smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(Cc3ccccc3F)CC1)C2 ZINC000067854991 519290002 /nfs/dbraw/zinc/29/00/02/519290002.db2.gz OFMUKVAXVRVSFH-QGZVFWFLSA-N -1 1 398.482 2.582 50 30 GFEAMM C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCCC)[n-]c(=O)c32)cc1OC ZINC000086057856 570732765 /nfs/dbraw/zinc/73/27/65/570732765.db2.gz RPFKIDPYEUZAJJ-CYBMUJFWSA-N -1 1 399.472 2.767 50 30 GFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)NC1=O ZINC000001142863 570247865 /nfs/dbraw/zinc/24/78/65/570247865.db2.gz QVUMKVHWKVYEJA-VFJJTOLMSA-N -1 1 377.809 2.996 50 30 GFEAMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCCC)c(OC)c1)CC(=O)N2 ZINC000086058024 570733231 /nfs/dbraw/zinc/73/32/31/570733231.db2.gz PRLFCEAMTCLZRD-ZDUSSCGKSA-N -1 1 399.472 2.767 50 30 GFEAMM CCCc1cc(=O)[n-]c(SCC(=O)N(CCC#N)c2ccccc2OC)n1 ZINC000011443355 571046078 /nfs/dbraw/zinc/04/60/78/571046078.db2.gz UPOGNAGETYFOPU-UHFFFAOYSA-N -1 1 386.477 2.770 50 30 GFEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]C1=S ZINC000005061529 206214536 /nfs/dbraw/zinc/21/45/36/206214536.db2.gz UEMCCFOCBOPWRE-UVTDQMKNSA-N -1 1 383.385 2.668 50 30 GFEAMM COC(=O)c1ccccc1-c1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)o1 ZINC000033477527 522256200 /nfs/dbraw/zinc/25/62/00/522256200.db2.gz LTSDOBZYWQZYQB-GXVATQTDSA-N -1 1 380.352 2.961 50 30 GFEAMM Cn1c([O-])c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O ZINC000102650255 527077072 /nfs/dbraw/zinc/07/70/72/527077072.db2.gz JIYYKGZDYKUWIW-FXBPSFAMSA-N -1 1 381.457 2.801 50 30 GFEAMM C=CCOc1c(Br)cc(/C=C2\NC(=S)[N-]C2=O)cc1OCC ZINC000006432647 551099285 /nfs/dbraw/zinc/09/92/85/551099285.db2.gz ZTFMCJMDWQFQEP-XFFZJAGNSA-N -1 1 383.267 2.758 50 30 GFEAMM COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1OC ZINC000048520676 654708500 /nfs/dbraw/zinc/70/85/00/654708500.db2.gz OSXMOBAGBJLNIR-AWFCHZOYSA-N -1 1 395.205 2.695 50 30 GFEAMM COc1cccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)c1 ZINC000008744074 204286863 /nfs/dbraw/zinc/28/68/63/204286863.db2.gz DTSHOGNPRXMURF-MRXNPFEDSA-N -1 1 377.356 2.861 50 30 GFEAMM N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2Br)c1 ZINC000097150723 206124510 /nfs/dbraw/zinc/12/45/10/206124510.db2.gz NLIDJQQBOSZQJH-UHFFFAOYSA-N -1 1 381.207 2.820 50 30 GFEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccn2)s1 ZINC000102745849 526354425 /nfs/dbraw/zinc/35/44/25/526354425.db2.gz RGWWIGLMETZZKL-MNWMYKRDSA-N -1 1 384.442 2.929 50 30 GFEAMM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OCC ZINC000004593061 570939145 /nfs/dbraw/zinc/93/91/45/570939145.db2.gz VLDPVPUCONYCIN-YRNVUSSQSA-N -1 1 380.853 2.560 50 30 GFEAMM CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)[O-])cc2)[C@H]1c1cccc(F)c1 ZINC000004576391 204053968 /nfs/dbraw/zinc/05/39/68/204053968.db2.gz MZLCNFNXQCSNKF-SFHVURJKSA-N -1 1 385.347 2.778 50 30 GFEAMM Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)c1cnc(C(C)(C)C)[n-]c1=O ZINC000082147288 205387235 /nfs/dbraw/zinc/38/72/35/205387235.db2.gz VCPHFBPOZBSOOT-UHFFFAOYSA-N -1 1 377.448 2.701 50 30 GFEAMM CCCCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000102932846 519966595 /nfs/dbraw/zinc/96/65/95/519966595.db2.gz UPGNILKKIPBGTD-UHFFFAOYSA-N -1 1 384.498 2.712 50 30 GFEAMM CN1Cc2cc([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)ccc2NC1=O ZINC000187065653 552405878 /nfs/dbraw/zinc/40/58/78/552405878.db2.gz NNRXDWUGXJASAE-UHFFFAOYSA-N -1 1 376.825 2.990 50 30 GFEAMM COc1ccc([O-])c(C(=O)c2cnn(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)c2)c1 ZINC000014198914 570295898 /nfs/dbraw/zinc/29/58/98/570295898.db2.gz WPTKQTVYUOPPGT-CYBMUJFWSA-N -1 1 391.383 2.808 50 30 GFEAMM COC(=O)[C@H]([N-]S(=O)(=O)c1ccc(F)c(C#N)c1)c1c(C)cccc1C ZINC000170598311 570856531 /nfs/dbraw/zinc/85/65/31/570856531.db2.gz YPBOOCKKZZKGPE-QGZVFWFLSA-N -1 1 376.409 2.507 50 30 GFEAMM CCOc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2[O-])cc1 ZINC000009087193 204298819 /nfs/dbraw/zinc/29/88/19/204298819.db2.gz KRBSQFBPWSLJBD-JLHYYAGUSA-N -1 1 378.384 2.526 50 30 GFEAMM N#Cc1nc2nc(SCC(=O)c3ccc(Br)cc3)[n-]c(N)c-2n1 ZINC000012322713 204397417 /nfs/dbraw/zinc/39/74/17/204397417.db2.gz ZKKIGZLLZHUGSK-UHFFFAOYSA-N -1 1 389.238 2.544 50 30 GFEAMM N#Cc1nc2c([n-]1)nc(SCC(=O)c1ccc(Br)cc1)nc2N ZINC000012322713 204397422 /nfs/dbraw/zinc/39/74/22/204397422.db2.gz ZKKIGZLLZHUGSK-UHFFFAOYSA-N -1 1 389.238 2.544 50 30 GFEAMM N#Cc1nc2nc(SCC(=O)c3ccc(Br)cc3)nc(N)c2[n-]1 ZINC000012322713 204397425 /nfs/dbraw/zinc/39/74/25/204397425.db2.gz ZKKIGZLLZHUGSK-UHFFFAOYSA-N -1 1 389.238 2.544 50 30 GFEAMM CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036357787 519591405 /nfs/dbraw/zinc/59/14/05/519591405.db2.gz LYOLNKNRTODCLC-SFHVURJKSA-N -1 1 386.452 2.702 50 30 GFEAMM COc1ccc(-c2cc(C#N)c(C(=N)Nc3ccncc3)c(=O)[n-]2)cc1OC ZINC000035325243 570336604 /nfs/dbraw/zinc/33/66/04/570336604.db2.gz SMKFIDNYDWVSTK-UHFFFAOYSA-N -1 1 375.388 2.775 50 30 GFEAMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000000959824 570739592 /nfs/dbraw/zinc/73/95/92/570739592.db2.gz VDJWXMHOALKWJW-ZDUSSCGKSA-N -1 1 384.417 2.965 50 30 GFEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[N-]C1=S ZINC000005061554 571043305 /nfs/dbraw/zinc/04/33/05/571043305.db2.gz SYJUXUWPOOWHCN-UVTDQMKNSA-N -1 1 383.385 2.668 50 30 GFEAMM Cc1nn(C)c(C)c1CC(=O)[C@@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000047362256 230933531 /nfs/dbraw/zinc/93/35/31/230933531.db2.gz GUPXBTVKKCMJMV-CQSZACIVSA-N -1 1 395.488 2.633 50 30 GFEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000006420435 204178287 /nfs/dbraw/zinc/17/82/87/204178287.db2.gz RKLTZKUBBBYRBV-CYBMUJFWSA-N -1 1 384.417 2.965 50 30 GFEAMM C=CCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc(OC)c(OC)c2)C1 ZINC000020259065 570283424 /nfs/dbraw/zinc/28/34/24/570283424.db2.gz AZQRVALXIPUIRL-UHFFFAOYSA-N -1 1 388.493 2.537 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(OC)c1OCC)CC(=O)N2 ZINC000086057969 570732737 /nfs/dbraw/zinc/73/27/37/570732737.db2.gz KACPEBNVBWHNKH-GFCCVEGCSA-N -1 1 387.461 2.929 50 30 GFEAMM C=CCn1cc(Br)c([N-]S(=O)(=O)c2ccc(C#N)cc2C)n1 ZINC000095995720 655030336 /nfs/dbraw/zinc/03/03/36/655030336.db2.gz TYVDPGLBZBLJJT-UHFFFAOYSA-N -1 1 381.255 2.813 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cc(C)cc(C)c1)CC(=O)N2 ZINC000046074470 571019542 /nfs/dbraw/zinc/01/95/42/571019542.db2.gz KSKRPFRSRTYZHH-CYBMUJFWSA-N -1 1 384.461 2.729 50 30 GFEAMM O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3nn[n-]n3)o2)c(Br)c1 ZINC000008377589 654483728 /nfs/dbraw/zinc/48/37/28/654483728.db2.gz AOXXCTVOTJPEQW-MKMNVTDBSA-N -1 1 378.146 2.576 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)c(OCC)c1)CC(=O)N2 ZINC000086057989 206297200 /nfs/dbraw/zinc/29/72/00/206297200.db2.gz IWIVQDWWXPAOAI-GFCCVEGCSA-N -1 1 387.461 2.929 50 30 GFEAMM COc1ccc([O-])c(C(=O)c2cnn(C(=O)[C@H](C)Oc3ccc(C#N)cc3)c2)c1 ZINC000014198915 207015263 /nfs/dbraw/zinc/01/52/63/207015263.db2.gz WPTKQTVYUOPPGT-ZDUSSCGKSA-N -1 1 391.383 2.808 50 30 GFEAMM COc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1OC(F)F ZINC000023654337 207279625 /nfs/dbraw/zinc/27/96/25/207279625.db2.gz UWPSYRKAJHSUET-MBVDDHJVSA-N -1 1 382.315 2.533 50 30 GFEAMM COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000004576388 524112805 /nfs/dbraw/zinc/11/28/05/524112805.db2.gz BKQOPOZQZBZWGQ-LJQANCHMSA-N -1 1 397.383 2.648 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccccc1CC)CC(=O)N2 ZINC000046074462 571019839 /nfs/dbraw/zinc/01/98/39/571019839.db2.gz NNZVHIOHCCWVHP-LBPRGKRZSA-N -1 1 384.461 2.675 50 30 GFEAMM COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1OC ZINC000048520677 654708362 /nfs/dbraw/zinc/70/83/62/654708362.db2.gz OSXMOBAGBJLNIR-YIEVGGLXSA-N -1 1 395.205 2.695 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC)c1OCC)CC(=O)N2 ZINC000086057967 206296375 /nfs/dbraw/zinc/29/63/75/206296375.db2.gz KACPEBNVBWHNKH-LBPRGKRZSA-N -1 1 387.461 2.929 50 30 GFEAMM CCCCc1c(C)nc2[n-]c(N(Cc3cccc(C#N)c3)C(=O)CC)nn2c1=O ZINC000101878779 208398354 /nfs/dbraw/zinc/39/83/54/208398354.db2.gz SPRHQMYAPVOLDB-UHFFFAOYSA-N -1 1 392.463 2.884 50 30 GFEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@H]1c1cccnc1 ZINC000102741388 521754180 /nfs/dbraw/zinc/75/41/80/521754180.db2.gz IAQKXXNUCPAOIT-LFVOPCPISA-N -1 1 390.443 2.546 50 30 GFEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006786760 525382714 /nfs/dbraw/zinc/38/27/14/525382714.db2.gz ZMSCULNTWSCEKX-HQMFNGAOSA-N -1 1 395.411 2.982 50 30 GFEAMM CC(C)(C#N)c1ccc([C@@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)cc1 ZINC000095371937 518507142 /nfs/dbraw/zinc/50/71/42/518507142.db2.gz LIYLMTKAUBJRCR-FQEVSTJZSA-N -1 1 378.476 2.826 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Cl)cc1)CC(=O)N2 ZINC000046074425 571019690 /nfs/dbraw/zinc/01/96/90/571019690.db2.gz IQRFIEXYQCATSW-LLVKDONJSA-N -1 1 390.852 2.766 50 30 GFEAMM C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)[N-]C1=S ZINC000013546408 518832467 /nfs/dbraw/zinc/83/24/67/518832467.db2.gz AZEKNKLBSDLZJZ-GDNBJRDFSA-N -1 1 397.412 2.976 50 30 GFEAMM COc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ncccn2)cc1 ZINC000001480925 570242906 /nfs/dbraw/zinc/24/29/06/570242906.db2.gz ZXFMOMORCJXBPO-MRXNPFEDSA-N -1 1 377.356 2.861 50 30 GFEAMM Cc1ccc(S(=O)([O-])=NC(=O)Nc2nc(CN3CCCC3)cs2)cc1 ZINC000023805609 570372754 /nfs/dbraw/zinc/37/27/54/570372754.db2.gz MJFRFJPPLALGKV-UHFFFAOYSA-N -1 1 380.495 2.762 50 30 GFEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2nc(CN3CCCC3)cs2)cc1 ZINC000023805609 570372759 /nfs/dbraw/zinc/37/27/59/570372759.db2.gz MJFRFJPPLALGKV-UHFFFAOYSA-N -1 1 380.495 2.762 50 30 GFEAMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(F)(F)F)c2)c1 ZINC000012651917 570947323 /nfs/dbraw/zinc/94/73/23/570947323.db2.gz JEPYBLUFJCKJSI-UHFFFAOYSA-N -1 1 383.351 2.651 50 30 GFEAMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C(=O)[N-]C1=S ZINC000001175789 206249055 /nfs/dbraw/zinc/24/90/55/206249055.db2.gz VWGYTNSEJWKGOV-LDADJPATSA-N -1 1 395.484 2.915 50 30 GFEAMM O=[N+]([O-])c1cc2c(cc1C=N[N-]c1nnc3c4ccccc4[nH]c3n1)OCO2 ZINC000015016962 527341685 /nfs/dbraw/zinc/34/16/85/527341685.db2.gz RIXLIGCUBCRBMW-CNHKJKLMSA-N -1 1 377.320 2.589 50 30 GFEAMM COc1ccc(C(C)=NNc2nnc(SCC(=O)OC(C)C)[n-]2)c(OC)c1 ZINC000020549777 570267455 /nfs/dbraw/zinc/26/74/55/570267455.db2.gz WFFJFBOHUIEOJD-YBFXNURJSA-N -1 1 393.469 2.702 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(C)c(C)c1)CC(=O)N2 ZINC000046075650 571019779 /nfs/dbraw/zinc/01/97/79/571019779.db2.gz UOSMWIJHBNNGPI-ZDUSSCGKSA-N -1 1 384.461 2.729 50 30 GFEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000000959861 570739703 /nfs/dbraw/zinc/73/97/03/570739703.db2.gz NFDFMOQKJUYDCZ-CQSZACIVSA-N -1 1 383.429 2.785 50 30 GFEAMM CCOc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O ZINC000003582322 654442617 /nfs/dbraw/zinc/44/26/17/654442617.db2.gz XBKCXCSUIVZDQO-RGDDUWESSA-N -1 1 395.205 2.782 50 30 GFEAMM CCOc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O ZINC000003582333 654442898 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50 30 GFEAMM COc1cc(Br)c(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1OC ZINC000003582366 654442879 /nfs/dbraw/zinc/44/28/79/654442879.db2.gz OSXMOBAGBJLNIR-APHBUQMISA-N -1 1 395.205 2.695 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccncc1)C(C(=O)OCC)=C(C)N2 ZINC000004292289 209136976 /nfs/dbraw/zinc/13/69/76/209136976.db2.gz XPHRINMJAKVZPL-CQSZACIVSA-N -1 1 384.461 2.838 50 30 GFEAMM N#Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2N2CCOCC2)cc1 ZINC000003358411 551092855 /nfs/dbraw/zinc/09/28/55/551092855.db2.gz SBTJONSKNLTINF-UHFFFAOYSA-N -1 1 377.853 2.849 50 30 GFEAMM Cc1cc(=O)[n-]c(NN=C2c3ccccc3N(Cc3ccc(F)cc3)C2=O)n1 ZINC000004589310 570924173 /nfs/dbraw/zinc/92/41/73/570924173.db2.gz YBTHUUZFQMSXQK-MOHJPFBDSA-N -1 1 377.379 2.580 50 30 GFEAMM CCOc1cc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc(Br)c1O ZINC000105640217 655096600 /nfs/dbraw/zinc/09/66/00/655096600.db2.gz XBKCXCSUIVZDQO-XVWMLYKFSA-N -1 1 395.205 2.782 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)c(OCC)c1)CC(=O)N2 ZINC000086057986 209233883 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CCCCc1c(C)nc2[n-]c(N(Cc3ccc(C#N)cc3)C(=O)CC)nn2c1=O ZINC000101878714 570837919 /nfs/dbraw/zinc/83/79/19/570837919.db2.gz DJIIPMCFXZUVQQ-UHFFFAOYSA-N -1 1 392.463 2.884 50 30 GFEAMM COC(=O)N1CCc2c(C#N)c([N-]C(=O)c3ccc([N+](=O)[O-])s3)sc2C1 ZINC000009446671 212189472 /nfs/dbraw/zinc/18/94/72/212189472.db2.gz KJPHBJYPCFCNLU-UHFFFAOYSA-N -1 1 392.418 2.966 50 30 GFEAMM Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000019939414 526021173 /nfs/dbraw/zinc/02/11/73/526021173.db2.gz MXMYOQKMODGLPP-QGZVFWFLSA-N -1 1 396.355 2.566 50 30 GFEAMM O=C(/C=C/N1CCN(/C=C/C(=O)c2ccccc2O)CC1)c1ccccc1[O-] ZINC000071769632 527597422 /nfs/dbraw/zinc/59/74/22/527597422.db2.gz SPRMQRGIDPGRNZ-WGDLNXRISA-N -1 1 378.428 2.808 50 30 GFEAMM COc1ccc([N+](=O)[O-])cc1N=NC(=C(C)[O-])S(=O)(=O)c1ccc(C)cc1 ZINC000004567355 570384971 /nfs/dbraw/zinc/38/49/71/570384971.db2.gz WOVMNBMMRLHKDL-ZPHPHTNESA-N -1 1 391.405 2.700 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cc(C)cc(C)c1)CC(=O)N2 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KXQCVOGMLZUWRF-MBTVCVBTSA-N -1 1 383.429 2.662 50 30 GFEAMM O=C([O-])CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O ZINC000004802322 551095132 /nfs/dbraw/zinc/09/51/32/551095132.db2.gz LQKKHYXHUOXDQE-NACCWKTGSA-N -1 1 377.809 2.996 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccccc1Cl)CC(=O)N2 ZINC000046074414 571019866 /nfs/dbraw/zinc/01/98/66/571019866.db2.gz YFAWZWUFGWYJJS-SECBINFHSA-N -1 1 390.852 2.766 50 30 GFEAMM COCc1cc(=O)[n-]c(NC(=NC(=O)c2ccccc2)Nc2ccccc2C)n1 ZINC000018210459 221390262 /nfs/dbraw/zinc/39/02/62/221390262.db2.gz RBHNILHCPCIRFK-UHFFFAOYSA-N -1 1 391.431 2.945 50 30 GFEAMM COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)C1=C([O-])C(=O)c2ccccc2C1=O ZINC000217684491 533615130 /nfs/dbraw/zinc/61/51/30/533615130.db2.gz BMVNTLAQDOGYMJ-HNNXBMFYSA-N -1 1 394.379 2.996 50 30 GFEAMM CN(C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@@H]1c1cccnc1 ZINC000102741391 521756415 /nfs/dbraw/zinc/75/64/15/521756415.db2.gz IAQKXXNUCPAOIT-WOOAAIBNSA-N -1 1 390.443 2.546 50 30 GFEAMM O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001179135 570254876 /nfs/dbraw/zinc/25/48/76/570254876.db2.gz XUXJUHUVLJAMKH-QGZVFWFLSA-N -1 1 396.355 2.648 50 30 GFEAMM [O-]c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl ZINC000004655989 570808394 /nfs/dbraw/zinc/80/83/94/570808394.db2.gz ATBMBLVKBMMIDX-UDWIEESQSA-N -1 1 387.875 2.877 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC)c(OC)c1)CC(=O)N2 ZINC000006748274 212083159 /nfs/dbraw/zinc/08/31/59/212083159.db2.gz BABKOFIRKCSUSD-GFCCVEGCSA-N -1 1 387.461 2.929 50 30 GFEAMM COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)C(=O)C(=O)N1CCC(=O)[O-] ZINC000019904159 524747765 /nfs/dbraw/zinc/74/77/65/524747765.db2.gz HDJKZMOLQAKXJK-GOSISDBHSA-N -1 1 381.384 2.748 50 30 GFEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC)c(OC)c1)CC(=O)N2 ZINC000006748273 212082236 /nfs/dbraw/zinc/08/22/36/212082236.db2.gz BABKOFIRKCSUSD-LBPRGKRZSA-N -1 1 387.461 2.929 50 30 GFEAMM C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013571304 221274640 /nfs/dbraw/zinc/27/46/40/221274640.db2.gz AOMRQLNHADKSRH-MRVPVSSYSA-N -1 1 375.479 2.696 50 30 GFEAMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2N2CCOCC2)c1 ZINC000014097834 221299054 /nfs/dbraw/zinc/29/90/54/221299054.db2.gz LHVZLEPXLOJWSU-UHFFFAOYSA-N -1 1 377.853 2.849 50 30 GFEAMM O=C([O-])CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017146759 221379479 /nfs/dbraw/zinc/37/94/79/221379479.db2.gz FQJLFIRNGAZTKN-QGZVFWFLSA-N -1 1 396.355 2.648 50 30 GFEAMM CCCc1cc(=O)[n-]c(NN=Cc2cc(Br)c(O)c(OC)c2)n1 ZINC000003946824 521344537 /nfs/dbraw/zinc/34/45/37/521344537.db2.gz WZKRIOPVTHOROM-CAOOACKPSA-N -1 1 381.230 2.645 50 30 GFEAMM COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000004576389 524174041 /nfs/dbraw/zinc/17/40/41/524174041.db2.gz BKQOPOZQZBZWGQ-IBGZPJMESA-N -1 1 397.383 2.648 50 30 GFEAMM O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)Nc1cc(F)ccc1F ZINC000006334014 527048978 /nfs/dbraw/zinc/04/89/78/527048978.db2.gz ZNZLQVKDRAOHPA-CNHKJKLMSA-N -1 1 378.364 2.853 50 30 GFEAMM