smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CSc2c[nH]nn2)C(=O)[O-])c(F)c1	ZINC000003815828	561682991	/nfs/dbraw/zinc/68/29/91/561682991.db2.gz	ZBZHWMKFQIBCFP-JOCHJYFZSA-N	-1	1	549.588	2.412	1	30		KEEFMM
C=C[C@]1(C)C[C@@H](OC(=O)[N-]C(=O)c2ccc(N)nn2)[C@@]2(C)[C@@H]3C(=O)[C@@H](O)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000003955188	561690792	/nfs/dbraw/zinc/69/07/92/561690792.db2.gz	PERZNADJRXUFKZ-YEAQTOLVSA-N	-1	1	500.596	2.259	1	30		KEEFMM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC([O-])=NS(=O)(=O)c2ccc(Cl)cc2)C(=O)NO)cc1	ZINC000026252400	561774390	/nfs/dbraw/zinc/77/43/90/561774390.db2.gz	IKGRNTUENROFIR-OAQYLSRUSA-N	-1	1	641.080	2.035	1	30		KEEFMM
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)C(=O)NO)cc1	ZINC000026252400	561774387	/nfs/dbraw/zinc/77/43/87/561774387.db2.gz	IKGRNTUENROFIR-OAQYLSRUSA-N	-1	1	641.080	2.035	1	30		KEEFMM
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[N-]C(=O)C(F)(F)F	ZINC000026674131	561813326	/nfs/dbraw/zinc/81/33/26/561813326.db2.gz	DVYDVLADMAVBLX-VABKMULXSA-N	-1	1	578.588	2.417	1	30		KEEFMM
C=CCn1c(=O)n([C@@H]2O[C@@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]2OC(=O)CCC)c2nc(NC(=O)CCC)[n-]c(=O)c21	ZINC000027109629	561841075	/nfs/dbraw/zinc/84/10/75/561841075.db2.gz	VVPYDKGPQFCUQN-LWDVXURUSA-N	-1	1	619.672	2.475	1	30		KEEFMM
C=CCn1c(=O)n([C@H]2O[C@@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]2OC(=O)CCC)c2nc(NC(=O)CCC)[n-]c(=O)c21	ZINC000027109631	561841131	/nfs/dbraw/zinc/84/11/31/561841131.db2.gz	VVPYDKGPQFCUQN-WFMXPCLPSA-N	-1	1	619.672	2.475	1	30		KEEFMM
C=CCn1c(=O)n([C@@H]2O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]2OC(=O)CCC)c2nc(NC(=O)CCC)[n-]c(=O)c21	ZINC000027109633	561841156	/nfs/dbraw/zinc/84/11/56/561841156.db2.gz	VVPYDKGPQFCUQN-ZHKMAXBCSA-N	-1	1	619.672	2.475	1	30		KEEFMM
C=CCn1c(=O)n([C@H]2O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]2OC(=O)CCC)c2nc(NC(=O)CCC)[n-]c(=O)c21	ZINC000027109634	561841122	/nfs/dbraw/zinc/84/11/22/561841122.db2.gz	VVPYDKGPQFCUQN-COIGQRNPSA-N	-1	1	619.672	2.475	1	30		KEEFMM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CSc2c[nH]nn2)C(=O)[O-])c(F)c1	ZINC000027215678	561848319	/nfs/dbraw/zinc/84/83/19/561848319.db2.gz	ZBZHWMKFQIBCFP-QFIPXVFZSA-N	-1	1	549.588	2.412	1	30		KEEFMM
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(OCC(=O)NO)ccc3N2)c1=O	ZINC000029128422	562000845	/nfs/dbraw/zinc/00/08/45/562000845.db2.gz	QQQNUPKTFJRVEI-UHFFFAOYSA-N	-1	1	533.588	2.169	1	30		KEEFMM
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480876	562027385	/nfs/dbraw/zinc/02/73/85/562027385.db2.gz	CFJPGNXSPHQGHV-UIOOFZCWSA-N	-1	1	670.770	2.078	1	30		KEEFMM
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480876	562027382	/nfs/dbraw/zinc/02/73/82/562027382.db2.gz	CFJPGNXSPHQGHV-UIOOFZCWSA-N	-1	1	670.770	2.078	1	30		KEEFMM
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480880	562027373	/nfs/dbraw/zinc/02/73/73/562027373.db2.gz	CFJPGNXSPHQGHV-IZZNHLLZSA-N	-1	1	670.770	2.078	1	30		KEEFMM
COC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000029480880	562027372	/nfs/dbraw/zinc/02/73/72/562027372.db2.gz	CFJPGNXSPHQGHV-IZZNHLLZSA-N	-1	1	670.770	2.078	1	30		KEEFMM
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nn[nH]n2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029555438	562032065	/nfs/dbraw/zinc/03/20/65/562032065.db2.gz	SHTBECWTWGDPKZ-PWBHZWRTSA-N	-1	1	597.636	2.125	1	30		KEEFMM
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nn[nH]n2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21	ZINC000029555442	562032056	/nfs/dbraw/zinc/03/20/56/562032056.db2.gz	SHTBECWTWGDPKZ-OYMMJLNRSA-N	-1	1	597.636	2.125	1	30		KEEFMM
O=C(N=S(=O)([O-])c1cccc(Cl)c1)NCCC[NH2+]CCCNC(=O)N=S(=O)([O-])c1cccc(Cl)c1	ZINC000044360940	562655670	/nfs/dbraw/zinc/65/56/70/562655670.db2.gz	KSSILXXJPRUDKM-UHFFFAOYSA-N	-1	1	566.489	2.448	1	30		KEEFMM
O=C(N=S(=O)([O-])c1cccc(Cl)c1)NCCC[NH2+]CCCNC(=O)[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000044360940	562655669	/nfs/dbraw/zinc/65/56/69/562655669.db2.gz	KSSILXXJPRUDKM-UHFFFAOYSA-N	-1	1	566.489	2.448	1	30		KEEFMM
C=CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)OCCCC	ZINC000045186596	562658189	/nfs/dbraw/zinc/65/81/89/562658189.db2.gz	GHIAVDCQAMRUDS-FQEVSTJZSA-N	-1	1	513.576	2.324	1	30		KEEFMM
COC[C@H]1OC(=O)C(CN(C)CCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000053059185	562696211	/nfs/dbraw/zinc/69/62/11/562696211.db2.gz	BRYZLAMDURDEJP-MNORPUJZSA-N	-1	1	547.601	2.049	1	30		KEEFMM
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@@]([O-])(C(N)=O)C(F)(F)F)s1	ZINC000068247684	562716187	/nfs/dbraw/zinc/71/61/87/562716187.db2.gz	AAAMYWMNTPTTKE-JDNHERCYSA-N	-1	1	550.478	2.436	1	30		KEEFMM
CCCNc1c2ccc(CN3CCC3)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-]	ZINC000071294395	562716894	/nfs/dbraw/zinc/71/68/94/562716894.db2.gz	PFIMNPKYEFRSEK-XCZMHNGLSA-N	-1	1	590.677	2.301	1	30		KEEFMM
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@H]4CC[C@H](O[C@H]5C=CC(=O)[C@H](C)O5)[C@H](C)O4)C[C@@]3(O)C=C2)C[C@@H](O)[C@@H]1O[C@H]1C=CC(=O)[C@H](C)O1	ZINC000095551655	562760368	/nfs/dbraw/zinc/76/03/68/562760368.db2.gz	PSCPFFPJZFSAMI-USAPNZCCSA-N	-1	1	820.841	2.484	1	30		KEEFMM
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@]([O-])(C(N)=O)C(F)(F)F)s1	ZINC000095585677	562773644	/nfs/dbraw/zinc/77/36/44/562773644.db2.gz	AAAMYWMNTPTTKE-ABKXIKBNSA-N	-1	1	550.478	2.436	1	30		KEEFMM
CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3[O-])n2/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095605519	562781614	/nfs/dbraw/zinc/78/16/14/562781614.db2.gz	FRKWLBKWFATYGB-INTVQWMDSA-N	-1	1	642.643	2.414	1	30		KEEFMM
C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC[S@](=O)c2nn[nH]n2)C(=O)[O-])c(F)c1	ZINC000102778762	562813287	/nfs/dbraw/zinc/81/32/87/562813287.db2.gz	LUEVROSCLILPJS-PHZMSIOZSA-N	-1	1	608.656	2.405	1	30		KEEFMM
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=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	ZINC000102960203	562813725	/nfs/dbraw/zinc/81/37/25/562813725.db2.gz	KKZJVQQMUCBLHR-WDIHLPTNSA-N	-1	1	546.617	2.320	1	30		KEEFMM
CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3/C=N/[O-])c(=O)oc2c1	ZINC000103188805	562815615	/nfs/dbraw/zinc/81/56/15/562815615.db2.gz	BQCPSMIESWQJRY-LCHFAGMQSA-N	-1	1	517.593	2.497	1	30		KEEFMM
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(=N/OCC(=O)[O-])[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	ZINC000150551312	562844601	/nfs/dbraw/zinc/84/46/01/562844601.db2.gz	DNQYUDSCCLRSJM-VYYJDCGHSA-N	-1	1	687.791	2.010	1	30		KEEFMM
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CC[NH+](C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1	ZINC000150554053	562844689	/nfs/dbraw/zinc/84/46/89/562844689.db2.gz	WVVWVGXFZGDPTN-TZOYRCABSA-N	-1	1	686.220	2.222	1	30		KEEFMM
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CC[NH+](C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000150554058	562844686	/nfs/dbraw/zinc/84/46/86/562844686.db2.gz	WVVWVGXFZGDPTN-QJCFEGQGSA-N	-1	1	686.220	2.222	1	30		KEEFMM
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CC[NH+](C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1	ZINC000150554062	562844682	/nfs/dbraw/zinc/84/46/82/562844682.db2.gz	WVVWVGXFZGDPTN-IDYZAIHJSA-N	-1	1	686.220	2.222	1	30		KEEFMM
COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CC[NH+](C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000150554066	562844692	/nfs/dbraw/zinc/84/46/92/562844692.db2.gz	WVVWVGXFZGDPTN-ABCYJOGFSA-N	-1	1	686.220	2.222	1	30		KEEFMM
COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@@H]([C@H](C)C=C(C)C=CC([O-])=C1C(=O)CN(C)C1=O)[C@@H]3C	ZINC000169364560	562864399	/nfs/dbraw/zinc/86/43/99/562864399.db2.gz	GJDWUPRATYQDKW-QDGWWXFLSA-N	-1	1	517.575	2.034	1	30		KEEFMM
CC[N@H+]1CCN([C@@H](N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1	ZINC000169694508	562865346	/nfs/dbraw/zinc/86/53/46/562865346.db2.gz	OCBISIUSASRRNI-QGGCDAQJSA-N	-1	1	580.592	2.350	1	30		KEEFMM
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H]4C(=O)C5=C([O-])c6c(O)cc(C)cc6C(=O)[C@@]56[C@@H](C(=O)C1C2=O)[C@@H](O)[C@@H]3[C@H]6[C@H]4O	ZINC000238755292	562881207	/nfs/dbraw/zinc/88/12/07/562881207.db2.gz	OYNIPTDPTUSUAY-ADCVZWAESA-N	-1	1	542.496	2.011	1	30		KEEFMM
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=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	ZINC000299844346	562889298	/nfs/dbraw/zinc/88/92/98/562889298.db2.gz	KKZJVQQMUCBLHR-AWFZTMBGSA-N	-1	1	546.617	2.320	1	30		KEEFMM
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=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	ZINC000299844347	562889317	/nfs/dbraw/zinc/88/93/17/562889317.db2.gz	KKZJVQQMUCBLHR-FPHLNJFVSA-N	-1	1	546.617	2.320	1	30		KEEFMM
CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C([O-])=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	ZINC000299844348	562889310	/nfs/dbraw/zinc/88/93/10/562889310.db2.gz	KKZJVQQMUCBLHR-TVJABLHXSA-N	-1	1	546.617	2.320	1	30		KEEFMM
CC[C@H]1C[C@@H]2C[C@H]3[C@H]([C@@H]2[C@H]1C)[C@@H](O)C[C@H]1C=CC([O-])=C2C(=O)N[C@@H](C2=O)[C@@H](O)CCNC(=O)/C=C\C[C@H]31	ZINC000299849606	562890499	/nfs/dbraw/zinc/89/04/99/562890499.db2.gz	ORNAXAMDOONKBX-AKUQUMFLSA-N	-1	1	512.647	2.181	1	30		KEEFMM
CC[C@H]1C[C@@H]2C[C@H]3[C@H]([C@@H]2[C@H]1C)[C@@H](O)C[C@H]1C=CC([O-])=C2C(=O)N[C@@H](C2=O)[C@H](O)CCNC(=O)/C=C\C[C@H]31	ZINC000299849610	562890514	/nfs/dbraw/zinc/89/05/14/562890514.db2.gz	ORNAXAMDOONKBX-YCGSVYCOSA-N	-1	1	512.647	2.181	1	30		KEEFMM
Cc1cc(O)c2c(c1)C(=O)[C@@]13[C@H]4C(=O)C5=C([O-])c6c(O)cc(C)cc6C(=O)[C@@]56[C@@H](C(=O)C1C2=O)[C@H](O)[C@@H]3[C@H]6[C@H]4O	ZINC000473088564	562897308	/nfs/dbraw/zinc/89/73/08/562897308.db2.gz	OYNIPTDPTUSUAY-FOMABWSXSA-N	-1	1	542.496	2.011	1	30		KEEFMM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@H]2CCCCN21)CN5	ZINC000473129069	562899992	/nfs/dbraw/zinc/89/99/92/562899992.db2.gz	FKFKFWIZQCBLSY-JNHZLJMLSA-N	-1	1	648.635	2.360	1	30		KEEFMM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](C[C@@H]2CCCCN21)CN5	ZINC000473129070	562899998	/nfs/dbraw/zinc/89/99/98/562899998.db2.gz	FKFKFWIZQCBLSY-VUXJIGELSA-N	-1	1	648.635	2.360	1	30		KEEFMM
COc1cc2c(c([O-])c1C1=C(OC)C(=O)c3c(O)c4c(c(O)c3C1=O)C(=O)O[C@@H](C)C4)C(=O)C1=C(C[C@H](C)OC1=O)C2=O	ZINC000653850831	562915525	/nfs/dbraw/zinc/91/55/25/562915525.db2.gz	POMVVDYVRRMZDL-IUCAKERBSA-N	-1	1	590.493	2.361	1	30		KEEFMM