smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=NC(C(=O)c3ccccc3)=C([O-])c3ccccc3)cc2)n1	ZINC000000672257	551519520	/nfs/dbraw/zinc/51/95/20/551519520.db2.gz	GUBCDYYHCODVLQ-UHFFFAOYSA-N	-2	0	513.579	4.428	50	30		KIEARL
CC1=C(C2=C(C)C(=O)c3c(c(C=O)c([O-])c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c([O-])c(O)c(C(C)C)c2C1=O	ZINC000001633227	551687072	/nfs/dbraw/zinc/68/70/72/551687072.db2.gz	YSPBCFMMSKAENM-UHFFFAOYSA-N	-2	0	546.528	4.472	50	30		KIEARL
O=C([N-]Cc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]Cc1ccc2c(c1)OCO2	ZINC000002748051	552174917	/nfs/dbraw/zinc/17/49/17/552174917.db2.gz	GGMZNQVCISSXFJ-UHFFFAOYSA-N	-2	0	556.362	4.458	50	30		KIEARL
C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)([O-])[O-])c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000003939013	552423067	/nfs/dbraw/zinc/42/30/67/552423067.db2.gz	BARDROPHSZEBKC-OITMNORJSA-N	-2	0	614.411	4.366	50	30	fda	KIEARL
O=S(=O)([O-])c1ccc(N[P+](Nc2ccc(S(=O)(=O)[O-])cc2)(Nc2ccc(S(=O)(=O)[O-])cc2)Nc2ccc(S(=O)(=O)[O-])cc2)cc1	ZINC000004551941	552465861	/nfs/dbraw/zinc/46/58/61/552465861.db2.gz	MGDVUHMQNLOQOD-UHFFFAOYSA-O	-3	0	719.714	4.099	50	30		KIEARL
Cc1cc(/C(c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)=C2\C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O	ZINC000004726498	552473045	/nfs/dbraw/zinc/47/30/45/552473045.db2.gz	GNKCWVPIWVNYKN-ATVHPVEESA-N	-3	0	539.345	4.294	50	30		KIEARL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)nn1	ZINC000005345204	552497927	/nfs/dbraw/zinc/49/79/27/552497927.db2.gz	CRKZOMMPDOLCMT-UFFVCSGVSA-N	-2	0	542.209	4.267	50	30		KIEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000008397537	552996881	/nfs/dbraw/zinc/99/68/81/552996881.db2.gz	RSNPDGKQLORZMJ-HPNDGRJYSA-N	-2	0	503.565	4.276	50	30		KIEARL
CCOc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000008452798	553064695	/nfs/dbraw/zinc/06/46/95/553064695.db2.gz	BIQKTYBLHUFHHL-UHFFFAOYSA-N	-2	0	642.159	4.314	50	30		KIEARL
Cc1ccc(NC(=S)NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C	ZINC000008685561	553114624	/nfs/dbraw/zinc/11/46/24/553114624.db2.gz	SWHACQNPIPSMSC-UHFFFAOYSA-N	-2	0	515.573	4.435	50	30		KIEARL
O=c1c(N=Nc2ccc3ccccc3c2S(=O)(=O)[O-])c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1	ZINC000015938917	553543195	/nfs/dbraw/zinc/54/31/95/553543195.db2.gz	BNAKIIWTZNNZDK-VYIQYICTSA-N	-2	0	515.507	4.214	50	30		KIEARL
N#Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C#N	ZINC000033354268	553929186	/nfs/dbraw/zinc/92/91/86/553929186.db2.gz	DVAFFSDBWULNNX-UHFFFAOYSA-N	-2	0	578.544	4.001	50	30		KIEARL
O=C([N-][C@@H]1OCCO[C@@H]1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000033354540	553930242	/nfs/dbraw/zinc/93/02/42/553930242.db2.gz	OECAFRUTKVSXGY-ZXZARUISSA-N	-2	0	510.178	4.264	50	30		KIEARL
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])OC(=O)CCCCCCC	ZINC000036178981	541109654	/nfs/dbraw/zinc/10/96/54/541109654.db2.gz	MBDSUZSCJLRKPC-QGZVFWFLSA-N	-3	0	504.450	4.389	50	30	in-vitro	KIEARL
Cc1cc(/C(c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)=C2/C=C(C)C(=O)C(C(=O)[O-])=C2)cc(C(=O)[O-])c1O	ZINC000044032224	554300287	/nfs/dbraw/zinc/30/02/87/554300287.db2.gz	GNKCWVPIWVNYKN-SFQUDFHCSA-N	-3	0	539.345	4.294	50	30		KIEARL
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)cc1	ZINC000059706144	554425686	/nfs/dbraw/zinc/42/56/86/554425686.db2.gz	WNFPSMLNWKABFD-WEMUOSSPSA-N	-2	0	533.591	4.284	50	30		KIEARL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059778386	554429291	/nfs/dbraw/zinc/42/92/91/554429291.db2.gz	SEQWXTQDZCTRBI-LICLKQGHSA-N	-2	0	529.343	4.465	50	30		KIEARL
CC(C)(C)OC(=O)N[C@@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071788015	553637497	/nfs/dbraw/zinc/63/74/97/553637497.db2.gz	ZWRJPLNCTNRXPE-NRFANRHFSA-N	-2	0	542.589	4.158	50	30		KIEARL
CC(C)(C)OC(=O)N[C@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)[O-]	ZINC000071788039	553637429	/nfs/dbraw/zinc/63/74/29/553637429.db2.gz	ZWRJPLNCTNRXPE-OAQYLSRUSA-N	-2	0	542.589	4.158	50	30		KIEARL
O=c1c(N=Nc2ccc(CS(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000085413339	553681032	/nfs/dbraw/zinc/68/10/32/553681032.db2.gz	JWAFHODEXYEEKB-WEMUOSSPSA-N	-2	0	517.592	4.417	50	30		KIEARL
C=CCOC(=O)N=C([N-]C(=O)OCC=C)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000097950107	553803394	/nfs/dbraw/zinc/80/33/94/553803394.db2.gz	RSPFZCDVPTYBLY-DEOSSOPVSA-N	-2	0	564.595	4.143	50	30		KIEARL
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000097958074	553851179	/nfs/dbraw/zinc/85/11/79/553851179.db2.gz	CBCKZWYJBWNAKF-QJOMJCCJSA-N	-2	0	520.390	4.010	50	30		KIEARL
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1	ZINC000097958498	553855243	/nfs/dbraw/zinc/85/52/43/553855243.db2.gz	XIGYWZHSSWEVLR-UNOMPAQXSA-N	-2	0	519.457	4.092	50	30		KIEARL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000097960530	553872313	/nfs/dbraw/zinc/87/23/13/553872313.db2.gz	SEQWXTQDZCTRBI-YVLHZVERSA-N	-2	0	529.343	4.465	50	30		KIEARL
[O-]c1c(I)cc(I)cc1/C=N/CC(O)C/N=C/c1cc(I)cc(I)c1[O-]	ZINC000097961997	553882292	/nfs/dbraw/zinc/88/22/92/553882292.db2.gz	DSDOCFVXOUDSOI-WFEWZNOJSA-N	-2	0	801.926	4.415	50	30		KIEARL
COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(I)cc(I)c2[O-])c1	ZINC000097970492	553954987	/nfs/dbraw/zinc/95/49/87/553954987.db2.gz	FZOCFRAZUHSXPZ-UFWORHAWSA-N	-2	0	578.173	4.413	50	30		KIEARL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(I)cc(I)c2[O-])cc1	ZINC000097970663	553957213	/nfs/dbraw/zinc/95/72/13/553957213.db2.gz	OZGMCHVCYDDODZ-UFWORHAWSA-N	-2	0	578.173	4.413	50	30		KIEARL
[O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000097970907	553959272	/nfs/dbraw/zinc/95/92/72/553959272.db2.gz	CQIZCQBGJUKNHA-QGMBQPNBSA-N	-2	0	548.147	4.405	50	30		KIEARL
C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21	ZINC000097973111	553968166	/nfs/dbraw/zinc/96/81/66/553968166.db2.gz	VEADRQSXKLRTGC-UHFFFAOYSA-O	-2	0	762.949	4.382	50	30		KIEARL
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc5ccccc5c4S(=O)(=O)[O-])c3=O)n2)cc1	ZINC000100005414	554178017	/nfs/dbraw/zinc/17/80/17/554178017.db2.gz	BPZRAKOXQGWRDV-SZXQPVLSSA-N	-2	0	521.580	4.409	50	30		KIEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000100005816	554178041	/nfs/dbraw/zinc/17/80/41/554178041.db2.gz	QELLTOOAKOSLTK-QYQHSDTDSA-N	-2	0	548.562	4.184	50	30		KIEARL
COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)cc1	ZINC000100005961	554178033	/nfs/dbraw/zinc/17/80/33/554178033.db2.gz	WNFPSMLNWKABFD-NFFVHWSESA-N	-2	0	533.591	4.284	50	30		KIEARL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000100230493	554256353	/nfs/dbraw/zinc/25/63/53/554256353.db2.gz	KWUNKMXCVKSAEL-QFIPXVFZSA-N	-2	0	568.627	4.384	50	30		KIEARL
CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1	ZINC000100257839	554264997	/nfs/dbraw/zinc/26/49/97/554264997.db2.gz	MCLDMRHCGSKQII-JOCHJYFZSA-N	-2	0	528.945	4.087	50	30		KIEARL
CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000100257845	554264870	/nfs/dbraw/zinc/26/48/70/554264870.db2.gz	MCLDMRHCGSKQII-QFIPXVFZSA-N	-2	0	528.945	4.087	50	30		KIEARL
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)cc1	ZINC000101932047	554851782	/nfs/dbraw/zinc/85/17/82/554851782.db2.gz	LZSIPSXDRCAQQC-NFFVHWSESA-N	-2	0	578.588	4.193	50	30		KIEARL
O=c1c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000253531975	572299012	/nfs/dbraw/zinc/29/90/12/572299012.db2.gz	RSNPDGKQLORZMJ-UHFFFAOYSA-N	-2	0	503.565	4.276	50	30		KIEARL
O=c1c(N=Nc2ccc(CS(=O)(=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccccc2)cs1	ZINC000253532190	572299092	/nfs/dbraw/zinc/29/90/92/572299092.db2.gz	JWAFHODEXYEEKB-UHFFFAOYSA-N	-2	0	517.592	4.417	50	30		KIEARL
CCN(CC)c1ccc2c(c1)OC(=O)C(=CC=C1N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2=O	ZINC000328578936	572145546	/nfs/dbraw/zinc/14/55/46/572145546.db2.gz	ACILOXWOYCJZEB-HKFUVKCYSA-O	-2	0	597.710	4.482	50	30		KIEARL
CCN(CC)c1ccc2c(c1)OC(=O)C(=CC=C1N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2=O	ZINC000328578937	572146173	/nfs/dbraw/zinc/14/61/73/572146173.db2.gz	ACILOXWOYCJZEB-MIKZCXJYSA-O	-2	0	597.710	4.482	50	30		KIEARL