smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(F)cc1 ZINC000004844444 204082238 /nfs/dbraw/zinc/08/22/38/204082238.db2.gz IASZFBVEIXGSES-HNNXBMFYSA-N -1 1 391.196 3.472 50 30 GGEAMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864574 204154063 /nfs/dbraw/zinc/15/40/63/204154063.db2.gz QUEYCVMJRFJWKH-AWEZNQCLSA-N -1 1 383.473 3.398 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931264 204156754 /nfs/dbraw/zinc/15/67/54/204156754.db2.gz OVWOFPLJIOKSQL-OAHLLOKOSA-N -1 1 382.489 3.478 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931274 204156774 /nfs/dbraw/zinc/15/67/74/204156774.db2.gz IXJBBGCBIDQHBK-AWEZNQCLSA-N -1 1 382.489 3.478 50 30 GGEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2ccncc2)c1 ZINC000005408852 204130735 /nfs/dbraw/zinc/13/07/35/204130735.db2.gz ADMRJTPSSMQVTO-MRXNPFEDSA-N -1 1 393.424 3.330 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000005483894 204134268 /nfs/dbraw/zinc/13/42/68/204134268.db2.gz AYPJFGAVSNAGCI-QGZVFWFLSA-N -1 1 375.359 3.399 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000005483604 204134955 /nfs/dbraw/zinc/13/49/55/204134955.db2.gz AYPJFGAVSNAGCI-KRWDZBQOSA-N -1 1 375.359 3.399 50 30 GGEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005489600 204136040 /nfs/dbraw/zinc/13/60/40/204136040.db2.gz CXWWLUXKAYVNGC-SELCWUDQSA-N -1 1 384.863 3.323 50 30 GGEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000008997034 204296351 /nfs/dbraw/zinc/29/63/51/204296351.db2.gz JNPCZVZZNQCNQO-QGZVFWFLSA-N -1 1 391.383 3.251 50 30 GGEAMM CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000008997035 204297612 /nfs/dbraw/zinc/29/76/12/204297612.db2.gz JNPCZVZZNQCNQO-KRWDZBQOSA-N -1 1 391.383 3.251 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)[N-]C1=S ZINC000013514605 518829570 /nfs/dbraw/zinc/82/95/70/518829570.db2.gz CWJHVRDJNPUSHI-PDGQHHTCSA-N -1 1 379.485 3.215 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1C)C(C(=O)OC)=C(C)N2 ZINC000009569596 519080978 /nfs/dbraw/zinc/08/09/78/519080978.db2.gz NNTXLOPNOGHMEX-OAHLLOKOSA-N -1 1 383.473 3.361 50 30 GGEAMM CC(C)NC([O-])=NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1 ZINC000000987815 519664647 /nfs/dbraw/zinc/66/46/47/519664647.db2.gz ROSLIHIEXCQRSU-UHFFFAOYSA-N -1 1 385.898 3.487 50 30 GGEAMM CC(C)NC(=O)[N-]S(=O)(=O)c1cnccc1Sc1cccc(Cl)c1 ZINC000000987815 519664649 /nfs/dbraw/zinc/66/46/49/519664649.db2.gz ROSLIHIEXCQRSU-UHFFFAOYSA-N -1 1 385.898 3.487 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccco2)s1 ZINC000102744890 519889153 /nfs/dbraw/zinc/88/91/53/519889153.db2.gz BBJCDPWZJVKROL-REQDGWNSSA-N -1 1 385.401 3.474 50 30 GGEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744963 521755370 /nfs/dbraw/zinc/75/53/70/521755370.db2.gz IQSMNTKWVGQRTP-NHFXJNLRSA-N -1 1 389.455 3.151 50 30 GGEAMM COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2CN(C)C)C1=O ZINC000020611329 522816737 /nfs/dbraw/zinc/81/67/37/522816737.db2.gz BJMPAFPOMORMFH-OCKHKDLRSA-N -1 1 385.416 3.096 50 30 biogenic GGEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000017112285 523573406 /nfs/dbraw/zinc/57/34/06/523573406.db2.gz HVSOPCYPHRJMLA-INIZCTEOSA-N -1 1 393.424 3.330 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000017112285 523573411 /nfs/dbraw/zinc/57/34/11/523573411.db2.gz HVSOPCYPHRJMLA-INIZCTEOSA-N -1 1 393.424 3.330 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802859 525046547 /nfs/dbraw/zinc/04/65/47/525046547.db2.gz UBDAVIPVRZIDDQ-UYTDBDHRSA-N -1 1 395.327 3.111 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)no1 ZINC000009359856 525049582 /nfs/dbraw/zinc/04/95/82/525049582.db2.gz KQTKYFBGYMBMHQ-SFHVURJKSA-N -1 1 376.368 3.472 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)no1 ZINC000009359856 525049593 /nfs/dbraw/zinc/04/95/93/525049593.db2.gz KQTKYFBGYMBMHQ-SFHVURJKSA-N -1 1 376.368 3.472 50 30 GGEAMM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000102515326 525983072 /nfs/dbraw/zinc/98/30/72/525983072.db2.gz WCBJLYIZYXZFBG-UYTDBDHRSA-N -1 1 377.425 3.473 50 30 GGEAMM Cc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000102515326 525983081 /nfs/dbraw/zinc/98/30/81/525983081.db2.gz WCBJLYIZYXZFBG-UYTDBDHRSA-N -1 1 377.425 3.473 50 30 GGEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2)s1 ZINC000102571258 526227985 /nfs/dbraw/zinc/22/79/85/526227985.db2.gz CZJRVYFHODWAET-MNWMYKRDSA-N -1 1 399.453 3.479 50 30 GGEAMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000102648850 527584511 /nfs/dbraw/zinc/58/45/11/527584511.db2.gz XDTJXBPHPLNDFZ-GHNGSUTGSA-N -1 1 383.375 3.112 50 30 GGEAMM Cc1nn(C(N)=S)c([O-])c1[C@H](c1cccc(Cl)c1Cl)C(C#N)C#N ZINC000095011306 527597092 /nfs/dbraw/zinc/59/70/92/527597092.db2.gz MXKSEOIYHZCNOO-LBPRGKRZSA-N -1 1 380.260 3.091 50 30 GGEAMM COc1cc(/C=N/[O-])c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000013913917 564278411 /nfs/dbraw/zinc/27/84/11/564278411.db2.gz KZLIZPADISFHFU-GIJQJNRQSA-N -1 1 379.210 3.283 50 30 GGEAMM COc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000000635641 570212408 /nfs/dbraw/zinc/21/24/08/570212408.db2.gz ZXDAHFFWCOJCDN-OAHLLOKOSA-N -1 1 397.412 3.231 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)s1 ZINC000000799363 570223877 /nfs/dbraw/zinc/22/38/77/570223877.db2.gz DEKNPUBSYPNBBA-AWEZNQCLSA-N -1 1 396.428 3.432 50 30 GGEAMM COc1ccc(OC)c([C@H]2c3c(=O)[n-]c(SC)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959833 570232345 /nfs/dbraw/zinc/23/23/45/570232345.db2.gz MFMPAHGXHUMGNX-OAHLLOKOSA-N -1 1 399.472 3.074 50 30 GGEAMM C=CCNC(=S)NNc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000015986515 570249286 /nfs/dbraw/zinc/24/92/86/570249286.db2.gz NUZZMJQJQOBWSI-UHFFFAOYSA-N -1 1 395.532 3.172 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(F)c3)c2C)C(=O)[N-]C1=S ZINC000001178751 570251408 /nfs/dbraw/zinc/25/14/08/570251408.db2.gz OQKKAKYFIANNPS-LICLKQGHSA-N -1 1 383.448 3.046 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(O)c2)no1 ZINC000006187838 570318991 /nfs/dbraw/zinc/31/89/91/570318991.db2.gz MJDIQLOSKQECPB-GOSISDBHSA-N -1 1 376.368 3.472 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc(O)c2)no1 ZINC000006187838 570318993 /nfs/dbraw/zinc/31/89/93/570318993.db2.gz MJDIQLOSKQECPB-GOSISDBHSA-N -1 1 376.368 3.472 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000006813946 570617987 /nfs/dbraw/zinc/61/79/87/570617987.db2.gz WUIXZVHNGYOAEE-KRWDZBQOSA-N -1 1 375.359 3.399 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000013161712 570749345 /nfs/dbraw/zinc/74/93/45/570749345.db2.gz ATCXQTITLOTIOF-HNNXBMFYSA-N -1 1 381.388 3.460 50 30 GGEAMM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(Cl)ccc32)CC1 ZINC000032104403 570960717 /nfs/dbraw/zinc/96/07/17/570960717.db2.gz QEGVHNMANGSXTA-GOSISDBHSA-N -1 1 395.850 3.036 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)o1 ZINC000013161831 570981403 /nfs/dbraw/zinc/98/14/03/570981403.db2.gz LOBJFYNPGDUUKX-MRXNPFEDSA-N -1 1 379.347 3.300 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2 ZINC000100951128 571041852 /nfs/dbraw/zinc/04/18/52/571041852.db2.gz RELRXULTOKMTNR-OAHLLOKOSA-N -1 1 399.472 3.061 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000004292307 571041925 /nfs/dbraw/zinc/04/19/25/571041925.db2.gz JSSYIRAHCHOTMR-HNNXBMFYSA-N -1 1 398.488 3.226 50 30 GGEAMM C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)o2)ccc1Cl ZINC000004150988 1398381357 /nfs/dbraw/zinc/38/13/57/1398381357.db2.gz SMIWRILWBDJESB-NTEUORMPSA-N -1 1 388.832 3.288 50 30 GGEAMM COc1ccccc1/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C)=N\[O-] ZINC000020111899 1399343198 /nfs/dbraw/zinc/34/31/98/1399343198.db2.gz VOGKNSFTQMDYRZ-AABCQZNVSA-N -1 1 384.432 3.230 50 30 biogenic GGEAMM COC(=O)C[C@H](c1c(Cc2ccc(OC)cc2)[n-][nH]c1=O)c1ccc(C#N)cc1 ZINC000096117889 1410324101 /nfs/dbraw/zinc/32/41/01/1410324101.db2.gz SISLZOVRNGBRNC-SFHVURJKSA-N -1 1 391.427 3.281 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)[N-]C1=S ZINC000004742218 206227087 /nfs/dbraw/zinc/22/70/87/206227087.db2.gz IQBHCPVZXIZPOO-ATVHPVEESA-N -1 1 396.443 3.217 50 30 GGEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1cccnc1 ZINC000004292298 206227146 /nfs/dbraw/zinc/22/71/46/206227146.db2.gz VEROYPRWQRXVFT-OAHLLOKOSA-N -1 1 396.472 3.004 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000004292308 206227166 /nfs/dbraw/zinc/22/71/66/206227166.db2.gz JSSYIRAHCHOTMR-OAHLLOKOSA-N -1 1 398.488 3.226 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C)cc1)C(C(=O)OC)=C(C)N2 ZINC000004292273 206227646 /nfs/dbraw/zinc/22/76/46/206227646.db2.gz PFQKTDFHLRJQAB-HNNXBMFYSA-N -1 1 383.473 3.361 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)[N-]C1=S ZINC000013943122 206246705 /nfs/dbraw/zinc/24/67/05/206246705.db2.gz WVBCAQQVBDWYGX-PTNGSMBKSA-N -1 1 383.448 3.046 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3F)c2C)C(=O)[N-]C1=S ZINC000001174946 206247910 /nfs/dbraw/zinc/24/79/10/206247910.db2.gz WVBCAQQVBDWYGX-RVDMUPIBSA-N -1 1 383.448 3.046 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C(=O)[N-]C1=S ZINC000001153443 206248545 /nfs/dbraw/zinc/24/85/45/206248545.db2.gz KSOXRBREZHUFRQ-CPNJWEJPSA-N -1 1 392.480 3.387 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C(=O)[N-]C1=S ZINC000001155302 206248705 /nfs/dbraw/zinc/24/87/05/206248705.db2.gz JCWLTKZYGYAUPW-CPNJWEJPSA-N -1 1 392.480 3.387 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccnc2)s1 ZINC000000799365 206322860 /nfs/dbraw/zinc/32/28/60/206322860.db2.gz DEKNPUBSYPNBBA-CQSZACIVSA-N -1 1 396.428 3.432 50 30 GGEAMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nncs2)[C@H]1c1cccs1 ZINC000001767217 206391610 /nfs/dbraw/zinc/39/16/10/206391610.db2.gz YBZMHMCXAJUIEE-NSHDSACASA-N -1 1 375.456 3.444 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009009192 206771337 /nfs/dbraw/zinc/77/13/37/206771337.db2.gz SRPOXSMTEGAKDP-AWEZNQCLSA-N -1 1 385.376 3.362 50 30 aggregator GGEAMM CC[C@@H](Sc1nc(C)cc(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000018094191 207092542 /nfs/dbraw/zinc/09/25/42/207092542.db2.gz ZWEWXSYMOXEWEX-CYBMUJFWSA-N -1 1 388.518 3.400 50 30 GGEAMM COC(=O)C[C@@H](c1c(Cc2ccc(OC)cc2)[n-][nH]c1=O)c1ccc(C#N)cc1 ZINC000096117890 208264206 /nfs/dbraw/zinc/26/42/06/208264206.db2.gz SISLZOVRNGBRNC-GOSISDBHSA-N -1 1 391.427 3.281 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000100885236 208383889 /nfs/dbraw/zinc/38/38/89/208383889.db2.gz VPDJKEMSMBOBDT-OAHLLOKOSA-N -1 1 399.472 3.161 50 30 GGEAMM C#CCOc1c(Cl)cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC ZINC000006008239 518315238 /nfs/dbraw/zinc/31/52/38/518315238.db2.gz YMNZXFDFQYBFAS-MDWZMJQESA-N -1 1 379.825 3.005 50 30 GGEAMM C#CCOc1c(Cl)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC ZINC000006008239 518315243 /nfs/dbraw/zinc/31/52/43/518315243.db2.gz YMNZXFDFQYBFAS-MDWZMJQESA-N -1 1 379.825 3.005 50 30 GGEAMM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020735435 518605251 /nfs/dbraw/zinc/60/52/51/518605251.db2.gz HBIDOVKRUCDGAS-QGZVFWFLSA-N -1 1 392.297 3.250 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccncc2)cc1 ZINC000102860692 523377327 /nfs/dbraw/zinc/37/73/27/523377327.db2.gz ZKNYGMNLZYXFEC-GHNGSUTGSA-N -1 1 391.383 3.013 50 30 GGEAMM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN(C)C)C2=O)c(OC)c1OC ZINC000020611239 523422591 /nfs/dbraw/zinc/42/25/91/523422591.db2.gz FVCYGJFLPNRGJI-YVLHZVERSA-N -1 1 385.416 3.096 50 30 biogenic GGEAMM COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013130952 524171539 /nfs/dbraw/zinc/17/15/39/524171539.db2.gz CVFWGLVFYBQQDH-IBGZPJMESA-N -1 1 395.411 3.138 50 30 GGEAMM COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000102721375 524803587 /nfs/dbraw/zinc/80/35/87/524803587.db2.gz IPAIFWLWBNFNBA-HVESIFNPSA-N -1 1 380.356 3.211 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)o1 ZINC000102872918 525045769 /nfs/dbraw/zinc/04/57/69/525045769.db2.gz OWIHCQUVLHUMIL-GROYHEBESA-N -1 1 380.356 3.216 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)o1 ZINC000102872916 525047607 /nfs/dbraw/zinc/04/76/07/525047607.db2.gz OWIHCQUVLHUMIL-HVESIFNPSA-N -1 1 380.356 3.216 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccncc2)no1 ZINC000017887088 525049263 /nfs/dbraw/zinc/04/92/63/525049263.db2.gz 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GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000017206042 526270663 /nfs/dbraw/zinc/27/06/63/526270663.db2.gz BUZFOHOWVMKMOJ-QGZVFWFLSA-N -1 1 375.359 3.399 50 30 GGEAMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1 ZINC000102803319 526956234 /nfs/dbraw/zinc/95/62/34/526956234.db2.gz FPFDUJBVDMFXKF-MNWMYKRDSA-N -1 1 387.417 3.365 50 30 GGEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)cc1 ZINC000102727056 526957147 /nfs/dbraw/zinc/95/71/47/526957147.db2.gz QMLHIWZYLNLSKF-DPEHCCBOSA-N -1 1 381.775 3.349 50 30 GGEAMM O=[N+]([O-])c1cc(Br)cc(C=NNc2nc3ccccc3[nH]2)c1[O-] ZINC000038170688 527328367 /nfs/dbraw/zinc/32/83/67/527328367.db2.gz SWGJLDYIAXIWHU-FRKPEAEDSA-N -1 1 376.170 3.385 50 30 GGEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000019925526 527608140 /nfs/dbraw/zinc/60/81/40/527608140.db2.gz XJKSHQQCHUKJRI-MRXNPFEDSA-N -1 1 389.766 3.142 50 30 GGEAMM COc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000001450315 570226051 /nfs/dbraw/zinc/22/60/51/570226051.db2.gz JDDQDKAMGZNOKR-QGZVFWFLSA-N -1 1 380.356 3.368 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)[N-]C1=S ZINC000012343689 570236707 /nfs/dbraw/zinc/23/67/07/570236707.db2.gz RYRXSDKTSJSMSO-PDGQHHTCSA-N -1 1 396.443 3.217 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccncc2)cc1 ZINC000006275835 570240080 /nfs/dbraw/zinc/24/00/80/570240080.db2.gz JGKKDCUBOCWJET-GOSISDBHSA-N -1 1 391.383 3.170 50 30 GGEAMM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000205949563 570328150 /nfs/dbraw/zinc/32/81/50/570328150.db2.gz CROFTXNPTCXKAN-KRWDZBQOSA-N -1 1 394.427 3.050 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931259 570461925 /nfs/dbraw/zinc/46/19/25/570461925.db2.gz IJWSIDZBHGDCNU-CQSZACIVSA-N -1 1 382.489 3.478 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000006002189 570463822 /nfs/dbraw/zinc/46/38/22/570463822.db2.gz 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O=C(C1=C([O-])C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000104173562 570896572 /nfs/dbraw/zinc/89/65/72/570896572.db2.gz HLJQILHDISLOCJ-IDTYTIONSA-N -1 1 399.378 3.443 50 30 GGEAMM COc1ccc(/C=C2\Oc3cc(C)c(CN4CCOCC4)c([O-])c3C2=O)cc1 ZINC000023127114 570912139 /nfs/dbraw/zinc/91/21/39/570912139.db2.gz OBMBBPZXDIEYBO-UNOMPAQXSA-N -1 1 381.428 3.158 50 30 GGEAMM CCOC(=O)c1cn(-c2cc(C#N)ccc2[O-])cc(Oc2ccccc2)c1=O ZINC000055134233 1406891605 /nfs/dbraw/zinc/89/16/05/1406891605.db2.gz BMSVTUXQNZVYTR-UHFFFAOYSA-N -1 1 376.368 3.384 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccncc3)[C@H]2c2ccccc2)s1 ZINC000008416805 1398830589 /nfs/dbraw/zinc/83/05/89/1398830589.db2.gz CGTWORCMFNAHAY-OAHLLOKOSA-N -1 1 378.413 3.024 50 30 GGEAMM CC(C)C[C@@H](C(=O)Nc1n[n-]c(C(F)(F)F)n1)N1Cc2ccccc2C1=O ZINC000095476839 1410314176 /nfs/dbraw/zinc/31/41/76/1410314176.db2.gz YJYCMVOPCNQXJF-LBPRGKRZSA-N -1 1 381.358 3.482 50 30 GGEAMM CCCCCCC(=O)N([O-])[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004313098 209478831 /nfs/dbraw/zinc/47/88/31/209478831.db2.gz CHDRVAGMAVGMPD-CQSZACIVSA-N -1 1 397.269 3.269 50 30 GGEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000002375111 209359657 /nfs/dbraw/zinc/35/96/57/209359657.db2.gz NVTOVLYVEMZUDQ-UHFFFAOYSA-N -1 1 392.418 3.228 50 30 GGEAMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000002375111 209359660 /nfs/dbraw/zinc/35/96/60/209359660.db2.gz NVTOVLYVEMZUDQ-UHFFFAOYSA-N -1 1 392.418 3.228 50 30 GGEAMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nncs2)[C@@H]1c1cccs1 ZINC000001767224 209338889 /nfs/dbraw/zinc/33/88/89/209338889.db2.gz YBZMHMCXAJUIEE-LLVKDONJSA-N -1 1 375.456 3.444 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2cccn2-c2ccc(C)c(Cl)c2)C(=O)[N-]C1=S ZINC000017299849 209172242 /nfs/dbraw/zinc/17/22/42/209172242.db2.gz WGDBCZTWBIVNND-GDNBJRDFSA-N -1 1 385.876 3.252 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(Cl)c2)C(=O)[N-]C1=S ZINC000004723870 209140850 /nfs/dbraw/zinc/14/08/50/209140850.db2.gz DYDMBFXZEJLCPR-GJSJWPQCSA-N -1 1 378.881 3.330 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)[N-]C1=S ZINC000004723742 209140909 /nfs/dbraw/zinc/14/09/09/209140909.db2.gz OOVHJLRKNMLIQQ-QGOAFFKASA-N -1 1 378.453 3.078 50 30 GGEAMM C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(Cl)c2)C(=O)[N-]C1=S ZINC000004723869 209139500 /nfs/dbraw/zinc/13/95/00/209139500.db2.gz DYDMBFXZEJLCPR-VSXLWIIGSA-N -1 1 378.881 3.330 50 30 GGEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@H]1c1ccncc1 ZINC000100951324 209139004 /nfs/dbraw/zinc/13/90/04/209139004.db2.gz CSBJOLRNCIZLBR-HNNXBMFYSA-N -1 1 396.472 3.004 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C)cc1)C(C(=O)OC)=C(C)N2 ZINC000004292274 209138360 /nfs/dbraw/zinc/13/83/60/209138360.db2.gz PFQKTDFHLRJQAB-OAHLLOKOSA-N -1 1 383.473 3.361 50 30 GGEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@H]1c1cccnc1 ZINC000004292297 209137091 /nfs/dbraw/zinc/13/70/91/209137091.db2.gz VEROYPRWQRXVFT-HNNXBMFYSA-N -1 1 396.472 3.004 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccnc2)s1 ZINC000102743923 519889280 /nfs/dbraw/zinc/88/92/80/519889280.db2.gz HWYLGPZXGOEDOO-SXWSKBOKSA-N -1 1 396.428 3.276 50 30 GGEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000102748841 521754881 /nfs/dbraw/zinc/75/48/81/521754881.db2.gz RCCQTYXDHIAYJU-GHNGSUTGSA-N -1 1 395.484 3.213 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000102716739 523376875 /nfs/dbraw/zinc/37/68/75/523376875.db2.gz FBNQRXBTTVJODG-SELCWUDQSA-N -1 1 391.383 3.013 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1 ZINC000102649184 523377676 /nfs/dbraw/zinc/37/76/76/523377676.db2.gz XPUWOTQFIMLFCU-LFVOPCPISA-N -1 1 387.395 3.112 50 30 GGEAMM Cc1cc(N(C)/N=C/c2ccc(OCC(=O)[O-])cc2)nc(-c2ccccc2O)n1 ZINC000004977390 525012833 /nfs/dbraw/zinc/01/28/33/525012833.db2.gz ZOGCMOPVGHRQEG-WSDLNYQXSA-N -1 1 392.415 3.091 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000102896390 525045825 /nfs/dbraw/zinc/04/58/25/525045825.db2.gz NMFNIZFYIGFTCB-GHNGSUTGSA-N -1 1 393.399 3.268 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)cc2)o1 ZINC000102532825 525046680 /nfs/dbraw/zinc/04/66/80/525046680.db2.gz TZWMIZQSYWMOEB-HVESIFNPSA-N -1 1 380.356 3.216 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccnc2)no1 ZINC000102511436 525047054 /nfs/dbraw/zinc/04/70/54/525047054.db2.gz INKDOQNXWVGHNU-GROYHEBESA-N -1 1 379.347 3.143 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccnc2)no1 ZINC000102926867 525047969 /nfs/dbraw/zinc/04/79/69/525047969.db2.gz IJCCKAFMIUYWIN-GHNGSUTGSA-N -1 1 375.384 3.313 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)no1 ZINC000102926867 525047982 /nfs/dbraw/zinc/04/79/82/525047982.db2.gz IJCCKAFMIUYWIN-GHNGSUTGSA-N -1 1 375.384 3.313 50 30 GGEAMM 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ZINC000102802852 526354723 /nfs/dbraw/zinc/35/47/23/526354723.db2.gz QHNZWSSIOWWGPH-UYTDBDHRSA-N -1 1 377.425 3.473 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)s1 ZINC000102802852 526354729 /nfs/dbraw/zinc/35/47/29/526354729.db2.gz QHNZWSSIOWWGPH-UYTDBDHRSA-N -1 1 377.425 3.473 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccnc2)s1 ZINC000013692642 526354877 /nfs/dbraw/zinc/35/48/77/526354877.db2.gz DDIAOLUNWUOLAW-CYBMUJFWSA-N -1 1 384.442 3.086 50 30 GGEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000085409864 526823945 /nfs/dbraw/zinc/82/39/45/526823945.db2.gz KPNDBNLNLSHMHB-AWEZNQCLSA-N -1 1 397.368 3.427 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000102930704 526956711 /nfs/dbraw/zinc/95/67/11/526956711.db2.gz UAQHDNPYQJILLG-GROYHEBESA-N -1 1 393.349 3.381 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102799908 526956839 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Cc1nn(C(N)=S)c([O-])c1[C@@H](c1cccc(Cl)c1Cl)C(C#N)C#N ZINC000095011305 527596768 /nfs/dbraw/zinc/59/67/68/527596768.db2.gz MXKSEOIYHZCNOO-GFCCVEGCSA-N -1 1 380.260 3.091 50 30 GGEAMM O=S(=O)([N-]C(=S)NC1CCCCC1)c1ccc(Br)cc1 ZINC000002699670 564189565 /nfs/dbraw/zinc/18/95/65/564189565.db2.gz VXUPHGUDXRHELI-UHFFFAOYSA-N -1 1 377.329 3.346 50 30 GGEAMM O=S(=O)(N=C([S-])NC1CCCCC1)c1ccc(Br)cc1 ZINC000002699670 564189568 /nfs/dbraw/zinc/18/95/68/564189568.db2.gz VXUPHGUDXRHELI-UHFFFAOYSA-N -1 1 377.329 3.346 50 30 GGEAMM CCCc1cc(=O)[n-]c(NN=Cc2cc(Br)c(O)c(OCC)c2)n1 ZINC000031783812 564392340 /nfs/dbraw/zinc/39/23/40/564392340.db2.gz ISORFDLSXLLSIG-NVMNQCDNSA-N -1 1 395.257 3.035 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(O)c2)no1 ZINC000006187841 570318940 /nfs/dbraw/zinc/31/89/40/570318940.db2.gz MJDIQLOSKQECPB-SFHVURJKSA-N -1 1 376.368 3.472 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)no1 ZINC000006187841 570318942 /nfs/dbraw/zinc/31/89/42/570318942.db2.gz MJDIQLOSKQECPB-SFHVURJKSA-N -1 1 376.368 3.472 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000005184826 570497343 /nfs/dbraw/zinc/49/73/43/570497343.db2.gz OKBWCKMQBKCTHQ-GOSISDBHSA-N -1 1 391.383 3.170 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996624 570545979 /nfs/dbraw/zinc/54/59/79/570545979.db2.gz PGUPLVAFQRUSPH-INIZCTEOSA-N -1 1 395.327 3.267 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000009009191 570546482 /nfs/dbraw/zinc/54/64/82/570546482.db2.gz SRPOXSMTEGAKDP-CQSZACIVSA-N -1 1 385.376 3.362 50 30 aggregator GGEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000005445188 570595329 /nfs/dbraw/zinc/59/53/29/570595329.db2.gz SIXQPXICPAANHW-SELCWUDQSA-N -1 1 384.863 3.323 50 30 GGEAMM O=C(C1=C([O-])C(=O)N(c2ncccn2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000006813930 570617955 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O=C(OCc1ccccc1)c1ccc(-c2ccc(CN=Nc3nnn[n-]3)o2)cc1 ZINC000008381252 1423626473 /nfs/dbraw/zinc/62/64/73/1423626473.db2.gz RIJAXJZGJHJPOH-CIAFOILYSA-N -1 1 388.387 3.263 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2 ZINC000100951125 203752655 /nfs/dbraw/zinc/75/26/55/203752655.db2.gz RELRXULTOKMTNR-HNNXBMFYSA-N -1 1 399.472 3.061 50 30 GGEAMM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(F)cc1 ZINC000004844443 204081432 /nfs/dbraw/zinc/08/14/32/204081432.db2.gz IASZFBVEIXGSES-OAHLLOKOSA-N -1 1 391.196 3.472 50 30 GGEAMM CCOc1cc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CCC3)ccc1O ZINC000004865132 204082838 /nfs/dbraw/zinc/08/28/38/204082838.db2.gz RGOXZVZORMIJHX-AWEZNQCLSA-N -1 1 385.445 3.101 50 30 GGEAMM CSc1ccc([C@@H]2C3=C(Nc4nc(N)[n-]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004385917 204043842 /nfs/dbraw/zinc/04/38/42/204043842.db2.gz WFNQSOPQLQBGGY-CQSZACIVSA-N -1 1 388.452 3.239 50 30 GGEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 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/nfs/dbraw/zinc/29/69/87/204296987.db2.gz PGUPLVAFQRUSPH-MRXNPFEDSA-N -1 1 395.327 3.267 50 30 GGEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccncc3)[C@@H]2c2ccccc2)s1 ZINC000008416850 204276574 /nfs/dbraw/zinc/27/65/74/204276574.db2.gz CGTWORCMFNAHAY-HNNXBMFYSA-N -1 1 378.413 3.024 50 30 GGEAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000010077454 204330606 /nfs/dbraw/zinc/33/06/06/204330606.db2.gz SLOJERRRBYNXAR-UHFFFAOYSA-N -1 1 388.518 3.265 50 30 GGEAMM O=c1cc(N=Cc2coc3cc(Br)ccc3c2=O)[nH]c(=S)[n-]1 ZINC000097466282 206124795 /nfs/dbraw/zinc/12/47/95/206124795.db2.gz HCGLQICZONMQEH-FZSIALSZSA-N -1 1 378.207 3.464 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccco2)s1 ZINC000102744887 519889292 /nfs/dbraw/zinc/88/92/92/519889292.db2.gz BBJCDPWZJVKROL-MNWMYKRDSA-N -1 1 385.401 3.474 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccncc2)cc1 ZINC000102860689 523377458 /nfs/dbraw/zinc/37/74/58/523377458.db2.gz ZKNYGMNLZYXFEC-SELCWUDQSA-N -1 1 391.383 3.013 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000102880066 523377910 /nfs/dbraw/zinc/37/79/10/523377910.db2.gz LVHXLFJZCRSAPA-SELCWUDQSA-N -1 1 387.395 3.112 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000102649182 523378431 /nfs/dbraw/zinc/37/84/31/523378431.db2.gz XPUWOTQFIMLFCU-WOOAAIBNSA-N -1 1 387.395 3.112 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000017195192 523570172 /nfs/dbraw/zinc/57/01/72/523570172.db2.gz UFTUQQPSXARYHV-IBGZPJMESA-N -1 1 387.395 3.268 50 30 GGEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccs2)cc1 ZINC000017112284 523572899 /nfs/dbraw/zinc/57/28/99/523572899.db2.gz HVSOPCYPHRJMLA-MRXNPFEDSA-N -1 1 393.424 3.330 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2cccs2)cc1 ZINC000017112284 523572904 /nfs/dbraw/zinc/57/29/04/523572904.db2.gz HVSOPCYPHRJMLA-MRXNPFEDSA-N -1 1 393.424 3.330 50 30 GGEAMM COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013130953 524112761 /nfs/dbraw/zinc/11/27/61/524112761.db2.gz CVFWGLVFYBQQDH-LJQANCHMSA-N -1 1 395.411 3.138 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802857 525046572 /nfs/dbraw/zinc/04/65/72/525046572.db2.gz UBDAVIPVRZIDDQ-IBOXJLQUSA-N -1 1 395.327 3.111 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102803789 525048092 /nfs/dbraw/zinc/04/80/92/525048092.db2.gz GXVJJYITPLSJPO-GHNGSUTGSA-N -1 1 394.358 3.454 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccc(O)c2)no1 ZINC000102556723 525048168 /nfs/dbraw/zinc/04/81/68/525048168.db2.gz VGXOGBZSUKXEJA-IBOXJLQUSA-N -1 1 382.397 3.376 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccncc2)no1 ZINC000102888523 525048270 /nfs/dbraw/zinc/04/82/70/525048270.db2.gz VULFMRKAWZWHHI-SELCWUDQSA-N -1 1 375.384 3.313 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccncc2)no1 ZINC000102888523 525048276 /nfs/dbraw/zinc/04/82/76/525048276.db2.gz VULFMRKAWZWHHI-SELCWUDQSA-N -1 1 375.384 3.313 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)cc2)o1 ZINC000102532830 525048651 /nfs/dbraw/zinc/04/86/51/525048651.db2.gz TZWMIZQSYWMOEB-GROYHEBESA-N -1 1 380.356 3.216 50 30 GGEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000102520171 525941173 /nfs/dbraw/zinc/94/11/73/525941173.db2.gz VMRACLSWOUZLOP-WOOAAIBNSA-N -1 1 379.412 3.282 50 30 GGEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000102873483 525943213 /nfs/dbraw/zinc/94/32/13/525943213.db2.gz ZBGYKPOXXSKRKH-WOOAAIBNSA-N -1 1 397.402 3.421 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)o1 ZINC000102932941 525943939 /nfs/dbraw/zinc/94/39/39/525943939.db2.gz FRWDHRYRKNJROI-GROYHEBESA-N -1 1 375.384 3.313 50 30 GGEAMM 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Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104181263 570897090 /nfs/dbraw/zinc/89/70/90/570897090.db2.gz UIWKPSJSWBPNEY-IBOXJLQUSA-N -1 1 377.425 3.473 50 30 GGEAMM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000104181263 570897094 /nfs/dbraw/zinc/89/70/94/570897094.db2.gz UIWKPSJSWBPNEY-IBOXJLQUSA-N -1 1 377.425 3.473 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(O)cc2)o1 ZINC000006428296 570908019 /nfs/dbraw/zinc/90/80/19/570908019.db2.gz HOEZMBJJEBSCAQ-QGZVFWFLSA-N -1 1 380.356 3.373 50 30 GGEAMM COc1cc([C@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000044973900 570985074 /nfs/dbraw/zinc/98/50/74/570985074.db2.gz BUPRLLLXHLOXCY-CQSZACIVSA-N -1 1 399.472 3.347 50 30 GGEAMM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N=NCc3ccc([N+](=O)[O-])cc3)cc21 ZINC000004311219 1398391646 /nfs/dbraw/zinc/39/16/46/1398391646.db2.gz JFHNVOKTNLQAHR-ZVBGSRNCSA-N -1 1 398.350 3.213 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000008135250 1398806934 /nfs/dbraw/zinc/80/69/34/1398806934.db2.gz HXNFDDGDPNZIDN-OAHLLOKOSA-N -1 1 399.472 3.061 50 30 GGEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000008135246 1398807093 /nfs/dbraw/zinc/80/70/93/1398807093.db2.gz HXNFDDGDPNZIDN-HNNXBMFYSA-N -1 1 399.472 3.061 50 30 GGEAMM COc1cc(C=Nn2cn[n-]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000008471632 1398832969 /nfs/dbraw/zinc/83/29/69/1398832969.db2.gz IHQOGIRBXNOYRG-DJKKODMXSA-N -1 1 385.405 3.319 50 30 GGEAMM O=C(C=Cc1ccc(Cl)cc1)c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1[O-] ZINC000009108962 1398853868 /nfs/dbraw/zinc/85/38/68/1398853868.db2.gz NGYOJHNMRXVBBT-DHZHZOJOSA-N -1 1 396.830 3.034 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000009460845 1398859147 /nfs/dbraw/zinc/85/91/47/1398859147.db2.gz JAJOVFDHBULSGV-SFHVURJKSA-N -1 1 393.399 3.425 50 30 GGEAMM COc1ccc([C@H](c2c(C)noc2[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000198253977 1433348710 /nfs/dbraw/zinc/34/87/10/1433348710.db2.gz QPJXQKRZYIJENL-PMACEKPBSA-N -1 1 391.427 3.163 50 30 GGEAMM COC(=O)C[C@@H](c1ccc(OC)cc1OC)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217838713 1433364538 /nfs/dbraw/zinc/36/45/38/1433364538.db2.gz JQRWTBCLFUGRTH-INIZCTEOSA-N -1 1 396.395 3.242 50 30 biogenic GGEAMM COC(=O)C[C@H](c1ccc(OC)c(OC)c1)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217790334 1433364677 /nfs/dbraw/zinc/36/46/77/1433364677.db2.gz LCBKSVANHJOMQS-OAHLLOKOSA-N -1 1 396.395 3.242 50 30 biogenic GGEAMM Cc1nn(-c2ccccc2)c(C)c1/C=C1\[N-]S(=O)(=O)c2ccccc2C1=O ZINC000009421789 230872217 /nfs/dbraw/zinc/87/22/17/230872217.db2.gz GLISNVQQEHHPKB-PDGQHHTCSA-N -1 1 379.441 3.005 50 30 GGEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)cc2)o1 ZINC000013161725 210052784 /nfs/dbraw/zinc/05/27/84/210052784.db2.gz HOEZMBJJEBSCAQ-KRWDZBQOSA-N -1 1 380.356 3.373 50 30 GGEAMM COc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000002967245 209403459 /nfs/dbraw/zinc/40/34/59/209403459.db2.gz OCUOPGYEWAAIOL-AWEZNQCLSA-N -1 1 399.453 3.391 50 30 GGEAMM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1F ZINC000001242995 209317438 /nfs/dbraw/zinc/31/74/38/209317438.db2.gz CVOIFXLFJHGHBZ-OAHLLOKOSA-N -1 1 391.196 3.472 50 30 GGEAMM COc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000009763888 209323925 /nfs/dbraw/zinc/32/39/25/209323925.db2.gz HXGVTJXHLMHAEH-SFHVURJKSA-N -1 1 376.368 3.466 50 30 GGEAMM COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000001108800 209301241 /nfs/dbraw/zinc/30/12/41/209301241.db2.gz KRNXHYVPMUDSSR-KRWDZBQOSA-N -1 1 380.356 3.368 50 30 GGEAMM CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000000959822 209285062 /nfs/dbraw/zinc/28/50/62/209285062.db2.gz LFVHSVAHOFTLTR-AWEZNQCLSA-N -1 1 398.444 3.355 50 30 GGEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000000846403 209271644 /nfs/dbraw/zinc/27/16/44/209271644.db2.gz VCVJTMAUNRFBTN-LJQANCHMSA-N -1 1 379.412 3.438 50 30 GGEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[n-]c(=O)c2[C@@H]1c1ccncc1 ZINC000100951328 209137810 /nfs/dbraw/zinc/13/78/10/209137810.db2.gz CSBJOLRNCIZLBR-OAHLLOKOSA-N -1 1 396.472 3.004 50 30 GGEAMM CCCCCCC(=O)N([O-])[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000101055278 211394085 /nfs/dbraw/zinc/39/40/85/211394085.db2.gz CHDRVAGMAVGMPD-AWEZNQCLSA-N -1 1 397.269 3.269 50 30 GGEAMM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1 ZINC000067847140 211024270 /nfs/dbraw/zinc/02/42/70/211024270.db2.gz UUCLWFPLBZOQKA-INIZCTEOSA-N -1 1 387.443 3.377 50 30 GGEAMM C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020735439 518606892 /nfs/dbraw/zinc/60/68/92/518606892.db2.gz HBIDOVKRUCDGAS-KRWDZBQOSA-N -1 1 392.297 3.250 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)[N-]C1=S ZINC000015012004 518832338 /nfs/dbraw/zinc/83/23/38/518832338.db2.gz ZJQUZLCCRPYARE-BOPFTXTBSA-N -1 1 383.448 3.046 50 30 GGEAMM C=CCN1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000015722998 518834665 /nfs/dbraw/zinc/83/46/65/518834665.db2.gz POTJZZGIWJIXSO-PTNGSMBKSA-N -1 1 382.401 3.039 50 30 GGEAMM C=CCN1c2cc([N-]S(=O)(=O)c3ccccc3)ccc2OCC(C)(C)C1=O ZINC000009171144 518874404 /nfs/dbraw/zinc/87/44/04/518874404.db2.gz UTOICPVUWNMGMW-UHFFFAOYSA-N -1 1 386.473 3.425 50 30 GGEAMM C=CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c1=O ZINC000005095284 519123205 /nfs/dbraw/zinc/12/32/05/519123205.db2.gz PEGSWRKKZOUGCT-UHFFFAOYSA-N -1 1 394.294 3.300 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccn2)s1 ZINC000013721324 519889064 /nfs/dbraw/zinc/88/90/64/519889064.db2.gz MEAZGXLBKKUOGZ-CQSZACIVSA-N -1 1 396.428 3.432 50 30 GGEAMM CC(C)c1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccn2)s1 ZINC000102736520 519889161 /nfs/dbraw/zinc/88/91/61/519889161.db2.gz BCDKOKJMEBXZGZ-MRPLLJTBSA-N -1 1 396.428 3.276 50 30 GGEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000102803046 521234675 /nfs/dbraw/zinc/23/46/75/521234675.db2.gz PITGZPHOQKQNHB-GROYHEBESA-N -1 1 391.383 3.095 50 30 GGEAMM CCCCn1c([O-])c(C(=O)C=Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O ZINC000017014350 521354902 /nfs/dbraw/zinc/35/49/02/521354902.db2.gz PGSXRJCSWQGDQK-BQYQJAHWSA-N -1 1 383.231 3.245 50 30 GGEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000102622934 521755124 /nfs/dbraw/zinc/75/51/24/521755124.db2.gz CXWWLUXKAYVNGC-GHNGSUTGSA-N -1 1 384.863 3.323 50 30 GGEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000102435912 523377099 /nfs/dbraw/zinc/37/70/99/523377099.db2.gz XBOMBPCRAWQMCJ-UYTDBDHRSA-N -1 1 393.424 3.173 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000102435912 523377104 /nfs/dbraw/zinc/37/71/04/523377104.db2.gz XBOMBPCRAWQMCJ-UYTDBDHRSA-N -1 1 393.424 3.173 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1 ZINC000017195190 523568916 /nfs/dbraw/zinc/56/89/16/523568916.db2.gz UFTUQQPSXARYHV-LJQANCHMSA-N -1 1 387.395 3.268 50 30 GGEAMM COc1cccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102721611 524169573 /nfs/dbraw/zinc/16/95/73/524169573.db2.gz HVPKZQNWJUNXJP-HVESIFNPSA-N -1 1 380.356 3.211 50 30 GGEAMM COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000102721372 524744232 /nfs/dbraw/zinc/74/42/32/524744232.db2.gz IPAIFWLWBNFNBA-GROYHEBESA-N -1 1 380.356 3.211 50 30 GGEAMM COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)C(=O)C(=O)N1CCC(=O)[O-] ZINC000019904217 524802043 /nfs/dbraw/zinc/80/20/43/524802043.db2.gz JKBLFFSMYXUFHE-IBGZPJMESA-N -1 1 395.411 3.057 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102717674 525045474 /nfs/dbraw/zinc/04/54/74/525045474.db2.gz VPHQYGRQDDSLFR-GHNGSUTGSA-N -1 1 376.368 3.315 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000102926870 525046289 /nfs/dbraw/zinc/04/62/89/525046289.db2.gz IJCCKAFMIUYWIN-SELCWUDQSA-N -1 1 375.384 3.313 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000102926870 525046301 /nfs/dbraw/zinc/04/63/01/525046301.db2.gz IJCCKAFMIUYWIN-SELCWUDQSA-N -1 1 375.384 3.313 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102805285 525046519 /nfs/dbraw/zinc/04/65/19/525046519.db2.gz LCARDSVCOURTCI-UYTDBDHRSA-N -1 1 395.327 3.111 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)no1 ZINC000102865746 525047362 /nfs/dbraw/zinc/04/73/62/525047362.db2.gz BRBOQLAJYQIGHG-SELCWUDQSA-N -1 1 376.368 3.315 50 30 GGEAMM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000017195240 525050086 /nfs/dbraw/zinc/05/00/86/525050086.db2.gz UMNYHZQIEBZCBN-GOSISDBHSA-N -1 1 375.384 3.469 50 30 GGEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000017195240 525050094 /nfs/dbraw/zinc/05/00/94/525050094.db2.gz 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Cc1ccc2nc(-c3ccc(N/N=C4/C(=O)[N-]C(=S)NC4=O)cc3)sc2c1 ZINC000005885194 570460063 /nfs/dbraw/zinc/46/00/63/570460063.db2.gz BBBITFDAJYZXCC-UHFFFAOYSA-N -1 1 395.469 3.411 50 30 GGEAMM Cc1ccc2nc(-c3ccc(N/N=C4\C(=O)[N-]C(=S)NC4=O)cc3)sc2c1 ZINC000005885194 570460066 /nfs/dbraw/zinc/46/00/66/570460066.db2.gz BBBITFDAJYZXCC-UHFFFAOYSA-N -1 1 395.469 3.411 50 30 GGEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000005184831 570497361 /nfs/dbraw/zinc/49/73/61/570497361.db2.gz OKBWCKMQBKCTHQ-SFHVURJKSA-N -1 1 391.383 3.170 50 30 GGEAMM Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1N=Cc1cccc(O)c1 ZINC000013689147 570775146 /nfs/dbraw/zinc/77/51/46/570775146.db2.gz LEMUPUPYZCTMLR-LSHDLFTRSA-N -1 1 376.441 3.062 50 30 GGEAMM COc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102731354 570859466 /nfs/dbraw/zinc/85/94/66/570859466.db2.gz NQZFKRUOJWLELJ-HVESIFNPSA-N -1 1 380.356 3.211 50 30 GGEAMM O=c1[nH]c(=O)n(-c2ccc(F)cc2)c([O-])c1C=Nc1cccc2ccccc21 ZINC000104228325 570898513 /nfs/dbraw/zinc/89/85/13/570898513.db2.gz MXMBMGXUMDKVDE-FSJBWODESA-N -1 1 375.359 3.274 50 30 GGEAMM CC(C)(C)c1ccc(OCc2ncc(C(=O)N3CCC[C@H](C#N)C3)c(=O)[n-]2)cc1 ZINC000091755849 571029722 /nfs/dbraw/zinc/02/97/22/571029722.db2.gz MZYFMSPWZJQNCW-OAHLLOKOSA-N -1 1 394.475 3.022 50 30 GGEAMM C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000004742300 571042289 /nfs/dbraw/zinc/04/22/89/571042289.db2.gz JAUKKETZVHYLTN-ATVHPVEESA-N -1 1 396.443 3.217 50 30 GGEAMM COc1ccc([C@@H](c2c(C)noc2[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000198253989 1433348743 /nfs/dbraw/zinc/34/87/43/1433348743.db2.gz QPJXQKRZYIJENL-WOJBJXKFSA-N -1 1 391.427 3.163 50 30 GGEAMM COC(=O)C[C@H](c1ccc(OC)cc1OC)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217838641 1433364587 /nfs/dbraw/zinc/36/45/87/1433364587.db2.gz JQRWTBCLFUGRTH-MRXNPFEDSA-N -1 1 396.395 3.242 50 30 biogenic GGEAMM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1F ZINC000001242994 212232399 /nfs/dbraw/zinc/23/23/99/212232399.db2.gz 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