smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-]	ZINC000003927077	561686823	/nfs/dbraw/zinc/68/68/23/561686823.db2.gz	PRODPGIBWNIZEX-BNCSLUSBSA-N	-2	1	705.766	-1.991	1	30		KAEFML
Cn1c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n[n-]c(=O)c1=O	ZINC000026143752	561767070	/nfs/dbraw/zinc/76/70/70/561767070.db2.gz	WDDFWLOQFLMRMT-KZXIWXPYSA-N	-2	1	554.542	-1.225	1	30		KAEFML
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](N)CS)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000026189731	561773272	/nfs/dbraw/zinc/77/32/72/561773272.db2.gz	LUMSJPLTNUXQPW-KPYNIODISA-N	-3	1	691.761	-3.318	1	30		KAEFML
CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](C=O)CC(=O)[O-]	ZINC000027080293	561834884	/nfs/dbraw/zinc/83/48/84/561834884.db2.gz	LJNJYMYHYQWNJJ-CWJKEVGVSA-N	-2	1	588.574	-1.602	1	30		KAEFML
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)[N-]S(=O)(=O)C(F)(F)F	ZINC000029127830	562000345	/nfs/dbraw/zinc/00/03/45/562000345.db2.gz	YCHWEOLIVGHDAF-VYJAJWGXSA-N	-2	1	720.732	-1.177	1	30		KAEFML
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(CC(=O)[O-])C4=O)CS[C@H]23)cs1	ZINC000029484932	562027968	/nfs/dbraw/zinc/02/79/68/562027968.db2.gz	SCAHEOUAMVSEDY-IVVCCBAISA-N	-2	1	522.521	-1.115	1	30		KAEFML
C#C[C@]1(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000033816393	562037571	/nfs/dbraw/zinc/03/75/71/562037571.db2.gz	DKGZXVAHKCJMQI-YGOYTEALSA-N	-3	1	506.190	-1.160	1	30		KAEFML
C#C[C@]1(CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000033816393	562037569	/nfs/dbraw/zinc/03/75/69/562037569.db2.gz	DKGZXVAHKCJMQI-YGOYTEALSA-N	-3	1	506.190	-1.160	1	30		KAEFML
[N-]=[N+]=Nc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000038151337	562066935	/nfs/dbraw/zinc/06/69/35/562066935.db2.gz	DYVGSULTDVJPTN-UAKXSSHOSA-N	-3	1	525.153	-1.559	1	30		KAEFML
[N-]=[N+]=Nc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000038151337	562066933	/nfs/dbraw/zinc/06/69/33/562066933.db2.gz	DYVGSULTDVJPTN-UAKXSSHOSA-N	-3	1	525.153	-1.559	1	30		KAEFML
CC#Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)nc1C(N)=O	ZINC000044093853	562652398	/nfs/dbraw/zinc/65/23/98/562652398.db2.gz	HYWJTHXCIBARME-UGKPPGOTSA-N	-3	1	521.205	-1.684	1	30		KAEFML
CC#Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)nc1C(N)=O	ZINC000044093853	562652397	/nfs/dbraw/zinc/65/23/97/562652397.db2.gz	HYWJTHXCIBARME-UGKPPGOTSA-N	-3	1	521.205	-1.684	1	30		KAEFML
CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-])[C@@H](C)CC	ZINC000049808178	562686604	/nfs/dbraw/zinc/68/66/04/562686604.db2.gz	QPJGJFFKTGETGB-QHXHSKPESA-N	-2	1	709.695	-3.163	1	30		KAEFML
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000049932100	562694771	/nfs/dbraw/zinc/69/47/71/562694771.db2.gz	RHGYDJCNYMEONQ-RTOMLYRKSA-N	-2	1	736.733	-4.142	1	30		KAEFML
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000068246800	562716138	/nfs/dbraw/zinc/71/61/38/562716138.db2.gz	AALLRVSISIPCOY-CMHWWOLMSA-N	-2	1	714.652	-3.884	1	30		KAEFML
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H]3CCCO3)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084587882	562743575	/nfs/dbraw/zinc/74/35/75/562743575.db2.gz	VKUMDNHDIIKXAL-WLXQYJLSSA-N	-2	1	724.691	-2.059	1	30		KAEFML
N#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084588056	562743587	/nfs/dbraw/zinc/74/35/87/562743587.db2.gz	DFVPCNAMNAPBCX-LTGWCKQJSA-N	-3	1	531.204	-1.506	1	30		KAEFML
N#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084588056	562743586	/nfs/dbraw/zinc/74/35/86/562743586.db2.gz	DFVPCNAMNAPBCX-LTGWCKQJSA-N	-3	1	531.204	-1.506	1	30		KAEFML
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084596979	562743898	/nfs/dbraw/zinc/74/38/98/562743898.db2.gz	AALLRVSISIPCOY-GGTUWNSVSA-N	-2	1	714.652	-3.884	1	30		KAEFML
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CCCO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084616905	562744711	/nfs/dbraw/zinc/74/47/11/562744711.db2.gz	CKSCMHVPQRUNPZ-VXATZWGMSA-N	-2	1	698.653	-2.855	1	30		KAEFML
C#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084618293	562745094	/nfs/dbraw/zinc/74/50/94/562745094.db2.gz	DQTPSDGEFWPGHF-VUXODMRMSA-N	-3	1	530.216	-1.396	1	30		KAEFML
C#C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084618293	562745093	/nfs/dbraw/zinc/74/50/93/562745093.db2.gz	DQTPSDGEFWPGHF-VUXODMRMSA-N	-3	1	530.216	-1.396	1	30		KAEFML
CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)[O-]	ZINC000084619025	562745161	/nfs/dbraw/zinc/74/51/61/562745161.db2.gz	FLLJVSODGOOANJ-NXVABXEYSA-N	-2	1	697.625	-3.752	1	30		KAEFML
CC(=O)C(O)=C(N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)CO	ZINC000095099881	571795365	/nfs/dbraw/zinc/79/53/65/571795365.db2.gz	MVHRGUAARHOHCJ-JANKDUHBSA-N	-2	1	687.419	-5.764	1	30	endogenous,in-vitro	KAEFML
CC(=O)C(O)=C(N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)CO	ZINC000095099881	571795362	/nfs/dbraw/zinc/79/53/62/571795362.db2.gz	MVHRGUAARHOHCJ-JANKDUHBSA-N	-2	1	687.419	-5.764	1	30	endogenous,in-vitro	KAEFML
NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1N	ZINC000095543147	562757122	/nfs/dbraw/zinc/75/71/22/562757122.db2.gz	MNGGKHMVRRDMJF-CMOCDZPBSA-N	-2	1	756.755	-2.350	1	30		KAEFML
NC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)c1ccccc1N	ZINC000095543235	562757138	/nfs/dbraw/zinc/75/71/38/562757138.db2.gz	RGCTVOYKXDNEDS-VUBDRERZSA-N	-2	1	786.781	-2.989	1	30		KAEFML
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])[N-]C(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000095543373	562757210	/nfs/dbraw/zinc/75/72/10/562757210.db2.gz	DEFUEKKIKFDTMP-DKEXWMQESA-N	-2	1	775.817	-2.053	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910874	562800083	/nfs/dbraw/zinc/80/00/83/562800083.db2.gz	ASQTXDXTJQOMGF-UHCPQRMESA-N	-3	1	821.790	-3.105	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000096910875	562800098	/nfs/dbraw/zinc/80/00/98/562800098.db2.gz	ASQTXDXTJQOMGF-NRGCDFITSA-N	-3	1	821.790	-3.105	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1OC[C@H](O)[C@@H]1O	ZINC000096910881	562800095	/nfs/dbraw/zinc/80/00/95/562800095.db2.gz	HUIGTUOWZGAVHL-WPJHYLLKSA-N	-2	1	648.622	-2.468	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000096910882	562800087	/nfs/dbraw/zinc/80/00/87/562800087.db2.gz	HUIGTUOWZGAVHL-NAXXXHNQSA-N	-2	1	648.622	-2.468	1	30		KAEFML
CONCC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C	ZINC000096910883	562800091	/nfs/dbraw/zinc/80/00/91/562800091.db2.gz	BJYZLQVUQXVZRN-XPEKFKQWSA-N	-2	1	546.533	-1.258	1	30		KAEFML
Nc1nc(/C(=N/OCc2nn[n-]n2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1	ZINC000096916285	562801206	/nfs/dbraw/zinc/80/12/06/562801206.db2.gz	MPRNCTGOQGVZPA-YYTACKKMSA-N	-2	1	628.566	-3.738	1	30		KAEFML
C#C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146994049	562839047	/nfs/dbraw/zinc/83/90/47/562839047.db2.gz	SPOZRNJRZLPRHW-PKIKSRDPSA-N	-3	1	509.169	-1.231	1	30		KAEFML
C#C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146994049	562839046	/nfs/dbraw/zinc/83/90/46/562839046.db2.gz	SPOZRNJRZLPRHW-PKIKSRDPSA-N	-3	1	509.169	-1.231	1	30		KAEFML
C#CCCCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000169340957	562860736	/nfs/dbraw/zinc/86/07/36/562860736.db2.gz	CYLHTYSEZSCXEN-OJAKKHQRSA-N	-3	1	565.258	-1.037	1	30		KAEFML
C#CCCCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000169340957	562860735	/nfs/dbraw/zinc/86/07/35/562860735.db2.gz	CYLHTYSEZSCXEN-OJAKKHQRSA-N	-3	1	565.258	-1.037	1	30		KAEFML
CCc1c([O-])c(O)c2c(c1O)C(=O)C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])=C(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C2=O	ZINC000169372860	562864862	/nfs/dbraw/zinc/86/48/62/562864862.db2.gz	HCKDPUNIPUKHAY-AJNGGQMLSA-N	-3	1	844.831	-2.822	1	30		KAEFML
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CS)C(=O)N[C@H](CN[C@@H](CO)C(N)=O)CC(=O)[O-]	ZINC000169372922	562864867	/nfs/dbraw/zinc/86/48/67/562864867.db2.gz	KIPIAEWATPHWBT-WQUQOGLJSA-N	-2	1	862.901	-3.916	1	30		KAEFML
N[C@@H](CCC(=O)N[C@@H](CSC1=C(SC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c2c(O)c(O)c(O)c(O)c2C1=O)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000169373287	562864880	/nfs/dbraw/zinc/86/48/80/562864880.db2.gz	GQEPUBOKNAUDHT-BJDJZHNGSA-N	-4	1	832.776	-3.679	1	30		KAEFML
C[C@]1(O)[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@]1(C#N)n1ccc(N)nc1=O	ZINC000169709969	562870485	/nfs/dbraw/zinc/87/04/85/562870485.db2.gz	KAONGDYMRWWDBJ-SEZOGAINSA-N	-3	1	522.193	-2.144	1	30		KAEFML
C[C@]1(O)[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@]1(C#N)n1ccc(N)nc1=O	ZINC000169709969	562870484	/nfs/dbraw/zinc/87/04/84/562870484.db2.gz	KAONGDYMRWWDBJ-SEZOGAINSA-N	-3	1	522.193	-2.144	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847389	562889902	/nfs/dbraw/zinc/88/99/02/562889902.db2.gz	ASQTXDXTJQOMGF-GFLRKMEMSA-N	-3	1	821.790	-3.105	1	30		KAEFML
CON(CC(=O)Nc1ccc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)[O-])[C@H]1NC(C)=O	ZINC000299847399	562889912	/nfs/dbraw/zinc/88/99/12/562889912.db2.gz	ASQTXDXTJQOMGF-IKAWGSEGSA-N	-3	1	821.790	-3.105	1	30		KAEFML
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