smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1[nH]cc(CCNC(=O)/C(Cc2cc(Br)c(OCCC[NH3+])c(Br)c2)=N\[O-])[nH+]1	ZINC000013684081	561724647	/nfs/dbraw/zinc/72/46/47/561724647.db2.gz	VZDKEGKTDBWXJY-QFEZKATASA-N	1	1	518.210	1.976	1	30		KDEFMO
CC(C)C[C@H](CC(=O)NO)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC[NH+]1CCOCC1	ZINC000013776869	561728654	/nfs/dbraw/zinc/72/86/54/561728654.db2.gz	ZRSUANFPMBWMDZ-YKSBVNFPSA-N	1	1	515.655	1.934	1	30		KDEFMO
C[C@@](N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000014954445	561747006	/nfs/dbraw/zinc/74/70/06/561747006.db2.gz	PSMQXPWUXHJZAF-YHGPEZAFSA-N	1	1	549.701	1.969	1	30		KDEFMO
CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1)c1ccccc1	ZINC000014954480	561747030	/nfs/dbraw/zinc/74/70/30/561747030.db2.gz	JFQDTXIAKGVOKU-RZUBCFFCSA-N	1	1	535.674	1.969	1	30		KDEFMO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)(C)C	ZINC000022938249	561760933	/nfs/dbraw/zinc/76/09/33/561760933.db2.gz	VSJRZQRFGNBQRA-IVAOSVALSA-N	1	1	524.753	1.612	1	30		KDEFMO
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC[NH+]1CCOCC1	ZINC000026292250	561780750	/nfs/dbraw/zinc/78/07/50/561780750.db2.gz	YIEJUKBUYFONED-XXBNENTESA-N	1	1	501.628	1.592	1	30		KDEFMO
COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH2+]C[C@@H](N)CS)C(C)(C)C	ZINC000026388435	561785070	/nfs/dbraw/zinc/78/50/70/561785070.db2.gz	VSJRZQRFGNBQRA-MXEMCNAFSA-N	1	1	524.753	1.612	1	30		KDEFMO
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CC[NH+](C)CC2)C(=O)NO)cc1	ZINC000026474082	561790836	/nfs/dbraw/zinc/79/08/36/561790836.db2.gz	XNECLXNMQVKQQJ-OAQYLSRUSA-N	1	1	548.618	1.043	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1	ZINC000026475830	561791066	/nfs/dbraw/zinc/79/10/66/561791066.db2.gz	ZDRVDBOFEUWCDY-PVHODMMVSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1	ZINC000026475837	561791088	/nfs/dbraw/zinc/79/10/88/561791088.db2.gz	ZDRVDBOFEUWCDY-PFBJBMPXSA-N	1	1	591.757	1.601	1	30		KDEFMO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000026749523	561819498	/nfs/dbraw/zinc/81/94/98/561819498.db2.gz	RUNYCPAEKAOPAT-MSOLQXFVSA-N	1	1	527.607	1.686	1	30		KDEFMO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000026751401	561819746	/nfs/dbraw/zinc/81/97/46/561819746.db2.gz	RUNYCPAEKAOPAT-ROUUACIJSA-N	1	1	527.607	1.686	1	30		KDEFMO
COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000026752880	561820119	/nfs/dbraw/zinc/82/01/19/561820119.db2.gz	RUNYCPAEKAOPAT-QZTJIDSGSA-N	1	1	527.607	1.686	1	30		KDEFMO
COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12	ZINC000026815790	561820277	/nfs/dbraw/zinc/82/02/77/561820277.db2.gz	RUNYCPAEKAOPAT-ZWKOTPCHSA-N	1	1	527.607	1.686	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1	ZINC000027073964	561833871	/nfs/dbraw/zinc/83/38/71/561833871.db2.gz	ZDRVDBOFEUWCDY-QKDODKLFSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)CCC(=O)N1CCCCC1	ZINC000027073971	561834000	/nfs/dbraw/zinc/83/40/00/561834000.db2.gz	ZDRVDBOFEUWCDY-VJGNERBWSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc2ccccc21)C(=O)CCC(=O)N1CCCCC1	ZINC000027080705	561835015	/nfs/dbraw/zinc/83/50/15/561835015.db2.gz	KZELCPCYXYRHMC-QKDODKLFSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1cccc2ccccc21)C(=O)CCC(=O)N1CCCCC1	ZINC000027080712	561835009	/nfs/dbraw/zinc/83/50/09/561835009.db2.gz	KZELCPCYXYRHMC-PVHODMMVSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc2ccccc21)C(=O)CCC(=O)N1CCCCC1	ZINC000027080719	561834974	/nfs/dbraw/zinc/83/49/74/561834974.db2.gz	KZELCPCYXYRHMC-VJGNERBWSA-N	1	1	591.757	1.601	1	30		KDEFMO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1cccc2ccccc21)C(=O)CCC(=O)N1CCCCC1	ZINC000027080728	561835024	/nfs/dbraw/zinc/83/50/24/561835024.db2.gz	KZELCPCYXYRHMC-PFBJBMPXSA-N	1	1	591.757	1.601	1	30		KDEFMO
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSCC[NH+]1CCOCC1	ZINC000027082326	561835343	/nfs/dbraw/zinc/83/53/43/561835343.db2.gz	ZOWJNERWGXNKNK-YKSBVNFPSA-N	1	1	547.722	1.935	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC3=NC(NC(=[NH2+])N4CCOCC4)=NC3=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000027210181	561846969	/nfs/dbraw/zinc/84/69/69/561846969.db2.gz	JZXCMHZLWZGDJD-GTZYIQDLSA-N	1	1	681.791	1.860	1	30		KDEFMO
N/C(=[NH+]\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1	ZINC000027554188	561869019	/nfs/dbraw/zinc/86/90/19/561869019.db2.gz	KDICUCDVBDXDPZ-RPBOFIJWSA-N	1	1	570.716	1.240	1	30		KDEFMO
C[C@@H](N[C@@H](CCCCCCCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1)C(=O)[O-]	ZINC000027627094	561873173	/nfs/dbraw/zinc/87/31/73/561873173.db2.gz	WUAZNNQUKKZSIX-HJNYFJLDSA-N	1	1	519.691	1.674	1	30		KDEFMO
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H](N)CS)[C@@H](C)CC	ZINC000027847240	561885664	/nfs/dbraw/zinc/88/56/64/561885664.db2.gz	SMZHIQWDNGIFPY-ZONLJJFTSA-N	1	1	526.769	1.776	1	30		KDEFMO
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)[C@H](C)CC	ZINC000027847247	561885714	/nfs/dbraw/zinc/88/57/14/561885714.db2.gz	SMZHIQWDNGIFPY-ICGSVKGVSA-N	1	1	526.769	1.776	1	30		KDEFMO
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@H](N)CS)[C@H](C)CC	ZINC000027847255	561885719	/nfs/dbraw/zinc/88/57/19/561885719.db2.gz	SMZHIQWDNGIFPY-AMGKQAFBSA-N	1	1	526.769	1.776	1	30		KDEFMO
C[C@@](N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000028115414	561903659	/nfs/dbraw/zinc/90/36/59/561903659.db2.gz	PSMQXPWUXHJZAF-PHVLTXCSSA-N	1	1	549.701	1.969	1	30		KDEFMO
CS(=O)(=O)c1ccc(C(COC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])=C(C(=O)[O-])c2ccc(F)c(F)c2)cc1	ZINC000028475191	561927752	/nfs/dbraw/zinc/92/77/52/561927752.db2.gz	DTASMYGREGNCFG-YTVAGWOFSA-N	1	1	524.546	1.288	1	30		KDEFMO
Nc1cccc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4sc(SCC[NH3+])nc4CSCC[NH3+])CS[C@H]23)[nH+]1	ZINC000028771934	561961522	/nfs/dbraw/zinc/96/15/22/561961522.db2.gz	KYEUMXRREFPLBB-JBKNEOQSSA-N	1	1	642.836	1.030	1	30		KDEFMO
C[N@H+]1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@H]3C=CC(=O)CC3)CC2)C1	ZINC000028949918	561981010	/nfs/dbraw/zinc/98/10/10/561981010.db2.gz	URVQRPXPRUWXPI-UCGXPXSYSA-N	1	1	569.722	1.815	1	30		KDEFMO
C[N@H+]1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@@H]3C=CC(=O)CC3)CC2)C1	ZINC000028949920	561981092	/nfs/dbraw/zinc/98/10/92/561981092.db2.gz	URVQRPXPRUWXPI-ZSQFBXSQSA-N	1	1	569.722	1.815	1	30		KDEFMO
CS(=O)(=O)c1ccccc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCO[NH+]=C(N)N)c1F	ZINC000029043552	561992077	/nfs/dbraw/zinc/99/20/77/561992077.db2.gz	TUDVERMOVNQSDU-UHFFFAOYSA-N	1	1	512.514	1.378	1	30		KDEFMO
COC[C@H]1OC(=O)C(CN(C)[C@@H]2CC[N@@H+](C)C2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134087	562003973	/nfs/dbraw/zinc/00/39/73/562003973.db2.gz	VMVBIIWTAIKIMP-RJTWKCTASA-N	1	1	544.645	1.888	1	30		KDEFMO
COC[C@H]1OC(=O)C(C[N@@H+](C)CCCN2CCOCC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134138	562003979	/nfs/dbraw/zinc/00/39/79/562003979.db2.gz	REEDYMUWVHJJRM-XYOXHLLKSA-N	1	1	588.698	1.907	1	30		KDEFMO
COC[C@H]1OC(=O)C(C[N@H+](C)CCCN2CCOCC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134138	562003978	/nfs/dbraw/zinc/00/39/78/562003978.db2.gz	REEDYMUWVHJJRM-XYOXHLLKSA-N	1	1	588.698	1.907	1	30		KDEFMO
COC[C@H]1OC(=O)C(CN(C)CC[NH+](C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134261	562004100	/nfs/dbraw/zinc/00/41/00/562004100.db2.gz	CJBUIXUKKYBNGZ-BNNBOEQISA-N	1	1	532.634	1.746	1	30		KDEFMO
COC[C@H]1OC(=O)C(CN2CCN(CCC[NH+]3CCOCC3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134663	562004213	/nfs/dbraw/zinc/00/42/13/562004213.db2.gz	YLAAOBXDUSJAMK-LALVPESZSA-N	1	1	643.778	1.592	1	30		KDEFMO
COC[C@H]1OC(=O)C(CNCCC[NH+](C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134669	562004230	/nfs/dbraw/zinc/00/42/30/562004230.db2.gz	JUZGWMNNWUFWNL-BNNBOEQISA-N	1	1	532.634	1.794	1	30		KDEFMO
C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCNC(N)=[NH2+])C(c1ccccc1)c1ccccc1	ZINC000029213919	562006179	/nfs/dbraw/zinc/00/61/79/562006179.db2.gz	JKHFKJGWQYBAFO-HSZRJFAPSA-N	1	1	557.699	1.933	1	30		KDEFMO
N/C(=[NH+]/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1	ZINC000034689143	562039560	/nfs/dbraw/zinc/03/95/60/562039560.db2.gz	WDPBOQXWFASNDH-AHWVRZQESA-N	1	1	582.727	1.356	1	30		KDEFMO
N/C(=[NH+]/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)CC1	ZINC000034689153	562039499	/nfs/dbraw/zinc/03/94/99/562039499.db2.gz	HODVUVVTXDCCTR-ZEQRLZLVSA-N	1	1	568.700	1.313	1	30		KDEFMO
N/C(=[NH+]/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1	ZINC000034689155	562039569	/nfs/dbraw/zinc/03/95/69/562039569.db2.gz	SZZYTUAJYSJNAP-AHWVRZQESA-N	1	1	546.672	1.943	1	30		KDEFMO
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCCNC(N)=[NH2+])C1=O	ZINC000036285527	562054209	/nfs/dbraw/zinc/05/42/09/562054209.db2.gz	BACKPKKWDGBCRT-PVHODMMVSA-N	1	1	575.689	1.299	1	30		KDEFMO
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)[O-])Cc1cccc2ccccc21)[NH2+]C[C@@H]([NH3+])CS	ZINC000036330322	562055675	/nfs/dbraw/zinc/05/56/75/562055675.db2.gz	RZBJVSPOAOKUHC-OLOOCYQZSA-N	1	1	504.697	1.855	1	30		KDEFMO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000038147446	562065661	/nfs/dbraw/zinc/06/56/61/562065661.db2.gz	HUDHPOXZMUHYAB-VCCLUDJHSA-N	1	1	542.541	1.290	1	30		KDEFMO
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]C[C@@H](N)CS)[C@@H](C)CC	ZINC000038913949	562072527	/nfs/dbraw/zinc/07/25/27/562072527.db2.gz	SMZHIQWDNGIFPY-KVEDYDLGSA-N	1	1	526.769	1.776	1	30		KDEFMO
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@@H]4CCCO4)CC3)O2)nn1	ZINC000040934389	562084702	/nfs/dbraw/zinc/08/47/02/562084702.db2.gz	JGUOELLUMBYFMC-IKXOWWDSSA-N	1	1	501.628	1.651	1	30		KDEFMO
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)O2)nn1	ZINC000040934391	562084808	/nfs/dbraw/zinc/08/48/08/562084808.db2.gz	JGUOELLUMBYFMC-FCWDYNECSA-N	1	1	501.628	1.651	1	30		KDEFMO
CCN(CCc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000043628088	562650375	/nfs/dbraw/zinc/65/03/75/562650375.db2.gz	HLKGQMXXQAXMOM-XZOQPEGZSA-N	1	1	594.544	1.315	1	30		KDEFMO
CCN(Cc1ccc(-c2ccccc2)cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000043640937	562650441	/nfs/dbraw/zinc/65/04/41/562650441.db2.gz	JHOOVCQQCBFHRX-WUFINQPMSA-N	1	1	587.725	1.632	1	30		KDEFMO
CCN(CCc1cccc2ccccc21)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000043641020	562650455	/nfs/dbraw/zinc/65/04/55/562650455.db2.gz	NMRDVDHQRUDLOU-RRPNLBNLSA-N	1	1	575.714	1.161	1	30		KDEFMO
CCN(CCc1ccc2ccccc2c1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000043641117	562650550	/nfs/dbraw/zinc/65/05/50/562650550.db2.gz	SIAZOZLDIFDIKW-RRPNLBNLSA-N	1	1	575.714	1.161	1	30		KDEFMO
CCN(CCc1ccccc1C(F)(F)F)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000044181944	562652531	/nfs/dbraw/zinc/65/25/31/562652531.db2.gz	WACJEFFJUYCPNJ-XZOQPEGZSA-N	1	1	593.651	1.027	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C[NH3+])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000044304984	562653276	/nfs/dbraw/zinc/65/32/76/562653276.db2.gz	CUQBFWKYVZNGLI-LKSPCPJJSA-N	1	1	617.696	1.918	1	30		KDEFMO
Cc1cc2c([nH+]c1C)CCCN2C[C@H](C)O/N=C1/[C@H]2O[C@H]2[C@@H](O)[C@H]2[C@@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12	ZINC000044306972	562653884	/nfs/dbraw/zinc/65/38/84/562653884.db2.gz	BVVLAMRSEPOIOD-FUPMTZNWSA-N	1	1	546.628	1.729	1	30		KDEFMO
CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@@H]4CCCO4)CC3)O2)nn1	ZINC000044418588	562657295	/nfs/dbraw/zinc/65/72/95/562657295.db2.gz	JNTZVHAAYGVERZ-AAGWSKCTSA-N	1	1	543.713	1.797	1	30		KDEFMO
CCCNC(=O)NCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)O2)nn1	ZINC000044418593	562657349	/nfs/dbraw/zinc/65/73/49/562657349.db2.gz	JNTZVHAAYGVERZ-BWIKSPBFSA-N	1	1	543.713	1.797	1	30		KDEFMO
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCN2CCOCC2)nn1	ZINC000049867277	562689410	/nfs/dbraw/zinc/68/94/10/562689410.db2.gz	HHGYGMWHOVHVKC-GXGKBSNHSA-N	1	1	528.698	1.420	1	30		KDEFMO
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCN2CCOCC2)nn1	ZINC000049867280	562689381	/nfs/dbraw/zinc/68/93/81/562689381.db2.gz	HHGYGMWHOVHVKC-WKVBZGHZSA-N	1	1	528.698	1.420	1	30		KDEFMO
COC[C@H]1OC(=O)C(CN(C)[C@H]2CC[N@@H+](C)C2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000053051017	562696120	/nfs/dbraw/zinc/69/61/20/562696120.db2.gz	VMVBIIWTAIKIMP-MAXNKLHHSA-N	1	1	544.645	1.888	1	30		KDEFMO
C[C@H]1CCc2c(N3CCC(OC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])CC3)c(F)cc3c2n1cc(C(=O)[O-])c3=O	ZINC000055669672	562697762	/nfs/dbraw/zinc/69/77/62/562697762.db2.gz	YSPKUVUCXBJMDA-ORAYPTAESA-N	1	1	516.574	1.239	1	30		KDEFMO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000060002801	562702513	/nfs/dbraw/zinc/70/25/13/562702513.db2.gz	HUDHPOXZMUHYAB-OHJASTIHSA-N	1	1	542.541	1.290	1	30		KDEFMO
CC[NH+]1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1	ZINC000064548861	562707914	/nfs/dbraw/zinc/70/79/14/562707914.db2.gz	WFCALHCUTXXTKL-XGEGXCHWSA-N	1	1	531.573	1.290	1	30		KDEFMO
C[NH+](C)CCOc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000071295321	562717213	/nfs/dbraw/zinc/71/72/13/562717213.db2.gz	WRVIBJAPISLVBS-CNZXIGLQSA-N	1	1	620.703	1.420	1	30		KDEFMO
COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OC[C@@H]2CCC[N@H+]2C)c1	ZINC000071295890	562717335	/nfs/dbraw/zinc/71/73/35/562717335.db2.gz	YSJLNSWLJFDCCH-SANMLTNESA-N	1	1	524.655	1.652	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c2ccccc2[nH]c1Sc1ccccc1[N+](=O)[O-])C(N)=O	ZINC000071331867	562719305	/nfs/dbraw/zinc/71/93/05/562719305.db2.gz	OBDGHPCPSWCHSD-RDJZCZTQSA-N	1	1	512.596	1.121	1	30		KDEFMO
CS(=O)(=O)OCCN1CCN(C(=O)c2cccc3c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)c4ccccc4[nH+]c23)CC1	ZINC000073294908	562737663	/nfs/dbraw/zinc/73/76/63/562737663.db2.gz	ZHXGKOSHQAJFSQ-UHFFFAOYSA-N	1	1	625.733	1.828	1	30		KDEFMO
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)[NH3+])=C2C1=O	ZINC000073332097	562738136	/nfs/dbraw/zinc/73/81/36/562738136.db2.gz	RXOBGWWBFBFFBQ-BLBHWQHRSA-N	1	1	539.493	1.407	1	30		KDEFMO
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@@H](C)[NH3+])=C2C1=O	ZINC000073332100	562738148	/nfs/dbraw/zinc/73/81/48/562738148.db2.gz	RXOBGWWBFBFFBQ-GFVXYOJSSA-N	1	1	539.493	1.407	1	30		KDEFMO
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)[NH3+])=C2C1=O	ZINC000073332103	562738131	/nfs/dbraw/zinc/73/81/31/562738131.db2.gz	RXOBGWWBFBFFBQ-JGFSIVIASA-N	1	1	539.493	1.407	1	30		KDEFMO
COC(=O)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@@]2(O)C(=O)C=C(OC)C(OC(=O)C[C@H](C)[NH3+])=C2C1=O	ZINC000073332106	562738155	/nfs/dbraw/zinc/73/81/55/562738155.db2.gz	RXOBGWWBFBFFBQ-FLESLCNUSA-N	1	1	539.493	1.407	1	30		KDEFMO
NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)N4CCN(CCO)CC4)cccc23)cc1	ZINC000073369753	562738401	/nfs/dbraw/zinc/73/84/01/562738401.db2.gz	AALVIHLXBXFNCU-UHFFFAOYSA-N	1	1	547.641	1.844	1	30		KDEFMO
Nc1nc(N)[nH+]c(NCCCNC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1	ZINC000082152734	562740090	/nfs/dbraw/zinc/74/00/90/562740090.db2.gz	JIZPZXMLNHDSEG-UHFFFAOYSA-N	1	1	602.677	1.661	1	30		KDEFMO
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccccc2)[C@@H](CCCNC(N)=[NH2+])C1=O	ZINC000084620856	562745434	/nfs/dbraw/zinc/74/54/34/562745434.db2.gz	KFZNXVCUWNNJMQ-PVHODMMVSA-N	1	1	557.699	1.160	1	30		KDEFMO
C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@H](O)C[C@H]3C#CC[C@@H]4C[C@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C3)CC[N@@H+]12	ZINC000085487981	560075939	/nfs/dbraw/zinc/07/59/39/560075939.db2.gz	MFYKKWJEPXTZRR-VOUCMXLCSA-N	1	1	563.780	1.469	1	30	biogenic,in-vitro	KDEFMO
C[C@H]1[C@H](O)CC[C@H]2C[C@@H]([C@H](O)C[C@H]3C#CC[C@@H]4C[C@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C3)CC[N@H+]12	ZINC000085487981	560075937	/nfs/dbraw/zinc/07/59/37/560075937.db2.gz	MFYKKWJEPXTZRR-VOUCMXLCSA-N	1	1	563.780	1.469	1	30	biogenic,in-vitro	KDEFMO
C[C@@H]1[NH2+][C@H](C[C@@H](CC=O)CC[C@H]2C#CC[C@@H]3C[C@](C)(CCN3)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C2)CC[C@H]1O	ZINC000085488011	291722608	/nfs/dbraw/zinc/72/26/08/291722608.db2.gz	VSPLDDLCUPATEM-NRYVIMEGSA-N	1	1	563.780	1.972	1	30	biogenic,in-vitro	KDEFMO
C[C@@H]1[NH2+][C@H](CC[C@H](O)C[C@H]2C#CC[C@@H]3C[C@](C)(CCN3)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C2)CC[C@H]1O	ZINC000085488022	291722610	/nfs/dbraw/zinc/72/26/10/291722610.db2.gz	KEGBIPQAEZGPJD-PGHLCKPXSA-N	1	1	537.742	1.127	1	30	biogenic,in-vitro	KDEFMO
C[C@@H]1[NH2+][C@H](CC[C@H](O)C[C@@H]2C#CC[C@H]3C[C@](C)(CCN3)[NH2+]C[C@](O)(CC(=O)[O-])CCCC2)CC[C@H]1O	ZINC000085488056	560075926	/nfs/dbraw/zinc/07/59/26/560075926.db2.gz	BANAWCURRRQWSF-UFQKWITCSA-N	1	1	507.716	1.909	1	30	biogenic,in-vitro	KDEFMO
Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594088	560064857	/nfs/dbraw/zinc/06/48/57/560064857.db2.gz	WAQFDWXUKRQIOX-UXUXNBJMSA-N	1	1	528.606	1.623	1	30	biogenic,in-vitro	KDEFMO
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594088	560064856	/nfs/dbraw/zinc/06/48/56/560064856.db2.gz	WAQFDWXUKRQIOX-UXUXNBJMSA-N	1	1	528.606	1.623	1	30	biogenic,in-vitro	KDEFMO
Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594089	560064519	/nfs/dbraw/zinc/06/45/19/560064519.db2.gz	WAQFDWXUKRQIOX-VFOOCMBXSA-N	1	1	528.606	1.623	1	30	biogenic,in-vitro	KDEFMO
Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCCNC(N)=[NH2+])C3	ZINC000085594089	560064518	/nfs/dbraw/zinc/06/45/18/560064518.db2.gz	WAQFDWXUKRQIOX-VFOOCMBXSA-N	1	1	528.606	1.623	1	30	biogenic,in-vitro	KDEFMO
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1CCCNC(N)=[NH2+]	ZINC000085594091	560064598	/nfs/dbraw/zinc/06/45/98/560064598.db2.gz	BIXKKYDXBQWIBU-RRQZXNHTSA-N	1	1	502.568	1.233	1	30	biogenic,in-vitro	KDEFMO
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(cc3OC2(C)C)oc(C)cc4=O)O[C@@H]1CCCNC(N)=[NH2+]	ZINC000085594091	560064597	/nfs/dbraw/zinc/06/45/97/560064597.db2.gz	BIXKKYDXBQWIBU-RRQZXNHTSA-N	1	1	502.568	1.233	1	30	biogenic,in-vitro	KDEFMO
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1CCCNC(N)=[NH2+]	ZINC000085594092	560064661	/nfs/dbraw/zinc/06/46/61/560064661.db2.gz	BIXKKYDXBQWIBU-MPCDZSKCSA-N	1	1	502.568	1.233	1	30	biogenic,in-vitro	KDEFMO
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(cc3OC2(C)C)oc(C)cc4=O)O[C@@H]1CCCNC(N)=[NH2+]	ZINC000085594092	560064659	/nfs/dbraw/zinc/06/46/59/560064659.db2.gz	BIXKKYDXBQWIBU-MPCDZSKCSA-N	1	1	502.568	1.233	1	30	biogenic,in-vitro	KDEFMO
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C#CC[NH+](C)C)ccc2S1(=O)=O	ZINC000095600424	562778854	/nfs/dbraw/zinc/77/88/54/562778854.db2.gz	HVNBSBCCDAKDPU-TYBLODHISA-N	1	1	500.665	1.895	1	30		KDEFMO
CCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095606666	562782295	/nfs/dbraw/zinc/78/22/95/562782295.db2.gz	HEAWAGYKTOLXON-HVRNLMOBSA-N	1	1	769.952	1.758	1	30		KDEFMO
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095610606	562784507	/nfs/dbraw/zinc/78/45/07/562784507.db2.gz	UBLNHOLZZIWLTH-KMSCUOMXSA-N	1	1	761.888	1.084	1	30		KDEFMO
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095613741	562786454	/nfs/dbraw/zinc/78/64/54/562786454.db2.gz	UBLNHOLZZIWLTH-BBACVFHCSA-N	1	1	761.888	1.084	1	30		KDEFMO
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1	ZINC000095614646	562786787	/nfs/dbraw/zinc/78/67/87/562786787.db2.gz	JDVCDJBHKUIJSL-TUCRWICHSA-N	1	1	761.888	1.006	1	30		KDEFMO
CC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000096173625	562791443	/nfs/dbraw/zinc/79/14/43/562791443.db2.gz	HPEOJGLCIZIGJQ-JPQMRUPTSA-N	1	1	616.650	1.080	1	30		KDEFMO
CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000096173626	562791487	/nfs/dbraw/zinc/79/14/87/562791487.db2.gz	HPEOJGLCIZIGJQ-JIYROHSKSA-N	1	1	616.650	1.080	1	30		KDEFMO
CC[NH+]1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1	ZINC000096173650	562791533	/nfs/dbraw/zinc/79/15/33/562791533.db2.gz	XWBPFOWMRFEXOS-BQUQIILOSA-N	1	1	561.599	1.298	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC[N@@H+](C)CC4)cc3)NC(=O)NC1=O)C2	ZINC000096173741	562791558	/nfs/dbraw/zinc/79/15/58/562791558.db2.gz	GHICPYYNSUEXJC-IBMMVDHNSA-N	1	1	530.585	1.054	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC[N@H+](C(C)C)CC4)cc3)NC(=O)NC1=O)C2	ZINC000096173756	562791552	/nfs/dbraw/zinc/79/15/52/562791552.db2.gz	QNZRTJWRJTWXMA-OABVPOGTSA-N	1	1	558.639	1.833	1	30		KDEFMO
COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC[N@@H+](C)CC4)cc3)NC(=O)NC1=O)C2=O	ZINC000096173829	562791563	/nfs/dbraw/zinc/79/15/63/562791563.db2.gz	FHQOELRDJQXJGC-YFBVDTCKSA-N	1	1	544.612	1.097	1	30		KDEFMO
Nc1[nH]cc(CCNC(=O)/C(Cc2cc(Br)c(OCCC[NH3+])c(Br)c2)=N/[O-])[nH+]1	ZINC000100835190	562808149	/nfs/dbraw/zinc/80/81/49/562808149.db2.gz	VZDKEGKTDBWXJY-AFUMVMLFSA-N	1	1	518.210	1.976	1	30		KDEFMO
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=O)C[NH3+])[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O	ZINC000100900137	562808505	/nfs/dbraw/zinc/80/85/05/562808505.db2.gz	CKQQQYABOWQXSX-GWZGRZETSA-N	1	1	599.725	1.944	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH3+])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000101179057	562809716	/nfs/dbraw/zinc/80/97/16/562809716.db2.gz	FLARTHNNKDACMT-FJSLVWGOSA-N	1	1	615.772	1.880	1	30		KDEFMO
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O	ZINC000103129620	562814368	/nfs/dbraw/zinc/81/43/68/562814368.db2.gz	CUQBFWKYVZNGLI-CXJOERNTSA-N	1	1	617.696	1.918	1	30		KDEFMO
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@@H](OC(=O)C[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O	ZINC000103129622	562814382	/nfs/dbraw/zinc/81/43/82/562814382.db2.gz	CUQBFWKYVZNGLI-WQYDRLSLSA-N	1	1	617.696	1.918	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O	ZINC000103129623	562814366	/nfs/dbraw/zinc/81/43/66/562814366.db2.gz	CUQBFWKYVZNGLI-JJUOKWRFSA-N	1	1	617.696	1.918	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@@H](OC(=O)C[NH3+])[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O	ZINC000103129625	562814388	/nfs/dbraw/zinc/81/43/88/562814388.db2.gz	CUQBFWKYVZNGLI-OZPWSYABSA-N	1	1	617.696	1.918	1	30		KDEFMO
CC[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NO)CC1	ZINC000114990617	562828720	/nfs/dbraw/zinc/82/87/20/562828720.db2.gz	UFNKXVJYCDHZQW-VWLOTQADSA-N	1	1	527.647	1.912	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)N4CC[NH+](C5CC5)CC4)cc3)NC(=O)NC1=O)C2	ZINC000143245662	562834804	/nfs/dbraw/zinc/83/48/04/562834804.db2.gz	OQYZIYPFVVFPRU-GDLZYMKVSA-N	1	1	527.581	1.201	1	30		KDEFMO
CC[NH+]1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000143275112	562834864	/nfs/dbraw/zinc/83/48/64/562834864.db2.gz	FTYGFTJCDYQDIT-MUUNZHRXSA-N	1	1	533.560	1.198	1	30		KDEFMO
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C[NH+]4CCSCC4)nc3)NC(=O)NC1=O)C2	ZINC000143275556	562834844	/nfs/dbraw/zinc/83/48/44/562834844.db2.gz	YNTFAZSVLXOQTI-RUZDIDTESA-N	1	1	509.563	1.364	1	30		KDEFMO
CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCF)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C[NH3+])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150605781	562847784	/nfs/dbraw/zinc/84/77/84/562847784.db2.gz	OCJILFPFQJITKW-WDSHZBMHSA-N	1	1	648.729	1.831	1	30		KDEFMO
CC[NH+]1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000167610621	562851019	/nfs/dbraw/zinc/85/10/19/562851019.db2.gz	XWTHLNYMIRYTKN-MUUNZHRXSA-N	1	1	515.570	1.059	1	30		KDEFMO
C[C@H]1C[C@H](Nc2nc(N3CC[NH+](C)CC3)ncc2-c2cnc3[nH]ccc3n2)CN(S(=O)(=O)CC#N)C1	ZINC000168783039	562851540	/nfs/dbraw/zinc/85/15/40/562851540.db2.gz	QHRMQKJISSPTFZ-IRXDYDNUSA-N	1	1	510.628	1.142	1	30		KDEFMO
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)CCC[NH+]1CCN(C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169298891	562852735	/nfs/dbraw/zinc/85/27/35/562852735.db2.gz	DBJKXJMZSASGDY-OJNHPKAKSA-N	1	1	536.710	1.528	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@@H](N=O)N4CC[NH+](C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694519	562865397	/nfs/dbraw/zinc/86/53/97/562865397.db2.gz	LWEWMTRXAFDNSH-WNCULLNHSA-N	1	1	516.558	1.293	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc([C@H](N=O)N4CC[NH+](C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694520	562865375	/nfs/dbraw/zinc/86/53/75/562865375.db2.gz	LWEWMTRXAFDNSH-YIXXDRMTSA-N	1	1	516.558	1.293	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C5CC5)CC4)cc3)NC(=O)NC1=O)C2	ZINC000169694523	562865362	/nfs/dbraw/zinc/86/53/62/562865362.db2.gz	YUGMBDCSAGEZFY-ABYGYWHVSA-N	1	1	542.596	1.826	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C5CC5)CC4)cc3)NC(=O)NC1=O)C2	ZINC000169694524	562865365	/nfs/dbraw/zinc/86/53/65/562865365.db2.gz	YUGMBDCSAGEZFY-VAVYLYDRSA-N	1	1	542.596	1.826	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc([C@@H](N=O)N4CCC[N@@H+](C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694527	562865410	/nfs/dbraw/zinc/86/54/10/562865410.db2.gz	QDUZJQJFIIPLHV-WNCULLNHSA-N	1	1	531.573	1.078	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc([C@H](N=O)N4CCC[N@@H+](C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694528	562865391	/nfs/dbraw/zinc/86/53/91/562865391.db2.gz	QDUZJQJFIIPLHV-YIXXDRMTSA-N	1	1	531.573	1.078	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C)CC4)cc3)NC(=O)NC1=O)C2	ZINC000169694540	562865382	/nfs/dbraw/zinc/86/53/82/562865382.db2.gz	IAGJLIHQBHYLPL-WNCULLNHSA-N	1	1	516.558	1.293	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C)CC4)cc3)NC(=O)NC1=O)C2	ZINC000169694541	562865358	/nfs/dbraw/zinc/86/53/58/562865358.db2.gz	IAGJLIHQBHYLPL-YIXXDRMTSA-N	1	1	516.558	1.293	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C)CC4)s3)NC(=O)NC1=O)C2	ZINC000169694546	562865355	/nfs/dbraw/zinc/86/53/55/562865355.db2.gz	PTJFEZGVOZFPNY-SQJMNOBHSA-N	1	1	522.587	1.355	1	30		KDEFMO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C)CC4)s3)NC(=O)NC1=O)C2	ZINC000169694547	562865394	/nfs/dbraw/zinc/86/53/94/562865394.db2.gz	PTJFEZGVOZFPNY-PXDATVDWSA-N	1	1	522.587	1.355	1	30		KDEFMO
CC[NH+]1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1	ZINC000169694552	562865463	/nfs/dbraw/zinc/86/54/63/562865463.db2.gz	NBZMNVFAMQINFG-YIXXDRMTSA-N	1	1	531.573	1.078	1	30		KDEFMO
CC[NH+]1CCN([C@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1	ZINC000169694553	562865441	/nfs/dbraw/zinc/86/54/41/562865441.db2.gz	NBZMNVFAMQINFG-WNCULLNHSA-N	1	1	531.573	1.078	1	30		KDEFMO
C[NH+]1CCN(CC(=O)N[C@@H]2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)C[C@H]2O)CC1	ZINC000169711923	562871143	/nfs/dbraw/zinc/87/11/43/562871143.db2.gz	QTVVJUCRUNTSEQ-NFBKMPQASA-N	1	1	605.107	1.142	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1)C(N)=O	ZINC000221726827	562879159	/nfs/dbraw/zinc/87/91/59/562879159.db2.gz	WGPYAUIDGHZNCV-NSGJQZOKSA-N	1	1	664.771	1.523	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c1)C(N)=O	ZINC000221726882	562879162	/nfs/dbraw/zinc/87/91/62/562879162.db2.gz	WGPYAUIDGHZNCV-POLDFPFKSA-N	1	1	664.771	1.523	1	30		KDEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c1)C(N)=O	ZINC000221726937	562879164	/nfs/dbraw/zinc/87/91/64/562879164.db2.gz	WGPYAUIDGHZNCV-JJZPZGAKSA-N	1	1	664.771	1.523	1	30		KDEFMO
COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/C[N@H+]4CC[C@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222788922	562879908	/nfs/dbraw/zinc/87/99/08/562879908.db2.gz	NFNBOYLIRSXPGS-WHLIDYPQSA-N	1	1	505.554	1.809	1	30		KDEFMO
COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/C[N@@H+]4CC[C@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222788922	562879907	/nfs/dbraw/zinc/87/99/07/562879907.db2.gz	NFNBOYLIRSXPGS-WHLIDYPQSA-N	1	1	505.554	1.809	1	30		KDEFMO
COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/C[N@H+]4CC[C@@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222788982	562879917	/nfs/dbraw/zinc/87/99/17/562879917.db2.gz	NFNBOYLIRSXPGS-OAJJDEHYSA-N	1	1	505.554	1.809	1	30		KDEFMO
COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/C[N@@H+]4CC[C@@H](F)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222788982	562879916	/nfs/dbraw/zinc/87/99/16/562879916.db2.gz	NFNBOYLIRSXPGS-OAJJDEHYSA-N	1	1	505.554	1.809	1	30		KDEFMO
COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/C[N@H+]4CC[C@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222797676	562879889	/nfs/dbraw/zinc/87/98/89/562879889.db2.gz	YTDWYXQAKOWNAV-SHTLVRLNSA-N	1	1	502.575	1.437	1	30		KDEFMO
COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/C[N@H+]4CC[C@@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222797906	562879946	/nfs/dbraw/zinc/87/99/46/562879946.db2.gz	YTDWYXQAKOWNAV-YEFOHOTDSA-N	1	1	502.575	1.437	1	30		KDEFMO
COCC[N@@H+](C)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c2ncnc3N)C1	ZINC000225143535	562880790	/nfs/dbraw/zinc/88/07/90/562880790.db2.gz	MQPOUQSCGWATSJ-AATRIKPKSA-N	1	1	504.591	1.948	1	30		KDEFMO
CCCCCCCCNC(=O)[C@@H]1O[C@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)[N@H+](C)CC[C@]425)[C@H](O)[C@H](O)[C@@H]1O	ZINC000253636693	562882335	/nfs/dbraw/zinc/88/23/35/562882335.db2.gz	AFEBUYSLCJJQAB-GWTCVZOUSA-N	1	1	572.699	1.156	1	30		KDEFMO
CCCCCCCCNC(=O)[C@@H]1O[C@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)[N@H+](C)CC[C@]425)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253636698	562882338	/nfs/dbraw/zinc/88/23/38/562882338.db2.gz	AFEBUYSLCJJQAB-IWMZYHOASA-N	1	1	572.699	1.156	1	30		KDEFMO
CCCCCCCCNC(=O)[C@@H]1O[C@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)[N@H+](C)CC[C@]425)[C@H](O)[C@H](O)[C@H]1O	ZINC000253636701	562882324	/nfs/dbraw/zinc/88/23/24/562882324.db2.gz	AFEBUYSLCJJQAB-PLHLQIFISA-N	1	1	572.699	1.156	1	30		KDEFMO
CCCCCCCCNC(=O)[C@@H]1O[C@H](Oc2ccc3c4c2O[C@H]2[C@@H](O)C=C[C@H]5[C@@H](C3)[N@H+](C)CC[C@]425)[C@H](O)[C@@H](O)[C@H]1O	ZINC000253636704	562882332	/nfs/dbraw/zinc/88/23/32/562882332.db2.gz	AFEBUYSLCJJQAB-WQTRLMTBSA-N	1	1	572.699	1.156	1	30		KDEFMO
C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](Cc1cnc[nH]1)NC2=O	ZINC000299824342	562883245	/nfs/dbraw/zinc/88/32/45/562883245.db2.gz	BTCGBXANODJFOB-CIDTVBPUSA-N	1	1	534.689	1.654	1	30		KDEFMO
O=C(CN1CC[NH+](Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1)N1CCOCC1	ZINC000299826053	562883756	/nfs/dbraw/zinc/88/37/56/562883756.db2.gz	WZUPLPUHNYXGNL-UHFFFAOYSA-N	1	1	576.694	1.744	1	30		KDEFMO
C=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O	ZINC000653686877	562906521	/nfs/dbraw/zinc/90/65/21/562906521.db2.gz	ADJAOKUWMHKPQI-XCKQZMELSA-N	1	1	557.684	1.492	1	30		KDEFMO
C=C1C[C@@]23[C@H]4[C@H](OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@]41[C@]2(O)[C@@H](O)[C@@H]3O	ZINC000653686878	562906494	/nfs/dbraw/zinc/90/64/94/562906494.db2.gz	ADJAOKUWMHKPQI-XIZOYLJBSA-N	1	1	557.684	1.492	1	30		KDEFMO
C=C1C[C@@]23[C@H]4[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@@]14[C@]2(O)[C@@H](O)[C@@H]3O	ZINC000653687975	562906615	/nfs/dbraw/zinc/90/66/15/562906615.db2.gz	CFGYXSPHUAYMLS-IBFMDUAFSA-N	1	1	579.690	1.840	1	30		KDEFMO
C=C1C[C@@]23[C@H]4[C@H](OC(=O)c5ccccc5)[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2[C@@H]1[N@@H+](C)C[C@]2(C)C[C@H](O)C[C@]41[C@]2(O)[C@@H](O)[C@@H]3O	ZINC000653687976	562906595	/nfs/dbraw/zinc/90/65/95/562906595.db2.gz	CFGYXSPHUAYMLS-XGEOJLANSA-N	1	1	579.690	1.840	1	30		KDEFMO
C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/CO)[C@H]36	ZINC000653707827	562907910	/nfs/dbraw/zinc/90/79/10/562907910.db2.gz	VYMUSLKOFBWWFJ-DTKGRYFCSA-N	1	1	557.684	1.494	1	30		KDEFMO
C=C1C[C@]23C[C@H](O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/CO)[C@H]36	ZINC000653707830	562907927	/nfs/dbraw/zinc/90/79/27/562907927.db2.gz	VYMUSLKOFBWWFJ-XKKFTXLISA-N	1	1	557.684	1.494	1	30		KDEFMO
Cc1cc2c([nH+]c1C)CCCN2C[C@@H](C)O/N=C1\[C@H]2O[C@H]2[C@@H](O)[C@H]2[C@@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12	ZINC000038139937	562062696	/nfs/dbraw/zinc/06/26/96/562062696.db2.gz	BVVLAMRSEPOIOD-DTIPHUQUSA-N	1	1	546.628	1.729	3	30		KDEFMO