smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1	ZINC000003914206	561684444	/nfs/dbraw/zinc/68/44/44/561684444.db2.gz	IOGGFTWXFOZWBX-QDUDRHGOSA-N	-1	1	641.482	0.808	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC5CC5)C4=O)CS[C@H]23)cs1	ZINC000003918451	561685422	/nfs/dbraw/zinc/68/54/22/561685422.db2.gz	YDGUXSVPYIZSIX-QATJFZJMSA-N	-1	1	518.577	0.211	1	30		KCEFMM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-]	ZINC000003922427	561685897	/nfs/dbraw/zinc/68/58/97/561685897.db2.gz	IDHPTXMIDFPFMV-GBBGEASQSA-N	-1	1	512.698	0.824	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000003923538	561686187	/nfs/dbraw/zinc/68/61/87/561686187.db2.gz	OBZREKINKKRXQH-SJCJUFQRSA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1	ZINC000003929892	561687222	/nfs/dbraw/zinc/68/72/22/561687222.db2.gz	NOAJGZYUGGBORE-SUVYSZLLSA-N	-1	1	546.509	0.363	1	30	investigational	KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5cccnc5)C4=O)CS[C@H]23)cs1	ZINC000003929895	561687271	/nfs/dbraw/zinc/68/72/71/561687271.db2.gz	BKSBRQOZUAGQEM-IGJMERPPSA-N	-1	1	541.571	0.401	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5ccc(O)cc5)C4=O)CS[C@H]23)cs1	ZINC000003949352	561690254	/nfs/dbraw/zinc/69/02/54/561690254.db2.gz	WLJJHLQDWLDELT-BPBPZJSISA-N	-1	1	556.582	0.711	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5cccc([N+](=O)[O-])c5)C4=O)CS[C@H]23)cs1	ZINC000003949353	561690251	/nfs/dbraw/zinc/69/02/51/561690251.db2.gz	IUMMEAFUYAZCMD-RLVJIWLDSA-N	-1	1	585.580	0.914	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000009164186	561708847	/nfs/dbraw/zinc/70/88/47/561708847.db2.gz	OBZREKINKKRXQH-OJIZHXQISA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000009164529	561708814	/nfs/dbraw/zinc/70/88/14/561708814.db2.gz	OBZREKINKKRXQH-JRCHMCSZSA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000009164530	561708893	/nfs/dbraw/zinc/70/88/93/561708893.db2.gz	OBZREKINKKRXQH-RIHVUNTPSA-N	-1	1	590.094	0.691	1	30		KCEFMM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1	ZINC000009184712	561708951	/nfs/dbraw/zinc/70/89/51/561708951.db2.gz	IOGGFTWXFOZWBX-FKHWDNPOSA-N	-1	1	641.482	0.808	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000013683817	561724600	/nfs/dbraw/zinc/72/46/00/561724600.db2.gz	YFAURVKAEFCMHI-YRDXOGEASA-N	-1	1	502.703	0.867	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000013683828	561724590	/nfs/dbraw/zinc/72/45/90/561724590.db2.gz	QQGOSADBYFWSRS-VJANTYMQSA-N	-1	1	528.697	0.448	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000013683831	561724637	/nfs/dbraw/zinc/72/46/37/561724637.db2.gz	QQGOSADBYFWSRS-OKYOBFRVSA-N	-1	1	528.697	0.448	1	30		KCEFMM
CSCC[C@H](NC(=O)C1(NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)Cc2ccccc2C1)C(=O)[O-]	ZINC000013745445	561726633	/nfs/dbraw/zinc/72/66/33/561726633.db2.gz	REZJOXXWQFILST-BZSNNMDCSA-N	-1	1	510.682	0.361	1	30		KCEFMM
CSCC[C@@H](C(=O)[O-])N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C	ZINC000013762270	561728114	/nfs/dbraw/zinc/72/81/14/561728114.db2.gz	FHFMIOIAZJSODA-VJANTYMQSA-N	-1	1	512.698	0.777	1	30		KCEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000013808073	561731611	/nfs/dbraw/zinc/73/16/11/561731611.db2.gz	ZHVKSFRIAUDAIH-KRWDZBQOSA-N	-1	1	508.582	0.663	1	30		KCEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000013808073	561731609	/nfs/dbraw/zinc/73/16/09/561731609.db2.gz	ZHVKSFRIAUDAIH-KRWDZBQOSA-N	-1	1	508.582	0.663	1	30		KCEFMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000013808176	561731603	/nfs/dbraw/zinc/73/16/03/561731603.db2.gz	QNRXKZUDSAQTOG-KRWDZBQOSA-N	-1	1	523.597	0.377	1	30		KCEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC[C@H]2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1	ZINC000013808176	561731602	/nfs/dbraw/zinc/73/16/02/561731602.db2.gz	QNRXKZUDSAQTOG-KRWDZBQOSA-N	-1	1	523.597	0.377	1	30		KCEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccc(CSc4nc(=O)c(=O)[n-]n4C)cc3)S(=O)(=O)[C@H]12	ZINC000014285711	561739152	/nfs/dbraw/zinc/73/91/52/561739152.db2.gz	YGQKIAQDZMBNJU-YTJPUZGESA-N	-1	1	592.652	0.745	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952378	561746448	/nfs/dbraw/zinc/74/64/48/561746448.db2.gz	YFAURVKAEFCMHI-FRMKIJSPSA-N	-1	1	502.703	0.867	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952383	561746414	/nfs/dbraw/zinc/74/64/14/561746414.db2.gz	YFAURVKAEFCMHI-CJNLHWCBSA-N	-1	1	502.703	0.867	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952388	561746374	/nfs/dbraw/zinc/74/63/74/561746374.db2.gz	YFAURVKAEFCMHI-WEVKCVHISA-N	-1	1	502.703	0.867	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952393	561746429	/nfs/dbraw/zinc/74/64/29/561746429.db2.gz	BRLKQXXMCLBMME-JPLJXNOCSA-N	-1	1	542.724	0.757	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952397	561746460	/nfs/dbraw/zinc/74/64/60/561746460.db2.gz	BRLKQXXMCLBMME-GNBUJSLZSA-N	-1	1	542.724	0.757	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952402	561746423	/nfs/dbraw/zinc/74/64/23/561746423.db2.gz	IZEXAYBNRDOHII-JPLJXNOCSA-N	-1	1	542.724	0.757	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000014952406	561746367	/nfs/dbraw/zinc/74/63/67/561746367.db2.gz	IZEXAYBNRDOHII-GNBUJSLZSA-N	-1	1	542.724	0.757	1	30		KCEFMM
C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000014975467	561752232	/nfs/dbraw/zinc/75/22/32/561752232.db2.gz	PRTORGAXMSTSIY-LIONHTAISA-N	-1	1	579.654	0.312	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026189626	561773351	/nfs/dbraw/zinc/77/33/51/561773351.db2.gz	KITKLXOHZAMWET-OJIZHXQISA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026189630	561773283	/nfs/dbraw/zinc/77/32/83/561773283.db2.gz	KITKLXOHZAMWET-JRCHMCSZSA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026189633	561773307	/nfs/dbraw/zinc/77/33/07/561773307.db2.gz	KITKLXOHZAMWET-RIHVUNTPSA-N	-1	1	590.094	0.691	1	30		KCEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nc(N)cc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026189637	561773321	/nfs/dbraw/zinc/77/33/21/561773321.db2.gz	KITKLXOHZAMWET-SJCJUFQRSA-N	-1	1	590.094	0.691	1	30		KCEFMM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc([O-])ccc43)CS[C@H]12)c1csc(N)n1	ZINC000026260829	561775413	/nfs/dbraw/zinc/77/54/13/561775413.db2.gz	TXMGJBXUACYHBP-PQFQYKRASA-O	-1	1	541.591	0.661	1	30		KCEFMM
CCCC[C@@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000026404760	561789663	/nfs/dbraw/zinc/78/96/63/561789663.db2.gz	PIELWIVUHGNXAO-KQWWLPFYSA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCC[C@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000026404763	561789718	/nfs/dbraw/zinc/78/97/18/561789718.db2.gz	PIELWIVUHGNXAO-SQSAXNKISA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCC[C@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000026404769	561789698	/nfs/dbraw/zinc/78/96/98/561789698.db2.gz	PIELWIVUHGNXAO-PTMVLBRKSA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCC[C@@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000026468128	561789983	/nfs/dbraw/zinc/78/99/83/561789983.db2.gz	CDJGPUARZVEBKK-HPGFDKJQSA-N	-1	1	598.742	0.549	1	30		KCEFMM
CCCC[C@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000026468135	561789991	/nfs/dbraw/zinc/78/99/91/561789991.db2.gz	CDJGPUARZVEBKK-LJTNYMJHSA-N	-1	1	598.742	0.549	1	30		KCEFMM
CCCC[C@@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000026468142	561790029	/nfs/dbraw/zinc/79/00/29/561790029.db2.gz	CDJGPUARZVEBKK-JZBNULMRSA-N	-1	1	598.742	0.549	1	30		KCEFMM
CCCC[C@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000026468148	561790032	/nfs/dbraw/zinc/79/00/32/561790032.db2.gz	CDJGPUARZVEBKK-WDDJOWQOSA-N	-1	1	598.742	0.549	1	30		KCEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000026474935	561790963	/nfs/dbraw/zinc/79/09/63/561790963.db2.gz	YIBIHXPXOGRUPY-SQSAXNKISA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000026482052	561791878	/nfs/dbraw/zinc/79/18/78/561791878.db2.gz	SWHGXSXUUPHZPL-LSBAASHUSA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1	ZINC000026642150	561806841	/nfs/dbraw/zinc/80/68/41/561806841.db2.gz	QYKAHBNVDRDOKG-QDUDRHGOSA-N	-1	1	597.031	0.699	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000026979087	561831198	/nfs/dbraw/zinc/83/11/98/561831198.db2.gz	DLENGCQIPYCORN-LEAZDLGRSA-N	-1	1	537.708	0.916	1	30		KCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O	ZINC000027109202	561841020	/nfs/dbraw/zinc/84/10/20/561841020.db2.gz	MAOOORUQYJNQIM-TWWXECPLSA-N	-1	1	527.534	0.568	1	30		KCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O	ZINC000027109205	561840954	/nfs/dbraw/zinc/84/09/54/561840954.db2.gz	MAOOORUQYJNQIM-WIEJPUQOSA-N	-1	1	527.534	0.568	1	30		KCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O	ZINC000027109208	561841025	/nfs/dbraw/zinc/84/10/25/561841025.db2.gz	MAOOORUQYJNQIM-XZWLGQMHSA-N	-1	1	527.534	0.568	1	30		KCEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](CO)[C@H]3O[C@](C)(CCC(=O)OCc4ccccc4)O[C@H]32)c1=O	ZINC000027109211	561841011	/nfs/dbraw/zinc/84/10/11/561841011.db2.gz	MAOOORUQYJNQIM-IADYCKQSSA-N	-1	1	527.534	0.568	1	30		KCEFMM
N[C@@H](Cc1cnc[nH]1)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O	ZINC000027298719	561848671	/nfs/dbraw/zinc/84/86/71/561848671.db2.gz	HQDKXYMJSZOIDN-CZIOMAOESA-N	-1	1	509.566	0.483	1	30		KCEFMM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@@](=O)c2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000027306782	561849830	/nfs/dbraw/zinc/84/98/30/561849830.db2.gz	GDVFWDWBYIYNPW-WGTTUQNISA-N	-1	1	566.575	0.823	1	30		KCEFMM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](C[S@](=O)c2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000027306788	561849806	/nfs/dbraw/zinc/84/98/06/561849806.db2.gz	GDVFWDWBYIYNPW-VAOLWYFESA-N	-1	1	566.575	0.823	1	30		KCEFMM
CSCC[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@@H](N)CS)C(=O)N21)C(=O)[O-]	ZINC000027896020	561890314	/nfs/dbraw/zinc/89/03/14/561890314.db2.gz	APZRNPLTLYXUKH-FJPNIYADSA-N	-1	1	522.693	0.817	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](Cc3ccccc3)(NC(=O)[C@@H](N)CS)C(=O)N21)C(=O)[O-]	ZINC000027896025	561890289	/nfs/dbraw/zinc/89/02/89/561890289.db2.gz	APZRNPLTLYXUKH-DQIRUUEWSA-N	-1	1	522.693	0.817	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000027990836	561893100	/nfs/dbraw/zinc/89/31/00/561893100.db2.gz	NIKLJFUBMPMVBM-VJANTYMQSA-N	-1	1	512.698	0.777	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000027991491	561893024	/nfs/dbraw/zinc/89/30/24/561893024.db2.gz	IPYSKETZGLSXSZ-VJANTYMQSA-N	-1	1	512.698	0.824	1	30		KCEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000027995346	561893785	/nfs/dbraw/zinc/89/37/85/561893785.db2.gz	PAAMBNNYTPBGMZ-VJANTYMQSA-N	-1	1	512.698	0.777	1	30		KCEFMM
CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000028000705	561894715	/nfs/dbraw/zinc/89/47/15/561894715.db2.gz	FSXQTOKSDQZKJQ-CMOCDZPBSA-N	-1	1	514.648	0.924	1	30		KCEFMM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCC#N)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000028232145	561909239	/nfs/dbraw/zinc/90/92/39/561909239.db2.gz	ZKFQPXZOROWSNF-KEOOTSPTSA-N	-1	1	597.717	0.890	1	30		KCEFMM
Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3cc(OCCON=C(N)N)ccc3[nH]2)C(=O)[O-])cc1	ZINC000028372800	561918661	/nfs/dbraw/zinc/91/86/61/561918661.db2.gz	RLDIGXOGWDGCDI-IBGZPJMESA-N	-1	1	518.552	0.222	1	30		KCEFMM
Cc1ccc(S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(OCCON=C(N)N)ccc3[nH]2)C(=O)[O-])cc1	ZINC000028372807	561918629	/nfs/dbraw/zinc/91/86/29/561918629.db2.gz	RLDIGXOGWDGCDI-LJQANCHMSA-N	-1	1	518.552	0.222	1	30		KCEFMM
CC1(C)C2CCC1(S(=O)(=O)N[C@@H](CNC(=O)c1cc3cc(OCCON=C(N)N)ccc3[nH]1)C(=O)[O-])CC2	ZINC000028372837	561918589	/nfs/dbraw/zinc/91/85/89/561918589.db2.gz	WRJHOBGONWLLMD-ZEVUCKTBSA-N	-1	1	550.638	0.823	1	30		KCEFMM
CC1(C)C2CCC1(S(=O)(=O)N[C@H](CNC(=O)c1cc3cc(OCCON=C(N)N)ccc3[nH]1)C(=O)[O-])CC2	ZINC000028372845	561918650	/nfs/dbraw/zinc/91/86/50/561918650.db2.gz	WRJHOBGONWLLMD-RSGHMTPZSA-N	-1	1	550.638	0.823	1	30		KCEFMM
COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1[O-]	ZINC000028712802	561953498	/nfs/dbraw/zinc/95/34/98/561953498.db2.gz	IIADKUXFBSTFQH-HNNXBMFYSA-N	-1	1	514.455	0.991	1	30		KCEFMM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C(C)C)[C@@H](NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821203	561966226	/nfs/dbraw/zinc/96/62/26/561966226.db2.gz	PGJLMZBLFKQPHN-LYHGZUSZSA-N	-1	1	565.624	0.490	1	30		KCEFMM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)[NH2+]C)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821215	561966295	/nfs/dbraw/zinc/96/62/95/561966295.db2.gz	WCBQQXZMMKUQHH-IJJPRPOHSA-N	-1	1	551.597	0.115	1	30		KCEFMM
CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)[O-]	ZINC000029417533	562023252	/nfs/dbraw/zinc/02/32/52/562023252.db2.gz	RILFYUXURMDFOY-WMIMKTLMSA-N	-1	1	647.820	0.577	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CN(c5ccccc5)C4=O)CS[C@H]23)cs1	ZINC000029489563	562029176	/nfs/dbraw/zinc/02/91/76/562029176.db2.gz	YHLCDZBSXNGCEP-NHNJSFFOSA-N	-1	1	526.556	0.615	1	30		KCEFMM
Cc1cc(N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\[O-])c5csc(N)[nH+]5)[C@H]4SC3)C2=O)no1	ZINC000029546520	562029999	/nfs/dbraw/zinc/02/99/99/562029999.db2.gz	IBELZXGUXIROLP-MDEBBRRWSA-N	-1	1	545.559	0.302	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5ccc(O)c(O)c5)C4=O)CS[C@H]23)cs1	ZINC000029548729	562030484	/nfs/dbraw/zinc/03/04/84/562030484.db2.gz	AIZAPSKNGZXXIV-MHGOTNFZSA-N	-1	1	572.581	0.417	1	30		KCEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4/CN(c5ccccc5)C4=O)CS[C@H]23)cs1	ZINC000029551558	562031210	/nfs/dbraw/zinc/03/12/10/562031210.db2.gz	YHLCDZBSXNGCEP-GKSZTSEBSA-N	-1	1	526.556	0.615	1	30		KCEFMM
CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)Cc1nn[n-]n1	ZINC000036380869	562059751	/nfs/dbraw/zinc/05/97/51/562059751.db2.gz	WPNCWRFIAFXZPA-QANKJYHBSA-N	-1	1	501.979	0.822	1	30		KCEFMM
C=C[C@@H]1[C@@H](CC2=NCCc3c4ccccc4[nH]c32)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000042922490	291646934	/nfs/dbraw/zinc/64/69/34/291646934.db2.gz	QNVNXPBFKQJAIB-FMKZDVGKSA-N	-1	1	514.531	0.463	1	30	biogenic,in-vitro	KCEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)NCc2ccccc2)[C@@H](O)[C@H]1O	ZINC000044352008	562654936	/nfs/dbraw/zinc/65/49/36/562654936.db2.gz	RFZNCAWZUUGWOX-UDDFOUTOSA-N	-1	1	583.627	0.647	1	30		KCEFMM
Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)NCc2ccccc2)[C@@H](O)[C@H]1O	ZINC000044352597	562655214	/nfs/dbraw/zinc/65/52/14/562655214.db2.gz	PPFGQWZPCZQSON-XEBLDREYSA-N	-1	1	597.654	0.689	1	30		KCEFMM
Nc1nc(/C(=N\[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000049694666	562669598	/nfs/dbraw/zinc/66/95/98/562669598.db2.gz	OBZREKINKKRXQH-IEWLRHSUSA-N	-1	1	590.094	0.691	1	30		KCEFMM
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000049774431	562678620	/nfs/dbraw/zinc/67/86/20/562678620.db2.gz	KBYPXIYSVBIRRP-KMAVCZJNSA-N	-1	1	732.886	0.170	1	30		KCEFMM
CCCC[C@@H](CC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000049820372	562686922	/nfs/dbraw/zinc/68/69/22/562686922.db2.gz	PIELWIVUHGNXAO-NRAAZAKSSA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCc1nc(N(C)C)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000066123470	562712491	/nfs/dbraw/zinc/71/24/91/562712491.db2.gz	XWSZEUCWYAJIQY-XHNZJVNKSA-N	-1	1	500.552	0.534	1	30		KCEFMM
C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)C2=C(C3=O)[C@@]3(O)C(=O)C[C@](C)(O)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1C=CC(=O)[C@H](C)O1	ZINC000084690198	562749514	/nfs/dbraw/zinc/74/95/14/562749514.db2.gz	XVKBERYQCGDFEY-ABMGXXCISA-N	-1	1	596.585	0.680	1	30		KCEFMM
CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)[O-])C(C)C	ZINC000095541922	562756404	/nfs/dbraw/zinc/75/64/04/562756404.db2.gz	OCOBCNSCMQEORE-WZEWUOQTSA-N	-1	1	744.321	0.453	1	30		KCEFMM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)[O-]	ZINC000095543245	562757134	/nfs/dbraw/zinc/75/71/34/562757134.db2.gz	ICGIKYKOXHUXHW-OBXRUURASA-N	-1	1	758.924	0.656	1	30		KCEFMM
CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000095544814	562757927	/nfs/dbraw/zinc/75/79/27/562757927.db2.gz	YQUCETCPQBDPRN-FSJACQRISA-N	-1	1	805.955	0.107	1	30		KCEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000096902615	562797559	/nfs/dbraw/zinc/79/75/59/562797559.db2.gz	YIBIHXPXOGRUPY-KQWWLPFYSA-N	-1	1	647.774	0.045	1	30		KCEFMM
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C)N(C)C(=O)[C@@H](N)CCCNC(N)=[NH2+]	ZINC000096902710	562797591	/nfs/dbraw/zinc/79/75/91/562797591.db2.gz	KCROPDHSQYTPQE-MEJRXMRQSA-N	-1	1	661.801	0.388	1	30		KCEFMM
CN(C)c1cc(NC(=O)CNCc2ccccc2)c(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-]	ZINC000100786016	562807908	/nfs/dbraw/zinc/80/79/08/562807908.db2.gz	ZLXLTUCXNOYTGM-PFJZLKBLSA-N	-1	1	619.675	0.758	1	30		KCEFMM
CN(C)c1cc(NC(=O)CNCc2ccccc2)c(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-]	ZINC000100786019	562807923	/nfs/dbraw/zinc/80/79/23/562807923.db2.gz	ZLXLTUCXNOYTGM-HDTGOLNFSA-N	-1	1	619.675	0.758	1	30		KCEFMM
CN(C)c1cc(NC(=O)CNCc2ccccc2)c(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-]	ZINC000100786020	562807893	/nfs/dbraw/zinc/80/78/93/562807893.db2.gz	ZLXLTUCXNOYTGM-MKJHNGLVSA-N	-1	1	619.675	0.758	1	30		KCEFMM
CN(C)c1cc(NC(=O)CNCc2ccccc2)c(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-]	ZINC000100786025	562807882	/nfs/dbraw/zinc/80/78/82/562807882.db2.gz	ZLXLTUCXNOYTGM-XAGJCVETSA-N	-1	1	619.675	0.758	1	30		KCEFMM
CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(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-]	ZINC000101036483	562808871	/nfs/dbraw/zinc/80/88/71/562808871.db2.gz	NOATVLJKBKPKSY-GBOINDHRSA-N	-1	1	612.661	0.831	1	30		KCEFMM
CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(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-]	ZINC000101036485	562808854	/nfs/dbraw/zinc/80/88/54/562808854.db2.gz	NOATVLJKBKPKSY-ATFCVKEKSA-N	-1	1	612.661	0.831	1	30		KCEFMM
CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(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-]	ZINC000101036486	562808846	/nfs/dbraw/zinc/80/88/46/562808846.db2.gz	NOATVLJKBKPKSY-HOTRLIPVSA-N	-1	1	612.661	0.831	1	30		KCEFMM
CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(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-]	ZINC000101036488	562808862	/nfs/dbraw/zinc/80/88/62/562808862.db2.gz	NOATVLJKBKPKSY-LLESYXQASA-N	-1	1	612.661	0.831	1	30		KCEFMM
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1	ZINC000143327206	562834886	/nfs/dbraw/zinc/83/48/86/562834886.db2.gz	GSNMAQWJDMMLEX-HHHXNRCGSA-N	-1	1	520.565	0.953	1	30		KCEFMM
CO/N=C/[C@H]1COC(=O)N1c1noc2c1cc1c(c2F)N2C[C@@H](C)O[C@@H](C)[C@@H]2C2(C1)C(=O)[N-]C(=O)NC2=O	ZINC000145881752	562837727	/nfs/dbraw/zinc/83/77/27/562837727.db2.gz	HTTNXWAFNQCFIN-KSGJWKMVSA-N	-1	1	530.469	0.815	1	30		KCEFMM
CO/N=C/[C@H]1CN(c2noc3c2cc2c(c3F)N3C[C@@H](C)O[C@@H](C)[C@@H]3C3(C2)C(=O)[N-]C(=O)NC3=O)C(=O)O1	ZINC000147992975	562839823	/nfs/dbraw/zinc/83/98/23/562839823.db2.gz	IHVAQZOXFWUQMS-KSGJWKMVSA-N	-1	1	530.469	0.815	1	30		KCEFMM
CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc([O-])c(Cl)c1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+]	ZINC000150593189	562846374	/nfs/dbraw/zinc/84/63/74/562846374.db2.gz	LNRXFFGKAKWQCV-POFVNBGYSA-N	-1	1	689.232	0.607	1	30		KCEFMM
CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc([O-])c(Cl)c1)C(=O)N1[C@@H]2C[C@H](OS(=O)(=O)[O-])CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+]	ZINC000150593190	562846379	/nfs/dbraw/zinc/84/63/79/562846379.db2.gz	LNRXFFGKAKWQCV-UKQMSPPKSA-N	-1	1	689.232	0.607	1	30		KCEFMM
CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@H](C[S@](=O)c4ccccc4)[C@H]3C[C@@H]12	ZINC000169304129	562853269	/nfs/dbraw/zinc/85/32/69/562853269.db2.gz	WMKWENUQUZJPFI-HJLONDCJSA-N	-1	1	554.621	0.635	1	30		KCEFMM
CC[C@H](C)[C@H](NC(=O)[C@H](O)Cc1ccc([O-])c(Cl)c1)C(=O)N1[C@@H]2C[C@@H](OS(=O)(=O)[O-])CC[C@@H]2C[C@H]1C(=O)NCCCCNC(N)=[NH2+]	ZINC000169308562	562854120	/nfs/dbraw/zinc/85/41/20/562854120.db2.gz	LNRXFFGKAKWQCV-JTHSSHRWSA-N	-1	1	689.232	0.607	1	30		KCEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(=[NH2+])NC(C)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000169330085	562858631	/nfs/dbraw/zinc/85/86/31/562858631.db2.gz	CPFNFYWONDKHRN-VEBUABNOSA-N	-1	1	689.811	0.223	1	30		KCEFMM