smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409068202	570117289	/nfs/dbraw/zinc/11/72/89/570117289.db2.gz	HSLUFNVNQJYNDM-MHWRWJLKSA-N	-2	0	484.892	3.515	40	30		JHEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl	ZINC000408741102	570032140	/nfs/dbraw/zinc/03/21/40/570032140.db2.gz	KDOLPAPJOGZGAN-RTYWOJFRSA-N	-2	0	480.727	3.567	40	30		JHEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000012537995	556011171	/nfs/dbraw/zinc/01/11/71/556011171.db2.gz	HRFDURGVGRIOMO-WSDLNYQXSA-N	-2	0	458.427	3.679	40	30		JHEBRL
CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000409020813	570102886	/nfs/dbraw/zinc/10/28/86/570102886.db2.gz	UESGQTRBQIHUDN-LEBWSYRMSA-N	-2	0	470.503	3.869	40	30		JHEBRL
CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])cc1	ZINC000409066910	570116782	/nfs/dbraw/zinc/11/67/82/570116782.db2.gz	DDVWDDZANCHTER-UHFFFAOYSA-N	-2	0	481.545	3.920	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409068886	570117481	/nfs/dbraw/zinc/11/74/81/570117481.db2.gz	UIVXSQRMYLIUJM-VCHYOVAHSA-N	-2	0	498.919	3.905	40	30		JHEBRL
CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)ccc1OCC(=O)[O-]	ZINC000409331296	570204330	/nfs/dbraw/zinc/20/43/30/570204330.db2.gz	ABOVQWGWUKUABJ-IUXPMGMMSA-N	-2	0	476.894	3.792	40	30		JHEBRL
O=[N+]([O-])c1ccc([O-])c(C=NNc2nnc(NN=Cc3cc([N+](=O)[O-])ccc3[O-])c3ccccc32)c1	ZINC000017418296	556260814	/nfs/dbraw/zinc/26/08/14/556260814.db2.gz	HUPSBNQMFPIADK-ASIDMNOUSA-N	-2	0	488.420	3.749	40	30		JHEBRL
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408994071	570095030	/nfs/dbraw/zinc/09/50/30/570095030.db2.gz	YIDFSBQDYGIOGP-MFOYZWKCSA-N	-2	0	484.892	3.515	40	30		JHEBRL
COc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1	ZINC000012538116	556011449	/nfs/dbraw/zinc/01/14/49/556011449.db2.gz	VUQKFCUWMFZFDS-LPYMAVHISA-N	-2	0	470.463	3.548	40	30		JHEBRL
O=C([O-])c1ccc(CN=Nc2nnc(N=NCc3ccc(C(=O)[O-])cc3)c3ccccc32)cc1	ZINC000031670012	556401598	/nfs/dbraw/zinc/40/15/98/556401598.db2.gz	AWZXAGRDDUBGQH-KGRJIBJCSA-N	-2	0	454.446	3.918	40	30		JHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059135590	195390361	/nfs/dbraw/zinc/39/03/61/195390361.db2.gz	DXWUTZVTDRIGKP-LICLKQGHSA-N	-2	0	454.410	3.533	40	30		JHEBRL
Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408857305	570056783	/nfs/dbraw/zinc/05/67/83/570056783.db2.gz	NZXXJTDAMIZZGZ-WGARJPEWSA-N	-2	0	491.525	3.956	40	30		JHEBRL
O=[N+]([O-])c1ccc([O-])cc1C=NNc1nnc(NN=Cc2cc([O-])ccc2[N+](=O)[O-])c2ccccc21	ZINC000017418663	556260727	/nfs/dbraw/zinc/26/07/27/556260727.db2.gz	NTRJOZTVAXZEPC-ASIDMNOUSA-N	-2	0	488.420	3.749	40	30		JHEBRL
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)[O-])c(Cl)c2)C2=C1CCCC2=O	ZINC000409075460	570119826	/nfs/dbraw/zinc/11/98/26/570119826.db2.gz	VSECVIPIXOWECT-UHFFFAOYSA-N	-2	0	473.909	3.692	40	30		JHEBRL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)[N-]CC(=O)[O-]	ZINC000118918754	569863452	/nfs/dbraw/zinc/86/34/52/569863452.db2.gz	WJZAIXAIFJQAJF-PHELPCDKSA-N	-2	0	479.664	3.511	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000408771213	570038850	/nfs/dbraw/zinc/03/88/50/570038850.db2.gz	DQMGZQHWXPNYFP-WOJGMQOQSA-N	-2	0	484.892	3.597	40	30		JHEBRL
CN(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000012558449	556047958	/nfs/dbraw/zinc/04/79/58/556047958.db2.gz	HVDTVMZZHLAFBK-OEAKJJBVSA-N	-2	0	483.506	3.606	40	30		JHEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)cc(I)c1OCC(=O)[O-]	ZINC000140237046	569867382	/nfs/dbraw/zinc/86/73/82/569867382.db2.gz	JXFSNHZXWRDVJP-DNTJNYDQSA-N	-2	0	469.231	3.520	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409072029	570118646	/nfs/dbraw/zinc/11/86/46/570118646.db2.gz	AGMHEUTYGSCVKI-VCHYOVAHSA-N	-2	0	484.892	3.597	40	30		JHEBRL
O=C([O-])c1cc(/N=C\c2cc(Br)cc(I)c2[O-])ccc1O	ZINC000409099475	570127841	/nfs/dbraw/zinc/12/78/41/570127841.db2.gz	SWKYGHMTQLPASB-FMQZQXMHSA-N	-2	0	462.037	3.914	40	30		JHEBRL
C/C(=N\c1ccc2c(c1)cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1cc2ccccc2oc1=O	ZINC000004701600	194393731	/nfs/dbraw/zinc/39/37/31/194393731.db2.gz	NQYHPKMNMYYWAW-WSDLNYQXSA-N	-2	0	473.484	3.580	40	30		JHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000059135615	195390411	/nfs/dbraw/zinc/39/04/11/195390411.db2.gz	AUHMCKOZBKDLQH-WOJGMQOQSA-N	-2	0	468.437	3.923	40	30		JHEBRL
CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000408791694	570044068	/nfs/dbraw/zinc/04/40/68/570044068.db2.gz	AZYDABKMOIQYQA-OZQNAZOOSA-N	-2	0	491.319	3.845	40	30		JHEBRL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl	ZINC000408741099	570032165	/nfs/dbraw/zinc/03/21/65/570032165.db2.gz	KDOLPAPJOGZGAN-OOMAIKSQSA-N	-2	0	480.727	3.567	40	30		JHEBRL
C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408944194	570083308	/nfs/dbraw/zinc/08/33/08/570083308.db2.gz	UAIHXEPSDGIWBU-MHWRWJLKSA-N	-2	0	470.865	3.668	40	30		JHEBRL
CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408931643	570080241	/nfs/dbraw/zinc/08/02/41/570080241.db2.gz	OKQGFCPBIVGTKW-DZHOKGPDSA-N	-2	0	457.464	3.940	40	30		JHEBRL
O=C([O-])COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl	ZINC000409066502	570116652	/nfs/dbraw/zinc/11/66/52/570116652.db2.gz	AXIJQBOSMSOARS-UHFFFAOYSA-N	-2	0	494.327	3.955	40	30		JHEBRL
Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059250367	195396548	/nfs/dbraw/zinc/39/65/48/195396548.db2.gz	YFVKRUFEASMQDP-LSHDLFTRSA-N	-2	0	467.394	3.753	40	30		JHEBRL
COC(=O)N=C([N-]C(=O)OC)Nc1ccc(NC(=O)c2cc(Cl)ccc2[O-])c(Cl)c1	ZINC000003211005	522746791	/nfs/dbraw/zinc/74/67/91/522746791.db2.gz	TZZVECMSDUHQMA-UHFFFAOYSA-N	-2	0	455.254	3.842	40	30		JHEBRL
O=C([O-])c1ccccc1CN=Nc1nnc(N=NCc2ccccc2C(=O)[O-])c2ccccc21	ZINC000017418317	556260842	/nfs/dbraw/zinc/26/08/42/556260842.db2.gz	VNYKNNRCIZLXTK-BKHCZYBLSA-N	-2	0	454.446	3.918	40	30		JHEBRL
CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)[O-])c1	ZINC000409074323	570119486	/nfs/dbraw/zinc/11/94/86/570119486.db2.gz	ZBNARTSNCZKGQA-UHFFFAOYSA-N	-2	0	481.545	3.920	40	30		JHEBRL
O=S(=O)([O-])c1ccc(Cl)c(N=NCN=Nc2cc(S(=O)(=O)[O-])ccc2Cl)c1	ZINC000017138823	527261155	/nfs/dbraw/zinc/26/11/55/527261155.db2.gz	UDVJGXHVKAWQAX-HFOZLDNJSA-N	-2	0	453.285	3.626	40	30		JHEBRL
CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000409020814	570102888	/nfs/dbraw/zinc/10/28/88/570102888.db2.gz	UESGQTRBQIHUDN-MOQBIBIASA-N	-2	0	470.503	3.869	40	30		JHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000059136389	195391582	/nfs/dbraw/zinc/39/15/82/195391582.db2.gz	MRTKLGVNAFPBLX-XNTDXEJSSA-N	-2	0	470.478	3.698	40	30		JHEBRL
COc1cc(/C=C2\CCC/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000015930047	521966565	/nfs/dbraw/zinc/96/65/65/521966565.db2.gz	DFGHDLNUYOKKQK-XOBNHNQQSA-N	-2	0	482.485	3.851	40	30		JHEBRL
O=C([O-])c1ccc(CN=Nc2nnc(N=NCc3ccc(C(=O)[O-])cc3)c3ccccc32)cc1	ZINC000031670011	556401622	/nfs/dbraw/zinc/40/16/22/556401622.db2.gz	AWZXAGRDDUBGQH-WFBNZKAHSA-N	-2	0	454.446	3.918	40	30		JHEBRL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000002072323	554022672	/nfs/dbraw/zinc/02/26/72/554022672.db2.gz	WZLKHECXPWHKGU-BAMQPGQCSA-N	-2	0	476.894	3.744	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408787394	570043406	/nfs/dbraw/zinc/04/34/06/570043406.db2.gz	ZICGCMOQSKOXJH-LICLKQGHSA-N	-2	0	499.317	3.616	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409066112	570116395	/nfs/dbraw/zinc/11/63/95/570116395.db2.gz	JZJVLWPWLPWSLA-GZTJUZNOSA-N	-2	0	498.919	3.905	40	30		JHEBRL
O=C([O-])c1ccc(CN=Nc2nnc(N=NCc3ccc(C(=O)[O-])cc3)c3ccccc32)cc1	ZINC000017418589	556260648	/nfs/dbraw/zinc/26/06/48/556260648.db2.gz	AWZXAGRDDUBGQH-BKHCZYBLSA-N	-2	0	454.446	3.918	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409072488	570118823	/nfs/dbraw/zinc/11/88/23/570118823.db2.gz	VQCDOZZRQHELMG-RQZCQDPDSA-N	-2	0	484.892	3.515	40	30		JHEBRL
C/C(=N\c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1)c1cc2ccccc2oc1=O	ZINC000004701599	194393868	/nfs/dbraw/zinc/39/38/68/194393868.db2.gz	LSKXFRJKYRSFHU-WSDLNYQXSA-N	-2	0	473.484	3.580	40	30		JHEBRL
COc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc(I)c1OCC(=O)[O-]	ZINC000408904375	570070261	/nfs/dbraw/zinc/07/02/61/570070261.db2.gz	IMERDXKEDWCXJI-IFRROFPPSA-N	-2	0	489.649	3.865	40	30		JHEBRL
O=S(=O)([O-])c1ccc(Cl)c(N=NCN=Nc2cc(S(=O)(=O)[O-])ccc2Cl)c1	ZINC000017138821	556224383	/nfs/dbraw/zinc/22/43/83/556224383.db2.gz	UDVJGXHVKAWQAX-TYSKPVBCSA-N	-2	0	453.285	3.626	40	30		JHEBRL
O=[N+]([O-])c1ccc([O-])cc1C=NNc1nnc(NN=Cc2cc([O-])ccc2[N+](=O)[O-])c2ccccc21	ZINC000017418659	556260638	/nfs/dbraw/zinc/26/06/38/556260638.db2.gz	NTRJOZTVAXZEPC-QEUMEHMPSA-N	-2	0	488.420	3.749	40	30		JHEBRL
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3C)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000409013734	570100391	/nfs/dbraw/zinc/10/03/91/570100391.db2.gz	NVPGHQVXMBROPR-UMJSILAZSA-N	-2	0	470.503	3.788	40	30		JHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000016161649	519126778	/nfs/dbraw/zinc/12/67/78/519126778.db2.gz	OPFGBABHBNXJGP-UNOMPAQXSA-N	-2	0	464.474	3.956	40	30		JHEBRL
Cc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000012539487	556012753	/nfs/dbraw/zinc/01/27/53/556012753.db2.gz	AMFFMBOPVWTLCG-LPYMAVHISA-N	-2	0	454.464	3.848	40	30		JHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000016195379	519126198	/nfs/dbraw/zinc/12/61/98/519126198.db2.gz	MRTKLGVNAFPBLX-GDNBJRDFSA-N	-2	0	470.478	3.698	40	30		JHEBRL
O=S(=O)([O-])c1ccc(Cl)c(N=NCN=Nc2cc(S(=O)(=O)[O-])ccc2Cl)c1	ZINC000104227679	569843558	/nfs/dbraw/zinc/84/35/58/569843558.db2.gz	UDVJGXHVKAWQAX-IMSHJVLSSA-N	-2	0	453.285	3.626	40	30		JHEBRL
CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000012537992	556011307	/nfs/dbraw/zinc/01/13/07/556011307.db2.gz	PVYHZQVGZSMFMZ-OEAKJJBVSA-N	-2	0	484.490	3.939	40	30		JHEBRL
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409013733	570100358	/nfs/dbraw/zinc/10/03/58/570100358.db2.gz	NVPGHQVXMBROPR-KJPHFPIUSA-N	-2	0	470.503	3.788	40	30		JHEBRL
O=C([O-])c1ccccc1CN=Nc1nnc(N=NCc2ccccc2C(=O)[O-])c2ccccc21	ZINC000017418315	556260738	/nfs/dbraw/zinc/26/07/38/556260738.db2.gz	VNYKNNRCIZLXTK-KGRJIBJCSA-N	-2	0	454.446	3.918	40	30		JHEBRL
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100937139	569776671	/nfs/dbraw/zinc/77/66/71/569776671.db2.gz	NNOADNZKNHOFGU-OZQNAZOOSA-N	-2	0	491.319	3.845	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000409070591	570118159	/nfs/dbraw/zinc/11/81/59/570118159.db2.gz	ZYSSUVUBBQDLPG-LFIBNONCSA-N	-2	0	484.892	3.597	40	30		JHEBRL
Cc1ccc(S(=O)(=O)C(=N[N-]c2ccc(C(=O)[O-])cc2)S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000003055345	525485367	/nfs/dbraw/zinc/48/53/67/525485367.db2.gz	XLXRCHXDOCNDBY-UHFFFAOYSA-N	-2	0	472.544	3.632	40	30		JHEBRL
O=S(=O)([O-])c1ccc(Cl)c(N=NCN=Nc2cc(S(=O)(=O)[O-])ccc2Cl)c1	ZINC000005496114	554491658	/nfs/dbraw/zinc/49/16/58/554491658.db2.gz	UDVJGXHVKAWQAX-XJNJHOSPSA-N	-2	0	453.285	3.626	40	30		JHEBRL
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000012537662	556010830	/nfs/dbraw/zinc/01/08/30/556010830.db2.gz	NZRMCQKTADODAM-LPYMAVHISA-N	-2	0	470.463	3.548	40	30		JHEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)[O-]	ZINC000408753716	570034991	/nfs/dbraw/zinc/03/49/91/570034991.db2.gz	HJXMNOBEAVFQID-GZTJUZNOSA-N	-2	0	499.317	3.616	40	30		JHEBRL
COc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc(I)c1OCC(=O)[O-]	ZINC000408907942	570071453	/nfs/dbraw/zinc/07/14/53/570071453.db2.gz	QLESPISNVPXLKX-IFRROFPPSA-N	-2	0	489.649	3.865	40	30		JHEBRL