smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@@H](Cc1cc2ccccc2c2ccccc12)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000003842916	561683984	/nfs/dbraw/zinc/68/39/84/561683984.db2.gz	BVBOTGUEHKBYQQ-QLRKKRFESA-N	0	0	534.525	-0.398	1	5		KBBFRN
COC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OC	ZINC000026747141	561819013	/nfs/dbraw/zinc/81/90/13/561819013.db2.gz	KARMCEYUCCGUFP-VXGBXAGGSA-N	0	0	501.474	-0.350	1	5		KBBFRN
COC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](N)C(=O)OC	ZINC000026747146	561818989	/nfs/dbraw/zinc/81/89/89/561818989.db2.gz	KARMCEYUCCGUFP-NEPJUHHUSA-N	0	0	501.474	-0.350	1	5		KBBFRN
COC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OC	ZINC000026747151	561819056	/nfs/dbraw/zinc/81/90/56/561819056.db2.gz	KARMCEYUCCGUFP-NWDGAFQWSA-N	0	0	501.474	-0.350	1	5		KBBFRN
COC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](N)C(=O)OC	ZINC000026747156	561819017	/nfs/dbraw/zinc/81/90/17/561819017.db2.gz	KARMCEYUCCGUFP-RYUDHWBXSA-N	0	0	501.474	-0.350	1	5		KBBFRN
CCn1nnc([C@H]2O[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccc([N+](=O)[O-])cc3)nc4N)[C@H](O)[C@@H]2O)n1	ZINC000028455704	561923546	/nfs/dbraw/zinc/92/35/46/561923546.db2.gz	VNNIWUZWLZWHIP-OIODXMIOSA-N	0	0	527.502	-0.670	1	5		KBBFRN
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000028571913	561939682	/nfs/dbraw/zinc/93/96/82/561939682.db2.gz	HVWCFNVIGAHJRC-GKVPFRTISA-N	0	0	605.571	-0.977	1	5		KBBFRN
O=[N+]([O-])c1ccc(CSc2nc(N(CCO)CCO)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875781	561975543	/nfs/dbraw/zinc/97/55/43/561975543.db2.gz	XQUVLTNDTNPNQN-WVSUBDOOSA-N	0	0	522.540	-0.571	1	5		KBBFRN
O=c1c2cc(NCCN3CCOCC3)c3c(=O)n(CCN4CCOCC4)c(=O)c4cc(NCCN5CCOCC5)c(c(=O)n1CCN1CCOCC1)c2c43	ZINC000029041144	561990932	/nfs/dbraw/zinc/99/09/32/561990932.db2.gz	XICPAIOEHFGYES-UHFFFAOYSA-N	0	0	748.882	-0.782	1	5		KBBFRN
O=c1c2ccc3c(=O)n(CCN4CCOCC4)c(=O)c4c(NCCN5CCOCC5)cc(c(=O)n1CCN1CCOCC1)c2c34	ZINC000029041148	561990961	/nfs/dbraw/zinc/99/09/61/561990961.db2.gz	FOVDOVSIGDMKKA-UHFFFAOYSA-N	0	0	620.707	-0.526	1	5		KBBFRN
CC(=O)OC[C@H]1O[C@H](OCCN(C)C(=O)Cn2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000029131876	562003128	/nfs/dbraw/zinc/00/31/28/562003128.db2.gz	CVKZLONXWICGAT-TZMRYXNNSA-N	0	0	558.497	-0.651	1	5		KBBFRN
CC(=O)OC[C@H]1O[C@@H](OCCN(C)C(=O)Cn2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000029131880	562003131	/nfs/dbraw/zinc/00/31/31/562003131.db2.gz	CVKZLONXWICGAT-OBJCFNGXSA-N	0	0	558.497	-0.651	1	5		KBBFRN
CC(=O)OC[C@H]1O[C@@H](OCCN(C)C(=O)Cn2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000029131948	562003247	/nfs/dbraw/zinc/00/32/47/562003247.db2.gz	CVKZLONXWICGAT-QNDFHXLGSA-N	0	0	558.497	-0.651	1	5		KBBFRN
COc1cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc(c1OC)c2c43	ZINC000044387717	562656176	/nfs/dbraw/zinc/65/61/76/562656176.db2.gz	RKFCDGOVCBYSEW-AUUKWEANSA-N	0	0	506.416	-0.305	1	5		KBBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCCNc2ccc([N+](=O)[O-])c3nonc32)[C@H](O)[C@@H]1O	ZINC000049031325	562663353	/nfs/dbraw/zinc/66/33/53/562663353.db2.gz	AGHBSDMIMVOTOO-KSVNGYGVSA-N	0	0	514.459	-0.450	1	5		KBBFRN
CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NCCNc2ccc([N+](=O)[O-])c3nonc32)[C@H](O)[C@@H]1O	ZINC000049031328	562663378	/nfs/dbraw/zinc/66/33/78/562663378.db2.gz	AGHBSDMIMVOTOO-QOIOWGMHSA-N	0	0	514.459	-0.450	1	5		KBBFRN
CC(=O)O[C@H]1[C@@H](C(=O)N2CCOCC2)O[C@@H](NC(=O)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000058626744	562701099	/nfs/dbraw/zinc/70/10/99/562701099.db2.gz	BWAXNHBNHKDSGB-HZQHDGKWSA-N	0	0	625.544	-0.322	1	5		KBBFRN
COC(=O)[C@H](C)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](C)NC(C)=O	ZINC000064417411	562705138	/nfs/dbraw/zinc/70/51/38/562705138.db2.gz	XTURSCRORXNXRC-DEYYWGMASA-N	0	0	529.572	-0.270	1	5		KBBFRN
CC1=C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(=O)n(C)c(=O)n2C)=C(C)N1	ZINC000073241621	562736921	/nfs/dbraw/zinc/73/69/21/562736921.db2.gz	LXVZFFQVPVCZLD-UHFFFAOYSA-N	0	0	592.569	-0.098	1	5		KBBFRN
NC(=O)[C@@H]1CCCNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](Cc2ccco2)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/C(=O)N1	ZINC000084603223	562744142	/nfs/dbraw/zinc/74/41/42/562744142.db2.gz	UUIIGTUSAZBSFQ-GTEOFLRFSA-N	0	0	651.677	-0.336	1	5		KBBFRN
O=C(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NCC(=O)NCc1cccc(CNC(=O)CNC(=O)CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1	ZINC000095541358	562756047	/nfs/dbraw/zinc/75/60/47/562756047.db2.gz	AKDNPMRWTATWPO-UHFFFAOYSA-N	0	0	752.610	-0.356	1	5		KBBFRN
CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)c2cccc3nc4c(cccc4C(=O)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)nc32)O[C@@H](C)[C@@H]1O	ZINC000095587004	562774159	/nfs/dbraw/zinc/77/41/59/562774159.db2.gz	WGUFRJNLVMUOII-CTLOOQFBSA-N	0	0	644.586	-0.107	1	5		KBBFRN
CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)c2cccc3nc4c(cccc4C(=O)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)nc32)O[C@@H](C)[C@@H]1O	ZINC000095591987	562775811	/nfs/dbraw/zinc/77/58/11/562775811.db2.gz	DZOLRXLUHPQHDI-SLNKWHCOSA-N	0	0	602.549	-0.678	1	5		KBBFRN
COc1cc2oc3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c(=O)c2c(OC)c1OC	ZINC000095914478	560055772	/nfs/dbraw/zinc/05/57/72/560055772.db2.gz	FGJBUXQEYDEVAL-LAXSQCEBSA-N	0	0	510.448	-0.135	1	5	biogenic,in-vitro	KBBFRN
COc1cc2c(=O)oc3c(OC)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc(c1OC)c2c43	ZINC000095919239	560054569	/nfs/dbraw/zinc/05/45/69/560054569.db2.gz	RKFCDGOVCBYSEW-WYOIHNGUSA-N	0	0	506.416	-0.305	1	5	biogenic,in-vitro	KBBFRN
O=C(CCCc1ccc([N+](=O)[O-])cc1)NCCOCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000096902268	562797338	/nfs/dbraw/zinc/79/73/38/562797338.db2.gz	KBHAUQXDBLSYIX-FGSUIDRYSA-N	0	0	545.553	-0.086	1	5		KBBFRN
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000169307200	562853791	/nfs/dbraw/zinc/85/37/91/562853791.db2.gz	LZHZMSPFJYFPPE-SJSXQSQASA-O	0	0	649.810	-0.308	1	5		KBBFRN
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000169307205	562853777	/nfs/dbraw/zinc/85/37/77/562853777.db2.gz	LZHZMSPFJYFPPE-LRQPEXKUSA-O	0	0	649.810	-0.308	1	5		KBBFRN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C(=O)[O-])cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169309069	562854241	/nfs/dbraw/zinc/85/42/41/562854241.db2.gz	QUPDUYISTHVAGP-WWMNZPEASA-O	0	0	790.961	-0.366	1	5		KBBFRN
CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC)C(C)C)[C@@H](C)O)c-3nc12)[C@@H](C)O)C(C)C	ZINC000169324056	562857284	/nfs/dbraw/zinc/85/72/84/562857284.db2.gz	ZZHNOCHYTSWASZ-LIPVWZTLSA-N	0	0	754.842	-0.776	1	5		KBBFRN
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](NC(=O)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)O[C@H](C(=O)N2CCOCC2)[C@H]1OC(C)=O	ZINC000195348660	562871682	/nfs/dbraw/zinc/87/16/82/562871682.db2.gz	BWAXNHBNHKDSGB-XALOWKIYSA-N	0	0	625.544	-0.322	1	5		KBBFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[N@+]3([O-])CCc4c5ccccc5[nH]c4[C@H]3C[C@H]12	ZINC000255249259	717171747	/nfs/dbraw/zinc/17/17/47/717171747.db2.gz	NVUHVENKCFNJQW-CSSGMXQGSA-N	0	0	562.572	-0.694	1	5		KBBFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCN2CCN(c4ccc([N+](=O)[O-])cc4)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000299861635	562893364	/nfs/dbraw/zinc/89/33/64/562893364.db2.gz	LSZORRNSFRRABA-QPXQOZNCSA-N	0	0	556.584	-0.694	1	5		KBBFRN
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@](O)(c3cccs3)C3=C[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)S3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473234976	562904623	/nfs/dbraw/zinc/90/46/23/562904623.db2.gz	IDVMMMDQUJJQSL-CUPYDTCLSA-O	0	0	715.849	-0.836	1	5		KBBFRN
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@](O)(c3cccs3)C3=C[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)S3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473234988	562904607	/nfs/dbraw/zinc/90/46/07/562904607.db2.gz	IDVMMMDQUJJQSL-VCFWJEMWSA-O	0	0	715.849	-0.836	1	5		KBBFRN
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@](O)(c3cccs3)C3=C[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)S3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473234991	562904620	/nfs/dbraw/zinc/90/46/20/562904620.db2.gz	IDVMMMDQUJJQSL-WEWQHPHASA-O	0	0	715.849	-0.836	1	5		KBBFRN
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@@](O)(c3cccs3)C3=C[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)S3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000473234994	562904598	/nfs/dbraw/zinc/90/45/98/562904598.db2.gz	IDVMMMDQUJJQSL-ZYKYSQOLSA-O	0	0	715.849	-0.836	1	5		KBBFRN
O=[N+]([O-])c1cccc(S(=O)(=O)N[C@H]2[C@H](O)O[C@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)[C@@H](O)[C@@H]2O)c1	ZINC000653872997	562916470	/nfs/dbraw/zinc/91/64/70/562916470.db2.gz	OLXVEYIVRFXMOJ-WYGQYTNYSA-N	0	0	572.401	-0.034	1	5		KBBFRN
O=[N+]([O-])c1cccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CNS(=O)(=O)c3cccc(Cl)c3Cl)O[C@@H]2O)c1	ZINC000653872998	562916484	/nfs/dbraw/zinc/91/64/84/562916484.db2.gz	OLXVEYIVRFXMOJ-YXWSMURKSA-N	0	0	572.401	-0.034	1	5		KBBFRN
NC(=O)[C@@H]1CCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1	ZINC000008690372	561707825	/nfs/dbraw/zinc/70/78/25/561707825.db2.gz	AVAGUFZNBBDLIZ-JYJNAYRXSA-N	0	0	647.427	-0.438	3	5		KBBFRN
NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCCC[NH3+])C(=O)N1	ZINC000008690375	561707855	/nfs/dbraw/zinc/70/78/55/561707855.db2.gz	SGDBGZYIXMUORB-XHSDSOJGSA-N	0	0	648.411	-0.471	3	5		KBBFRN
CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000008690377	561707861	/nfs/dbraw/zinc/70/78/61/561707861.db2.gz	QTVQNMSXDMDHNI-SLBDDTMCSA-N	0	0	537.549	-0.196	3	5		KBBFRN
NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	ZINC000008690380	561707834	/nfs/dbraw/zinc/70/78/34/561707834.db2.gz	UENYKYZCJXUOIE-MLCQCVOFSA-N	0	0	796.576	-0.961	3	5		KBBFRN
NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC1=O	ZINC000008690382	561707828	/nfs/dbraw/zinc/70/78/28/561707828.db2.gz	JUHBQTSUANMWOU-FHWLQOOXSA-N	0	0	574.522	-0.717	3	5		KBBFRN
NC(=O)[C@@H]1CCOc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N1	ZINC000008690385	561707865	/nfs/dbraw/zinc/70/78/65/561707865.db2.gz	SGDBGZYIXMUORB-JYJNAYRXSA-N	0	0	648.411	-0.471	3	5		KBBFRN
NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O	ZINC000008690388	561707830	/nfs/dbraw/zinc/70/78/30/561707830.db2.gz	OCXUEMFUUOAUFV-JYJNAYRXSA-N	0	0	521.506	-0.735	3	5		KBBFRN
C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O	ZINC000008691264	561707859	/nfs/dbraw/zinc/70/78/59/561707859.db2.gz	NGUSKVXCXVAUOD-HERUPUMHSA-N	0	0	603.374	-0.756	3	5		KBBFRN
C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	ZINC000008691280	561707950	/nfs/dbraw/zinc/70/79/50/561707950.db2.gz	DOFCPARQRXDDSX-HERUPUMHSA-N	0	0	603.374	-0.756	3	5		KBBFRN
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