smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC(C)(C)c1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2	ZINC000015120983	291074684	/nfs/dbraw/zinc/07/46/84/291074684.db2.gz	JSSMZDOORNIHOT-HNNXBMFYSA-N	-1	1	370.401	3.982	1	30	biogenic,in-vitro	FHEFMM
COC1=CC(=O)C([O-])=C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@@]3(C)CC[C@@H]2C)C1=O	ZINC000042876999	205098190	/nfs/dbraw/zinc/09/81/90/205098190.db2.gz	GADBSBRCTMKTAH-NASZQUBRSA-N	-1	1	374.477	3.882	1	30		FHEFMM
C=C1OC=C(c2c([O-])c3c(cc2OC)oc(-c2ccccc2)cc3=O)C1=O	ZINC000095486326	291074359	/nfs/dbraw/zinc/07/43/59/291074359.db2.gz	MBHKUSDWWLNSNP-UHFFFAOYSA-N	-1	1	362.337	3.628	1	30	biogenic,in-vitro	FHEFMM
C=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc([O-])c-3c2=O)C1=O	ZINC000095486326	291074361	/nfs/dbraw/zinc/07/43/61/291074361.db2.gz	MBHKUSDWWLNSNP-UHFFFAOYSA-N	-1	1	362.337	3.628	1	30	biogenic,in-vitro	FHEFMM
CCCCCCCCc1ccc(CC[C@@H]([NH3+])C[C@@H](O)P(=O)([O-])[O-])cc1	ZINC000036178102	205007294	/nfs/dbraw/zinc/00/72/94/205007294.db2.gz	PGLFYYYVMFEVNN-MOPGFXCFSA-N	-1	1	371.458	3.736	1	30		FHEFMM
COc1ccc2c(c1)c(/C=C1\Oc3cc([O-])cc(O)c3C1=O)c(C)n2C	ZINC000049066689	205168765	/nfs/dbraw/zinc/16/87/65/205168765.db2.gz	VNPYFCSEKVNGCJ-NVMNQCDNSA-N	-1	1	351.358	3.523	1	30		FHEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000005424425	204208709	/nfs/dbraw/zinc/20/87/09/204208709.db2.gz	VISQWZWNDCYFMY-PZPWOCDFSA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
Cc1nc2c([n-]1)C(=O)C(Nc1ccc(OC(F)(F)F)cc1)=C(Cl)C2=O	ZINC000040392785	205067572	/nfs/dbraw/zinc/06/75/72/205067572.db2.gz	YZVAUNMIYHIARF-UHFFFAOYSA-N	-1	1	371.702	3.558	1	30		FHEFMM
Cc1nc2c([n-]1)C(=O)C(Cl)=C(Nc1ccc(OC(F)(F)F)cc1)C2=O	ZINC000040392785	205067576	/nfs/dbraw/zinc/06/75/76/205067576.db2.gz	YZVAUNMIYHIARF-UHFFFAOYSA-N	-1	1	371.702	3.558	1	30		FHEFMM
CC(C)=CC[C@@H]1C(=O)C(=C([O-])CC(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100017262	560053879	/nfs/dbraw/zinc/05/38/79/560053879.db2.gz	IEHWDPKFDXJDJL-VFNWGFHPSA-N	-1	1	362.466	3.625	1	30	biogenic,in-vitro	FHEFMM
O=C([N-]S(=O)(=O)c1ccc2ccoc2c1)Nc1ccc(Cl)cc1	ZINC000003787131	204110187	/nfs/dbraw/zinc/11/01/87/204110187.db2.gz	SPCMDHYHPJKSJU-UHFFFAOYSA-N	-1	1	350.783	3.801	1	30		FHEFMM
O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1ccc2ccoc2c1	ZINC000003787131	204110192	/nfs/dbraw/zinc/11/01/92/204110192.db2.gz	SPCMDHYHPJKSJU-UHFFFAOYSA-N	-1	1	350.783	3.801	1	30		FHEFMM
CCCCCCCCc1ccc(CC[C@H]([NH3+])C[C@@H](O)P(=O)([O-])[O-])cc1	ZINC000036178099	205007211	/nfs/dbraw/zinc/00/72/11/205007211.db2.gz	PGLFYYYVMFEVNN-OALUTQOASA-N	-1	1	371.458	3.736	1	30		FHEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000100772820	571817218	/nfs/dbraw/zinc/81/72/18/571817218.db2.gz	VISQWZWNDCYFMY-GXZWQRSESA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
CCCCCCCCc1ccc2nc([C@H]([NH3+])COP(=O)([O-])[O-])[nH]c2c1	ZINC000038149378	205039329	/nfs/dbraw/zinc/03/93/29/205039329.db2.gz	FZEKCWYSFVMPDZ-CQSZACIVSA-N	-1	1	369.402	3.575	1	30		FHEFMM
N#Cc1c(N)nc(Sc2cccc([O-])c2)c(C#N)c1-c1cccc(O)c1	ZINC000040846469	205083551	/nfs/dbraw/zinc/08/35/51/205083551.db2.gz	CLUTVOSQRGUWPQ-UHFFFAOYSA-N	-1	1	360.398	3.637	1	30		FHEFMM
COc1ccc([C@@H]2c3cc(OC)c(OC)cc3/C(=N/[O-])[C@@H]2C)cc1OC	ZINC000045323637	205119975	/nfs/dbraw/zinc/11/99/75/205119975.db2.gz	IAWXBXIBZWWNHY-YRINDQKYSA-N	-1	1	357.406	3.681	1	30		FHEFMM
O=S(=O)([N-]c1ccc2c(c1)/C(=N\O)c1ccccc1-2)c1cccc(F)c1	ZINC000063539218	205294324	/nfs/dbraw/zinc/29/43/24/205294324.db2.gz	OFNVBEJIAOUXJO-VZCXRCSSSA-N	-1	1	368.389	3.834	1	30		FHEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000005424463	204208300	/nfs/dbraw/zinc/20/83/00/204208300.db2.gz	VISQWZWNDCYFMY-ZSDSOXJFSA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
COc1cc([O-])c(C(=O)/C=C/c2ccc(N3CCCC3)cc2)cc1OC	ZINC000045358108	205121741	/nfs/dbraw/zinc/12/17/41/205121741.db2.gz	SAAORVPZXFSJGZ-JXMROGBWSA-N	-1	1	353.418	3.906	1	30		FHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)cc1	ZINC000066077935	205363183	/nfs/dbraw/zinc/36/31/83/205363183.db2.gz	CLCVVXQYMCREMW-SXGWCWSVSA-N	-1	1	352.371	3.683	1	30		FHEFMM
O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\[O-]	ZINC000049793171	221027826	/nfs/dbraw/zinc/02/78/26/221027826.db2.gz	VQWSMYKOVFPRKG-JHQIBEBNSA-N	-1	1	361.279	3.552	1	30		FHEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100124797	209208538	/nfs/dbraw/zinc/20/85/38/209208538.db2.gz	VISQWZWNDCYFMY-LRAJWGHMSA-N	-1	1	362.466	3.625	1	30	in-man	FHEFMM
CN(C)Cc1nc(=O)c2sc3ccc(-c4ccc(C#N)cc4)cc3c2[n-]1	ZINC000045286123	208328955	/nfs/dbraw/zinc/32/89/55/208328955.db2.gz	PZACVAVZCMGALO-UHFFFAOYSA-N	-1	1	360.442	3.738	1	30		FHEFMM
C=C(C)CCc1c(=O)cc([O-])c2c(O)cc(-c3ccc(O)c(O)c3)oc1-2	ZINC000033832023	291073869	/nfs/dbraw/zinc/07/38/69/291073869.db2.gz	OZAXEQSFFWNBNQ-UHFFFAOYSA-N	-1	1	354.358	3.791	1	30	biogenic,in-vitro	FHEFMM
COc1ccc([C@H]2c3cc(OC)c(OC)cc3/C(=N\[O-])[C@@H]2C)cc1OC	ZINC000045323642	208330236	/nfs/dbraw/zinc/33/02/36/208330236.db2.gz	IAWXBXIBZWWNHY-LSTCEDQLSA-N	-1	1	357.406	3.681	1	30		FHEFMM
CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000095558864	209080346	/nfs/dbraw/zinc/08/03/46/209080346.db2.gz	YXQWYGVDVQBPGA-UHFFFAOYSA-N	-1	1	374.481	3.731	1	30		FHEFMM
CC(C)(COC(=O)c1ccccc1)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000100076947	291075265	/nfs/dbraw/zinc/07/52/65/291075265.db2.gz	IEHVESOICXKEAC-UHFFFAOYSA-N	-1	1	364.397	3.994	1	30	biogenic,in-vitro	FHEFMM
COC(=O)[C@H]1C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000049778013	560083804	/nfs/dbraw/zinc/08/38/04/560083804.db2.gz	ASSVIZYNXLMGSM-LTBCBRHQSA-N	-1	1	360.450	3.538	1	30	biogenic,in-vitro	FHEFMM
CC(C)(O)Cc1ccc(NC(=O)c2nc(C#N)c[n-]2)c(C2=CCCCC2)c1	ZINC000103285596	209252118	/nfs/dbraw/zinc/25/21/18/209252118.db2.gz	DFIDHIDWEMCQMU-UHFFFAOYSA-N	-1	1	364.449	3.804	1	30		FHEFMM
CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1	ZINC000103285606	209252006	/nfs/dbraw/zinc/25/20/06/209252006.db2.gz	JMFAMIHAUCISAL-UHFFFAOYSA-N	-1	1	364.449	3.662	1	30		FHEFMM
Cc1cccc(C(=O)C=Cc2ccc(C=C3SC(=O)NC3=O)cc2)c1[O-]	ZINC000095572467	209080751	/nfs/dbraw/zinc/08/07/51/209080751.db2.gz	MFORKUOFQIZSEM-LFXKSGLVSA-N	-1	1	365.410	3.921	1	30		FHEFMM
COC1=CC(=O)C([O-])=C(C[C@@]2(C)[C@@H]3CC[C@]4(CO4)C[C@]3(C)CC[C@@H]2C)C1=O	ZINC000044386825	208313917	/nfs/dbraw/zinc/31/39/17/208313917.db2.gz	GADBSBRCTMKTAH-XAYDSTPHSA-N	-1	1	374.477	3.882	1	30		FHEFMM
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C([O-])=C(Cl)C(=O)C3=O	ZINC000013603681	220078509	/nfs/dbraw/zinc/07/85/09/220078509.db2.gz	LTWBQTKGRSVOPR-FQEVSTJZSA-N	-1	1	368.772	3.854	1	30		FHEFMM
CC1(C)CC=C(c2cc(C(=O)[O-])ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	ZINC000103285576	209252126	/nfs/dbraw/zinc/25/21/26/209252126.db2.gz	MQEMXHCRAIJXMN-UHFFFAOYSA-N	-1	1	364.405	3.825	1	30		FHEFMM
O=C([O-])C(O)=CC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1	ZINC000101626576	209227570	/nfs/dbraw/zinc/22/75/70/209227570.db2.gz	TVGDGROMNKHJPS-GIBFOZDASA-N	-1	1	371.776	3.701	1	30		FHEFMM
Cc1ccc(NC2=C(Cl)C(=O)c3[n-]c(-c4cccnc4)nc3C2=O)cc1	ZINC000040379565	208248592	/nfs/dbraw/zinc/24/85/92/208248592.db2.gz	FJIRIQMJMUXAKN-UHFFFAOYSA-N	-1	1	364.792	3.722	1	30		FHEFMM
COc1ccc([C@@H]2c3cc(OC)c(OC)cc3/C(=N\[O-])[C@@H]2C)cc1OC	ZINC000101914538	222286949	/nfs/dbraw/zinc/28/69/49/222286949.db2.gz	IAWXBXIBZWWNHY-TXTWVGQMSA-N	-1	1	357.406	3.681	1	30		FHEFMM
CC(C)=CC[C@H]1C(=O)C(=C([O-])CC(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100017267	210243039	/nfs/dbraw/zinc/24/30/39/210243039.db2.gz	IEHWDPKFDXJDJL-BTYIYWSLSA-N	-1	1	362.466	3.625	1	30	biogenic,in-vitro	FHEFMM
Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1	ZINC000096258213	222103925	/nfs/dbraw/zinc/10/39/25/222103925.db2.gz	ZHKFLSRNLYZTFV-UHFFFAOYSA-N	-1	1	367.405	3.869	1	30		FHEFMM
N#CCc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1)C1CCCCC1=N2	ZINC000103175690	222323406	/nfs/dbraw/zinc/32/34/06/222323406.db2.gz	NGGLROKKLUGLPX-MRXNPFEDSA-N	-1	1	352.825	3.875	1	30		FHEFMM
N#CCc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2	ZINC000103175690	222323410	/nfs/dbraw/zinc/32/34/10/222323410.db2.gz	NGGLROKKLUGLPX-MRXNPFEDSA-N	-1	1	352.825	3.875	1	30		FHEFMM
C=CC(C)(C)c1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000015120982	291074635	/nfs/dbraw/zinc/07/46/35/291074635.db2.gz	BDPWAJXXQWRYNV-HNNXBMFYSA-N	-1	1	356.374	3.679	1	30	biogenic,in-vitro	FHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)cc1C	ZINC000066077931	221240427	/nfs/dbraw/zinc/24/04/27/221240427.db2.gz	NWDLRRPXKAMAND-MFOYZWKCSA-N	-1	1	366.398	3.992	1	30		FHEFMM
C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3[O-]	ZINC000013603683	211042836	/nfs/dbraw/zinc/04/28/36/211042836.db2.gz	GFSTXJGZOHAHPQ-FQEVSTJZSA-N	-1	1	368.772	3.697	1	30		FHEFMM
CC[C@@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O	ZINC000100772819	571817029	/nfs/dbraw/zinc/81/70/29/571817029.db2.gz	VISQWZWNDCYFMY-WIEQDCTASA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccccn2)S1	ZINC000026027788	210162033	/nfs/dbraw/zinc/16/20/33/210162033.db2.gz	XFPZFILCXZOTJA-KRWDZBQOSA-N	-1	1	374.874	3.948	1	30		FHEFMM
C=CCN(CC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C	ZINC000013747381	210143103	/nfs/dbraw/zinc/14/31/03/210143103.db2.gz	BLMLNPURHBAVAY-UHFFFAOYSA-N	-1	1	367.515	3.808	1	30		FHEFMM
COC(=O)[C@H]1C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000100077587	291076628	/nfs/dbraw/zinc/07/66/28/291076628.db2.gz	RNEHPGKHMXYLIX-LTBCBRHQSA-N	-1	1	360.450	3.538	1	30	biogenic,in-vitro	FHEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000005424462	574412497	/nfs/dbraw/zinc/41/24/97/574412497.db2.gz	VISQWZWNDCYFMY-PDSXEYIOSA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
CC[C@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C1=O	ZINC000100124803	574417237	/nfs/dbraw/zinc/41/72/37/574417237.db2.gz	VISQWZWNDCYFMY-VFCRVFHLSA-N	-1	1	362.466	3.625	1	30	endogenous,in-man	FHEFMM
C=C(CCc1c(C)cccc1C)[C@@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000066079443	210100791	/nfs/dbraw/zinc/10/07/91/210100791.db2.gz	UDTFJWUWPLROGX-FQEVSTJZSA-N	-1	1	354.446	3.928	1	30		FHEFMM
CN(C([S-])=C1C(=O)c2cc(Cl)ccc2N(C)C1=O)c1ccccc1	ZINC000100832880	222253595	/nfs/dbraw/zinc/25/35/95/222253595.db2.gz	YMZSSLOWXABMKK-OBGWFSINSA-N	-1	1	358.850	3.777	1	30		FHEFMM
COc1cc2c(cc1OC)C/C(=N\[O-])c1cc(OC)c(OC)cc1C=C2	ZINC000096901028	222136327	/nfs/dbraw/zinc/13/63/27/222136327.db2.gz	AZWBOKQODFMQQM-ZRPDVYFDSA-N	-1	1	355.390	3.626	1	30		FHEFMM
O=S(=O)([N-]c1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1cccc(F)c1	ZINC000102939258	222315419	/nfs/dbraw/zinc/31/54/19/222315419.db2.gz	OFNVBEJIAOUXJO-XUTLUUPISA-N	-1	1	368.389	3.834	1	30		FHEFMM
Cc1c([O-])cc2c(c1O)C(=O)C1=C(C2=O)[C@H]2C=C(C)CC[C@H]2C(C)(C)O1	ZINC000014612218	560222935	/nfs/dbraw/zinc/22/29/35/560222935.db2.gz	GTEXXGIEZVKSLH-WCQYABFASA-N	-1	1	354.402	3.821	1	30	in-vitro	FHEFMM
N#CCc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)C1CCCCC1=N2	ZINC000103175688	222323666	/nfs/dbraw/zinc/32/36/66/222323666.db2.gz	NGGLROKKLUGLPX-INIZCTEOSA-N	-1	1	352.825	3.875	1	30		FHEFMM
N#CCc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2	ZINC000103175688	222323671	/nfs/dbraw/zinc/32/36/71/222323671.db2.gz	NGGLROKKLUGLPX-INIZCTEOSA-N	-1	1	352.825	3.875	1	30		FHEFMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1Oc1ccc(C#N)c(C)c1	ZINC000066075572	221239414	/nfs/dbraw/zinc/23/94/14/221239414.db2.gz	VLADDWWLIPJKPO-MFOYZWKCSA-N	-1	1	366.398	3.992	1	30		FHEFMM
COc1cc(C=CC(O)=CC(=O)c2ccc([O-])cc2)cc(OC)c1OC	ZINC000103139771	222322469	/nfs/dbraw/zinc/32/24/69/222322469.db2.gz	LXMFMLKUKGGCOG-RYWHRAMASA-N	-1	1	356.374	3.756	1	30		FHEFMM