smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002244167	551799362	/nfs/dbraw/zinc/79/93/62/551799362.db2.gz	XKWYQNFAGUNPJV-QFIPXVFZSA-N	-2	1	517.421	4.448	40	0		KIABML
O=C([O-])[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000002244167	551799361	/nfs/dbraw/zinc/79/93/61/551799361.db2.gz	XKWYQNFAGUNPJV-QFIPXVFZSA-N	-2	1	517.421	4.448	40	0		KIABML
O=S(=O)([N-]c1cccc(F)c1)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)[N-]c3cccc(F)c3)c2)c1	ZINC000003022750	552264447	/nfs/dbraw/zinc/26/44/47/552264447.db2.gz	FBNVAPUQJGANAY-UHFFFAOYSA-N	-2	1	564.613	4.399	40	0		KIABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)cc2)cc1	ZINC000059852902	554453257	/nfs/dbraw/zinc/45/32/57/554453257.db2.gz	HIDMLKJRQJLLOM-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2C)c1	ZINC000060017915	554488544	/nfs/dbraw/zinc/48/85/44/554488544.db2.gz	KNUDRVBTSIVBGD-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4ccccc4)ccc3Cl)cc2)n1	ZINC000060018196	554489065	/nfs/dbraw/zinc/48/90/65/554489065.db2.gz	MDBXLIHLMPZDTO-UHFFFAOYSA-N	-2	1	558.041	4.292	40	0		KIABML
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000060028146	554490475	/nfs/dbraw/zinc/49/04/75/554490475.db2.gz	GVLTUGANUFNBTJ-UHFFFAOYSA-N	-2	1	522.608	4.244	40	0		KIABML
Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)c1	ZINC000060028651	554494321	/nfs/dbraw/zinc/49/43/21/554494321.db2.gz	SAGSGPYBWYDPAX-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)n1	ZINC000060060602	554499792	/nfs/dbraw/zinc/49/97/92/554499792.db2.gz	NQCNHULYCNFSAO-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000060060668	554500172	/nfs/dbraw/zinc/50/01/72/554500172.db2.gz	ZZMSAFLNXAHQIX-UHFFFAOYSA-N	-2	1	522.608	4.244	40	0		KIABML
O=CN[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	ZINC000094303305	553696354	/nfs/dbraw/zinc/69/63/54/553696354.db2.gz	DNRNTTVIRGKKSQ-ZDUSSCGKSA-N	-2	1	804.882	4.345	40	0	in-vitro	KIABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1C(=O)NC(C)C	ZINC000100090575	554210728	/nfs/dbraw/zinc/21/07/28/554210728.db2.gz	GPLJDGJJIARVST-UHFFFAOYSA-N	-2	1	552.074	4.397	40	0		KIABML
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)ccc1OC	ZINC000100093838	554214202	/nfs/dbraw/zinc/21/42/02/554214202.db2.gz	CNSISCJOSKGRFS-UHFFFAOYSA-N	-2	1	558.465	4.353	40	0		KIABML
O=C([O-])c1cc(NC(=O)c2cc(Sc3nnnn3-c3ccccc3)c3ccccc3c2O)cc(C(=O)[O-])c1	ZINC000100988530	554549102	/nfs/dbraw/zinc/54/91/02/554549102.db2.gz	WYQQIHUIJHWZOL-UHFFFAOYSA-N	-2	1	527.518	4.321	40	0		KIABML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c2cccc3c2c1SC3=O	ZINC000102628952	554988782	/nfs/dbraw/zinc/98/87/82/554988782.db2.gz	YGJGOKDNJFKBDV-UHFFFAOYSA-N	-3	1	584.609	4.084	40	0		KIABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c(Cl)c2)cc1	ZINC000139689030	571453581	/nfs/dbraw/zinc/45/35/81/571453581.db2.gz	RCJBFITYDSDESJ-UHFFFAOYSA-N	-2	1	558.041	4.292	40	0		KIABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)n1	ZINC000140025270	571454428	/nfs/dbraw/zinc/45/44/28/571454428.db2.gz	KMORKIOEJFQTDY-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)c1	ZINC000140339831	571455564	/nfs/dbraw/zinc/45/55/64/571455564.db2.gz	QUNKJBYUWLIATR-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)c1C	ZINC000215911672	571587359	/nfs/dbraw/zinc/58/73/59/571587359.db2.gz	RETWDMYPONFGPJ-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)cc2)cc1	ZINC000215924901	571587968	/nfs/dbraw/zinc/58/79/68/571587968.db2.gz	NJEQDGOKNQIWOF-UHFFFAOYSA-N	-2	1	522.608	4.244	40	0		KIABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N-]S(=O)(=O)c4ccccc4)c3)cc2)n1	ZINC000215934866	571588429	/nfs/dbraw/zinc/58/84/29/571588429.db2.gz	PUSCYBDQROFOQZ-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)cc2C)cc1	ZINC000215938724	571588520	/nfs/dbraw/zinc/58/85/20/571588520.db2.gz	VMMALHQPHDTQPG-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3C)cc2)n1	ZINC000215942330	571588757	/nfs/dbraw/zinc/58/87/57/571588757.db2.gz	MPKIKCXLXHDMGI-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000215964002	571589657	/nfs/dbraw/zinc/58/96/57/571589657.db2.gz	XMXUGSFHBVQJBP-UHFFFAOYSA-N	-2	1	522.608	4.244	40	0		KIABML
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3Cl)cc2)n1	ZINC000216013956	571591845	/nfs/dbraw/zinc/59/18/45/571591845.db2.gz	YXFGUZPCSIFFGI-UHFFFAOYSA-N	-2	1	558.041	4.292	40	0		KIABML
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000216391808	571595712	/nfs/dbraw/zinc/59/57/12/571595712.db2.gz	CICBANWHXAPRKL-UHFFFAOYSA-N	-2	1	522.608	4.244	40	0		KIABML
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(C)c3)cc2)n1	ZINC000216473650	571596639	/nfs/dbraw/zinc/59/66/39/571596639.db2.gz	NXPIPGFIHXVSRA-UHFFFAOYSA-N	-2	1	551.650	4.256	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1[N-]S(C)(=O)=O	ZINC000225487690	571858558	/nfs/dbraw/zinc/85/85/58/571858558.db2.gz	CZLXHJVWPXDFLF-DQEYMECFSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1[N-]S(C)(=O)=O	ZINC000225487724	571858420	/nfs/dbraw/zinc/85/84/20/571858420.db2.gz	CZLXHJVWPXDFLF-RPBOFIJWSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1[N-]S(C)(=O)=O	ZINC000225487758	571858469	/nfs/dbraw/zinc/85/84/69/571858469.db2.gz	CZLXHJVWPXDFLF-LOSJGSFVSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)cc1[N-]S(C)(=O)=O	ZINC000225487791	571858580	/nfs/dbraw/zinc/85/85/80/571858580.db2.gz	CZLXHJVWPXDFLF-JWQCQUIFSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1[N-]S(C)(=O)=O	ZINC000225487840	571858477	/nfs/dbraw/zinc/85/84/77/571858477.db2.gz	BNRWOZLDVTWTJY-DQEYMECFSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1[N-]S(C)(=O)=O	ZINC000225487877	571858996	/nfs/dbraw/zinc/85/89/96/571858996.db2.gz	BNRWOZLDVTWTJY-RPBOFIJWSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1[N-]S(C)(=O)=O	ZINC000225487912	571859019	/nfs/dbraw/zinc/85/90/19/571859019.db2.gz	BNRWOZLDVTWTJY-LOSJGSFVSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)cc1[N-]S(C)(=O)=O	ZINC000225487946	571859017	/nfs/dbraw/zinc/85/90/17/571859017.db2.gz	BNRWOZLDVTWTJY-JWQCQUIFSA-N	-2	1	563.661	4.128	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O	ZINC000225491715	571861433	/nfs/dbraw/zinc/86/14/33/571861433.db2.gz	HGZZZAMXJDPJKJ-DQEYMECFSA-N	-3	1	608.654	4.295	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O	ZINC000225491756	571861795	/nfs/dbraw/zinc/86/17/95/571861795.db2.gz	HGZZZAMXJDPJKJ-RPBOFIJWSA-N	-3	1	608.654	4.295	40	0		KIABML
COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O	ZINC000225491790	571861774	/nfs/dbraw/zinc/86/17/74/571861774.db2.gz	HGZZZAMXJDPJKJ-LOSJGSFVSA-N	-3	1	608.654	4.295	40	0		KIABML
COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1[N-]S(C)(=O)=O	ZINC000225491822	571861965	/nfs/dbraw/zinc/86/19/65/571861965.db2.gz	HGZZZAMXJDPJKJ-JWQCQUIFSA-N	-3	1	608.654	4.295	40	0		KIABML
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000408547743	572226626	/nfs/dbraw/zinc/22/66/26/572226626.db2.gz	MFXBBQCFQLIUOF-UHFFFAOYSA-N	-2	1	528.637	4.305	40	0		KIABML
CCCc1nc(SC(=Cc2cc(Br)cc(I)c2[O-])C(=O)[O-])n[nH]1	ZINC000408632245	572288578	/nfs/dbraw/zinc/28/85/78/572288578.db2.gz	PGEKPKIKAWPIAZ-YHYXMXQVSA-N	-2	1	510.151	4.048	40	0		KIABML
COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000408632321	572288751	/nfs/dbraw/zinc/28/87/51/572288751.db2.gz	DHLYWYBOZVJKME-NVNXTCNLSA-N	-2	1	587.779	4.420	40	0		KIABML
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)[O-])n1	ZINC000408632434	572288848	/nfs/dbraw/zinc/28/88/48/572288848.db2.gz	PZKHETBGZAFFRY-APSNUPSMSA-N	-2	1	617.805	4.428	40	0		KIABML
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[O-])n2)c1	ZINC000408633400	572290105	/nfs/dbraw/zinc/29/01/05/572290105.db2.gz	MULSQSMKZKHZCI-BNCCVWRVSA-N	-2	1	526.354	4.477	40	0		KIABML