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[C@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000001553592	561677521	/nfs/dbraw/zinc/67/75/21/561677521.db2.gz	IJCLIKANGQOCLK-INIZCTEOSA-N	-1	0	569.800	0.997	1	10		KCCFRM
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)[O-]	ZINC000013862851	561734841	/nfs/dbraw/zinc/73/48/41/561734841.db2.gz	IPOYXVNIBKRGLW-OALUTQOASA-N	-1	0	508.487	0.401	1	10		KCCFRM
CNC(=O)[C@@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377296	561782452	/nfs/dbraw/zinc/78/24/52/561782452.db2.gz	LAIZPUMVWPGTGK-QBPKDAKJSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CNC(=O)[C@@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377300	561782471	/nfs/dbraw/zinc/78/24/71/561782471.db2.gz	LAIZPUMVWPGTGK-VQHPVUNQSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CNC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026379354	561782940	/nfs/dbraw/zinc/78/29/40/561782940.db2.gz	QUAMZNSVXMRXER-YYIAUSFCSA-N	-1	0	523.443	0.581	1	10		KCCFRM
CNC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026379361	561782960	/nfs/dbraw/zinc/78/29/60/561782960.db2.gz	QUAMZNSVXMRXER-TWMKSMIVSA-N	-1	0	523.443	0.581	1	10		KCCFRM
CNC(=O)[C@@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000026380371	561783236	/nfs/dbraw/zinc/78/32/36/561783236.db2.gz	LAIZPUMVWPGTGK-YLFCFFPRSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CNC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000026381299	561783417	/nfs/dbraw/zinc/78/34/17/561783417.db2.gz	LAIZPUMVWPGTGK-MWDXBVQZSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CNC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026381310	561783450	/nfs/dbraw/zinc/78/34/50/561783450.db2.gz	LAIZPUMVWPGTGK-YYIAUSFCSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CNC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026390415	561785681	/nfs/dbraw/zinc/78/56/81/561785681.db2.gz	LAIZPUMVWPGTGK-TWMKSMIVSA-N	-1	0	507.444	0.875	1	10		KCCFRM
CCOC(=O)[C@H](CCC(=O)[O-])N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1	ZINC000028634778	561940812	/nfs/dbraw/zinc/94/08/12/561940812.db2.gz	ISWRKEUAFAQWCN-GWGHXMFSSA-N	-1	0	598.462	0.384	1	10		KCCFRM
CCOC(=O)[C@H](CCC(=O)[O-])N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1	ZINC000028634781	561940803	/nfs/dbraw/zinc/94/08/03/561940803.db2.gz	ISWRKEUAFAQWCN-YLQYLXCOSA-N	-1	0	598.462	0.384	1	10		KCCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714269	561954948	/nfs/dbraw/zinc/95/49/48/561954948.db2.gz	QJRITOQZSDZOAP-INIZCTEOSA-N	-1	0	569.800	0.997	1	10		KCCFRM
Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000029123698	561996998	/nfs/dbraw/zinc/99/69/98/561996998.db2.gz	NGQUGDXJNDJCOZ-GRGSLBFTSA-N	-1	0	539.505	0.518	1	10		KCCFRM
Cc1cn(C[C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000029123750	561996966	/nfs/dbraw/zinc/99/69/66/561996966.db2.gz	HJCDGMVVNLTALZ-LTIDMASMSA-N	-1	0	500.468	0.037	1	10		KCCFRM
CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)[O-]	ZINC000029477441	562026660	/nfs/dbraw/zinc/02/66/60/562026660.db2.gz	IPOYXVNIBKRGLW-MOPGFXCFSA-N	-1	0	508.487	0.401	1	10		KCCFRM
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000034801812	562041446	/nfs/dbraw/zinc/04/14/46/562041446.db2.gz	PGCZNTNNZCKKFG-BOIVZTJBSA-N	-1	0	544.509	0.375	1	10		KCCFRM
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000034801814	562041518	/nfs/dbraw/zinc/04/15/18/562041518.db2.gz	PGCZNTNNZCKKFG-ISCBHMRUSA-N	-1	0	544.509	0.375	1	10		KCCFRM
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c(O)c1C3=O	ZINC000034801816	562041488	/nfs/dbraw/zinc/04/14/88/562041488.db2.gz	FLSKAQHICLBKFX-FNHSESPTSA-N	-1	0	587.578	0.441	1	10		KCCFRM
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c(O)c1C3=O	ZINC000034801818	562041468	/nfs/dbraw/zinc/04/14/68/562041468.db2.gz	FLSKAQHICLBKFX-QBXNCHCTSA-N	-1	0	587.578	0.441	1	10		KCCFRM
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000034801820	562041457	/nfs/dbraw/zinc/04/14/57/562041457.db2.gz	PGCZNTNNZCKKFG-WVEARYDBSA-N	-1	0	544.509	0.375	1	10		KCCFRM
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc(O)c1C3=O	ZINC000034801822	562041480	/nfs/dbraw/zinc/04/14/80/562041480.db2.gz	PGCZNTNNZCKKFG-CBWDNHTMSA-N	-1	0	544.509	0.375	1	10		KCCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NS(=O)(=O)[O-])[C@H](O)[C@H](C)O1	ZINC000043833661	562650922	/nfs/dbraw/zinc/65/09/22/562650922.db2.gz	RWHBFMDRJKEETL-GKPNIHARSA-N	-1	0	607.590	0.463	1	10		KCCFRM
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1c(N(C)C)cc(N(C)C)c(O)c1C3=O	ZINC000043860871	562651069	/nfs/dbraw/zinc/65/10/69/562651069.db2.gz	BSROGOBTKDPHJQ-FIJDQKNCSA-N	-1	0	630.647	0.507	1	10		KCCFRM
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1c(N(C)C)cc(N(C)C)c(O)c1C3=O	ZINC000043860875	562651067	/nfs/dbraw/zinc/65/10/67/562651067.db2.gz	BSROGOBTKDPHJQ-GPLVQYARSA-N	-1	0	630.647	0.507	1	10		KCCFRM
COc1cc(C(=O)O[C@H]2[C@@H](O)C[C@](O)(C(=O)[O-])C[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O	ZINC000049780434	562681733	/nfs/dbraw/zinc/68/17/33/562681733.db2.gz	YAVQVQGHJZVPCC-XGXRDLAHSA-N	-1	0	534.470	0.942	1	10		KCCFRM
COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)[O-])C[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O	ZINC000049780509	562681815	/nfs/dbraw/zinc/68/18/15/562681815.db2.gz	PYGQEDZSTFIHHP-FXSUHYAKSA-N	-1	0	534.470	0.942	1	10		KCCFRM
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=N	ZINC000049783939	562683374	/nfs/dbraw/zinc/68/33/74/562683374.db2.gz	FCNMLVQYLQQPOH-FBAKCHIYSA-N	-1	0	543.525	0.560	1	10		KCCFRM
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc(O)c1C3=O	ZINC000049784525	562683613	/nfs/dbraw/zinc/68/36/13/562683613.db2.gz	PGCZNTNNZCKKFG-LJUYJRHKSA-N	-1	0	544.509	0.375	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C=C3C(=O)[N-]C(=O)NC3=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336756	562742826	/nfs/dbraw/zinc/74/28/26/562742826.db2.gz	POPQBEKIQZSVDA-XQWURTRYSA-N	-1	0	562.484	0.738	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339032	562742865	/nfs/dbraw/zinc/74/28/65/562742865.db2.gz	OUIKYOJILBXVGO-XQWURTRYSA-N	-1	0	562.484	0.738	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339038	562742828	/nfs/dbraw/zinc/74/28/28/562742828.db2.gz	OUIKYOJILBXVGO-UNNUSUAFSA-N	-1	0	562.484	0.738	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084848722	562753056	/nfs/dbraw/zinc/75/30/56/562753056.db2.gz	FOMHFKHKGXZTRL-XQWURTRYSA-N	-1	0	578.483	0.444	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=C2C(=O)[N-]C(=O)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084854255	562753054	/nfs/dbraw/zinc/75/30/54/562753054.db2.gz	RJEQRDPORNCKDC-XQWURTRYSA-N	-1	0	562.484	0.738	1	10		KCCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084858061	562753090	/nfs/dbraw/zinc/75/30/90/562753090.db2.gz	CYFFQCMYQPTLPD-XQWURTRYSA-N	-1	0	578.483	0.444	1	10		KCCFRM
COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O	ZINC000095575981	562770529	/nfs/dbraw/zinc/77/05/29/562770529.db2.gz	PFYZXYHKMIBQRL-SNYRDRRFSA-N	-1	0	510.451	0.909	1	10		KCCFRM
Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(OCC(=O)[O-])cc3)CC2)c2nc([C@H](O)CCC(=O)[O-])nn21	ZINC000095582575	562772612	/nfs/dbraw/zinc/77/26/12/562772612.db2.gz	MVJRCKQZFMHEMY-GOSISDBHSA-N	-1	0	539.553	0.240	1	10		KCCFRM
Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(OCC(=O)[O-])cc3)CC2)c2nc([C@@H](O)CCC(=O)[O-])nn21	ZINC000095582576	562772625	/nfs/dbraw/zinc/77/26/25/562772625.db2.gz	MVJRCKQZFMHEMY-SFHVURJKSA-N	-1	0	539.553	0.240	1	10		KCCFRM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1)C(N)=O	ZINC000136092049	562831141	/nfs/dbraw/zinc/83/11/41/562831141.db2.gz	KNNKVHBQTLHMDR-WNRNVDISSA-N	-1	0	551.453	0.540	1	10		KCCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N2CCOC[C@@H]2C#N)[C@H](O)[C@H](C)O1	ZINC000161921133	562849250	/nfs/dbraw/zinc/84/92/50/562849250.db2.gz	YIMDLWDNDGKDTJ-LWDLWLPESA-N	-1	0	638.626	0.267	1	10		KCCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169359522	562864073	/nfs/dbraw/zinc/86/40/73/562864073.db2.gz	BIPBRLXCYMTTCM-ZMJJUXQYSA-N	-1	0	738.621	0.408	1	10		KCCFRM
CCCCC1(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	ZINC000299853994	562891257	/nfs/dbraw/zinc/89/12/57/562891257.db2.gz	SNZHHTBLYLBORW-OTVISBKVSA-N	-1	0	500.504	0.819	1	10		KCCFRM
CCCCC1(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	ZINC000299853995	562891261	/nfs/dbraw/zinc/89/12/61/562891261.db2.gz	SNZHHTBLYLBORW-SXFAUFNYSA-N	-1	0	500.504	0.819	1	10		KCCFRM
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1C[C@](C)(O)C(=O)c2cc3c(c([O-])c21)C(=O)c1c(O)cccc1C3=O	ZINC000473125510	562899684	/nfs/dbraw/zinc/89/96/84/562899684.db2.gz	QKPNNIXAMOQQDF-OESHWEEYSA-N	-1	0	514.483	0.750	1	10		KCCFRM