/06/77/483830677.db2.gz	NHMCIKAWLIRSAO-CPUCHLNUSA-N	2	2	352.435	-0.900	40	0		FBABLP
CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000585290329	483830637	/nfs/dbraw/zinc/83/06/37/483830637.db2.gz	BQEQNTDTWRIPFF-JFDPMQLKSA-N	2	2	367.490	-0.053	40	0		FBABLP
O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000585290581	483830838	/nfs/dbraw/zinc/83/08/38/483830838.db2.gz	FOFAVSGGXGGWDS-FMYXEWMUSA-N	2	2	353.463	-0.395	40	0		FBABLP
O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000585290992	483831321	/nfs/dbraw/zinc/83/13/21/483831321.db2.gz	KADCZYXYEZOYNO-JFDPMQLKSA-N	2	2	367.490	-0.005	40	0		FBABLP
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CC[NH+]2CCCC2)C1	ZINC000585291378	483831118	/nfs/dbraw/zinc/83/11/18/483831118.db2.gz	OKXVOPMRTMLDLV-SJORKVTESA-N	2	2	369.487	-0.532	40	0		FBABLP
CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O	ZINC000585291661	483831385	/nfs/dbraw/zinc/83/13/85/483831385.db2.gz	RGLKLQJDZDTQRS-USTLUXKUSA-N	2	2	353.463	-0.443	40	0		FBABLP