smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2nc(C(=O)c3ccc(F)c([O-])c3)sc2c1	ZINC000095556523	185379735	/nfs/dbraw/zinc/37/97/35/185379735.db2.gz	PKFJPFABNDZIRG-UHFFFAOYSA-N	-1	1	303.314	3.381	1	0		DGAFMM
O=C1[N-]C(=O)C(=Cc2cccc(OC(F)(F)C(F)F)c2)S1	ZINC000040972976	183153321	/nfs/dbraw/zinc/15/33/21/183153321.db2.gz	LZYNQCBXFYBAGT-YVMONPNESA-N	-1	1	321.251	3.247	1	0		DGAFMM
CN(C(=O)c1ccc(F)c([O-])c1)c1nc2ccc(O)cc2s1	ZINC000095556258	185379710	/nfs/dbraw/zinc/37/97/10/185379710.db2.gz	VNFKNZZMHWECIY-UHFFFAOYSA-N	-1	1	318.329	3.123	1	0		DGAFMM
CC[C@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccc(F)cc2)O1	ZINC000072136043	191047073	/nfs/dbraw/zinc/04/70/73/191047073.db2.gz	ICUPNNXGYLNISZ-GWCFXTLKSA-N	-1	1	306.362	3.012	3	0		DGAFMM
O=C([O-])c1c[nH]c2ccc(Cc3cccc(Cl)c3)cc2c1=O	ZINC000042921656	183318120	/nfs/dbraw/zinc/31/81/20/183318120.db2.gz	TVDJKFVGGSSMOS-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
O=C(O)c1c[n-]c2ccc(Cc3cccc(Cl)c3)cc2c1=O	ZINC000042921656	183318122	/nfs/dbraw/zinc/31/81/22/183318122.db2.gz	TVDJKFVGGSSMOS-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
Cc1cc(C)nc([N-]c2nc([C@H](N)c3ccccc3)cs2)n1	ZINC000061902791	184193500	/nfs/dbraw/zinc/19/35/00/184193500.db2.gz	KOLILRDHMUTGSW-CQSZACIVSA-N	-1	1	311.414	3.342	3	0		DGAFMM
CC[C@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccc(F)cc2)O1	ZINC000072136045	191046193	/nfs/dbraw/zinc/04/61/93/191046193.db2.gz	ICUPNNXGYLNISZ-GXFFZTMASA-N	-1	1	306.362	3.012	3	0		DGAFMM
COc1ccc(CNC(=O)c2ccc3ccc(C)nc3c2[O-])cc1	ZINC000040836156	183140178	/nfs/dbraw/zinc/14/01/78/183140178.db2.gz	SGIUYYLUJCYNMB-UHFFFAOYSA-N	-1	1	322.364	3.187	1	0		DGAFMM
CN(C)c1c2ccccc2[nH]c(=O)c1-c1nc2ccccc2[n-]1	ZINC000040429756	183066134	/nfs/dbraw/zinc/06/61/34/183066134.db2.gz	UYTJXDFQTNTAET-UHFFFAOYSA-N	-1	1	304.353	3.137	1	0		DGAFMM
COc1ccc([C@@H](N[C@H](C)c2ccccc2)[P@](=O)([O-])O)cc1	ZINC000040380087	183058441	/nfs/dbraw/zinc/05/84/41/183058441.db2.gz	SMDIVUHOEDWVRD-WBMJQRKESA-N	-1	1	321.313	3.222	1	0		DGAFMM
Cc1ccc(CNC(=O)c2ccc3ccc(C)nc3c2[O-])cc1	ZINC000040894389	183147101	/nfs/dbraw/zinc/14/71/01/183147101.db2.gz	VJTZEUDIRPJEHU-UHFFFAOYSA-N	-1	1	306.365	3.487	1	0		DGAFMM
N[C@H](c1csc([N-]c2ncccn2)n1)c1ccccc1Cl	ZINC000061925761	184195656	/nfs/dbraw/zinc/19/56/56/184195656.db2.gz	BHEWSDFXDCPMDH-LBPRGKRZSA-N	-1	1	317.805	3.378	3	0		DGAFMM
COc1cccc(-c2cc(-c3ccc(OC)cc3[O-])nc(N)n2)c1	ZINC000073385842	191310978	/nfs/dbraw/zinc/31/09/78/191310978.db2.gz	LMMXGAWEJRKTLR-UHFFFAOYSA-N	-1	1	323.352	3.116	1	0		DGAFMM
Cc1ccc([O-])c(C(=O)c2cnn(-c3ccc(F)c(F)c3)c2)c1	ZINC000058590898	184123977	/nfs/dbraw/zinc/12/39/77/184123977.db2.gz	CJJIUPXFTGVOKH-UHFFFAOYSA-N	-1	1	314.291	3.396	1	0		DGAFMM
O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c([O-])c1	ZINC000095556286	185379573	/nfs/dbraw/zinc/37/95/73/185379573.db2.gz	IRWLRRFQPKSUGH-UHFFFAOYSA-N	-1	1	304.302	3.099	1	0		DGAFMM
COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)c([O-])c1	ZINC000082155486	192362646	/nfs/dbraw/zinc/36/26/46/192362646.db2.gz	MSOKYWVKHRKCOK-UHFFFAOYSA-N	-1	1	311.316	3.246	1	0		DGAFMM
O=C1c2ccc([O-])cc2C(=O)N1c1cccc2c(O)cccc21	ZINC000028818099	581101549	/nfs/dbraw/zinc/10/15/49/581101549.db2.gz	MNDVGMQESBSTIH-UHFFFAOYSA-N	-1	1	305.289	3.052	1	0		DGAFMM
COc1ccc([C@H](N[C@@H](C)c2ccccc2)[P@](=O)([O-])O)cc1	ZINC000040424438	183065312	/nfs/dbraw/zinc/06/53/12/183065312.db2.gz	SMDIVUHOEDWVRD-BLLLJJGKSA-N	-1	1	321.313	3.222	1	0		DGAFMM
O=C([O-])c1c[nH]c2ccc(Cc3ccccc3Cl)cc2c1=O	ZINC000043070854	183334565	/nfs/dbraw/zinc/33/45/65/183334565.db2.gz	NEVFQPCVHAVFMX-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
O=C(O)c1c[n-]c2ccc(Cc3ccccc3Cl)cc2c1=O	ZINC000043070854	183334568	/nfs/dbraw/zinc/33/45/68/183334568.db2.gz	NEVFQPCVHAVFMX-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
COc1ccc(-c2cc(-c3ccc(OC)cc3[O-])nc(N)n2)cc1	ZINC000073258695	191296959	/nfs/dbraw/zinc/29/69/59/191296959.db2.gz	MMONQBVOVAPLSQ-UHFFFAOYSA-N	-1	1	323.352	3.116	1	0		DGAFMM
Cc1ccc2ccc(C(=O)NCc3ccc(F)cc3)c([O-])c2n1	ZINC000040829431	183139622	/nfs/dbraw/zinc/13/96/22/183139622.db2.gz	PYJOUFUNFCNSTM-UHFFFAOYSA-N	-1	1	310.328	3.318	1	0		DGAFMM
O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc([O-])cc1F	ZINC000043206283	183344028	/nfs/dbraw/zinc/34/40/28/183344028.db2.gz	NEIJHABNKRJMLU-UHFFFAOYSA-N	-1	1	322.679	3.116	1	0		DGAFMM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccccc3O)s2)S1	ZINC000040566746	183103736	/nfs/dbraw/zinc/10/37/36/183103736.db2.gz	NJHZBRVFFMLILK-GHXNOFRVSA-N	-1	1	303.364	3.445	1	0		DGAFMM
CCCc1nc2sc3c(c2c2n[n-]c(=S)n21)CCCC3	ZINC000040972274	183153420	/nfs/dbraw/zinc/15/34/20/183153420.db2.gz	CNQQQZIFXJLOOA-UHFFFAOYSA-N	-1	1	304.444	3.459	1	0		DGAFMM
Clc1ccc([C@H]2CC(c3nn[n-]n3)=NN2c2ccccc2)cc1	ZINC000073164712	191286961	/nfs/dbraw/zinc/28/69/61/191286961.db2.gz	XJDRRGVTMQXQNX-OAHLLOKOSA-N	-1	1	324.775	3.209	1	0		DGAFMM
Fc1cccc(Nc2nc(-c3nnn[n-]3)cc3sccc32)c1	ZINC000066101642	184389221	/nfs/dbraw/zinc/38/92/21/184389221.db2.gz	USQGJHATKLPLMN-UHFFFAOYSA-N	-1	1	312.333	3.359	1	0		DGAFMM
Fc1cccc(Nc2nc(-c3nn[n-]n3)cc3sccc32)c1	ZINC000066101642	184389223	/nfs/dbraw/zinc/38/92/23/184389223.db2.gz	USQGJHATKLPLMN-UHFFFAOYSA-N	-1	1	312.333	3.359	1	0		DGAFMM
Nc1cc(=O)[n-]c(SCc2ccc(-c3ccccc3)cc2)n1	ZINC000038982823	183013655	/nfs/dbraw/zinc/01/36/55/183013655.db2.gz	UILOIZNPVUATLC-UHFFFAOYSA-N	-1	1	309.394	3.311	1	0		DGAFMM
N[C@@H](c1csc([N-]c2ncccn2)n1)c1ccccc1Cl	ZINC000061925762	184195633	/nfs/dbraw/zinc/19/56/33/184195633.db2.gz	BHEWSDFXDCPMDH-GFCCVEGCSA-N	-1	1	317.805	3.378	3	0		DGAFMM
O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc([O-])c1F	ZINC000095554209	185379718	/nfs/dbraw/zinc/37/97/18/185379718.db2.gz	WAIPUKHVRXNDDF-UHFFFAOYSA-N	-1	1	322.292	3.238	1	0		DGAFMM
Clc1ccc([C@@H]2CC(c3nn[n-]n3)=NN2c2ccccc2)cc1	ZINC000073164710	191286987	/nfs/dbraw/zinc/28/69/87/191286987.db2.gz	XJDRRGVTMQXQNX-HNNXBMFYSA-N	-1	1	324.775	3.209	1	0		DGAFMM
COc1cccc(-c2c([O-])c3c(N)cc(Cl)cc3[nH]c2=O)c1	ZINC000043070331	183334099	/nfs/dbraw/zinc/33/40/99/183334099.db2.gz	NNTJILZDYDPORS-UHFFFAOYSA-N	-1	1	316.744	3.145	1	0		DGAFMM
Cc1c(Cc2c(F)cccc2F)nc(SC(C)C)[n-]c1=O	ZINC000013474577	581092021	/nfs/dbraw/zinc/09/20/21/581092021.db2.gz	GENVKPWACMTLDQ-UHFFFAOYSA-N	-1	1	310.369	3.448	1	0		DGAFMM
COc1ccc(-c2cc(-c3cccc(C)c3)nc(N)n2)c([O-])c1	ZINC000082150043	192362109	/nfs/dbraw/zinc/36/21/09/192362109.db2.gz	LVXMKVZENHYGKJ-UHFFFAOYSA-N	-1	1	307.353	3.415	1	0		DGAFMM
O=C(Nc1nc2ccc(O)cc2s1)c1cccc([O-])c1F	ZINC000095553807	185379441	/nfs/dbraw/zinc/37/94/41/185379441.db2.gz	LPVRDSFQKVCESR-UHFFFAOYSA-N	-1	1	304.302	3.099	1	0		DGAFMM
O=CNc1cccc(C(=O)NC2CCCCCCCC2)c1[O-]	ZINC000095558913	185379861	/nfs/dbraw/zinc/37/98/61/185379861.db2.gz	DRNPWCBKGYRDSE-UHFFFAOYSA-N	-1	1	304.390	3.193	1	0		DGAFMM
CC[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccc(F)cc2)O1	ZINC000072136042	191046120	/nfs/dbraw/zinc/04/61/20/191046120.db2.gz	ICUPNNXGYLNISZ-MFKMUULPSA-N	-1	1	306.362	3.012	3	0		DGAFMM
COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N)n2)c([O-])c1	ZINC000073292512	191301167	/nfs/dbraw/zinc/30/11/67/191301167.db2.gz	JTYSWWNADOQZHO-UHFFFAOYSA-N	-1	1	307.353	3.415	1	0		DGAFMM
CC(C)c1ccc2occ(C=C3SC(=O)[N-]C3=O)c(=O)c2c1	ZINC000040846904	183140753	/nfs/dbraw/zinc/14/07/53/183140753.db2.gz	ILONWAFTAOWDOK-AWNIVKPZSA-N	-1	1	315.350	3.240	1	0		DGAFMM
Cc1ccc2ccc(C(=O)NCCc3ccc(F)cc3)c([O-])c2n1	ZINC000040896962	183147449	/nfs/dbraw/zinc/14/74/49/183147449.db2.gz	MVFQGBDKRBVWOP-UHFFFAOYSA-N	-1	1	324.355	3.360	1	0		DGAFMM
Cc1ccc2c([O-])c(C(=O)N[C@@H](C)c3ccccc3)cnc2n1	ZINC000028525677	431707850	/nfs/dbraw/zinc/70/78/50/431707850.db2.gz	MSQYTUVOQBAORZ-LBPRGKRZSA-N	-1	1	307.353	3.135	1	0		DGAFMM
Cc1ccc2c(n1)[n-]cc(C(=O)N[C@@H](C)c1ccccc1)c2=O	ZINC000028525677	431707855	/nfs/dbraw/zinc/70/78/55/431707855.db2.gz	MSQYTUVOQBAORZ-LBPRGKRZSA-N	-1	1	307.353	3.135	1	0		DGAFMM
Cc1ccc2c([O-])c(C(=O)N[C@H](C)c3ccccc3)cnc2n1	ZINC000028525676	431709117	/nfs/dbraw/zinc/70/91/17/431709117.db2.gz	MSQYTUVOQBAORZ-GFCCVEGCSA-N	-1	1	307.353	3.135	1	0		DGAFMM
Cc1ccc2c(n1)[n-]cc(C(=O)N[C@H](C)c1ccccc1)c2=O	ZINC000028525676	431709122	/nfs/dbraw/zinc/70/91/22/431709122.db2.gz	MSQYTUVOQBAORZ-GFCCVEGCSA-N	-1	1	307.353	3.135	1	0		DGAFMM
CCOn1c(=S)[n-]c(=O)c(CC)c1Sc1ccccc1	ZINC000103176904	185436859	/nfs/dbraw/zinc/43/68/59/185436859.db2.gz	UFQYOARJCSGXOL-UHFFFAOYSA-N	-1	1	308.428	3.068	1	0		DGAFMM
CC[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@@H](c2ccc(F)cc2)O1	ZINC000072136044	191047042	/nfs/dbraw/zinc/04/70/42/191047042.db2.gz	ICUPNNXGYLNISZ-ZWNOBZJWSA-N	-1	1	306.362	3.012	3	0		DGAFMM
O=C(c1cc(-c2ccc(F)cc2F)ccc1[O-])n1ccnc1	ZINC000043060579	183332659	/nfs/dbraw/zinc/33/26/59/183332659.db2.gz	OSIMKEGVDGFJOX-UHFFFAOYSA-N	-1	1	300.264	3.222	1	0		DGAFMM
COc1cc(F)ccc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1	ZINC000040565002	183102899	/nfs/dbraw/zinc/10/28/99/183102899.db2.gz	RYABMEHGNFHUDW-QPEQYQDCSA-N	-1	1	319.313	3.418	1	0		DGAFMM
CCc1ccc(CCNC(=O)c2ccc3cccnc3c2[O-])cc1	ZINC000040764419	183131918	/nfs/dbraw/zinc/13/19/18/183131918.db2.gz	WTEJWTNFQGMZOU-UHFFFAOYSA-N	-1	1	320.392	3.475	1	0		DGAFMM
O=C1[N-]C(=S)N(Cc2ccccc2)C1=Cc1ccc(F)cc1	ZINC000095555871	185379720	/nfs/dbraw/zinc/37/97/20/185379720.db2.gz	GMKIIKONLUFGNH-GDNBJRDFSA-N	-1	1	312.369	3.084	1	0		DGAFMM
O=C([O-])c1c[nH]c2ccc(Cc3ccc(Cl)cc3)cc2c1=O	ZINC000042965522	183324453	/nfs/dbraw/zinc/32/44/53/183324453.db2.gz	BOUOEHLCEHLTOO-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
O=C(O)c1c[n-]c2ccc(Cc3ccc(Cl)cc3)cc2c1=O	ZINC000042965522	183324454	/nfs/dbraw/zinc/32/44/54/183324454.db2.gz	BOUOEHLCEHLTOO-UHFFFAOYSA-N	-1	1	313.740	3.471	1	0		DGAFMM
O=C(Nc1ccccc1F)c1nc[n-]c1C(=O)Nc1ccccc1	ZINC000061922195	184195883	/nfs/dbraw/zinc/19/58/83/184195883.db2.gz	QKDKTXODPXCDET-UHFFFAOYSA-N	-1	1	324.315	3.053	3	0		DGAFMM
Cc1oc(-c2ccccc2C)nc1CN1CCC(C(=O)[O-])CC1	ZINC000003913588	181057904	/nfs/dbraw/zinc/05/79/04/181057904.db2.gz	SQFKOZWUUJTNON-UHFFFAOYSA-N	-1	1	314.385	3.255	3	0		DGAFMM
Cc1cc(C)nc([N-]c2nc([C@@H](N)c3ccccc3)cs2)n1	ZINC000061902792	184193492	/nfs/dbraw/zinc/19/34/92/184193492.db2.gz	KOLILRDHMUTGSW-AWEZNQCLSA-N	-1	1	311.414	3.342	3	0		DGAFMM
COc1cc(C/C=C/CC(=O)c2ccc([O-])cc2O)ccc1O	ZINC000095486047	560061791	/nfs/dbraw/zinc/06/17/91/560061791.db2.gz	SBKNCDZHZUVDRN-NSCUHMNNSA-N	-1	1	314.337	3.184	1	0	biogenic,in-vitro	DGAFMM
O=C(NC1CCCCCC1)c1cc(=O)c2cccc(O)c2[n-]1	ZINC000082151776	192362294	/nfs/dbraw/zinc/36/22/94/192362294.db2.gz	ISQINEPQCJJGMP-UHFFFAOYSA-N	-1	1	300.358	3.099	1	0		DGAFMM
Cc1ccc2ccc(C(=O)NCCc3ccccc3)c([O-])c2n1	ZINC000040896959	183147349	/nfs/dbraw/zinc/14/73/49/183147349.db2.gz	ZITYAYVXOSZTSD-UHFFFAOYSA-N	-1	1	306.365	3.221	1	0		DGAFMM
Cc1nc(NC(=O)c2ccccc2[O-])sc1Br	ZINC000064499435	184298855	/nfs/dbraw/zinc/29/88/55/184298855.db2.gz	QLACOYDKZCFUTE-UHFFFAOYSA-N	-1	1	313.176	3.172	1	0		DGAFMM
O=C1c2ccc([O-])cc2C(=O)N1c1ccc(O)c2ccccc21	ZINC000028818106	581101516	/nfs/dbraw/zinc/10/15/16/581101516.db2.gz	JLDZTKAOOLXEIR-UHFFFAOYSA-N	-1	1	305.289	3.052	1	0		DGAFMM