smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1c(Br)cc(C=Nn2cn[n-]c2=S)c([O-])c1Br	ZINC000005459265	204133601	/nfs/dbraw/zinc/13/36/01/204133601.db2.gz	LQYMLHDJUGHEAH-XNJYKOPJSA-N	-3	3	394.048	2.759	50	30		GFEAHL
O=c1[n-][nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(N2)c2ccccc2C1=O	ZINC000018196154	570808564	/nfs/dbraw/zinc/80/85/64/570808564.db2.gz	ITXAVFRSYYOQLQ-CYBMUJFWSA-N	-2	3	376.328	2.894	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccc(F)c1	ZINC000004576391	204053971	/nfs/dbraw/zinc/05/39/71/204053971.db2.gz	MZLCNFNXQCSNKF-SFHVURJKSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccc(F)c1	ZINC000004576391	204053976	/nfs/dbraw/zinc/05/39/76/204053976.db2.gz	MZLCNFNXQCSNKF-SFHVURJKSA-N	-2	3	385.347	2.778	50	30		GFEAHL
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000018085002	525393159	/nfs/dbraw/zinc/39/31/59/525393159.db2.gz	PDMQOJQHAOIIAI-SFHVURJKSA-N	-2	3	397.383	2.891	50	30		GFEAHL
CCOc1ccc(C=CC(=O)c2c(=O)[n-]c(=O)n(-c3ccccc3)c2[O-])cc1	ZINC000009087193	204298828	/nfs/dbraw/zinc/29/88/28/204298828.db2.gz	KRBSQFBPWSLJBD-JLHYYAGUSA-N	-2	3	378.384	2.526	50	30		GFEAHL
COc1cc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(OC)c1[O-]	ZINC000096792837	533481924	/nfs/dbraw/zinc/48/19/24/533481924.db2.gz	RKRJIHBILWBQIW-XQRVVYSFSA-N	-2	3	388.372	2.778	50	30		GFEAHL
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc(OC)c1[O-]	ZINC000013350524	521940886	/nfs/dbraw/zinc/94/08/86/521940886.db2.gz	RKRJIHBILWBQIW-GQCTYLIASA-N	-2	3	388.372	2.778	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018156278	207094133	/nfs/dbraw/zinc/09/41/33/207094133.db2.gz	ZUDZKDRBPGINOQ-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018156278	207094136	/nfs/dbraw/zinc/09/41/36/207094136.db2.gz	ZUDZKDRBPGINOQ-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
COc1cccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1	ZINC000004576388	524112812	/nfs/dbraw/zinc/11/28/12/524112812.db2.gz	BKQOPOZQZBZWGQ-LJQANCHMSA-N	-2	3	397.383	2.648	50	30		GFEAHL
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000018128995	525392684	/nfs/dbraw/zinc/39/26/84/525392684.db2.gz	XOQUMJXCABZEBS-SFHVURJKSA-N	-2	3	397.383	2.891	50	30		GFEAHL
COc1cc(C=Nn2c(C(F)(F)F)n[n-]c2=S)cc(Br)c1[O-]	ZINC000005543950	551098204	/nfs/dbraw/zinc/09/82/04/551098204.db2.gz	QGCJOGZZTICXPQ-AYSLTRBKSA-N	-2	3	397.176	2.945	50	30		GFEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccccc1OCC(=O)[O-]	ZINC000102045786	570839400	/nfs/dbraw/zinc/83/94/00/570839400.db2.gz	HDUBITTWHJNGIQ-OAHLLOKOSA-N	-2	3	383.404	2.779	50	30		GFEAHL
CCN=C([S-])NN=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000055416893	521509241	/nfs/dbraw/zinc/50/92/41/521509241.db2.gz	VZEJIWBPZQGRAT-CPSFFCFKSA-N	-3	3	397.092	2.852	50	30		GFEAHL
CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000055416893	521509247	/nfs/dbraw/zinc/50/92/47/521509247.db2.gz	VZEJIWBPZQGRAT-CPSFFCFKSA-N	-2	3	397.092	2.852	50	30		GFEAHL
N#CCCSc1ccccc1[N-]C(=O)c1ccc(S(=O)(=O)[N-]C2CC2)o1	ZINC000095953605	526464002	/nfs/dbraw/zinc/46/40/02/526464002.db2.gz	ZXVGWZSZFDHACA-UHFFFAOYSA-N	-2	3	391.474	2.978	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842114	212189050	/nfs/dbraw/zinc/18/90/50/212189050.db2.gz	INEBCABROWTEGI-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842114	212189053	/nfs/dbraw/zinc/18/90/53/212189053.db2.gz	INEBCABROWTEGI-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000018099103	525226088	/nfs/dbraw/zinc/22/60/88/525226088.db2.gz	XOQUMJXCABZEBS-GOSISDBHSA-N	-2	3	397.383	2.891	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813386	570407702	/nfs/dbraw/zinc/40/77/02/570407702.db2.gz	DJVPHIPYXHBCIB-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813386	570407703	/nfs/dbraw/zinc/40/77/03/570407703.db2.gz	DJVPHIPYXHBCIB-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888805	204087108	/nfs/dbraw/zinc/08/71/08/204087108.db2.gz	HZFYWUSYLNQQGO-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888805	204087110	/nfs/dbraw/zinc/08/71/10/204087110.db2.gz	HZFYWUSYLNQQGO-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2ccccc2[O-])cc1	ZINC000252461990	570960409	/nfs/dbraw/zinc/96/04/09/570960409.db2.gz	OYWWNYFWJLOUAI-UHFFFAOYSA-N	-2	3	375.450	2.931	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813387	204078567	/nfs/dbraw/zinc/07/85/67/204078567.db2.gz	DJVPHIPYXHBCIB-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004813387	204078568	/nfs/dbraw/zinc/07/85/68/204078568.db2.gz	DJVPHIPYXHBCIB-INIZCTEOSA-N	-2	3	382.328	2.782	50	30		GFEAHL
Cc1nc(=O)[n-]c(SCc2nc(=O)c3c(-c4ccco4)csc3[n-]2)c1C#N	ZINC000009951678	204328053	/nfs/dbraw/zinc/32/80/53/204328053.db2.gz	CUXQIAISQSEHDC-UHFFFAOYSA-N	-2	3	397.441	2.800	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000017858393	519369145	/nfs/dbraw/zinc/36/91/45/519369145.db2.gz	ZUDZKDRBPGINOQ-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2cccc(C(=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000017858393	519369154	/nfs/dbraw/zinc/36/91/54/519369154.db2.gz	ZUDZKDRBPGINOQ-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
N#Cc1ccnc(N2CCN(Cc3c([O-])c(Cl)cc(Cl)c3[O-])CC2)c1	ZINC000025046026	551120186	/nfs/dbraw/zinc/12/01/86/551120186.db2.gz	ARXTZNHUQSHKBZ-UHFFFAOYSA-N	-2	3	379.247	2.993	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1cccc(F)c1	ZINC000004576390	204055011	/nfs/dbraw/zinc/05/50/11/204055011.db2.gz	MZLCNFNXQCSNKF-GOSISDBHSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1cccc(F)c1	ZINC000004576390	204055016	/nfs/dbraw/zinc/05/50/16/204055016.db2.gz	MZLCNFNXQCSNKF-GOSISDBHSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000102045204	570839566	/nfs/dbraw/zinc/83/95/66/570839566.db2.gz	CHULUIIGWCGOBN-HNNXBMFYSA-N	-2	3	383.404	2.779	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccc(F)cc1	ZINC000004576395	204055139	/nfs/dbraw/zinc/05/51/39/204055139.db2.gz	AVZYMYRNAYIHOH-SFHVURJKSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccc(F)cc1	ZINC000004576395	204055144	/nfs/dbraw/zinc/05/51/44/204055144.db2.gz	AVZYMYRNAYIHOH-SFHVURJKSA-N	-2	3	385.347	2.778	50	30		GFEAHL
COc1ccc(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c(C(=O)[O-])c1OC	ZINC000004728963	204069596	/nfs/dbraw/zinc/06/95/96/204069596.db2.gz	IOANHMBLSMAYNZ-AWQFTUOYSA-N	-2	3	392.375	2.668	50	30		GFEAHL
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000005062168	204108984	/nfs/dbraw/zinc/10/89/84/204108984.db2.gz	DSKSTVDHQNBVKI-GOSISDBHSA-N	-2	3	397.383	2.891	50	30		GFEAHL
O=c1[n-][nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1[O-])C1=C(N2)c2ccccc2C1=O	ZINC000018196152	207095204	/nfs/dbraw/zinc/09/52/04/207095204.db2.gz	ITXAVFRSYYOQLQ-ZDUSSCGKSA-N	-2	3	376.328	2.894	50	30		GFEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000102045210	570839582	/nfs/dbraw/zinc/83/95/82/570839582.db2.gz	CHULUIIGWCGOBN-OAHLLOKOSA-N	-2	3	383.404	2.779	50	30		GFEAHL
COc1nccnc1[N-]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	ZINC000100214014	525077097	/nfs/dbraw/zinc/07/70/97/525077097.db2.gz	FMYWYLNYWWXNAQ-CIAFOILYSA-N	-2	3	384.417	2.742	50	30		GFEAHL
CC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)C(C)C)c(F)c1	ZINC000095444261	521899674	/nfs/dbraw/zinc/89/96/74/521899674.db2.gz	YDOWFAUWEGJGPO-SNVBAGLBSA-N	-2	3	380.463	2.667	50	30		GFEAHL
Cc1cc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])n[nH]1	ZINC000005456181	551097489	/nfs/dbraw/zinc/09/74/89/551097489.db2.gz	JYJCNIPRLALXIY-GIDUJCDVSA-N	-2	3	379.243	2.990	50	30		GFEAHL
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020112819	206297469	/nfs/dbraw/zinc/29/74/69/206297469.db2.gz	LJBCVRCSCRWFNO-SFHVURJKSA-N	-2	3	397.383	2.891	50	30		GFEAHL
COc1cnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)nc1	ZINC000100684653	524908795	/nfs/dbraw/zinc/90/87/95/524908795.db2.gz	STALPJYIUNSTLK-VXLYETTFSA-N	-2	3	384.417	2.742	50	30		GFEAHL
CCn1nccc1/C=N\c1ccccc1/N=C(\C)c1c([O-])[n-]c(=O)sc1=O	ZINC000036621344	570765297	/nfs/dbraw/zinc/76/52/97/570765297.db2.gz	LVCFNFACCNXXLV-AAPAKSDASA-N	-2	3	383.433	2.610	50	30		GFEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccccc1OCC(=O)[O-]	ZINC000102045780	570839516	/nfs/dbraw/zinc/83/95/16/570839516.db2.gz	HDUBITTWHJNGIQ-HNNXBMFYSA-N	-2	3	383.404	2.779	50	30		GFEAHL
O=C([O-])Cc1sc([N-]N=Cc2ccc(-c3ccc(Cl)cc3)o2)nc1O	ZINC000006998985	527631540	/nfs/dbraw/zinc/63/15/40/527631540.db2.gz	LQKKHYXHUOXDQE-VFJJTOLMSA-N	-2	3	377.809	2.996	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	ZINC000004576394	570904870	/nfs/dbraw/zinc/90/48/70/570904870.db2.gz	AVZYMYRNAYIHOH-GOSISDBHSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@@H]1c1ccc(F)cc1	ZINC000004576394	570904873	/nfs/dbraw/zinc/90/48/73/570904873.db2.gz	AVZYMYRNAYIHOH-GOSISDBHSA-N	-2	3	385.347	2.778	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842115	209272099	/nfs/dbraw/zinc/27/20/99/209272099.db2.gz	INEBCABROWTEGI-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000842115	209272101	/nfs/dbraw/zinc/27/21/01/209272101.db2.gz	INEBCABROWTEGI-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1N=Cc1ccc(O)c([O-])c1	ZINC000013689374	570668605	/nfs/dbraw/zinc/66/86/05/570668605.db2.gz	LQJBORJQRNUTGJ-LSFURLLWSA-N	-2	3	392.440	2.767	50	30		GFEAHL
CC[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)C(C)C)c(F)c1	ZINC000095444262	523818864	/nfs/dbraw/zinc/81/88/64/523818864.db2.gz	YDOWFAUWEGJGPO-JTQLQIEISA-N	-2	3	380.463	2.667	50	30		GFEAHL
CCN=C([S-])NN=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000252477828	553149798	/nfs/dbraw/zinc/14/97/98/553149798.db2.gz	VZEJIWBPZQGRAT-UHFFFAOYSA-N	-3	3	397.092	2.852	50	30		GFEAHL
CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000252477828	553149803	/nfs/dbraw/zinc/14/98/03/553149803.db2.gz	VZEJIWBPZQGRAT-UHFFFAOYSA-N	-2	3	397.092	2.852	50	30		GFEAHL
COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)ncn1	ZINC000101166860	211396021	/nfs/dbraw/zinc/39/60/21/211396021.db2.gz	FATXGEVDNURZIE-YBFXNURJSA-N	-2	3	384.417	2.742	50	30		GFEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888803	570415645	/nfs/dbraw/zinc/41/56/45/570415645.db2.gz	HZFYWUSYLNQQGO-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000004888803	570415647	/nfs/dbraw/zinc/41/56/47/570415647.db2.gz	HZFYWUSYLNQQGO-MRXNPFEDSA-N	-2	3	382.328	2.782	50	30		GFEAHL
COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC	ZINC000005062169	570427637	/nfs/dbraw/zinc/42/76/37/570427637.db2.gz	DSKSTVDHQNBVKI-SFHVURJKSA-N	-2	3	397.383	2.891	50	30		GFEAHL
COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000020112823	212152119	/nfs/dbraw/zinc/15/21/19/212152119.db2.gz	LJBCVRCSCRWFNO-GOSISDBHSA-N	-2	3	397.383	2.891	50	30		GFEAHL
CCCc1cc(=O)[n-]c(NN=Cc2cc(Br)c([O-])c(OC)c2)n1	ZINC000003946824	521344548	/nfs/dbraw/zinc/34/45/48/521344548.db2.gz	WZKRIOPVTHOROM-CAOOACKPSA-N	-2	3	381.230	2.645	50	30		GFEAHL
COc1cccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1	ZINC000004576389	524174044	/nfs/dbraw/zinc/17/40/44/524174044.db2.gz	BKQOPOZQZBZWGQ-IBGZPJMESA-N	-2	3	397.383	2.648	50	30		GFEAHL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)nn1	ZINC000004732544	570399269	/nfs/dbraw/zinc/39/92/69/570399269.db2.gz	AMDBSEGWFWMIHT-XDHOZWIPSA-N	-2	3	384.417	2.742	50	30		GFEAHL