smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(/C=C/C(=O)c2c([O-])c(OC)c(OC)cc2OC)cc1OC	ZINC000015274478	291072231	/nfs/dbraw/zinc/07/22/31/291072231.db2.gz	HJEVKPPOPFNTMA-SOFGYWHQSA-N	-1	1	374.389	3.331	1	30	biogenic,in-vitro	FGEFMM
CCOc1ccc(NC2=CC(=O)c3[n-]c(-c4ccccn4)nc3C2=O)cc1	ZINC000003588200	204107161	/nfs/dbraw/zinc/10/71/61/204107161.db2.gz	UTXDUPPCCLXJIG-UHFFFAOYSA-N	-1	1	360.373	3.245	1	30		FGEFMM
C[C@H]1CCC(N=Nc2cccc3ccccc32)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465792	205071412	/nfs/dbraw/zinc/07/14/12/205071412.db2.gz	SGGBSWKURBQYFS-QLDUDCQJSA-N	-1	1	362.389	3.266	1	30		FGEFMM
COc1ccc2c(OC(C)C)c(C(=O)Nc3nn[n-]n3)sc2c1Cl	ZINC000028093102	204874486	/nfs/dbraw/zinc/87/44/86/204874486.db2.gz	SIRSOTJKZTZTMH-UHFFFAOYSA-N	-1	1	367.818	3.500	1	30		FGEFMM
C[C@@H](COC(=O)c1ccccc1O)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000101021244	209219988	/nfs/dbraw/zinc/21/99/88/209219988.db2.gz	CBKIRYWVFYZBDY-GFCCVEGCSA-N	-1	1	366.369	3.467	1	30		FGEFMM
C=CC[C@]1(C)c2c(c(O)c3c(c2C)C(=O)C([O-])=C(C(C)C)C3=O)O[C@@H]1O	ZINC000004098659	560196029	/nfs/dbraw/zinc/19/60/29/560196029.db2.gz	WKRCSOAPKREAOF-VQTJNVASSA-N	-1	1	358.390	3.092	1	30	in-vitro	FGEFMM
O=C1[N-]C(=O)N(N=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]1O	ZINC000038796611	208205697	/nfs/dbraw/zinc/20/56/97/208205697.db2.gz	YFXHJOOGCZHBBQ-KUJOXMSCSA-N	-1	1	353.256	3.010	1	30		FGEFMM
C[C@H]1CCC(N=Nc2ccc3ccccc3c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465668	208255543	/nfs/dbraw/zinc/25/55/43/208255543.db2.gz	VGWIHPOVZVOUDY-QLDUDCQJSA-N	-1	1	362.389	3.266	1	30		FGEFMM
COc1cc(O)c(CCC(C)(C)O)c([O-])c1C(=O)/C=C\c1ccc(O)cc1	ZINC000095919427	291070784	/nfs/dbraw/zinc/07/07/84/291070784.db2.gz	HGZMVLUPBGGJMI-TWGQIWQCSA-N	-1	1	372.417	3.412	1	30	biogenic,in-vitro	FGEFMM
COc1cc2oc(C)cc([O-])c-2c(=O)c1C[C@@H](C)C1=CC(=O)C[C@H](C)O1	ZINC000013385313	291072031	/nfs/dbraw/zinc/07/20/31/291072031.db2.gz	GFQUJIAHKWWWGM-MNOVXSKESA-N	-1	1	358.390	3.256	1	30	biogenic,in-vitro	FGEFMM
CC(C)N1CC(=O)C(=C([O-])c2ccc(OCc3ccccc3)cc2)C1=O	ZINC000103154551	209247291	/nfs/dbraw/zinc/24/72/91/209247291.db2.gz	CRVVXNNXILCLLJ-VXPUYCOJSA-N	-1	1	351.402	3.354	1	30		FGEFMM
COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)c(OC)c2OC)c(OC)c1	ZINC000005320585	207092943	/nfs/dbraw/zinc/09/29/43/207092943.db2.gz	UTJMJQDLFFHCNE-VQHVLOKHSA-N	-1	1	374.389	3.331	1	30		FGEFMM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000071317392	221341967	/nfs/dbraw/zinc/34/19/67/221341967.db2.gz	XCVYWQFNBIOPIX-GZBFAFLISA-N	-1	1	365.499	3.278	1	30		FGEFMM
CC(C)(C)NC([O-])=NS(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	ZINC000071317392	221341969	/nfs/dbraw/zinc/34/19/69/221341969.db2.gz	XCVYWQFNBIOPIX-GZBFAFLISA-N	-1	1	365.499	3.278	1	30		FGEFMM
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc([O-])c3c1C(=O)C=CC3=O)=CC2=O	ZINC000070454227	291073353	/nfs/dbraw/zinc/07/33/53/291073353.db2.gz	VAXTVWFPVRQSJK-UHFFFAOYSA-N	-1	1	374.348	3.112	1	30	biogenic,in-vitro	FGEFMM
O=Cc1ccc(/C=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc32)cc1	ZINC000103288952	222332515	/nfs/dbraw/zinc/33/25/15/222332515.db2.gz	LADBBNMHZHCSRS-VXLYETTFSA-N	-1	1	355.371	3.355	1	30		FGEFMM
O=C([O-])C(O)=CC(=O)c1cccc(NC(=O)C=Cc2ccc(F)cc2)c1	ZINC000101624487	222278886	/nfs/dbraw/zinc/27/88/86/222278886.db2.gz	BOZOHNUKGXLOGE-GIBFOZDASA-N	-1	1	355.321	3.187	1	30		FGEFMM
CC(C)=CC[C@]12C[C@H](C(C)(C)O)[C@](C)(C1=O)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000103553308	291067062	/nfs/dbraw/zinc/06/70/62/291067062.db2.gz	DEOWOVIYMYREDM-HBUDHLSFSA-N	-1	1	362.466	3.315	1	30	biogenic,in-vitro	FGEFMM
CC(C)=CC[C@]12C[C@H](C(C)(C)O)[C@](C)(C1=O)C(=O)C(=C([O-])C(C)C)C2=O	ZINC000103553308	291067065	/nfs/dbraw/zinc/06/70/65/291067065.db2.gz	DEOWOVIYMYREDM-HBUDHLSFSA-N	-1	1	362.466	3.315	1	30	biogenic,in-vitro	FGEFMM
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2[O-])cn1	ZINC000026166326	581097245	/nfs/dbraw/zinc/09/72/45/581097245.db2.gz	MQAWKKFGLSLALH-UHFFFAOYSA-N	-1	1	371.400	3.251	1	30		FGEFMM
C=CC[C@]1(C)c2c(c(O)c3c(c2C)C(=O)C([O-])=C(C(C)C)C3=O)O[C@H]1O	ZINC000004098658	560196012	/nfs/dbraw/zinc/19/60/12/560196012.db2.gz	WKRCSOAPKREAOF-WOJBJXKFSA-N	-1	1	358.390	3.092	1	30	in-vitro	FGEFMM
C[C@@H]1CCC(N=Nc2ccc3ccccc3c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761874	222252408	/nfs/dbraw/zinc/25/24/08/222252408.db2.gz	VGWIHPOVZVOUDY-IUVPMCSASA-N	-1	1	362.389	3.266	1	30		FGEFMM
CS(=O)(=O)c1cccc(-c2c([O-])[nH]c3cc(Cl)c(C#N)cc3c2=O)c1	ZINC000036185234	205006694	/nfs/dbraw/zinc/00/66/94/205006694.db2.gz	IJIKHUPDFREEAI-UHFFFAOYSA-N	-1	1	374.805	3.242	1	30		FGEFMM
CN(C)/C=N/c1nsc2ccc([N-]S(=O)(=O)c3ccccc3)cc21	ZINC000102974758	222315990	/nfs/dbraw/zinc/31/59/90/222315990.db2.gz	FFNLZKORVXNXRY-GZTJUZNOSA-N	-1	1	360.464	3.319	1	30		FGEFMM
O=C1c2nc[n-]c2C(=O)C(Cl)=C1Nc1ccc(Br)cc1	ZINC000040865359	205082983	/nfs/dbraw/zinc/08/29/83/205082983.db2.gz	AGELTLHZWRVAQW-UHFFFAOYSA-N	-1	1	352.575	3.114	1	30		FGEFMM
COC(=O)C(C#N)=C1C(=O)C(C)=C(C)C([O-])=C1Sc1ccc(C)c(C)c1	ZINC000043523812	205104290	/nfs/dbraw/zinc/10/42/90/205104290.db2.gz	AYOUIUASBYIUFE-HNNXBMFYSA-N	-1	1	369.442	3.451	1	30		FGEFMM
C[C@H]1CCC(N=Nc2cccc3ccccc32)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761320	205947633	/nfs/dbraw/zinc/94/76/33/205947633.db2.gz	SGGBSWKURBQYFS-WIDXYARISA-N	-1	1	362.389	3.266	1	30		FGEFMM
C[C@H]1CCC(N=Nc2ccc3ccccc3c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761879	209217474	/nfs/dbraw/zinc/21/74/74/209217474.db2.gz	VGWIHPOVZVOUDY-WIDXYARISA-N	-1	1	362.389	3.266	1	30		FGEFMM
CCc1ccccc1-c1cc(=O)[n-]c(SCCCCCC(=O)NO)n1	ZINC000028528244	581094615	/nfs/dbraw/zinc/09/46/15/581094615.db2.gz	IMVWNOGCPXNEIR-UHFFFAOYSA-N	-1	1	361.467	3.157	1	30		FGEFMM
C[C@@H]1CCC(N=Nc2cccc3ccccc32)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761310	209218056	/nfs/dbraw/zinc/21/80/56/209218056.db2.gz	SGGBSWKURBQYFS-IUVPMCSASA-N	-1	1	362.389	3.266	1	30		FGEFMM
COc1cc(O)c(CCC(C)(C)O)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000014762520	291070776	/nfs/dbraw/zinc/07/07/76/291070776.db2.gz	HGZMVLUPBGGJMI-RMKNXTFCSA-N	-1	1	372.417	3.412	1	30	biogenic,in-vitro	FGEFMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C([O-])=C1C(=O)N[C@@H]([C@H](C)O)C1=O	ZINC000101563021	209227674	/nfs/dbraw/zinc/22/76/74/209227674.db2.gz	MOMBVLIMWZDBMW-FGNIUCSLSA-N	-1	1	373.493	3.068	1	30		FGEFMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000101563019	209228200	/nfs/dbraw/zinc/22/82/00/209228200.db2.gz	MOMBVLIMWZDBMW-GQPZWNIBSA-N	-1	1	373.493	3.068	1	30		FGEFMM
N#Cc1c2n[n-]c(=S)n2c(=S)[nH]c1-c1ccc(Br)cc1	ZINC000096932748	209163216	/nfs/dbraw/zinc/16/32/16/209163216.db2.gz	FCEQAJAUOIDRLW-UHFFFAOYSA-N	-1	1	364.253	3.003	1	30		FGEFMM
CCCCCCCCOc1ccc(CC2(C)C(=O)[N-]C(=O)NC2=O)cc1	ZINC000034801769	208112096	/nfs/dbraw/zinc/11/20/96/208112096.db2.gz	UXMLHHOBOIXMAT-UHFFFAOYSA-N	-1	1	360.454	3.341	1	30		FGEFMM
O=C1c2nc[n-]c2C(=O)C(Br)=C1Nc1cccc(Cl)c1	ZINC000040424206	208253018	/nfs/dbraw/zinc/25/30/18/208253018.db2.gz	OFUSJAHPWUGBGY-UHFFFAOYSA-N	-1	1	352.575	3.161	1	30		FGEFMM
CC1=CC(=O)c2c([O-])ccc(C3=C(C)C(=O)c4cccc(O)c4C3=O)c2C1=O	ZINC000085850673	291067904	/nfs/dbraw/zinc/06/79/04/291067904.db2.gz	CKYANOPNBSDDHH-UHFFFAOYSA-N	-1	1	374.348	3.276	1	30	biogenic,in-vitro	FGEFMM
COc1cc2oc(C)cc([O-])c-2c(=O)c1C[C@H](C)C1=CC(=O)C[C@H](C)O1	ZINC000013385314	291072019	/nfs/dbraw/zinc/07/20/19/291072019.db2.gz	GFQUJIAHKWWWGM-QWRGUYRKSA-N	-1	1	358.390	3.256	1	30	biogenic,in-vitro	FGEFMM
C=CCNC(=S)Nc1ccc(OCc2n[n-]c(=S)n2CC=C)cc1	ZINC000040955481	210044678	/nfs/dbraw/zinc/04/46/78/210044678.db2.gz	MBGGOEHFJUMWOW-UHFFFAOYSA-N	-1	1	361.496	3.178	1	30		FGEFMM
N#Cc1c(Cl)cccc1COc1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000101504991	222276177	/nfs/dbraw/zinc/27/61/77/222276177.db2.gz	UHSFVZURMGPHIX-IUXPMGMMSA-N	-1	1	357.749	3.500	1	30		FGEFMM
COc1c2c(ccc1/C=C\C(=O)c1ccc([O-])cc1)O[C@@H](C(C)(C)O)C2	ZINC000085510998	291069626	/nfs/dbraw/zinc/06/96/26/291069626.db2.gz	FMKHMNBODOXQLQ-FUKWUPMWSA-N	-1	1	354.402	3.371	1	30	biogenic,in-vitro	FGEFMM
Cc1cccc(Cl)c1NN=C1CC[C@@H](C)n2c(=O)c(C(=O)[O-])cnc21	ZINC000101167814	222264469	/nfs/dbraw/zinc/26/44/69/222264469.db2.gz	RNERKQYTHJSJDC-JPYHIROTSA-N	-1	1	360.801	3.074	1	30		FGEFMM
CC(C)=CC[C@]12C[C@@H](C(C)(C)O)[C@](C)(C1=O)C(=O)C(C(=O)C(C)C)=C2[O-]	ZINC000103553315	291067147	/nfs/dbraw/zinc/06/71/47/291067147.db2.gz	DEOWOVIYMYREDM-SKOKVVANSA-N	-1	1	362.466	3.315	1	30	biogenic,in-vitro	FGEFMM
CC(C)=CC[C@]12C[C@@H](C(C)(C)O)[C@](C)(C1=O)C(=O)C(=C([O-])C(C)C)C2=O	ZINC000103553315	291067153	/nfs/dbraw/zinc/06/71/53/291067153.db2.gz	DEOWOVIYMYREDM-SKOKVVANSA-N	-1	1	362.466	3.315	1	30	biogenic,in-vitro	FGEFMM
O=C([O-])c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O	ZINC000101658888	222280135	/nfs/dbraw/zinc/28/01/35/222280135.db2.gz	TWSHBECDMINHSW-OWBHPGMISA-N	-1	1	374.274	3.375	1	30		FGEFMM
C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4O)c([O-])c-3c2=O)O1	ZINC000013864655	220097797	/nfs/dbraw/zinc/09/77/97/220097797.db2.gz	DOGAHANJPKBCGB-OAHLLOKOSA-N	-1	1	352.342	3.456	1	30	endogenous,in-man	FGEFMM
C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4O)c(=O)c3c2[O-])O1	ZINC000013864655	220097800	/nfs/dbraw/zinc/09/78/00/220097800.db2.gz	DOGAHANJPKBCGB-OAHLLOKOSA-N	-1	1	352.342	3.456	1	30	endogenous,in-man	FGEFMM