smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1C(=O)S[C@H](CCCCCC)[C@H]1C(=O)[O-]	ZINC000040916652	187602255	/nfs/dbraw/zinc/60/22/55/187602255.db2.gz	CROVZXIWFHEIGQ-ZJUUUORDSA-N	-1	0	242.340	2.856	1	30		BFEFRM
CC[C@H](C)[C@@]1(C)SC([O-])=C(C)C1=O	ZINC000101074687	171382969	/nfs/dbraw/zinc/38/29/69/171382969.db2.gz	BXDUBZQDISHBOW-QUBYGPBYSA-N	-1	0	200.303	2.897	1	30		BFEFRM
C=C(C(=O)[O-])[C@H]1CC[C@]2(C)C=CC(=O)C(C)=C2C1	ZINC000014619394	571716800	/nfs/dbraw/zinc/71/68/00/571716800.db2.gz	FPCQVGOUFYTXFX-XHDPSFHLSA-N	-1	0	246.306	2.889	1	30	endogenous,in-man	BFEFRM
CCCCCCCC[C@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618085	571797240	/nfs/dbraw/zinc/79/72/40/571797240.db2.gz	FMXVFWDIAZJILA-WDEREUQCSA-N	-1	0	242.315	2.753	1	30	endogenous,in-man	BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)[C@H](C1)C(=C)C=C[C@@H]2O	ZINC000014452404	574413427	/nfs/dbraw/zinc/41/34/27/574413427.db2.gz	GQPOONXHFROSAO-CXTNEJHOSA-N	-1	0	248.322	2.537	1	30	endogenous,in-man	BFEFRM
C=C1C(=O)C[C@H]2[C@@H]3CC[C@H](C(=O)[O-])[C@]12CC3(C)C	ZINC000005552573	187248039	/nfs/dbraw/zinc/24/80/39/187248039.db2.gz	SMAWCSOVJJHIOI-DDIVZENXSA-N	-1	0	248.322	2.659	1	30		BFEFRM
CC(C)c1ccc(C[C@@H](CS)C(=O)[O-])cc1	ZINC000026962331	167598510	/nfs/dbraw/zinc/59/85/10/167598510.db2.gz	GIXJHRSQWTWUHP-LBPRGKRZSA-N	-1	0	238.352	2.983	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@@H](O)C=CC(=C)[C@@H]2C1	ZINC000230090547	574420331	/nfs/dbraw/zinc/42/03/31/574420331.db2.gz	GQPOONXHFROSAO-OSFYFWSMSA-N	-1	0	248.322	2.537	1	30	endogenous,in-man	BFEFRM
CCCCCCCC[C@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618087	571797218	/nfs/dbraw/zinc/79/72/18/571797218.db2.gz	FMXVFWDIAZJILA-QWRGUYRKSA-N	-1	0	242.315	2.753	1	30	endogenous,in-man	BFEFRM
Cc1ccc(/C=C/C(=O)c2ccc(N)cc2[O-])o1	ZINC000096914989	178354797	/nfs/dbraw/zinc/35/47/97/178354797.db2.gz	UKYOOYLCOXSMOV-FNORWQNLSA-N	-1	0	243.262	2.772	1	30		BFEFRM
C=C(C)[C@H]1O[C@@H]1c1c([O-])ccc2ccc(=O)oc21	ZINC000026283338	187206803	/nfs/dbraw/zinc/20/68/03/187206803.db2.gz	RZYJPQNHTUCBBQ-TZMCWYRMSA-N	-1	0	244.246	2.515	1	30		BFEFRM
C=CC(C)(C)c1cc2ccc(O)cc2oc1=O	ZINC000013360063	187242616	/nfs/dbraw/zinc/24/26/16/187242616.db2.gz	MZBAWTYBJIIUQC-UHFFFAOYSA-N	-1	0	230.263	2.962	1	30	biogenic,in-vitro	BFEFRM
CC[C@H](c1ccccc1)[C@@H](CS)C(=O)[O-]	ZINC000026972364	171599778	/nfs/dbraw/zinc/59/97/78/171599778.db2.gz	POZMELQZYXUDDD-GHMZBOCLSA-N	-1	0	224.325	2.811	1	30		BFEFRM
C=C(C(=O)[O-])[C@H]1CC[C@H](C)C[C@@H]2CC(=O)C(C)=C21	ZINC000070451162	560048836	/nfs/dbraw/zinc/04/88/36/560048836.db2.gz	GVZVJLJVUHAXOH-XXILOJSOSA-N	-1	0	248.322	2.969	1	30	biogenic,in-vitro	BFEFRM
CC(/C=C/c1ccccc1)=N\O[C@@H](C)C(=O)[O-]	ZINC000049784619	187270675	/nfs/dbraw/zinc/27/06/75/187270675.db2.gz	MWFYPULJBIWLBS-AIZBGMDJSA-N	-1	0	233.267	2.565	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@H]2C1	ZINC000031161425	188009903	/nfs/dbraw/zinc/00/99/03/188009903.db2.gz	MXMPLGVCLCXRPF-KYOSRNDESA-N	-1	0	248.322	2.969	1	30		BFEFRM
C#CCOc1ccccc1-c1ccc(C(=O)[O-])o1	ZINC000028564453	166200254	/nfs/dbraw/zinc/20/02/54/166200254.db2.gz	XFAYKEYGGKHAAG-UHFFFAOYSA-N	-1	0	242.230	2.657	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1	ZINC000028464593	560091759	/nfs/dbraw/zinc/09/17/59/560091759.db2.gz	GAWKUNMREBFQOL-ZVWUFJHRSA-N	-1	0	248.322	2.969	1	30	biogenic,in-vitro	BFEFRM
CC/C=C\C#CC(=O)c1ccc(/C=C\C(=O)[O-])o1	ZINC000014884847	571726991	/nfs/dbraw/zinc/72/69/91/571726991.db2.gz	ZLZFXXJOALTVDA-YHOGECKDSA-N	-1	0	244.246	2.530	1	30	endogenous,in-man	BFEFRM
C=C(C)C(=O)c1ccc(O[C@H](C)C(=O)[O-])cc1C	ZINC000028713757	188110214	/nfs/dbraw/zinc/11/02/14/188110214.db2.gz	DVUROHDDGYRLOT-SNVBAGLBSA-N	-1	0	248.278	2.606	1	30		BFEFRM
CC1=C[C@H]2CC=C(C(=O)[O-])[C@@H]2[C@H](CC(C)C)C1=O	ZINC000038870888	560081957	/nfs/dbraw/zinc/08/19/57/560081957.db2.gz	PAAFIIOBYWWYMS-KGYLQXTDSA-N	-1	0	248.322	2.825	1	30	biogenic,in-vitro	BFEFRM
C=C(C(=O)[O-])[C@H]1CC[C@]2(C)[C@H](C1)C(=C)C=C[C@@H]2O	ZINC000014452405	574413435	/nfs/dbraw/zinc/41/34/35/574413435.db2.gz	GQPOONXHFROSAO-SFDCQRBFSA-N	-1	0	248.322	2.537	1	30	endogenous,in-man	BFEFRM
N#Cc1c(=N)sc([S-])c2c1CCCCC2	ZINC000101726465	181079255	/nfs/dbraw/zinc/07/92/55/181079255.db2.gz	AXOKKTWVEPEJJB-UHFFFAOYSA-N	-1	0	236.365	2.657	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2C1	ZINC000014619395	571716797	/nfs/dbraw/zinc/71/67/97/571716797.db2.gz	FPCQVGOUFYTXFX-IAQYHMDHSA-N	-1	0	246.306	2.889	1	30	endogenous,in-man	BFEFRM
C=C(C(=O)[O-])[C@@H]1CC(=O)C2=CCC[C@H](C)[C@@]2(C)C1	ZINC000032302202	290766668	/nfs/dbraw/zinc/76/66/68/290766668.db2.gz	CPDBOUQRDMUUIN-ZVWUFJHRSA-N	-1	0	248.322	2.969	1	30	biogenic,in-vitro	BFEFRM
C/C=C/C=C/C(=O)c1cc(C=O)c(OC)cc1[O-]	ZINC000014488398	188082255	/nfs/dbraw/zinc/08/22/55/188082255.db2.gz	AOBDFCXCMVIAHU-VNKDHWASSA-N	-1	0	246.262	2.528	1	30		BFEFRM
CC(C)[C@@H](/N=C/c1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040392261	167338378	/nfs/dbraw/zinc/33/83/78/167338378.db2.gz	SUKFVKQDCCVTGC-WJHGTXIHSA-N	-1	0	244.294	2.696	1	30		BFEFRM
C#Cc1csc2c(C)c(C(=O)[O-])sc12	ZINC000084709512	188098326	/nfs/dbraw/zinc/09/83/26/188098326.db2.gz	HJKVOFGWCNNLEW-UHFFFAOYSA-N	-1	0	222.290	2.951	1	30		BFEFRM
CCCCC[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)[O-]	ZINC000101665802	168746823	/nfs/dbraw/zinc/74/68/23/168746823.db2.gz	LHCVFPRKRUQJTH-DTWKUNHWSA-N	-1	0	244.718	2.979	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)[C@H](C1)C(=C)C=C[C@@H]2O	ZINC000014452403	574413434	/nfs/dbraw/zinc/41/34/34/574413434.db2.gz	GQPOONXHFROSAO-GUIRCDHDSA-N	-1	0	248.322	2.537	1	30	endogenous,in-man	BFEFRM
C/C(=N\O[C@@H](C)C(=O)[O-])c1ccc(Cl)cc1	ZINC000039218519	187427372	/nfs/dbraw/zinc/42/73/72/187427372.db2.gz	YLILKULGCKNSNA-MTDSNMTDSA-N	-1	0	241.674	2.554	1	30		BFEFRM
O=C([O-])[C@H](CS)Cc1ccc(Cl)cc1	ZINC000026968822	182525616	/nfs/dbraw/zinc/52/56/16/182525616.db2.gz	OZIHWAMUKLHUKO-QMMMGPOBSA-N	-1	0	230.716	2.513	1	30		BFEFRM
CC1=C2CC(C)(C)C[C@H]3C[C@@]3(C(=O)[O-])[C@@H]2CC1=O	ZINC000014619002	168089686	/nfs/dbraw/zinc/08/96/86/168089686.db2.gz	STEFDXGKULBYNU-ISOBSLSZSA-N	-1	0	248.322	2.803	1	30		BFEFRM
CC[C@H](c1ccccc1)[C@H](CS)C(=O)[O-]	ZINC000026972373	171600322	/nfs/dbraw/zinc/60/03/22/171600322.db2.gz	POZMELQZYXUDDD-MNOVXSKESA-N	-1	0	224.325	2.811	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	ZINC000014619393	571716688	/nfs/dbraw/zinc/71/66/88/571716688.db2.gz	FPCQVGOUFYTXFX-ABAIWWIYSA-N	-1	0	246.306	2.889	1	30	endogenous,in-man	BFEFRM
CCCCCCCC[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1	ZINC000095618086	571797104	/nfs/dbraw/zinc/79/71/04/571797104.db2.gz	FMXVFWDIAZJILA-MNOVXSKESA-N	-1	0	242.315	2.753	1	30	endogenous,in-man	BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	ZINC000014451510	188167822	/nfs/dbraw/zinc/16/78/22/188167822.db2.gz	MXMPLGVCLCXRPF-ZLDLUXBVSA-N	-1	0	248.322	2.969	1	30		BFEFRM
C#CCCCCCCCCCOS(=O)(=O)[O-]	ZINC000028385843	166123798	/nfs/dbraw/zinc/12/37/98/166123798.db2.gz	UIMZMDNCGLHMGZ-UHFFFAOYSA-N	-1	0	248.344	2.560	1	30		BFEFRM
CC[C@@H](C)[C@]1(C)SC([O-])=C(C)C1=O	ZINC000101074688	170802144	/nfs/dbraw/zinc/80/21/44/170802144.db2.gz	BXDUBZQDISHBOW-LDWIPMOCSA-N	-1	0	200.303	2.897	1	30		BFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@H](C)[C@H]2CCC(=O)C=C2C1	ZINC000033832043	560088513	/nfs/dbraw/zinc/08/85/13/560088513.db2.gz	BRMFFEZRHCLFKV-DRCTWCGVSA-N	-1	0	248.322	2.969	1	30	biogenic,in-vitro	BFEFRM
CCCCCCCC[C@@H]1C[C@H](C(=O)[O-])C(=O)O1	ZINC000095618084	571797212	/nfs/dbraw/zinc/79/72/12/571797212.db2.gz	FMXVFWDIAZJILA-GHMZBOCLSA-N	-1	0	242.315	2.753	1	30	endogenous,in-man	BFEFRM
C=C(C(=O)[O-])[C@H]1CC[C@@]2(C)[C@H](C1)C(=C)C=C[C@@H]2O	ZINC000014452406	574413436	/nfs/dbraw/zinc/41/34/36/574413436.db2.gz	GQPOONXHFROSAO-XFMPKHEZSA-N	-1	0	248.322	2.537	1	30	endogenous,in-man	BFEFRM
C=C(C(=O)[O-])[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1	ZINC000014619392	571716772	/nfs/dbraw/zinc/71/67/72/571716772.db2.gz	FPCQVGOUFYTXFX-NHYWBVRUSA-N	-1	0	246.306	2.889	1	30	endogenous,in-man	BFEFRM
Cc1ccccc1C(=O)C1=C([O-])CCCC1=O	ZINC000101261703	179255005	/nfs/dbraw/zinc/25/50/05/179255005.db2.gz	HITZJWHONAXXPD-UHFFFAOYSA-N	-1	0	230.263	2.586	1	30		BFEFRM
CCCC=C=CC(=O)c1ccc(C=CC(=O)[O-])o1	ZINC000014884863	571727070	/nfs/dbraw/zinc/72/70/70/571727070.db2.gz	RZGRQFVNPYQSLD-NTMALXAHSA-N	-1	0	246.262	2.754	1	30	endogenous,in-man	BFEFRM