smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(OC)c(-c2coc3cc4c(c([O-])c3c2=O)C=CC(C)(C)O4)cc1OC	ZINC000095486330	291264703	/nfs/dbraw/zinc/26/47/03/291264703.db2.gz	GYGPTQYOPPTMND-UHFFFAOYSA-N	-1	0	410.422	4.376	1	0	biogenic,in-vitro	HIAFRM
CC[C@@H](Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000000603845	581097502	/nfs/dbraw/zinc/09/75/02/581097502.db2.gz	VJMQPSAWRWCRIL-INIZCTEOSA-N	-1	0	423.431	4.340	1	0		HIAFRM
C[C@@H]1C[C@H](C)CN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)[O-])cc2)C1	ZINC000027561160	132491564	/nfs/dbraw/zinc/49/15/64/132491564.db2.gz	VYVITXCBCOLLKT-IYBDPMFKSA-N	-1	0	414.933	4.493	1	0		HIAFRM
C[C@@H](O)[C@@H](C)C(=O)c1c(O)c2c(c3c1OC(=O)C[C@@H]3c1ccccc1)OC(C)(C)C=C2	ZINC000013382712	291267500	/nfs/dbraw/zinc/26/75/00/291267500.db2.gz	LPOJHKDMSLEMHR-CKEIUWERSA-N	-1	0	422.477	4.217	1	0	biogenic,in-vitro	HIAFRM
CC(C)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@H](C(C)(C)O)O2	ZINC000003197580	571683476	/nfs/dbraw/zinc/68/34/76/571683476.db2.gz	PTQKDRQFGLKODH-GOSISDBHSA-N	-1	0	422.477	4.469	1	0	endogenous,in-man	HIAFRM
CC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)[O-])cc2)CC1	ZINC000027561847	132491590	/nfs/dbraw/zinc/49/15/90/132491590.db2.gz	RCYDLGFRVFYINU-UHFFFAOYSA-N	-1	0	400.906	4.247	1	0		HIAFRM
CCCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2	ZINC000013461266	291262685	/nfs/dbraw/zinc/26/26/85/291262685.db2.gz	OBYOQQBVJXSKIF-KRWDZBQOSA-N	-1	0	408.450	4.223	1	0	endogenous,in-man	HIAFRM
CCCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358369	534991790	/nfs/dbraw/zinc/99/17/90/534991790.db2.gz	IAZPXLCQCRLWJX-QFIPXVFZSA-N	-1	0	411.498	4.457	1	0		HIAFRM
CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000012358042	581097557	/nfs/dbraw/zinc/09/75/57/581097557.db2.gz	YSFRXMSOTXOZQZ-OAHLLOKOSA-N	-1	0	409.404	4.297	1	0		HIAFRM
CCO[C@@H](Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)[O-]	ZINC000034717777	581098278	/nfs/dbraw/zinc/09/82/78/581098278.db2.gz	QOQHJKLBIHRPEG-NRFANRHFSA-N	-1	0	410.470	4.089	1	0		HIAFRM
CC(C)CC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2	ZINC000003197581	571683054	/nfs/dbraw/zinc/68/30/54/571683054.db2.gz	PTQKDRQFGLKODH-SFHVURJKSA-N	-1	0	422.477	4.469	1	0	endogenous,in-man	HIAFRM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCCO2)cn1	ZINC000034717772	581094443	/nfs/dbraw/zinc/09/44/43/581094443.db2.gz	HEIMHRZFDOAASV-XMMPIXPASA-N	-1	0	422.481	4.233	1	0		HIAFRM
CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)[O-]	ZINC000026475587	581097770	/nfs/dbraw/zinc/09/77/70/581097770.db2.gz	HLFFVADRJBLYLA-SFHVURJKSA-N	-1	0	418.396	4.015	1	0		HIAFRM
O=C([O-])C[C@@H]1Sc2ccccc2N(Cc2nc3c(s2)c(F)cc(F)c3F)C1=O	ZINC000003777496	132268819	/nfs/dbraw/zinc/26/88/19/132268819.db2.gz	BUYWFAJWTSIACV-LBPRGKRZSA-N	-1	0	424.425	4.196	1	0		HIAFRM
Cc1oc(-c2ccccc2)nc1COc1ccc(CCC[C@@H]2OC(=O)[N-]C2=O)cc1	ZINC000003808332	581094470	/nfs/dbraw/zinc/09/44/70/581094470.db2.gz	MTUFZLVOIXMPKC-FQEVSTJZSA-N	-1	0	406.438	4.187	1	0		HIAFRM
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)[O-])[C@@H]21	ZINC000029551902	581095397	/nfs/dbraw/zinc/09/53/97/581095397.db2.gz	OOKAZRDERJMRCJ-MRWITBCHSA-N	-1	0	422.562	4.004	1	0	in-vitro	HIAFRM
CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000000602989	581097576	/nfs/dbraw/zinc/09/75/76/581097576.db2.gz	YSFRXMSOTXOZQZ-HNNXBMFYSA-N	-1	0	409.404	4.297	1	0		HIAFRM
CC1(C)SC[C@@H](CCCCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)[O-])OC3)S1	ZINC000043120840	581093653	/nfs/dbraw/zinc/09/36/53/581093653.db2.gz	CWVUHYDATSNIPG-SJORKVTESA-N	-1	0	409.573	4.296	1	0		HIAFRM
Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)[O-])n2nccn2)cc1	ZINC000049756196	581094418	/nfs/dbraw/zinc/09/44/18/581094418.db2.gz	MBNINRCJDJMURD-JOCHJYFZSA-N	-1	0	416.481	4.285	1	0		HIAFRM
Cc1oc(-c2ccccc2)nc1COc1ccc(CCC[C@H]2OC(=O)[N-]C2=O)cc1	ZINC000001539595	581094408	/nfs/dbraw/zinc/09/44/08/581094408.db2.gz	MTUFZLVOIXMPKC-HXUWFJFHSA-N	-1	0	406.438	4.187	1	0		HIAFRM
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)[O-])[C@H]21	ZINC000029551900	581095361	/nfs/dbraw/zinc/09/53/61/581095361.db2.gz	OOKAZRDERJMRCJ-GOUIKZQISA-N	-1	0	422.562	4.004	1	0	in-vitro	HIAFRM
O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(OCCC3(O)CCCCC3)c12	ZINC000085569501	291270656	/nfs/dbraw/zinc/27/06/56/291270656.db2.gz	UQXZPQZQTMIXKX-UHFFFAOYSA-N	-1	0	412.438	4.041	1	0	biogenic,in-vitro	HIAFRM
Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)[O-])n2nccn2)cc1	ZINC000013974182	581094395	/nfs/dbraw/zinc/09/43/95/581094395.db2.gz	MBNINRCJDJMURD-QFIPXVFZSA-N	-1	0	416.481	4.285	1	0	in-vitro	HIAFRM
CCO[C@H](Cc1ccc(OCCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)[O-]	ZINC000034717778	581098198	/nfs/dbraw/zinc/09/81/98/581098198.db2.gz	QOQHJKLBIHRPEG-OAQYLSRUSA-N	-1	0	410.470	4.089	1	0		HIAFRM
Cc1oc(-c2ccccc2)nc1CCCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1	ZINC000034717774	581094454	/nfs/dbraw/zinc/09/44/54/581094454.db2.gz	FJPNDQPXIIPWFS-DEOSSOPVSA-N	-1	0	422.481	4.233	1	0		HIAFRM
COc1ccc2c(c1OC)[C@@H](CC(=O)[O-])N(C)c1c-2ccc2cc3c(cc21)OCO3	ZINC000015043410	571729135	/nfs/dbraw/zinc/72/91/35/571729135.db2.gz	OZWQDEDYZWNLMM-MRXNPFEDSA-N	-1	0	407.422	4.218	1	0	endogenous,in-man	HIAFRM
CC1(C)SC[C@H](CCCCC(=O)Nc2ccc3c(c2)C[C@@H](C(=O)[O-])OC3)S1	ZINC000043120838	581093660	/nfs/dbraw/zinc/09/36/60/581093660.db2.gz	CWVUHYDATSNIPG-IRXDYDNUSA-N	-1	0	409.573	4.296	1	0		HIAFRM
CC1(C)SC[C@H](CCCCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)[O-])C3)S1	ZINC000043062370	581093661	/nfs/dbraw/zinc/09/36/61/581093661.db2.gz	IMKWGCNSYRUWJI-IRXDYDNUSA-N	-1	0	409.573	4.296	1	0		HIAFRM
C[C@H]1C[C@H](C)CN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)[O-])cc2)C1	ZINC000027561163	132491604	/nfs/dbraw/zinc/49/16/04/132491604.db2.gz	VYVITXCBCOLLKT-HOTGVXAUSA-N	-1	0	414.933	4.493	1	0		HIAFRM
C[C@@H](C(=O)c1c(O)c2c(c3c1OC(=O)C[C@@H]3c1ccccc1)OC(C)(C)C=C2)[C@H](C)O	ZINC000013382714	291267498	/nfs/dbraw/zinc/26/74/98/291267498.db2.gz	LPOJHKDMSLEMHR-JKIFEVAISA-N	-1	0	422.477	4.217	1	0	biogenic,in-vitro	HIAFRM
C[C@@H]1CCCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)[O-])cc2)C1	ZINC000027562079	132491538	/nfs/dbraw/zinc/49/15/38/132491538.db2.gz	KFVXXANBQKERJF-OAHLLOKOSA-N	-1	0	400.906	4.247	1	0		HIAFRM
CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)[O-]	ZINC000026475593	581097771	/nfs/dbraw/zinc/09/77/71/581097771.db2.gz	HLFFVADRJBLYLA-GOSISDBHSA-N	-1	0	418.396	4.015	1	0		HIAFRM
CC(C)C(=O)OC[C@@H]1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](CO)(C(=O)[O-])[C@H]1CC3	ZINC000070455268	291261586	/nfs/dbraw/zinc/26/15/86/291261586.db2.gz	FSQYXTHPPSJGNG-IFNKBIAVSA-N	-1	0	406.563	4.272	1	0	biogenic,in-vitro	HIAFRM
CC(C)=CCc1c2c(c(=O)c3c(O)c(-c4ccc(O)cc4)coc1-3)C[C@@H](C(C)(C)O)O2	ZINC000003645834	291261324	/nfs/dbraw/zinc/26/13/24/291261324.db2.gz	LKFQSODZCVNSSG-IBGZPJMESA-N	-1	0	422.477	4.454	1	0	biogenic,in-vitro	HIAFRM
COc1cc2c(c(OC)c1C([O-])=CC(=O)c1ccc3c(c1)OCO3)C=CC(C)(C)O2	ZINC000100104930	291265025	/nfs/dbraw/zinc/26/50/25/291265025.db2.gz	QCDMTOVBPFQXMT-UHFFFAOYSA-N	-1	0	410.422	4.072	1	0	biogenic,in-vitro	HIAFRM
CC1(C)SC[C@@H](CCCCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)[O-])C3)S1	ZINC000043062373	581093659	/nfs/dbraw/zinc/09/36/59/581093659.db2.gz	IMKWGCNSYRUWJI-SJORKVTESA-N	-1	0	409.573	4.296	1	0		HIAFRM
CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@](C)(COC(=O)CCC(=O)[O-])CCC[C@]21C	ZINC000045390912	291261119	/nfs/dbraw/zinc/26/11/19/291261119.db2.gz	POEUPUDPIRTZJS-WDJPJFJCSA-N	-1	0	402.531	4.332	1	0		HIAFRM
COc1ccccc1-c1c(F)c(F)c(NC(=O)C2=C(C(=O)[O-])CCC2)c(F)c1F	ZINC000003948048	581099376	/nfs/dbraw/zinc/09/93/76/581099376.db2.gz	HCXILGIDNGULJQ-UHFFFAOYSA-N	-1	0	409.335	4.422	1	0		HIAFRM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCCO2)cn1	ZINC000034717771	581094404	/nfs/dbraw/zinc/09/44/04/581094404.db2.gz	HEIMHRZFDOAASV-DEOSSOPVSA-N	-1	0	422.481	4.233	1	0		HIAFRM
C[C@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1CCCCC1	ZINC000027618008	132491656	/nfs/dbraw/zinc/49/16/56/132491656.db2.gz	OOFOACXCPZFTFT-HNNXBMFYSA-N	-1	0	400.906	4.448	1	0		HIAFRM
CCc1c(C(=O)[O-])cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12	ZINC000014954061	581093371	/nfs/dbraw/zinc/09/33/71/581093371.db2.gz	WHYDOZDJTWFLEP-UHFFFAOYSA-N	-1	0	412.453	4.132	1	0		HIAFRM
COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCc2ccccc2)c1=O	ZINC000085633030	291264748	/nfs/dbraw/zinc/26/47/48/291264748.db2.gz	UJLJSQRDKOSNAE-UHFFFAOYSA-N	-1	0	404.418	4.371	1	0	biogenic,in-vitro	HIAFRM
COc1cc2c(cc1OC)-c1c([O-])c3c(=O)c4c(cc-3oc1CO2)OC(C)(C)C=C4	ZINC000014768757	560226110	/nfs/dbraw/zinc/22/61/10/560226110.db2.gz	OAHQAFDPMFGAMP-UHFFFAOYSA-N	-1	0	408.406	4.259	1	0	biogenic,in-vitro	HIAFRM
COc1ccc2c(c1OC)[C@H](CC(=O)[O-])N(C)c1c-2ccc2cc3c(cc21)OCO3	ZINC000013458990	571701387	/nfs/dbraw/zinc/70/13/87/571701387.db2.gz	OZWQDEDYZWNLMM-INIZCTEOSA-N	-1	0	407.422	4.218	1	0	endogenous,in-man	HIAFRM
Cc1oc(-c2ccccc2)nc1CCCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1	ZINC000034717775	581094419	/nfs/dbraw/zinc/09/44/19/581094419.db2.gz	FJPNDQPXIIPWFS-XMMPIXPASA-N	-1	0	422.481	4.233	1	0		HIAFRM
CC[C@H](Cc1ccc(OC)c(C(=O)NCCc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000012358308	581097491	/nfs/dbraw/zinc/09/74/91/581097491.db2.gz	VJMQPSAWRWCRIL-MRXNPFEDSA-N	-1	0	423.431	4.340	1	0		HIAFRM