smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2	ZINC000008234242	565089238	/nfs/dbraw/zinc/08/92/38/565089238.db2.gz	NXKWGKNTUFLKGN-NLDKIVAHSA-N	0	0	606.665	2.502	10	30	biogenic,in-vitro	KFEERN
C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1	ZINC000008234249	561705362	/nfs/dbraw/zinc/70/53/62/561705362.db2.gz	OTTFLYUONKAFGT-LUUDNWDQSA-N	0	0	628.674	2.568	10	30	in-vivo	KFEERN
C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2	ZINC000017654237	561757205	/nfs/dbraw/zinc/75/72/05/561757205.db2.gz	JYRRJDFICVOODX-UHFFFAOYSA-N	0	0	602.607	2.596	10	30		KFEERN
CC(N=Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccncc1	ZINC000020159968	553600219	/nfs/dbraw/zinc/60/02/19/553600219.db2.gz	DKYDFMGIZKHFFQ-SSDVNMTOSA-N	0	0	508.349	2.558	10	30		KFEERN
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1	ZINC000020435664	553648290	/nfs/dbraw/zinc/64/82/90/553648290.db2.gz	RIRTVCWQHFIWPW-XQNSMLJCSA-N	0	0	518.552	2.960	10	30		KFEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OCCCC)=C1N	ZINC000020583263	553676659	/nfs/dbraw/zinc/67/66/59/553676659.db2.gz	OASGWPCMZOKJHZ-MHZLTWQESA-N	0	0	512.559	2.771	10	30		KFEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OCCCC)=C1N	ZINC000020583267	553676656	/nfs/dbraw/zinc/67/66/56/553676656.db2.gz	OASGWPCMZOKJHZ-HHHXNRCGSA-N	0	0	512.559	2.771	10	30		KFEERN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000031334404	562035913	/nfs/dbraw/zinc/03/59/13/562035913.db2.gz	IZAIDEPSSMAJPO-BGHJQIAUSA-N	0	0	517.363	2.891	10	30		KFEERN
COC(=O)[C@]1(C)CC2=C3C=C(C(=O)[C@H](O)[C@@]3(C)[C@@H]3C[C@H]23)[C@](C)(C(=O)OC)CC2=C3C=C1C(=O)[C@H](O)[C@@]3(C)[C@@H]1C[C@H]21	ZINC000049802824	554326193	/nfs/dbraw/zinc/32/61/93/554326193.db2.gz	YSPXFYFVBVEVBW-WCQVQBNASA-N	0	0	548.632	2.784	10	30		KFEERN
CCC(=O)O[C@]1(C(=O)COS(C)(=O)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000077273191	553657260	/nfs/dbraw/zinc/65/72/60/553657260.db2.gz	LJIXIWVFIFXMTE-SOMXGXJRSA-N	0	0	526.623	2.841	10	30	in-vitro	KFEERN
COC(=O)[C@H]1O[C@@H](Oc2ccc(C=CC(=O)CC(=O)C=Cc3ccc(O)c(OC)c3)cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077286110	553658222	/nfs/dbraw/zinc/65/82/22/553658222.db2.gz	HRLLMEXRAURVBG-IMLTWFSPSA-N	0	0	684.647	2.736	10	30	in-vitro	KFEERN
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCC	ZINC000077293109	553659932	/nfs/dbraw/zinc/65/99/32/553659932.db2.gz	VSVGCPKEFVFBTE-HAJHVBEFSA-N	0	0	531.731	2.706	10	30	in-vitro	KFEERN
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c1nc(C#Cc1ccc(F)c(F)c1)nc3NCc1cccc(Cl)c1)[C@H](O)[C@@H]2O	ZINC000084670646	553678031	/nfs/dbraw/zinc/67/80/31/553678031.db2.gz	LYLLLJJYBWLGHW-CIZVZKTGSA-N	0	0	564.980	2.799	10	30	in-vitro	KFEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000094303159	553695801	/nfs/dbraw/zinc/69/58/01/553695801.db2.gz	VIFTZZJMKVTVOI-LRRZQWRDSA-N	0	0	771.813	2.689	10	30	in-vitro	KFEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@H](OC)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000094307113	553696637	/nfs/dbraw/zinc/69/66/37/553696637.db2.gz	RXQIFWKKXCWTNR-IXXROAOOSA-N	0	0	743.803	2.772	10	30	in-vitro	KFEERN
C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)[C@]2(O)O[C@@H](C(=O)[C@H]2C)C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(C)=O	ZINC000095616043	553706024	/nfs/dbraw/zinc/70/60/24/553706024.db2.gz	VKHCUWUNVKZFBM-PNKWBUBPSA-N	0	0	730.760	2.785	10	30	biogenic	KFEERN
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)C(C)C	ZINC000096906142	291751000	/nfs/dbraw/zinc/75/10/00/291751000.db2.gz	MVWXLRYZCZSBKW-RXYGMQKRSA-N	0	0	516.631	2.654	10	30	biogenic	KFEERN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H]([C@H](OC(C)=O)[C@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000100058669	554197329	/nfs/dbraw/zinc/19/73/29/554197329.db2.gz	IBZKZJFIBDPMSV-VCMYXYBNSA-N	0	0	578.655	2.654	10	30		KFEERN
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000100208482	562806857	/nfs/dbraw/zinc/80/68/57/562806857.db2.gz	AYUNIORJHRXIBJ-PCFFWMFCSA-N	0	0	585.698	2.538	10	30		KFEERN
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000100901752	554514704	/nfs/dbraw/zinc/51/47/04/554514704.db2.gz	AYUNIORJHRXIBJ-HTLBVUBBSA-N	0	0	585.698	2.538	10	30	in-man	KFEERN
CO[C@H]1C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]1C)C2=O	ZINC000101178759	562809685	/nfs/dbraw/zinc/80/96/85/562809685.db2.gz	MCAHMSDENAOJFZ-GDYSMBPZSA-N	0	0	574.671	2.713	10	30	world	KFEERN
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000102454969	554934292	/nfs/dbraw/zinc/93/42/92/554934292.db2.gz	AYUNIORJHRXIBJ-ZIKJQUQBSA-N	0	0	585.698	2.538	10	30	in-man	KFEERN
C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000103527074	555429055	/nfs/dbraw/zinc/42/90/55/555429055.db2.gz	AYUNIORJHRXIBJ-WHCYGHKTSA-N	0	0	585.698	2.538	10	30	in-vitro	KFEERN
C=CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@]12c1ccccc1OC(N)=C2C(=O)OCC	ZINC000103977313	571370632	/nfs/dbraw/zinc/37/06/32/571370632.db2.gz	WCNCKYKRLCXXQO-GDLZYMKVSA-N	0	0	532.549	2.639	10	30		KFEERN
C=CCOC(=O)C1=C(C)N(CC(=O)OCc2ccccc2)C(=O)[C@@]12c1ccccc1OC(N)=C2C(=O)OCC	ZINC000103977319	571370719	/nfs/dbraw/zinc/37/07/19/571370719.db2.gz	WCNCKYKRLCXXQO-LJAQVGFWSA-N	0	0	532.549	2.639	10	30		KFEERN
C#C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000146104978	571456664	/nfs/dbraw/zinc/45/66/64/571456664.db2.gz	NHFFXROOODBANA-YJDNVBHCSA-N	0	0	580.549	2.746	10	30		KFEERN
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000161370121	571531004	/nfs/dbraw/zinc/53/10/04/571531004.db2.gz	QJMCERSHHCUHFY-UHFFFAOYSA-N	0	0	723.785	2.520	10	30		KFEERN
C=CCNC1=C2C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000167252000	571552792	/nfs/dbraw/zinc/55/27/92/571552792.db2.gz	AYUNIORJHRXIBJ-FLJGMDDQSA-N	0	0	585.698	2.538	10	30		KFEERN
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14	ZINC000253617822	291480220	/nfs/dbraw/zinc/48/02/20/291480220.db2.gz	XUJMHSCMPCZWOV-DMMGXQSLSA-N	0	0	674.828	2.949	10	30	in-vitro	KFEERN
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)C(C)C	ZINC000299817658	572139670	/nfs/dbraw/zinc/13/96/70/572139670.db2.gz	MVWXLRYZCZSBKW-FSHNFZQZSA-N	0	0	516.631	2.654	10	30		KFEERN
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)C(C)C	ZINC000299817659	572139627	/nfs/dbraw/zinc/13/96/27/572139627.db2.gz	MVWXLRYZCZSBKW-RQZAUBPRSA-N	0	0	516.631	2.654	10	30		KFEERN
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]21OC(=O)C(C)C	ZINC000299817660	572139658	/nfs/dbraw/zinc/13/96/58/572139658.db2.gz	MVWXLRYZCZSBKW-ZTDRSMAWSA-N	0	0	516.631	2.654	10	30		KFEERN