smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cc[n+]4ncccc34)CS[C@H]12)c1nsc(N)n1	ZINC000003871945	552421146	/nfs/dbraw/zinc/42/11/46/552421146.db2.gz	QDUIJCOKQCCXQY-HEOFFLBTSA-O	0	0	516.545	-1.155	40	30	in-vitro	KAEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cc[n+]4ncccc34)CS[C@H]12)c1nsc(N)n1	ZINC000003871946	552421015	/nfs/dbraw/zinc/42/10/15/552421015.db2.gz	QDUIJCOKQCCXQY-WHJQOFBOSA-O	0	0	516.545	-1.155	40	30	world	KAEBRN
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000003924034	552422610	/nfs/dbraw/zinc/42/26/10/552422610.db2.gz	MMHDBUJXLOFTLC-WOYTXXSLSA-N	0	0	597.655	-4.815	40	30		KAEBRN
NC(=S)N/N=C/c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(/C=N/NC(N)=S)c(O)c2)cc1O	ZINC000006147951	552549151	/nfs/dbraw/zinc/54/91/51/552549151.db2.gz	DFJSBHFOFBOXPK-VGENTYGXSA-N	0	0	574.692	-1.311	40	30		KAEBRN
Cn1c(N)c(NC(=O)NCC[NH3+])c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1	ZINC000009164421	561708938	/nfs/dbraw/zinc/70/89/38/561708938.db2.gz	JHFNIHVVXRKLEF-DCZLAGFPSA-O	0	0	667.711	-2.569	40	30	fda	KAEBRN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3cc[n+]4ncccc34)CS[C@@H]12)c1nsc(N)n1	ZINC000011615948	553339428	/nfs/dbraw/zinc/33/94/28/553339428.db2.gz	QDUIJCOKQCCXQY-ZKAUVKBRSA-O	0	0	516.545	-1.155	40	30		KAEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccn[n+]4C3)CS[C@@H]12)c1nsc(N)n1	ZINC000021986096	1066228233	/nfs/dbraw/zinc/22/82/33/1066228233.db2.gz	MOXUVBOTVCYPLP-SESLDZIBSA-O	0	0	518.561	-1.635	40	30		KAEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccn[n+]4C3)CS[C@@H]12)c1nsc(N)n1	ZINC000021986098	1066228123	/nfs/dbraw/zinc/22/81/23/1066228123.db2.gz	MOXUVBOTVCYPLP-IXCZCWFESA-O	0	0	518.561	-1.635	40	30		KAEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccn[n+]4C3)CS[C@H]12)c1nsc(N)n1	ZINC000021986099	1066228050	/nfs/dbraw/zinc/22/80/50/1066228050.db2.gz	MOXUVBOTVCYPLP-MVDXVVJRSA-O	0	0	518.561	-1.635	40	30		KAEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccn[n+]4C3)CS[C@H]12)c1nsc(N)n1	ZINC000021986101	1066228137	/nfs/dbraw/zinc/22/81/37/1066228137.db2.gz	MOXUVBOTVCYPLP-WHJQOFBOSA-O	0	0	518.561	-1.635	40	30		KAEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1	ZINC000038138580	562062520	/nfs/dbraw/zinc/06/25/20/562062520.db2.gz	BHXLLRXDAYEMPP-AKZFGVKSSA-O	0	0	523.577	-1.822	40	30		KAEBRN
CC(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)CNC(=O)CNC1=O	ZINC000049771969	291608385	/nfs/dbraw/zinc/60/83/85/291608385.db2.gz	ZFDAUYPBCXMSBF-QHAWAJNXSA-N	0	0	687.708	-4.143	40	30	biogenic,in-vitro	KAEBRN
CC(=O)N(O)CCC[C@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)CNC(=O)CNC1=O	ZINC000049771971	291608396	/nfs/dbraw/zinc/60/83/96/291608396.db2.gz	ZFDAUYPBCXMSBF-HKBOAZHASA-N	0	0	687.708	-4.143	40	30	biogenic,in-vitro	KAEBRN
CC(=O)N(O)CCC[C@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC1=O	ZINC000058623068	291608393	/nfs/dbraw/zinc/60/83/93/291608393.db2.gz	ZFDAUYPBCXMSBF-PCCBWWKXSA-N	0	0	687.708	-4.143	40	30	biogenic,in-vitro	KAEBRN
CC(=O)OC[C@]12O[C@H]1[C@@H](OC(=O)c1ccc(OC(C)=O)cc1)[C@@H]1C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000068568480	554539259	/nfs/dbraw/zinc/53/92/59/554539259.db2.gz	OVNJBLGQMQZNGR-FTNHYOMRSA-N	0	0	566.512	-1.230	40	30		KAEBRN
CC(=O)OC[C@]12O[C@H]1[C@@H](OC(=O)c1ccc(OC(C)=O)cc1)[C@@H]1C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000068568482	554539285	/nfs/dbraw/zinc/53/92/85/554539285.db2.gz	OVNJBLGQMQZNGR-OQXSWGMYSA-N	0	0	566.512	-1.230	40	30		KAEBRN
O=C(COCCOCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072399905	553651464	/nfs/dbraw/zinc/65/14/64/553651464.db2.gz	CMTBMPFLQYQNDF-UHFFFAOYSA-N	0	0	592.551	-1.683	40	30	in-vitro	KAEBRN
CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O	ZINC000077287116	290679783	/nfs/dbraw/zinc/67/97/83/290679783.db2.gz	ZFDAUYPBCXMSBF-ACRUOGEOSA-N	0	0	687.708	-4.143	40	30	biogenic,in-vitro	KAEBRN
CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\c2ccc3c(c2)C(=O)NC3=O)[C@@H](CO)O[C@H](O)/C=N/c2ccc3c(c2)C(=O)NC3=O)[C@@H]1O	ZINC000079204411	553669819	/nfs/dbraw/zinc/66/98/19/553669819.db2.gz	AJXUPLOBUBJQMB-DKKHSPAKSA-N	0	0	670.584	-1.990	40	30		KAEBRN
CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\c2ccc3c(c2)C(=O)NC3=O)[C@@H](CO)O[C@H](O)/C=N/c2ccc3c(c2)C(=O)NC3=O)[C@@H]1O	ZINC000079204416	553669824	/nfs/dbraw/zinc/66/98/24/553669824.db2.gz	AJXUPLOBUBJQMB-ILENXRDZSA-N	0	0	670.584	-1.990	40	30		KAEBRN
CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\c2ccc3c(c2)C(=O)NC3=O)[C@@H](CO)O[C@H](O)/C=N/c2ccc3c(c2)C(=O)NC3=O)O[C@@H](CO)[C@@H]1O	ZINC000079204421	553669851	/nfs/dbraw/zinc/66/98/51/553669851.db2.gz	AJXUPLOBUBJQMB-HWOGJBAYSA-N	0	0	670.584	-1.990	40	30		KAEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\c2ccc3c(c2)C(=O)NC3=O)[C@@H](CO)O[C@H](O)/C=N/c2ccc3c(c2)C(=O)NC3=O)O[C@@H](CO)[C@@H]1O	ZINC000079204425	553669808	/nfs/dbraw/zinc/66/98/08/553669808.db2.gz	AJXUPLOBUBJQMB-SGUXYJQQSA-N	0	0	670.584	-1.990	40	30		KAEBRN
CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\C23CN4CN(CN(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CN4CN(CN(C4)C2)C3)[C@@H]1O	ZINC000079209987	553670209	/nfs/dbraw/zinc/67/02/09/553670209.db2.gz	AFPHHKINLXQCOG-DQTUERNGSA-N	0	0	654.722	-5.304	40	30		KAEBRN
CC(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@H](O[C@@H](/C=N\C23CN4CN(CN(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CN4CN(CN(C4)C2)C3)[C@@H]1O	ZINC000079209994	553670262	/nfs/dbraw/zinc/67/02/62/553670262.db2.gz	AFPHHKINLXQCOG-GRVRHSAOSA-N	0	0	654.722	-5.304	40	30		KAEBRN
CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\C23CN4CN(CN(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CN4CN(CN(C4)C2)C3)O[C@@H](CO)[C@@H]1O	ZINC000079209995	553670188	/nfs/dbraw/zinc/67/01/88/553670188.db2.gz	AFPHHKINLXQCOG-PMNJEGLSSA-N	0	0	654.722	-5.304	40	30		KAEBRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H](/C=N\C23CN4CN(CN(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CN4CN(CN(C4)C2)C3)O[C@@H](CO)[C@@H]1O	ZINC000079210000	553670191	/nfs/dbraw/zinc/67/01/91/553670191.db2.gz	AFPHHKINLXQCOG-JTWRCRMCSA-N	0	0	654.722	-5.304	40	30		KAEBRN
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	ZINC000085340865	291615162	/nfs/dbraw/zinc/61/51/62/291615162.db2.gz	JPLOCWOFCUFHBG-FAELSTIXSA-N	0	0	526.491	-1.708	40	30	biogenic,in-vitro	KAEBRN
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	ZINC000085340869	553678241	/nfs/dbraw/zinc/67/82/41/553678241.db2.gz	JPLOCWOFCUFHBG-FRXHTIFVSA-N	0	0	526.491	-1.708	40	30	biogenic,in-vitro	KAEBRN
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@@H]2C=CO[C@@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	ZINC000085340873	291615188	/nfs/dbraw/zinc/61/51/88/291615188.db2.gz	JPLOCWOFCUFHBG-MGXACWAXSA-N	0	0	526.491	-1.708	40	30	biogenic,in-vitro	KAEBRN
COc1ccc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@@H]2C=CO[C@@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	ZINC000085340876	291615197	/nfs/dbraw/zinc/61/51/97/291615197.db2.gz	JPLOCWOFCUFHBG-PAEIPDSBSA-N	0	0	526.491	-1.708	40	30	biogenic,in-vitro	KAEBRN
CC(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@@H](CO)C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC1=O	ZINC000085550362	553683701	/nfs/dbraw/zinc/68/37/01/553683701.db2.gz	IQMHGRIOYXVPSE-XSLAGTTESA-N	0	0	575.576	-3.795	40	30		KAEBRN
CC(=O)O[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@H](OC(C)=O)[C@H](C)O[C@H]1O[C@@H]1[C@@H]2O[C@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095627866	553706203	/nfs/dbraw/zinc/70/62/03/553706203.db2.gz	XTDOKCBBQODVJW-LTDPXCIYSA-N	0	0	722.693	-1.333	40	30	biogenic,in-vitro	KAEBRN
CC(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](C)[C@@H]1OC(C)=O	ZINC000095785661	290687084	/nfs/dbraw/zinc/68/70/84/290687084.db2.gz	VJFDKEUBFXWWLI-LTDPXCIYSA-N	0	0	722.693	-1.333	40	30	biogenic,in-vitro	KAEBRN
COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2C)cc1	ZINC000095786232	553713398	/nfs/dbraw/zinc/71/33/98/553713398.db2.gz	BARAUATXLYPTGX-MLFNGFKZSA-N	0	0	752.719	-1.324	40	30	biogenic,in-vitro	KAEBRN
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](C)O[C@H]1O[C@@H]1[C@@H]2O[C@]2(CO)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095788036	553713435	/nfs/dbraw/zinc/71/34/35/553713435.db2.gz	JYVLOGILHBWLAE-LTDPXCIYSA-N	0	0	722.693	-1.333	40	30	biogenic,in-vitro	KAEBRN
COCC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2ccc(C#N)cc2)C3)[C@H](O)[C@@H]1O	ZINC000097976462	553970229	/nfs/dbraw/zinc/97/02/29/553970229.db2.gz	DLNWFESRTQYXQO-AVLDEFEFSA-N	0	0	584.630	-2.688	40	30		KAEBRN
CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976495	553970296	/nfs/dbraw/zinc/97/02/96/553970296.db2.gz	KODZHGKOGYXPFO-LOIFCEGPSA-N	0	0	541.605	-1.414	40	30		KAEBRN
CS(=O)(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976575	553971329	/nfs/dbraw/zinc/97/13/29/553971329.db2.gz	HMKSZFOJOIUFNO-BLZXGSKESA-N	0	0	577.660	-2.001	40	30		KAEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@@H]12)c1csc(N)n1	ZINC000100038430	1066232217	/nfs/dbraw/zinc/23/22/17/1066232217.db2.gz	BHXLLRXDAYEMPP-XWWGABELSA-O	0	0	523.577	-1.822	40	30		KAEBRN
CN1CCN(c2ccc(C=[NH+][N-]c3nc4c(nc(N)[nH]c4=O)n3[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc2[N+](=O)[O-])CC1	ZINC000100270052	554268881	/nfs/dbraw/zinc/26/88/81/554268881.db2.gz	NNZNKOHVTJTPFL-FIGLBAGKSA-N	0	0	544.529	-1.581	40	30		KAEBRN
CN1CCN(c2ccc(C=[NH+][N-]c3nc4c(nc(N)[nH]c4=O)n3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc2[N+](=O)[O-])CC1	ZINC000100270060	554268812	/nfs/dbraw/zinc/26/88/12/554268812.db2.gz	NNZNKOHVTJTPFL-GMKBGXEISA-N	0	0	544.529	-1.581	40	30		KAEBRN
CN1CCN(c2ccc(C=[NH+][N-]c3nc4c(nc(N)[nH]c4=O)n3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc2[N+](=O)[O-])CC1	ZINC000100928032	554525354	/nfs/dbraw/zinc/52/53/54/554525354.db2.gz	NNZNKOHVTJTPFL-HFLJFPFFSA-N	0	0	544.529	-1.581	40	30		KAEBRN
CN1CCN(c2ccc(C=[NH+][N-]c3nc4c(nc(N)[nH]c4=O)n3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc2[N+](=O)[O-])CC1	ZINC000100928034	554525347	/nfs/dbraw/zinc/52/53/47/554525347.db2.gz	NNZNKOHVTJTPFL-YIPHTFBLSA-N	0	0	544.529	-1.581	40	30		KAEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000101135594	554651340	/nfs/dbraw/zinc/65/13/40/554651340.db2.gz	SWZGNWWWJYMESB-XGYYKPKNSA-N	0	0	531.583	-1.178	40	30		KAEBRN
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000101135700	554651381	/nfs/dbraw/zinc/65/13/81/554651381.db2.gz	LBQNVUQVLBPEJY-OGBGREFGSA-N	0	0	506.551	-2.632	40	30		KAEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000101135705	554651383	/nfs/dbraw/zinc/65/13/83/554651383.db2.gz	LBQNVUQVLBPEJY-HWUMTFDVSA-N	0	0	506.551	-2.632	40	30		KAEBRN
CO[C@@H]1O[C@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000101135707	554651341	/nfs/dbraw/zinc/65/13/41/554651341.db2.gz	LBQNVUQVLBPEJY-KAMPLNKDSA-N	0	0	506.551	-2.632	40	30		KAEBRN
CO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	ZINC000101135710	554651360	/nfs/dbraw/zinc/65/13/60/554651360.db2.gz	LBQNVUQVLBPEJY-NZFPMDFQSA-N	0	0	506.551	-2.632	40	30		KAEBRN
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