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]1NCCN(C(=O)c2ccc(Cl)cc2)[C@@H]1C(=O)[O-]	ZINC000006092699	304154808	/nfs/dbraw/zinc/15/48/08/304154808.db2.gz	YWCVPDCUINPDGB-ZJUUUORDSA-N	-2	1	312.709	0.292	10	0		DCAEML
Nc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2C(=O)[O-])n1	ZINC000006025581	181306779	/nfs/dbraw/zinc/30/67/79/181306779.db2.gz	WQPPHBVAEVJIHY-UHFFFAOYSA-N	-2	1	320.330	0.781	10	0		DCAEML
Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(Cl)n1	ZINC000026184380	415166178	/nfs/dbraw/zinc/16/61/78/415166178.db2.gz	MHGJLLIMBHHWOI-UHFFFAOYSA-N	-2	1	307.634	0.214	10	0		DCAEML
O=C([O-])[C@H]1[C@@H](C(=O)[O-])NCCN1C(=O)c1ccc(Cl)cc1	ZINC000006092693	304209707	/nfs/dbraw/zinc/20/97/07/304209707.db2.gz	YWCVPDCUINPDGB-VHSXEESVSA-N	-2	1	312.709	0.292	10	0		DCAEML
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C)CCC(=O)[O-])o1	ZINC000262079286	522279429	/nfs/dbraw/zinc/27/94/29/522279429.db2.gz	AVLSRWMTGCHLJU-ZETCQYMHSA-N	-2	1	304.324	0.171	10	0		DCAEML
Cc1cc(C(=O)NCc2cscn2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000174400212	416078295	/nfs/dbraw/zinc/07/82/95/416078295.db2.gz	JFNFFNIWUOYGTN-UHFFFAOYSA-N	-2	1	317.330	0.719	10	0		DCAEML
CCOC(=O)CCS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1O	ZINC000049064128	395827718	/nfs/dbraw/zinc/82/77/18/395827718.db2.gz	MEGLMFZFMXUSNP-UHFFFAOYSA-N	-2	1	317.319	0.785	10	0		DCAEML
Cc1[n-][nH]c(=O)c1S(=O)(=O)c1ccc([O-])c2ncccc12	ZINC000584653343	337381274	/nfs/dbraw/zinc/38/12/74/337381274.db2.gz	DAHZRUCXRDBNLN-GFCCVEGCSA-N	-2	1	305.315	0.588	10	0		DCAEML
CS(=O)(=O)c1nc(NC(=O)c2cc(F)ccc2O)n[n-]1	ZINC000436925791	416575256	/nfs/dbraw/zinc/57/52/56/416575256.db2.gz	JRVCXUGKQIUUMZ-UHFFFAOYSA-N	-2	1	300.271	0.305	10	0		DCAEML
CCC(F)(F)C[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000697555467	976848096	/nfs/dbraw/zinc/84/80/96/976848096.db2.gz	SNBYYDUQCSYQQN-UHFFFAOYSA-N	-2	1	300.327	0.663	10	0		DCAEML
C[C@@](O)(C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1)C(F)(F)F	ZINC000698594672	976895518	/nfs/dbraw/zinc/89/55/18/976895518.db2.gz	JMBZXIHYPZSQOK-MRVPVSSYSA-N	-2	1	317.241	0.569	10	0		DCAEML
CS(=O)(=O)c1n[n-]c(NC(=O)c2c([O-])cccc2F)n1	ZINC000436610837	416566423	/nfs/dbraw/zinc/56/64/23/416566423.db2.gz	VJXGOAODQYWZLW-UHFFFAOYSA-N	-2	1	300.271	0.305	10	0		DCAEML
CS(=O)(=O)c1nnc(NC(=O)c2c([O-])cccc2F)[n-]1	ZINC000436610837	416566428	/nfs/dbraw/zinc/56/64/28/416566428.db2.gz	VJXGOAODQYWZLW-UHFFFAOYSA-N	-2	1	300.271	0.305	10	0		DCAEML
Cc1ncc(S(=O)(=O)[N-]C[C@@H]2[C@H](C(=O)[O-])C2(F)F)s1	ZINC000715249953	670206874	/nfs/dbraw/zinc/20/68/74/670206874.db2.gz	PJYPSUCMLIYYPI-IYSWYEEDSA-N	-2	1	312.319	0.696	10	0		DCAEML
O=C([O-])CNC(=O)c1c2[n-]ncn2cc(-c2ccccc2)c1=O	ZINC000116305741	395843328	/nfs/dbraw/zinc/84/33/28/395843328.db2.gz	XIFMLUJTAXUZRU-UHFFFAOYSA-N	-2	1	312.285	0.916	10	0		DCAEML
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCSC(F)(F)F	ZINC000223799100	667902500	/nfs/dbraw/zinc/90/25/00/667902500.db2.gz	WEHAOKPDWKZTOD-UHFFFAOYSA-N	-2	1	319.286	0.639	10	0		DCAEML
C[C@@](O)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1)C(F)(F)F	ZINC000698618883	976896789	/nfs/dbraw/zinc/89/67/89/976896789.db2.gz	LBPOCGZTKQOZDZ-MRVPVSSYSA-N	-2	1	317.241	0.569	10	0		DCAEML
O=C([O-])/C=C\C[N-]S(=O)(=O)c1ccc(Br)o1	ZINC000381299406	685238878	/nfs/dbraw/zinc/23/88/78/685238878.db2.gz	CJNDJJSDFFREAH-UPHRSURJSA-N	-2	1	310.125	0.961	10	0		DCAEML
CC(C)(C)OC(=O)C[C@H]([N-]S(=O)(=O)C(F)F)C(=O)[O-]	ZINC000127052594	668716515	/nfs/dbraw/zinc/71/65/15/668716515.db2.gz	NMNJVWROYSUJMV-YFKPBYRVSA-N	-2	1	303.283	0.313	10	0		DCAEML
O=C([O-])CCNC(=O)[C@H](Cc1ccccc1)C[P@@](=O)([O-])O	ZINC000013734457	395689039	/nfs/dbraw/zinc/68/90/39/395689039.db2.gz	IZIVKIRABKNNOP-LLVKDONJSA-N	-2	1	315.262	0.614	10	0		DCAEML
COCC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(=O)[O-]	ZINC000052785870	395869665	/nfs/dbraw/zinc/86/96/65/395869665.db2.gz	VQLKTKSEONPGNI-SECBINFHSA-N	-2	1	309.290	0.733	10	0		DCAEML
C[C@](O)(C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1)C(F)(F)F	ZINC000698618885	976896938	/nfs/dbraw/zinc/89/69/38/976896938.db2.gz	LBPOCGZTKQOZDZ-QMMMGPOBSA-N	-2	1	317.241	0.569	10	0		DCAEML
CCC[C@@](C)([N-]S(=O)(=O)c1sc(=O)[nH]c1C)C(=O)[O-]	ZINC000036339963	182817329	/nfs/dbraw/zinc/81/73/29/182817329.db2.gz	BXXNBIYWQGOCRT-SNVBAGLBSA-N	-2	1	308.381	0.667	10	0		DCAEML
O=C([O-])C(F)(F)C[N-]S(=O)(=O)c1cccnc1Cl	ZINC000386241186	685248649	/nfs/dbraw/zinc/24/86/49/685248649.db2.gz	BWRUITKKEULCIF-UHFFFAOYSA-N	-2	1	300.670	0.733	10	0		DCAEML
O=C([O-])c1coc(S(=O)(=O)[N-]C[C@H](O)C(F)(F)F)c1	ZINC000694210816	976682167	/nfs/dbraw/zinc/68/21/67/976682167.db2.gz	WDTZLKKZWLHAFB-YFKPBYRVSA-N	-2	1	303.214	0.179	10	0		DCAEML
CC(C)(C)OC(=O)[N-]c1nc2c(ncn2CC(=O)[O-])c(=O)[nH]1	ZINC000238091501	395921244	/nfs/dbraw/zinc/92/12/44/395921244.db2.gz	CALJQZKJKDPZDN-UHFFFAOYSA-N	-2	1	309.282	0.551	10	0		DCAEML
Cc1cc(S(=O)(=O)[N-]Cc2noc(C)n2)sc1C(=O)[O-]	ZINC000231788086	395885721	/nfs/dbraw/zinc/88/57/21/395885721.db2.gz	SVHZMJFJKBZCLZ-UHFFFAOYSA-N	-2	1	317.348	0.925	10	0		DCAEML
CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc([O-])c(Cl)c2)n1	ZINC000436623368	416566395	/nfs/dbraw/zinc/56/63/95/416566395.db2.gz	IESPSKHENWZMAE-UHFFFAOYSA-N	-2	1	316.726	0.820	10	0		DCAEML
CS(=O)(=O)c1nnc(NC(=O)c2ccc([O-])c(Cl)c2)[n-]1	ZINC000436623368	416566396	/nfs/dbraw/zinc/56/63/96/416566396.db2.gz	IESPSKHENWZMAE-UHFFFAOYSA-N	-2	1	316.726	0.820	10	0		DCAEML
CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(F)cc2[O-])n1	ZINC000441809974	416681350	/nfs/dbraw/zinc/68/13/50/416681350.db2.gz	AIYJQOBZGZUSDH-UHFFFAOYSA-N	-2	1	300.271	0.305	10	0		DCAEML
CS(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2[O-])[n-]1	ZINC000441809974	416681354	/nfs/dbraw/zinc/68/13/54/416681354.db2.gz	AIYJQOBZGZUSDH-UHFFFAOYSA-N	-2	1	300.271	0.305	10	0		DCAEML
Cc1nc(-c2c[nH]nn2)[n-]c(=O)c1I	ZINC000127373289	395915100	/nfs/dbraw/zinc/91/51/00/395915100.db2.gz	KEAFRQVAYMCIRN-UHFFFAOYSA-N	-2	1	303.063	0.468	10	0		DCAEML
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000034349834	571752062	/nfs/dbraw/zinc/75/20/62/571752062.db2.gz	PEEAINPHPNDNGE-PWSUYJOCSA-N	-2	1	319.317	0.082	10	0	endogenous,in-man	DCAEML
Nc1nc2c(c(=O)[n-]1)N=C(CNc1ccc(C(=O)[O-])cc1)CN2	ZINC000003869369	181051136	/nfs/dbraw/zinc/05/11/36/181051136.db2.gz	WBFYVDCHGVNRBH-UHFFFAOYSA-N	-2	1	314.305	0.660	10	0	endogenous,in-man	DCAEML
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@H]1C[C@@H]2[C@H](C1)C2(F)F	ZINC000693391441	976615921	/nfs/dbraw/zinc/61/59/21/976615921.db2.gz	FNYWYPBCLDTIMK-UAFTUNJCSA-N	-2	1	307.278	0.430	10	0		DCAEML
C[C@](O)(C[N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-]	ZINC000263485191	396218070	/nfs/dbraw/zinc/21/80/70/396218070.db2.gz	MIMRRBTWMDUKIU-JTQLQIEISA-N	-2	1	311.718	0.593	10	0		DCAEML
O=C([O-])[C@@H]1NCCN(C(=O)c2ccc(Cl)cc2)[C@H]1C(=O)[O-]	ZINC000006092697	304154735	/nfs/dbraw/zinc/15/47/35/304154735.db2.gz	YWCVPDCUINPDGB-NXEZZACHSA-N	-2	1	312.709	0.292	10	0		DCAEML
O=C([O-])[C@H]1NCCN(C(=O)c2ccc(Cl)cc2)[C@@H]1C(=O)[O-]	ZINC000006092695	304209095	/nfs/dbraw/zinc/20/90/95/304209095.db2.gz	YWCVPDCUINPDGB-UWVGGRQHSA-N	-2	1	312.709	0.292	10	0		DCAEML
CCOC(=O)CCS(=O)(=O)[N-]c1cccc(C(=O)[O-])c1O	ZINC000124665428	158245529	/nfs/dbraw/zinc/24/55/29/158245529.db2.gz	YHIVGULLSIQLGT-UHFFFAOYSA-N	-2	1	317.319	0.785	10	0		DCAEML
Cc1[n-][nH]c(=O)c1S(=O)(=O)c1ccc([O-])c2ncccc12	ZINC000584653345	337381291	/nfs/dbraw/zinc/38/12/91/337381291.db2.gz	DAHZRUCXRDBNLN-LBPRGKRZSA-N	-2	1	305.315	0.588	10	0		DCAEML
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000034349836	571751792	/nfs/dbraw/zinc/75/17/92/571751792.db2.gz	PEEAINPHPNDNGE-ZYHUDNBSSA-N	-2	1	319.317	0.082	10	0	endogenous,in-man	DCAEML
Cc1nc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])sc2C)no1	ZINC000231788629	395885273	/nfs/dbraw/zinc/88/52/73/395885273.db2.gz	NZUNLXDSZSDKBS-UHFFFAOYSA-N	-2	1	317.348	0.925	10	0		DCAEML
O=C([O-])/C=C/C[N-]S(=O)(=O)c1ccc(Br)o1	ZINC000381299405	685238758	/nfs/dbraw/zinc/23/87/58/685238758.db2.gz	CJNDJJSDFFREAH-OWOJBTEDSA-N	-2	1	310.125	0.961	10	0		DCAEML
COCC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(=O)[O-]	ZINC000052785869	395869810	/nfs/dbraw/zinc/86/98/10/395869810.db2.gz	VQLKTKSEONPGNI-VIFPVBQESA-N	-2	1	309.290	0.733	10	0		DCAEML
C[C@@H]1C[C@@H](C(=O)[O-])CN(C(=O)/N=c2/ccnc3n(C)[n-]cc2-3)C1	ZINC000263148212	297213071	/nfs/dbraw/zinc/21/30/71/297213071.db2.gz	PBZLPIACLYNFBL-MUQLSNKQSA-N	-2	1	317.349	0.916	10	0		DCAEML
CS(=O)(=O)c1n[n-]c(NC(=O)c2ccc(Cl)cc2[O-])n1	ZINC000436624389	416565554	/nfs/dbraw/zinc/56/55/54/416565554.db2.gz	LGMSRKFPZLAJPJ-UHFFFAOYSA-N	-2	1	316.726	0.820	10	0		DCAEML
CS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2[O-])[n-]1	ZINC000436624389	416565559	/nfs/dbraw/zinc/56/55/59/416565559.db2.gz	LGMSRKFPZLAJPJ-UHFFFAOYSA-N	-2	1	316.726	0.820	10	0		DCAEML
O=C([O-])CCNC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)([O-])O	ZINC000013734454	395688940	/nfs/dbraw/zinc/68/89/40/395688940.db2.gz	IZIVKIRABKNNOP-NSHDSACASA-N	-2	1	315.262	0.614	10	0		DCAEML
C[C@](O)(C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1)C(F)(F)F	ZINC000698594673	976895308	/nfs/dbraw/zinc/89/53/08/976895308.db2.gz	JMBZXIHYPZSQOK-QMMMGPOBSA-N	-2	1	317.241	0.569	10	0		DCAEML
C[C@@](O)(C[N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-]	ZINC000263485193	396218416	/nfs/dbraw/zinc/21/84/16/396218416.db2.gz	MIMRRBTWMDUKIU-SNVBAGLBSA-N	-2	1	311.718	0.593	10	0		DCAEML
CS(=O)(=O)c1n[n-]c(NC(=O)c2cc(F)c([O-])c(F)c2)n1	ZINC000436531309	416564511	/nfs/dbraw/zinc/56/45/11/416564511.db2.gz	PIAZKWGJYSMDKP-UHFFFAOYSA-N	-2	1	318.261	0.444	10	0		DCAEML
CS(=O)(=O)c1nnc(NC(=O)c2cc(F)c([O-])c(F)c2)[n-]1	ZINC000436531309	416564514	/nfs/dbraw/zinc/56/45/14/416564514.db2.gz	PIAZKWGJYSMDKP-UHFFFAOYSA-N	-2	1	318.261	0.444	10	0		DCAEML
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)CCC(=O)[O-])o1	ZINC000262079285	396097431	/nfs/dbraw/zinc/09/74/31/396097431.db2.gz	AVLSRWMTGCHLJU-SSDOTTSWSA-N	-2	1	304.324	0.171	10	0		DCAEML
CCC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(=O)[O-]	ZINC000262703927	396174411	/nfs/dbraw/zinc/17/44/11/396174411.db2.gz	ZUNOFVWIDGYIKZ-MRVPVSSYSA-N	-2	1	319.339	0.118	10	0		DCAEML
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1F)C(=O)[O-]	ZINC000037405890	395726650	/nfs/dbraw/zinc/72/66/50/395726650.db2.gz	GRCKYTZHFIXOGM-ALFREKQPSA-N	-2	1	313.253	0.216	10	0		DCAEML
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000034349835	571751461	/nfs/dbraw/zinc/75/14/61/571751461.db2.gz	PEEAINPHPNDNGE-CMPLNLGQSA-N	-2	1	319.317	0.082	10	0	endogenous,in-man	DCAEML
CC(C)(C)OC(=O)CC[C@@H]([N-]S(=O)(=O)C(F)F)C(=O)[O-]	ZINC000232582889	664640307	/nfs/dbraw/zinc/64/03/07/664640307.db2.gz	DDNYFKVIMYWNCD-ZCFIWIBFSA-N	-2	1	317.310	0.704	10	0		DCAEML
CCC[C@H](NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)C(=O)[O-]	ZINC000262374445	396131704	/nfs/dbraw/zinc/13/17/04/396131704.db2.gz	MRUUOURZWPKNDA-ZETCQYMHSA-N	-3	1	320.305	0.728	10	0		DCAEML
O=C([O-])COCCNC(=O)c1cc(Br)ccc1[O-]	ZINC000236419900	661370959	/nfs/dbraw/zinc/37/09/59/661370959.db2.gz	TZNWDXKSKGROMI-UHFFFAOYSA-N	-2	1	318.123	0.986	10	0		DCAEML
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCCC(F)(F)F	ZINC000134120092	395930401	/nfs/dbraw/zinc/93/04/01/395930401.db2.gz	QBEIEEBLTBYSQZ-UHFFFAOYSA-N	-2	1	301.246	0.729	10	0		DCAEML
CC1(C[N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)COC1	ZINC000137566115	667753125	/nfs/dbraw/zinc/75/31/25/667753125.db2.gz	VKHJHCXPRNRYET-UHFFFAOYSA-N	-2	1	321.301	0.978	10	0		DCAEML
COC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F	ZINC000132036962	669701183	/nfs/dbraw/zinc/70/11/83/669701183.db2.gz	OLOIQZKTLQBABW-LURJTMIESA-N	-2	1	309.290	0.976	10	0		DCAEML