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-])c1c(F)c(Br)cc(Br)c1I	ZINC000036532807	558799983	/nfs/dbraw/zinc/79/99/83/558799983.db2.gz	POGCJUZEBDDFMR-UHFFFAOYSA-N	-1	0	423.801	3.654	10	0		HHAERM
O=C([O-])[C@H]1Cc2cc(Br)cc(Br)c2O[C@@H]1C(F)(F)F	ZINC000145905387	568455730	/nfs/dbraw/zinc/45/57/30/568455730.db2.gz	ROVBCCQHNPKKJE-RCOVLWMOSA-N	-1	0	403.976	3.778	10	0		HHAERM
CCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OC	ZINC000002700870	568801734	/nfs/dbraw/zinc/80/17/34/568801734.db2.gz	NFABKTUPJJQJHP-KWWJGWKXSA-N	-1	0	409.529	3.939	10	0		HHAERM
CCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)cc1C(=O)[O-]	ZINC000064589732	569069069	/nfs/dbraw/zinc/06/90/69/569069069.db2.gz	CYLPZRNYEQYIRU-UHFFFAOYSA-N	-1	0	411.502	3.849	10	0		HHAERM
Cc1ccccc1C(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)c(C(=O)[O-])c1	ZINC000064978630	569140633	/nfs/dbraw/zinc/14/06/33/569140633.db2.gz	MQBRNLIVGCRVTG-UHFFFAOYSA-N	-1	0	416.481	3.667	10	0		HHAERM
Cc1cc(OCc2nnc(SCC(=O)[O-])n2C)c(C(C)C)cc1Br	ZINC000026469298	525375308	/nfs/dbraw/zinc/37/53/08/525375308.db2.gz	DEXUJHTZDHGIBG-UHFFFAOYSA-N	-1	0	414.325	3.765	10	0		HHAERM
CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000064978973	558547892	/nfs/dbraw/zinc/54/78/92/558547892.db2.gz	BYNQFLQHXPVFQE-UHFFFAOYSA-N	-1	0	421.501	3.892	10	0		HHAERM
O=C([O-])C1=NO[C@@]2(C1)CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000725240716	559067392	/nfs/dbraw/zinc/06/73/92/559067392.db2.gz	YKWVKEARKRRPIJ-HSZRJFAPSA-N	-1	0	406.438	3.631	10	0		HHAERM
CC(C)(C)OC(=O)n1nc([C@H]2CCCN2C(=O)OCc2ccccc2)cc1C(=O)[O-]	ZINC000199667541	569359615	/nfs/dbraw/zinc/35/96/15/569359615.db2.gz	FCIMZIACPQSPRK-MRXNPFEDSA-N	-1	0	415.446	3.838	10	0		HHAERM
CC1(C)CC[C@](O)(C(=O)[O-])[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000685961351	571314211	/nfs/dbraw/zinc/31/42/11/571314211.db2.gz	QUHUFNRKIHAPBB-GBXCKJPGSA-N	-1	0	409.482	3.920	10	0		HHAERM
CC(C)(C)c1cc(Br)ccc1OCC(=O)NCCCCCC(=O)[O-]	ZINC000026469431	518991378	/nfs/dbraw/zinc/99/13/78/518991378.db2.gz	CWAZDHRLEINFDU-UHFFFAOYSA-N	-1	0	400.313	3.887	10	0		HHAERM
N[C@@](CC(=O)[O-])(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1	ZINC000087492920	559061893	/nfs/dbraw/zinc/06/18/93/559061893.db2.gz	GGLWEWLKVRJLOD-XMMPIXPASA-N	-1	0	405.425	3.810	10	0		HHAERM
O=C([O-])[C@@H]1CC[C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2[C@@H]1O	ZINC000725240874	559067871	/nfs/dbraw/zinc/06/78/71/559067871.db2.gz	JJDPXLIPNMBACX-APQCTARYSA-N	-1	0	421.493	3.872	10	0		HHAERM
O=C([O-])c1cnnn1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725241107	559068101	/nfs/dbraw/zinc/06/81/01/559068101.db2.gz	XPRZGIMJFPLIQM-UHFFFAOYSA-N	-1	0	418.453	3.562	10	0		HHAERM
C[C@@H]1C[C@@]2(CCO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379301	569039846	/nfs/dbraw/zinc/03/98/46/569039846.db2.gz	BEBZWAIULVBFNQ-YFMCZXFPSA-N	-1	0	423.465	3.616	10	0		HHAERM
O=C([O-])c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2)cc1	ZINC000006720181	569098207	/nfs/dbraw/zinc/09/82/07/569098207.db2.gz	JPHYZHQMSKQFKA-UHFFFAOYSA-N	-1	0	414.414	3.577	10	0		HHAERM
COc1cc(Br)c(/C(=C\c2ccccc2[N+](=O)[O-])C(=O)[O-])cc1OC	ZINC000006180611	557693027	/nfs/dbraw/zinc/69/30/27/557693027.db2.gz	OHJBNVKVADXYSX-KPKJPENVSA-N	-1	0	408.204	4.000	10	0		HHAERM
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1	ZINC000257173481	559166843	/nfs/dbraw/zinc/16/68/43/559166843.db2.gz	OPXWQYYPXCQXIM-NSHDSACASA-N	-1	0	416.311	3.721	10	0		HHAERM
CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)c(F)c2)[C@@H]([N-]C(=O)C(F)(F)F)C1	ZINC000238851025	568726710	/nfs/dbraw/zinc/72/67/10/568726710.db2.gz	DTLRCSBKNDBJGT-RISCZKNCSA-N	-1	0	408.367	3.736	10	0		HHAERM
Cc1ccc(NC(=O)[C@@H](c2ccccc2)n2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000006589484	569068085	/nfs/dbraw/zinc/06/80/85/569068085.db2.gz	LCAWPLOKQCMZLN-OAQYLSRUSA-N	-1	0	413.433	3.631	10	0		HHAERM
C[C@@H](NC(=O)c1c([O-])c2sccc2n(Cc2ccccc2)c1=O)c1ccncc1	ZINC000065215741	569197736	/nfs/dbraw/zinc/19/77/36/569197736.db2.gz	NSYORDUHWNGNOB-CQSZACIVSA-N	-1	0	405.479	3.703	10	0		HHAERM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1C(F)(F)F	ZINC000215756634	568461684	/nfs/dbraw/zinc/46/16/84/568461684.db2.gz	ZVKABNMPEGUGSJ-WADBZAEESA-N	-1	0	404.388	3.679	10	0		HHAERM
CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@@H]([N-]C(=O)C(F)(F)F)C1	ZINC000238851023	568726817	/nfs/dbraw/zinc/72/68/17/568726817.db2.gz	DTLRCSBKNDBJGT-FZMZJTMJSA-N	-1	0	408.367	3.736	10	0		HHAERM
NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1[O-]	ZINC000003990011	568931314	/nfs/dbraw/zinc/93/13/14/568931314.db2.gz	WTLRWOHEKQGKDS-UHFFFAOYSA-N	-1	0	410.666	3.644	10	0	in-vivo	HHAERM
O=S(=O)([N-]c1ncnc2scc(Br)c21)c1ccc(Cl)cc1	ZINC000498045655	569254694	/nfs/dbraw/zinc/25/46/94/569254694.db2.gz	XSCXNHULDBVAGU-UHFFFAOYSA-N	-1	0	404.698	3.908	10	0		HHAERM
CC(C)(C)OC(=O)NC[C@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)[O-])cc1	ZINC000642882035	569317399	/nfs/dbraw/zinc/31/73/99/569317399.db2.gz	WMOVHHIYCDMBIR-SFHVURJKSA-N	-1	0	414.458	3.877	10	0		HHAERM
O=C([O-])C[C@@H]1CCN(C(=O)c2cccs2)C[C@@H]1CC1=NCCc2cc(F)ccc21	ZINC000049590586	291259486	/nfs/dbraw/zinc/25/94/86/291259486.db2.gz	OBXFISCYWAHQCL-HOCLYGCPSA-N	-1	0	414.502	3.876	10	0		HHAERM
O=C([O-])[C@@H]1CC[C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2[C@@H]1O	ZINC000725240876	559067868	/nfs/dbraw/zinc/06/78/68/559067868.db2.gz	JJDPXLIPNMBACX-DLMYGZFYSA-N	-1	0	421.493	3.872	10	0		HHAERM
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1	ZINC000257173829	559166872	/nfs/dbraw/zinc/16/68/72/559166872.db2.gz	YPXCRSQVDYDEDW-LLVKDONJSA-N	-1	0	416.311	3.721	10	0		HHAERM
O=C([O-])c1cc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]n1	ZINC000675050915	569255953	/nfs/dbraw/zinc/25/59/53/569255953.db2.gz	AIHLIFUUBBLYFV-CQSZACIVSA-N	-1	0	403.438	3.846	10	0		HHAERM
CC(C)(C)OC(=O)NC1(C(=O)[O-])CCC2(CCN(C(=O)OC(C)(C)C)CC2)CC1	ZINC000584880229	558624342	/nfs/dbraw/zinc/62/43/42/558624342.db2.gz	HZRZGCGBPFDBJL-UHFFFAOYSA-N	-1	0	412.527	3.926	10	0		HHAERM
C[C@H](NC(=O)C[C@@H](C(=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000725267132	559176538	/nfs/dbraw/zinc/17/65/38/559176538.db2.gz	RJTIMQKDMVEOKM-MAUKXSAKSA-N	-1	0	404.507	3.602	10	0		HHAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000033820797	569052194	/nfs/dbraw/zinc/05/21/94/569052194.db2.gz	OEKUSRBIIZNLHZ-DXTOHYNYSA-N	-1	0	406.563	3.657	10	0	in-vitro	HHAERM
O=C([O-])[C@H](CCCC1OCCO1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000043204649	526300910	/nfs/dbraw/zinc/30/09/10/526300910.db2.gz	TXJYSZJEMZMZKY-FQEVSTJZSA-N	-1	0	411.454	3.522	10	0		HHAERM
Cn1c(COc2ccc(Br)cc2C(C)(C)C)nnc1SCC(=O)[O-]	ZINC000026469121	527064037	/nfs/dbraw/zinc/06/40/37/527064037.db2.gz	OGJWZHQBWMJQAL-UHFFFAOYSA-N	-1	0	414.325	3.631	10	0		HHAERM
O=C([O-])COc1cc(-c2ccncc2)nc(NCc2ccccc2C(F)(F)F)n1	ZINC000073708890	527616525	/nfs/dbraw/zinc/61/65/25/527616525.db2.gz	KEMBYDSEAMKHBK-UHFFFAOYSA-N	-1	0	404.348	3.633	10	0		HHAERM
O=C([O-])[C@@H]1CC[C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2[C@H]1O	ZINC000725240877	559067867	/nfs/dbraw/zinc/06/78/67/559067867.db2.gz	JJDPXLIPNMBACX-RLTFZFDCSA-N	-1	0	421.493	3.872	10	0		HHAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccccc2C)C[C@H]1C	ZINC000004732403	568933501	/nfs/dbraw/zinc/93/35/01/568933501.db2.gz	MWEZJKYHIGJAEN-GFCCVEGCSA-N	-1	0	423.332	3.856	10	0		HHAERM
CCCCC(=O)Nc1cnc(N2CCN(c3cc(C)ccc3C)CC2)c(C(=O)[O-])c1	ZINC000035511042	569043076	/nfs/dbraw/zinc/04/30/76/569043076.db2.gz	OLVJKTCCQDEFIM-UHFFFAOYSA-N	-1	0	410.518	3.852	10	0		HHAERM
O=C([O-])Cn1nnc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)ccc21	ZINC000675057604	569258419	/nfs/dbraw/zinc/25/84/19/569258419.db2.gz	FDWGCOKARGDSBR-UHFFFAOYSA-N	-1	0	414.421	3.877	10	0		HHAERM
O=C([O-])[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)COc2ccccc2C1	ZINC000328290945	571316791	/nfs/dbraw/zinc/31/67/91/571316791.db2.gz	BSFSHWYRLWFJQC-VWLOTQADSA-N	-1	0	415.445	3.984	10	0		HHAERM
CCOc1ccc(Cc2c([N-]S(=O)(=O)c3ccc(C)cc3)ncnc2OC)cc1	ZINC000003067696	557444736	/nfs/dbraw/zinc/44/47/36/557444736.db2.gz	KQNLTRNCTAYRGL-UHFFFAOYSA-N	-1	0	413.499	3.584	10	0		HHAERM
O=C([O-])C1C[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H](C1)C2=O	ZINC000725240411	559056143	/nfs/dbraw/zinc/05/61/43/559056143.db2.gz	CSNPYMSZGVMCKC-MQVJKMGUSA-N	-1	0	405.450	3.547	10	0		HHAERM
CC(C)Nc1n[n-]cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=O	ZINC000085347788	559056607	/nfs/dbraw/zinc/05/66/07/559056607.db2.gz	IYVRPMGQWZOBHM-UHFFFAOYSA-N	-1	0	403.530	3.914	10	0		HHAERM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000033820794	559248074	/nfs/dbraw/zinc/24/80/74/559248074.db2.gz	RHCPKKNRWFXMAT-SJPJTCPHSA-N	-1	0	406.563	3.657	10	0	in-vitro	HHAERM
CCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1	ZINC000046053324	568425382	/nfs/dbraw/zinc/42/53/82/568425382.db2.gz	GMGWNDCNSNGVGX-OAHLLOKOSA-N	-1	0	414.433	3.556	10	0		HHAERM
COc1ccccc1N1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1	ZINC000064589947	569069135	/nfs/dbraw/zinc/06/91/35/569069135.db2.gz	BXBUOUHERXNZPV-UHFFFAOYSA-N	-1	0	411.502	3.705	10	0		HHAERM
CC(C)(C)c1cc(Br)ccc1OCc1nc(SCC(=O)[O-])n[nH]1	ZINC000026473716	518990126	/nfs/dbraw/zinc/99/01/26/518990126.db2.gz	ACVMCGPFHQXHGJ-UHFFFAOYSA-N	-1	0	400.298	3.620	10	0		HHAERM
COc1ccc([C@@H](C)n2c(SCCC(=O)[O-])nc3ccccc3c2=O)cc1OC	ZINC000073660067	525169301	/nfs/dbraw/zinc/16/93/01/525169301.db2.gz	CTYQDQQFFKFRSM-CYBMUJFWSA-N	-1	0	414.483	3.590	10	0		HHAERM
COc1ccc(I)cc1-c1cc(C)ccc1S(=O)(=O)[O-]	ZINC000090411161	559068619	/nfs/dbraw/zinc/06/86/19/559068619.db2.gz	PKUFHAXBWLHMMZ-UHFFFAOYSA-N	-1	0	404.225	3.522	10	0		HHAERM
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000004096487	560194214	/nfs/dbraw/zinc/19/42/14/560194214.db2.gz	RHCPKKNRWFXMAT-SQWYQQCBSA-N	-1	0	406.563	3.657	10	0	in-vitro,metabolite	HHAERM
O=C([O-])[C@@H]1Cc2cc(Br)cc(Br)c2O[C@H]1C(F)(F)F	ZINC000145905176	568455734	/nfs/dbraw/zinc/45/57/34/568455734.db2.gz	ROVBCCQHNPKKJE-HZGVNTEJSA-N	-1	0	403.976	3.778	10	0		HHAERM
Cc1ccc(-c2noc(-c3c([O-])c4cnn(-c5ccc(F)cc5)c4[nH]c3=O)n2)cc1	ZINC000065256917	569208569	/nfs/dbraw/zinc/20/85/69/569208569.db2.gz	LQALDEVCPDHKPQ-UHFFFAOYSA-N	-1	0	403.373	3.584	10	0		HHAERM
COc1cc(CC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)[O-])cc1OC	ZINC000077285108	569283732	/nfs/dbraw/zinc/28/37/32/569283732.db2.gz	YNQSCUCAHBYLKW-UHFFFAOYSA-N	-1	0	421.490	3.551	10	0	in-vitro	HHAERM
CC1(C)OC[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@]21C(=O)[O-]	ZINC000725240483	559056159	/nfs/dbraw/zinc/05/61/59/559056159.db2.gz	JAWZBCMQPJLCFK-OYLFLEFRSA-N	-1	0	407.466	3.747	10	0		HHAERM
CC1(C)OC[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@]21C(=O)[O-]	ZINC000725240482	559056164	/nfs/dbraw/zinc/05/61/64/559056164.db2.gz	JAWZBCMQPJLCFK-OWJWWREXSA-N	-1	0	407.466	3.747	10	0		HHAERM
CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1	ZINC000046053325	568425398	/nfs/dbraw/zinc/42/53/98/568425398.db2.gz	GMGWNDCNSNGVGX-HNNXBMFYSA-N	-1	0	414.433	3.556	10	0		HHAERM
CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H]([N-]C(=O)C(F)(F)F)C1	ZINC000238851027	568726775	/nfs/dbraw/zinc/72/67/75/568726775.db2.gz	DTLRCSBKNDBJGT-SMDDNHRTSA-N	-1	0	408.367	3.736	10	0		HHAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C)cc2)C[C@@H]1C	ZINC000006116609	569027354	/nfs/dbraw/zinc/02/73/54/569027354.db2.gz	ARONEJWCSGMORC-LBPRGKRZSA-N	-1	0	423.332	3.856	10	0		HHAERM
CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)c(F)c2)[C@H]([N-]C(=O)C(F)(F)F)C1	ZINC000238851021	518815525	/nfs/dbraw/zinc/81/55/25/518815525.db2.gz	DTLRCSBKNDBJGT-BXUZGUMPSA-N	-1	0	408.367	3.736	10	0		HHAERM
CCOC(=O)c1ccc(Nc2nc(OCC(=O)[O-])cc(-c3cccc(OC)c3)n2)cc1	ZINC000073701567	521523455	/nfs/dbraw/zinc/52/34/55/521523455.db2.gz	NBTGNVFMFHGHKA-UHFFFAOYSA-N	-1	0	423.425	3.536	10	0		HHAERM
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000004390330	557550630	/nfs/dbraw/zinc/55/06/30/557550630.db2.gz	QRKPGAAPMDKMHE-RQJABVFESA-N	-1	0	405.376	3.567	10	0		HHAERM
C[C@@H]1C[C@]2(CCO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379298	569039837	/nfs/dbraw/zinc/03/98/37/569039837.db2.gz	BEBZWAIULVBFNQ-SJODRWRQSA-N	-1	0	423.465	3.616	10	0		HHAERM
C[C@H](NC(=O)c1c([O-])c2sccc2n(Cc2ccccc2)c1=O)c1ccncc1	ZINC000065215738	569197726	/nfs/dbraw/zinc/19/77/26/569197726.db2.gz	NSYORDUHWNGNOB-AWEZNQCLSA-N	-1	0	405.479	3.703	10	0		HHAERM
CC1(C)CC[C@](O)(C(=O)[O-])[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000685961353	571314166	/nfs/dbraw/zinc/31/41/66/571314166.db2.gz	QUHUFNRKIHAPBB-HYBUGGRVSA-N	-1	0	409.482	3.920	10	0		HHAERM
Cc1cccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccccc4)n3)C[C@@H]2C)c1	ZINC000073709922	524563528	/nfs/dbraw/zinc/56/35/28/524563528.db2.gz	YMZYDGCZBQAQDE-SFHVURJKSA-N	-1	0	418.497	3.631	10	0		HHAERM
O=C([O-])c1n[nH]c(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1	ZINC000400198045	558559907	/nfs/dbraw/zinc/55/99/07/558559907.db2.gz	CJGPHJPWLWDFQP-UHFFFAOYSA-N	-1	0	418.453	3.631	10	0		HHAERM
O=C(C[C@H]1SC(=O)[N-]C1=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1	ZINC000257173480	559166856	/nfs/dbraw/zinc/16/68/56/559166856.db2.gz	OPXWQYYPXCQXIM-LLVKDONJSA-N	-1	0	416.311	3.721	10	0		HHAERM
C[C@@H](NC(=O)C[C@@H](C(=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000725267131	559176547	/nfs/dbraw/zinc/17/65/47/559176547.db2.gz	RJTIMQKDMVEOKM-CRAIPNDOSA-N	-1	0	404.507	3.602	10	0		HHAERM
CC1(C)C[C@]2(CO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380555	569040031	/nfs/dbraw/zinc/04/00/31/569040031.db2.gz	MZPDVCMOBUOZDQ-HYBUGGRVSA-N	-1	0	423.465	3.616	10	0		HHAERM
CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(C(F)(F)F)c(C(=O)[O-])s1	ZINC000536954047	569064434	/nfs/dbraw/zinc/06/44/34/569064434.db2.gz	JWWOJHGZFRLJHW-SNVBAGLBSA-N	-1	0	423.457	3.942	10	0		HHAERM
CC1(C)CC[C@@](O)(C(=O)[O-])[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000685961359	571314181	/nfs/dbraw/zinc/31/41/81/571314181.db2.gz	QUHUFNRKIHAPBB-YKSBVNFPSA-N	-1	0	409.482	3.920	10	0		HHAERM
COc1ccc(Br)c2c1N(C(=O)OCc1ccccc1)[C@@H](C(=O)[O-])C2	ZINC000584882091	558624326	/nfs/dbraw/zinc/62/43/26/558624326.db2.gz	KXHODJONUUZLEY-CQSZACIVSA-N	-1	0	406.232	3.610	10	0		HHAERM
O=C([O-])c1n[nH]c([C@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	ZINC000725240712	559067372	/nfs/dbraw/zinc/06/73/72/559067372.db2.gz	XYUPEHACBHYBNQ-GOSISDBHSA-N	-1	0	404.426	3.589	10	0		HHAERM
C[C@@H](NC(=O)C[C@H](C(=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000725267133	559176510	/nfs/dbraw/zinc/17/65/10/559176510.db2.gz	RJTIMQKDMVEOKM-QAPCUYQASA-N	-1	0	404.507	3.602	10	0		HHAERM
CC1(C)C[C@@]2(CO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380560	569039991	/nfs/dbraw/zinc/03/99/91/569039991.db2.gz	MZPDVCMOBUOZDQ-RDPSFJRHSA-N	-1	0	423.465	3.616	10	0		HHAERM
CCCc1ccc(OCc2nnc(SCC(=O)[O-])n2CC)c(Br)c1	ZINC000026469853	521403716	/nfs/dbraw/zinc/40/37/16/521403716.db2.gz	IOUBOOHESPCKTO-UHFFFAOYSA-N	-1	0	414.325	3.769	10	0		HHAERM
Cc1cc(OCc2nc(SCC(=O)[O-])n[nH]2)c(C(C)C)cc1Br	ZINC000026473730	525375609	/nfs/dbraw/zinc/37/56/09/525375609.db2.gz	YJFSLIVUZUKPBC-UHFFFAOYSA-N	-1	0	400.298	3.755	10	0		HHAERM
O=C([O-])[C@@H]1CCn2c(NC(=O)OCC3c4ccccc4-c4ccccc43)cnc2C1	ZINC000725241858	559069328	/nfs/dbraw/zinc/06/93/28/559069328.db2.gz	STIDMTWXQBUZSN-CQSZACIVSA-N	-1	0	403.438	3.891	10	0		HHAERM
CCC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3OC)ccc21	ZINC000005005735	132298221	/nfs/dbraw/zinc/29/82/21/132298221.db2.gz	ZDCCKAYRJBTWAQ-UHFFFAOYSA-N	-1	0	408.907	3.839	10	0		HHAERM
Cc1nn(CC(=O)[O-])c(C)c1CNC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240374	559056032	/nfs/dbraw/zinc/05/60/32/559056032.db2.gz	ADOMRPWPPJTSDC-UHFFFAOYSA-N	-1	0	405.454	3.623	10	0		HHAERM
COc1cccc(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1O	ZINC000004193497	560893775	/nfs/dbraw/zinc/89/37/75/560893775.db2.gz	OOAASKBLWDENTD-UHFFFAOYSA-N	-1	0	412.449	3.668	10	0		HHAERM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C)cc3C)c21	ZINC000002928113	568726740	/nfs/dbraw/zinc/72/67/40/568726740.db2.gz	IRDATBHTSVQIBR-UHFFFAOYSA-N	-1	0	423.332	3.776	10	0		HHAERM
C[C@@H]1C[C@@]2(CCO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379295	569039847	/nfs/dbraw/zinc/03/98/47/569039847.db2.gz	BEBZWAIULVBFNQ-OECQAKIHSA-N	-1	0	423.465	3.616	10	0		HHAERM
CC1(C)OC[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@]21C(=O)[O-]	ZINC000725240480	559056123	/nfs/dbraw/zinc/05/61/23/559056123.db2.gz	JAWZBCMQPJLCFK-IZHWHUGBSA-N	-1	0	407.466	3.747	10	0		HHAERM
N[C@](CC(=O)[O-])(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1	ZINC000087492921	559062007	/nfs/dbraw/zinc/06/20/07/559062007.db2.gz	GGLWEWLKVRJLOD-DEOSSOPVSA-N	-1	0	405.425	3.810	10	0		HHAERM
O=C([O-])[C@H]1CCn2c(NC(=O)OCC3c4ccccc4-c4ccccc43)cnc2C1	ZINC000725241857	559069319	/nfs/dbraw/zinc/06/93/19/559069319.db2.gz	STIDMTWXQBUZSN-AWEZNQCLSA-N	-1	0	403.438	3.891	10	0		HHAERM
CCn1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)[O-]	ZINC000725260026	559164088	/nfs/dbraw/zinc/16/40/88/559164088.db2.gz	MHABYYHVXUHOBE-NRFANRHFSA-N	-1	0	403.438	3.793	10	0		HHAERM
CC1(C)C[C@@]2(CO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380561	569040022	/nfs/dbraw/zinc/04/00/22/569040022.db2.gz	MZPDVCMOBUOZDQ-YKSBVNFPSA-N	-1	0	423.465	3.616	10	0		HHAERM
O=C([O-])c1cc([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)[nH]n1	ZINC000675050914	569255878	/nfs/dbraw/zinc/25/58/78/569255878.db2.gz	AIHLIFUUBBLYFV-AWEZNQCLSA-N	-1	0	403.438	3.846	10	0		HHAERM
O=C([O-])CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/C(F)(F)COc1ccccc1	ZINC000256090847	571856939	/nfs/dbraw/zinc/85/69/39/571856939.db2.gz	KIQXRQVVYTYYAZ-CSTCBTJPSA-N	-1	0	410.457	3.816	10	0	endogenous,world	HHAERM
O=C([O-])c1c(F)c(I)cc(Br)c1Br	ZINC000036532803	558800022	/nfs/dbraw/zinc/80/00/22/558800022.db2.gz	NLKXWPPBJQEQDR-UHFFFAOYSA-N	-1	0	423.801	3.654	10	0		HHAERM
CCn1cc2c(n1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@H]2C(=O)[O-]	ZINC000725260029	559163927	/nfs/dbraw/zinc/16/39/27/559163927.db2.gz	MHABYYHVXUHOBE-OAQYLSRUSA-N	-1	0	403.438	3.793	10	0		HHAERM
C[C@H](NC(=O)C[C@H](C(=O)[O-])[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)c1ccccc1	ZINC000725266787	559176301	/nfs/dbraw/zinc/17/63/01/559176301.db2.gz	DPJYNQQXAKCHLR-DKKFBQAASA-N	-1	0	418.534	3.848	10	0		HHAERM
O=C([O-])c1nn(CCCC(=O)c2ccc(Br)cc2)c(=O)c2ccccc21	ZINC000002617269	568785944	/nfs/dbraw/zinc/78/59/44/568785944.db2.gz	KSQFUHVTOXRSKV-UHFFFAOYSA-N	-1	0	415.243	3.520	10	0		HHAERM
CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)[O-]	ZINC000064978977	569140754	/nfs/dbraw/zinc/14/07/54/569140754.db2.gz	ZJLUWVKCVWLLKU-UHFFFAOYSA-N	-1	0	421.501	3.892	10	0		HHAERM
O=C([O-])COc1cc(-c2cccnc2)nc(NCc2ccccc2C(F)(F)F)n1	ZINC000073708884	527616704	/nfs/dbraw/zinc/61/67/04/527616704.db2.gz	QXKLOQYPFHSHKC-UHFFFAOYSA-N	-1	0	404.348	3.633	10	0		HHAERM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1C(F)(F)F	ZINC000004481823	557558551	/nfs/dbraw/zinc/55/85/51/557558551.db2.gz	ZVKABNMPEGUGSJ-LTRUFJFESA-N	-1	0	404.388	3.679	10	0		HHAERM
O=C([O-])c1noc([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	ZINC000400727784	558755367	/nfs/dbraw/zinc/75/53/67/558755367.db2.gz	PWYAMDFQLWDKDU-SFHVURJKSA-N	-1	0	405.410	3.854	10	0		HHAERM
N=C1C2=C3Sc4ccccc4N3CCCC2=NN1c1cccc(S(=O)(=O)[O-])c1	ZINC000005572431	560623879	/nfs/dbraw/zinc/62/38/79/560623879.db2.gz	JQDOHPBYHUNZKC-UHFFFAOYSA-N	-1	0	412.496	3.704	10	0		HHAERM
CCOC(=O)C1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000046053386	568425407	/nfs/dbraw/zinc/42/54/07/568425407.db2.gz	LCYZGBITNORRDZ-UHFFFAOYSA-N	-1	0	414.433	3.556	10	0		HHAERM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c21	ZINC000008659807	569211672	/nfs/dbraw/zinc/21/16/72/569211672.db2.gz	LKDZVDYQLMZLDX-UHFFFAOYSA-N	-1	0	423.332	3.776	10	0		HHAERM
COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCC[C@@H](C)C3)cc2[n-]c1=S	ZINC000004658004	558872122	/nfs/dbraw/zinc/87/21/22/558872122.db2.gz	IMFMDMJFILLFGL-OAHLLOKOSA-N	-1	0	423.538	3.614	10	0		HHAERM
O=C([O-])c1c[nH]nc1[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240434	559056242	/nfs/dbraw/zinc/05/62/42/559056242.db2.gz	FWMFYNMUMBQTPA-CQSZACIVSA-N	-1	0	403.438	3.846	10	0		HHAERM
O=C([O-])[C@H]1C[C@H](OC(F)F)CN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240462	559056334	/nfs/dbraw/zinc/05/63/34/559056334.db2.gz	HSMLVCUIBHNDEV-KPZWWZAWSA-N	-1	0	403.381	3.702	10	0		HHAERM
O=C([O-])c1n[nH]c([C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	ZINC000725240713	559067389	/nfs/dbraw/zinc/06/73/89/559067389.db2.gz	XYUPEHACBHYBNQ-SFHVURJKSA-N	-1	0	404.426	3.589	10	0		HHAERM
C[C@H](NC(=O)C[C@H](C(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)c1ccccc1	ZINC000725266786	559176338	/nfs/dbraw/zinc/17/63/38/559176338.db2.gz	DPJYNQQXAKCHLR-CAMMJAKZSA-N	-1	0	418.534	3.848	10	0		HHAERM
O=C([O-])[C@@H]1Cc2cc(Br)cc(Br)c2O[C@@H]1C(F)(F)F	ZINC000145905602	568455654	/nfs/dbraw/zinc/45/56/54/568455654.db2.gz	ROVBCCQHNPKKJE-MUWHJKNJSA-N	-1	0	403.976	3.778	10	0		HHAERM
C[C@@H](NC(=O)COc1ccccc1)c1onc(-c2ccc(Cl)cc2)c1C(=O)[O-]	ZINC000096296944	291256565	/nfs/dbraw/zinc/25/65/65/291256565.db2.gz	MQBXXONBMSOZOH-GFCCVEGCSA-N	-1	0	400.818	3.949	10	0		HHAERM
O=C([O-])C1=NO[C@]2(C1)CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2	ZINC000725240717	559067413	/nfs/dbraw/zinc/06/74/13/559067413.db2.gz	YKWVKEARKRRPIJ-QHCPKHFHSA-N	-1	0	406.438	3.631	10	0		HHAERM
O=C(C[C@@H]1SC(=O)[N-]C1=O)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1	ZINC000257173830	559166834	/nfs/dbraw/zinc/16/68/34/559166834.db2.gz	YPXCRSQVDYDEDW-NSHDSACASA-N	-1	0	416.311	3.721	10	0		HHAERM
O=C([O-])c1cnn2c1[C@@H](CNC(=O)OCC1c3ccccc3-c3ccccc31)CCC2	ZINC000725241141	559068244	/nfs/dbraw/zinc/06/82/44/559068244.db2.gz	ZFFQWLQPYIPAEG-OAHLLOKOSA-N	-1	0	417.465	3.997	10	0		HHAERM
C[C@H](NC(=O)C[C@H](C(=O)[O-])[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C)c1ccccc1	ZINC000725266789	559176316	/nfs/dbraw/zinc/17/63/16/559176316.db2.gz	DPJYNQQXAKCHLR-NEPXVJNWSA-N	-1	0	418.534	3.848	10	0		HHAERM
CN(C(=O)c1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000003256886	568868529	/nfs/dbraw/zinc/86/85/29/568868529.db2.gz	KDLBZLOXYYTVJR-UHFFFAOYSA-N	-1	0	422.412	3.818	10	0		HHAERM
C[C@@H]1C[C@]2(CCO1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669379291	569039808	/nfs/dbraw/zinc/03/98/08/569039808.db2.gz	BEBZWAIULVBFNQ-FVFQAYNVSA-N	-1	0	423.465	3.616	10	0		HHAERM
Cc1ccc(NC(=O)[C@H](c2ccccc2)n2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000006589485	569068091	/nfs/dbraw/zinc/06/80/91/569068091.db2.gz	LCAWPLOKQCMZLN-NRFANRHFSA-N	-1	0	413.433	3.631	10	0		HHAERM
Cc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978628	569140684	/nfs/dbraw/zinc/14/06/84/569140684.db2.gz	ADDAKONHYCPXGP-UHFFFAOYSA-N	-1	0	416.481	3.667	10	0		HHAERM
COc1ccc([C@H](C)n2c(SCCC(=O)[O-])nc3ccccc3c2=O)cc1OC	ZINC000073660064	525342748	/nfs/dbraw/zinc/34/27/48/525342748.db2.gz	CTYQDQQFFKFRSM-ZDUSSCGKSA-N	-1	0	414.483	3.590	10	0		HHAERM
CCn1c2ccccc2c(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1C(=O)[O-]	ZINC000006720671	557525047	/nfs/dbraw/zinc/52/50/47/557525047.db2.gz	FXBVIQUIPBVRMZ-UHFFFAOYSA-N	-1	0	412.442	3.566	10	0		HHAERM
CC(C)(C)OC(=O)n1nc([C@@H]2CCCN2C(=O)OCc2ccccc2)cc1C(=O)[O-]	ZINC000012506831	558423653	/nfs/dbraw/zinc/42/36/53/558423653.db2.gz	FCIMZIACPQSPRK-INIZCTEOSA-N	-1	0	415.446	3.838	10	0		HHAERM
O=C([O-])c1nn(CC(=O)Nc2cccc(Oc3ccccc3)c2)c(=O)c2ccccc21	ZINC000002632978	568791307	/nfs/dbraw/zinc/79/13/07/568791307.db2.gz	XHNPDGROYUEHJN-UHFFFAOYSA-N	-1	0	415.405	3.526	10	0		HHAERM
O=C(c1cc(=O)[nH][n-]1)N1CCOc2c(O)cc(-c3csc4ccccc43)cc2C1	ZINC000067723736	571102553	/nfs/dbraw/zinc/10/25/53/571102553.db2.gz	ALUKCDVMPLCQNV-UHFFFAOYSA-N	-1	0	407.451	3.737	10	0		HHAERM
CCCc1ccc(OCC(=O)Nc2nc(CC(=O)[O-])cs2)c(Br)c1	ZINC000040538373	521404278	/nfs/dbraw/zinc/40/42/78/521404278.db2.gz	WFOYRSCKHZYHMU-UHFFFAOYSA-N	-1	0	413.293	3.503	10	0		HHAERM
CCOc1ccccc1CNc1nc(OCC(=O)[O-])cc(-c2cccc(OC)c2)n1	ZINC000073705861	521506443	/nfs/dbraw/zinc/50/64/43/521506443.db2.gz	CBVQSXGUMNMTHG-UHFFFAOYSA-N	-1	0	409.442	3.626	10	0		HHAERM
COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(SC)cc3)n2)cc1	ZINC000073706246	523112916	/nfs/dbraw/zinc/11/29/16/523112916.db2.gz	GXBJRQWKEPQNBP-UHFFFAOYSA-N	-1	0	411.483	3.950	10	0		HHAERM
O=C([O-])COc1cc(-c2cccnc2)nc(NCc2ccc(C(F)(F)F)cc2)n1	ZINC000073708965	527616075	/nfs/dbraw/zinc/61/60/75/527616075.db2.gz	GIJULQWKZFKJMD-UHFFFAOYSA-N	-1	0	404.348	3.633	10	0		HHAERM
CC1(C)OC[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@]21C(=O)[O-]	ZINC000725240481	559056121	/nfs/dbraw/zinc/05/61/21/559056121.db2.gz	JAWZBCMQPJLCFK-MYYSRTQBSA-N	-1	0	407.466	3.747	10	0		HHAERM
O=C([O-])Cn1ncc2c1[C@@H](NC(=O)OCC1c3ccccc3-c3ccccc31)CCC2	ZINC000725240860	559067628	/nfs/dbraw/zinc/06/76/28/559067628.db2.gz	ITFUQKYSIQCLMO-NRFANRHFSA-N	-1	0	417.465	3.884	10	0		HHAERM
O=C([O-])[C@@H]1CC[C@@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2[C@H]1O	ZINC000725240875	559067844	/nfs/dbraw/zinc/06/78/44/559067844.db2.gz	JJDPXLIPNMBACX-AVGRBDOOSA-N	-1	0	421.493	3.872	10	0		HHAERM
O=C([O-])c1nn(CC(=O)N(C2CCCCC2)C2CCCCC2)c(=O)c2ccccc21	ZINC000003278626	568871253	/nfs/dbraw/zinc/87/12/53/568871253.db2.gz	NVWLKMXXCIUHAF-UHFFFAOYSA-N	-1	0	411.502	3.589	10	0		HHAERM
CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(C(F)(F)F)c(C(=O)[O-])s1	ZINC000536954027	569064419	/nfs/dbraw/zinc/06/44/19/569064419.db2.gz	JWWOJHGZFRLJHW-JTQLQIEISA-N	-1	0	423.457	3.942	10	0		HHAERM
CCOc1ccc(CCNc2nc(OCC(=O)[O-])cc(C(C)(C)C)n2)cc1OCC	ZINC000073707568	520956878	/nfs/dbraw/zinc/95/68/78/520956878.db2.gz	WDPGLKZMSQXWKU-UHFFFAOYSA-N	-1	0	417.506	3.690	10	0		HHAERM
Cc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4ccccc4)n3)C[C@@H]2C)cc1	ZINC000073709837	524966346	/nfs/dbraw/zinc/96/63/46/524966346.db2.gz	RJWFMQYFFQRVKV-SFHVURJKSA-N	-1	0	418.497	3.631	10	0		HHAERM
Cc1c(C)c(C)c(S(=O)(=O)[N-]c2ncn(Cc3cccc(F)c3)n2)c(C)c1C	ZINC000014251482	558650099	/nfs/dbraw/zinc/65/00/99/558650099.db2.gz	HPYNDUHZNQUXTK-UHFFFAOYSA-N	-1	0	402.495	3.808	10	0		HHAERM
O=C([O-])C1(n2cccn2)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	ZINC000725240953	559067718	/nfs/dbraw/zinc/06/77/18/559067718.db2.gz	NWQNREQRXHSVBO-UHFFFAOYSA-N	-1	0	417.465	3.708	10	0		HHAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccccc2C)C[C@@H]1C	ZINC000004732407	568933589	/nfs/dbraw/zinc/93/35/89/568933589.db2.gz	MWEZJKYHIGJAEN-LBPRGKRZSA-N	-1	0	423.332	3.856	10	0		HHAERM
CC1(C)C[C@]2(CO1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000669380553	569040001	/nfs/dbraw/zinc/04/00/01/569040001.db2.gz	MZPDVCMOBUOZDQ-GBXCKJPGSA-N	-1	0	423.465	3.616	10	0		HHAERM
CCOc1ccccc1C=C1C(=O)[N-]C(=O)N1C=C1C(=O)Oc2ccccc2C1=O	ZINC000048553136	569358767	/nfs/dbraw/zinc/35/87/67/569358767.db2.gz	XZAFZCCQOKBTGJ-QKMJZAKKSA-N	-1	0	404.378	3.504	10	0		HHAERM
O=C([O-])COc1cc(-c2ccccc2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1	ZINC000073710515	527615413	/nfs/dbraw/zinc/61/54/13/527615413.db2.gz	OVYJLMRQIKUAEY-UHFFFAOYSA-N	-1	0	424.888	3.587	10	0		HHAERM
Cc1ccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[n-]2)cc1	ZINC000034768774	557463291	/nfs/dbraw/zinc/46/32/91/557463291.db2.gz	TTWOPTHVYOXUGU-UHFFFAOYSA-N	-1	0	416.525	3.967	10	0		HHAERM
O=C([O-])c1c[nH]nc1[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240433	559056216	/nfs/dbraw/zinc/05/62/16/559056216.db2.gz	FWMFYNMUMBQTPA-AWEZNQCLSA-N	-1	0	403.438	3.846	10	0		HHAERM
CCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OC	ZINC000002700867	568801784	/nfs/dbraw/zinc/80/17/84/568801784.db2.gz	NFABKTUPJJQJHP-XDUBLRSXSA-N	-1	0	409.529	3.939	10	0		HHAERM
CC(C)(C)OC(=O)N1c2c(cc(Br)cc2Br)C[C@@H]1C(=O)[O-]	ZINC000667363241	569027294	/nfs/dbraw/zinc/02/72/94/569027294.db2.gz	VHONALGHVAVNIU-SNVBAGLBSA-N	-1	0	421.085	3.962	10	0		HHAERM
O=C([O-])[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)COc2ccccc2C1	ZINC000328290944	571316863	/nfs/dbraw/zinc/31/68/63/571316863.db2.gz	BSFSHWYRLWFJQC-RUZDIDTESA-N	-1	0	415.445	3.984	10	0		HHAERM
O=C([O-])C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CC1=NCCc2cc(F)ccc21	ZINC000049590588	291259480	/nfs/dbraw/zinc/25/94/80/291259480.db2.gz	PDDYAPXNEOHTQR-WMZOPIPTSA-N	-1	0	400.494	3.691	10	0		HHAERM
COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCC[C@H](C)C3)cc2[n-]c1=S	ZINC000004658005	558872099	/nfs/dbraw/zinc/87/20/99/558872099.db2.gz	IMFMDMJFILLFGL-HNNXBMFYSA-N	-1	0	423.538	3.614	10	0		HHAERM
Cc1noc(C)c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000209091456	560855376	/nfs/dbraw/zinc/85/53/76/560855376.db2.gz	DQESWGCEXNZDAY-OAQYLSRUSA-N	-1	0	406.438	3.826	10	0		HHAERM
CC(C)(C)OC(=O)N1c2c(cc(Br)cc2Br)C[C@H]1C(=O)[O-]	ZINC000667363230	569027342	/nfs/dbraw/zinc/02/73/42/569027342.db2.gz	VHONALGHVAVNIU-JTQLQIEISA-N	-1	0	421.085	3.962	10	0		HHAERM
Cc1cccc(C(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)c(C(=O)[O-])c2)c1	ZINC000064978631	569140677	/nfs/dbraw/zinc/14/06/77/569140677.db2.gz	YTKOBTQHAZSGDN-UHFFFAOYSA-N	-1	0	416.481	3.667	10	0		HHAERM
CC1(C)CC[C@@](O)(C(=O)[O-])[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000685961357	571314188	/nfs/dbraw/zinc/31/41/88/571314188.db2.gz	QUHUFNRKIHAPBB-RDPSFJRHSA-N	-1	0	409.482	3.920	10	0		HHAERM
CCOC(=O)c1ccc(Nc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)cc1	ZINC000073701573	521522347	/nfs/dbraw/zinc/52/23/47/521522347.db2.gz	WBJONBPXTMYUHJ-UHFFFAOYSA-N	-1	0	407.426	3.836	10	0		HHAERM
Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)sc2n1	ZINC000005587473	557663581	/nfs/dbraw/zinc/66/35/81/557663581.db2.gz	OJMCHYCBAIQHTL-UHFFFAOYSA-N	-1	0	411.361	3.862	10	0		HHAERM
O=C([O-])c1c(Br)cc(Br)c(I)c1F	ZINC000036532805	558799968	/nfs/dbraw/zinc/79/99/68/558799968.db2.gz	FDTYJBUCCPXGEW-UHFFFAOYSA-N	-1	0	423.801	3.654	10	0		HHAERM
O=C([O-])c1cnn2c1[C@H](CNC(=O)OCC1c3ccccc3-c3ccccc31)CCC2	ZINC000725241140	559068204	/nfs/dbraw/zinc/06/82/04/559068204.db2.gz	ZFFQWLQPYIPAEG-HNNXBMFYSA-N	-1	0	417.465	3.997	10	0		HHAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1Cc1cccs1	ZINC000003350921	568856690	/nfs/dbraw/zinc/85/66/90/568856690.db2.gz	FMRPRJFEMGWCNP-UHFFFAOYSA-N	-1	0	421.478	3.506	10	0		HHAERM
CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21	ZINC000022061901	569052096	/nfs/dbraw/zinc/05/20/96/569052096.db2.gz	QLJODMDSTUBWDW-YPQFMRJXSA-N	-1	0	422.562	3.716	10	0	in-vitro	HHAERM
CC(C)(C)OC(=O)NC[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)[O-])cc1	ZINC000642882034	569317396	/nfs/dbraw/zinc/31/73/96/569317396.db2.gz	WMOVHHIYCDMBIR-GOSISDBHSA-N	-1	0	414.458	3.877	10	0		HHAERM
CNC(=O)C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2=CCCC[C@]21C(=O)[O-]	ZINC000521836461	569391070	/nfs/dbraw/zinc/39/10/70/569391070.db2.gz	DDRFEPKAGUAAEF-CJFMBICVSA-N	-1	0	418.493	3.587	10	0		HHAERM
C[C@H](NC(=O)C[C@H](C(=O)[O-])[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C)c1ccccc1	ZINC000725266788	559176322	/nfs/dbraw/zinc/17/63/22/559176322.db2.gz	DPJYNQQXAKCHLR-JFRXWTBNSA-N	-1	0	418.534	3.848	10	0		HHAERM
O=C([O-])c1ccc(NCCNC(=O)OCC2c3ccccc3-c3ccccc32)nc1	ZINC000725273466	559179263	/nfs/dbraw/zinc/17/92/63/559179263.db2.gz	FITUMSQGIXUPMI-UHFFFAOYSA-N	-1	0	403.438	3.730	10	0		HHAERM
O=C([O-])[C@H]1Cc2cc(Br)cc(Br)c2O[C@H]1C(F)(F)F	ZINC000145904982	568455684	/nfs/dbraw/zinc/45/56/84/568455684.db2.gz	ROVBCCQHNPKKJE-IMTBSYHQSA-N	-1	0	403.976	3.778	10	0		HHAERM
O=C(c1csc(S(=O)(=O)[N-]c2ccc(Cl)cc2F)c1)N1CCCCC1	ZINC000045961655	526907297	/nfs/dbraw/zinc/90/72/97/526907297.db2.gz	QGBNILGCUMYMBG-UHFFFAOYSA-N	-1	0	402.900	3.968	10	0		HHAERM
Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	ZINC000004390331	557550613	/nfs/dbraw/zinc/55/06/13/557550613.db2.gz	QRKPGAAPMDKMHE-RFGFWPKPSA-N	-1	0	405.376	3.567	10	0		HHAERM
Cc1noc(C)c1CCN(C)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000064978935	558547809	/nfs/dbraw/zinc/54/78/09/558547809.db2.gz	QUDHSVUZCMWSQL-UHFFFAOYSA-N	-1	0	408.458	3.624	10	0		HHAERM
COc1ccc(Br)c2c1N(C(=O)OCc1ccccc1)[C@H](C(=O)[O-])C2	ZINC000584882082	558623744	/nfs/dbraw/zinc/62/37/44/558623744.db2.gz	KXHODJONUUZLEY-AWEZNQCLSA-N	-1	0	406.232	3.610	10	0		HHAERM
O=C([O-])c1noc([C@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)n1	ZINC000400727780	558755424	/nfs/dbraw/zinc/75/54/24/558755424.db2.gz	PWYAMDFQLWDKDU-GOSISDBHSA-N	-1	0	405.410	3.854	10	0		HHAERM
CCCNc1n[n-]cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=O	ZINC000085347790	559056638	/nfs/dbraw/zinc/05/66/38/559056638.db2.gz	DEYCWTZSEDUSAP-UHFFFAOYSA-N	-1	0	403.530	3.916	10	0		HHAERM
O=C([O-])Cn1ncc2c1[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)CCC2	ZINC000725240861	559067693	/nfs/dbraw/zinc/06/76/93/559067693.db2.gz	ITFUQKYSIQCLMO-OAQYLSRUSA-N	-1	0	417.465	3.884	10	0		HHAERM
O=C([O-])c1ccc(N2CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C2)nc1	ZINC000725240969	559067931	/nfs/dbraw/zinc/06/79/31/559067931.db2.gz	OMSDOIVCJKABEI-UHFFFAOYSA-N	-1	0	415.449	3.507	10	0		HHAERM
C[C@H](NC(=O)C[C@H](C(=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1	ZINC000725267134	559176498	/nfs/dbraw/zinc/17/64/98/559176498.db2.gz	RJTIMQKDMVEOKM-YJBOKZPZSA-N	-1	0	404.507	3.602	10	0		HHAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C)cc2)C[C@H]1C	ZINC000006116607	569027318	/nfs/dbraw/zinc/02/73/18/569027318.db2.gz	ARONEJWCSGMORC-GFCCVEGCSA-N	-1	0	423.332	3.856	10	0		HHAERM
Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)[N-]c3cc(F)ccc3C)c(=O)n21	ZINC000033256318	571309318	/nfs/dbraw/zinc/30/93/18/571309318.db2.gz	JLKIHCRMGLNBQR-UHFFFAOYSA-N	-1	0	417.487	3.774	10	0		HHAERM
COc1cc(-c2noc(-c3c([O-])c4ccccc4n(C)c3=O)n2)ccc1OC(C)C	ZINC000101725648	571317892	/nfs/dbraw/zinc/31/78/92/571317892.db2.gz	VEYVHRPKGNSQSL-UHFFFAOYSA-N	-1	0	407.426	3.757	10	0		HHAERM