smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCN(C)CC2)cc1 ZINC000039949074 524690358 /nfs/dbraw/zinc/69/03/58/524690358.db2.gz LHXDJXXIDAXLTH-UHFFFAOYSA-N -1 3 433.490 2.898 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 ZINC000032885692 556510259 /nfs/dbraw/zinc/51/02/59/556510259.db2.gz IYEMKDZEXNMSGZ-CHWSQXEVSA-N -1 3 429.546 2.500 50 30 IFEAHM C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2cc(C)on2)c1 ZINC000019637901 556836136 /nfs/dbraw/zinc/83/61/36/556836136.db2.gz NYJMXYKGZGDLPH-FYJGNVAPSA-N -1 3 443.441 2.846 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046074432 557030559 /nfs/dbraw/zinc/03/05/59/557030559.db2.gz HHKGPOYUJFPVIA-LLVKDONJSA-N -1 3 435.303 2.875 50 30 IFEAHM CCOC(=O)c1sc(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nc1[O-] ZINC000102860686 557401467 /nfs/dbraw/zinc/40/14/67/557401467.db2.gz AAEAAAJSWLQXAB-MRXNPFEDSA-N -1 3 435.527 2.626 50 30 IFEAHM CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000106681737 557531363 /nfs/dbraw/zinc/53/13/63/557531363.db2.gz GMOORMUSKDBYDI-ROUUACIJSA-N -1 3 425.432 2.983 50 30 IFEAHM C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1[O-] ZINC000006296666 562946615 /nfs/dbraw/zinc/94/66/15/562946615.db2.gz ZSSRLIZQGUAPPM-UHFFFAOYSA-N -1 3 441.509 2.668 50 30 IFEAHM C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1 ZINC000036240934 568981519 /nfs/dbraw/zinc/98/15/19/568981519.db2.gz KDSSGWPUASZVKU-GTNSWQLSSA-N -1 3 443.308 2.636 50 30 IFEAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCc1cccc(C#N)c1 ZINC000040119067 569489360 /nfs/dbraw/zinc/48/93/60/569489360.db2.gz ILXCCZJLVFOKHJ-KRWDZBQOSA-N -1 3 430.511 2.609 50 30 IFEAHM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCN(C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000009183544 569509851 /nfs/dbraw/zinc/50/98/51/569509851.db2.gz TXXXMVRPFZJLNF-UHFFFAOYSA-N -1 3 433.490 2.898 50 30 IFEAHM COc1ccc(C(=O)CSc2nnc([N-][NH+]=Cc3c(C)nn(C)c3C)[n-]2)cc1OC ZINC000020294198 557006241 /nfs/dbraw/zinc/00/62/41/557006241.db2.gz HAFBZSISEUADRY-AWQFTUOYSA-N -1 3 429.506 2.593 50 30 IFEAHM COc1ccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(C)c3C)[n-]2)cc1OC ZINC000020294198 557006243 /nfs/dbraw/zinc/00/62/43/557006243.db2.gz HAFBZSISEUADRY-AWQFTUOYSA-N -1 3 429.506 2.593 50 30 IFEAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000010022156 569299215 /nfs/dbraw/zinc/29/92/15/569299215.db2.gz NWZXVKNOQWFICJ-CMDGGOBGSA-N -1 3 447.900 2.592 50 30 IFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c([O-])c1 ZINC000020309837 569359804 /nfs/dbraw/zinc/35/98/04/569359804.db2.gz QDAORIXMCJGXMG-NRFANRHFSA-N -1 3 440.496 2.939 50 30 IFEAHM N#Cc1c([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)cs2)sc2c1CCCC2 ZINC000002902459 569424491 /nfs/dbraw/zinc/42/44/91/569424491.db2.gz DFWFMBASKNEAMM-UHFFFAOYSA-N -1 3 437.568 2.833 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C1CC1 ZINC000039978724 569482187 /nfs/dbraw/zinc/48/21/87/569482187.db2.gz INZNBIVWEFLQNO-CYBMUJFWSA-N -1 3 427.423 2.529 50 30 IFEAHM CCCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc21 ZINC000040051068 521614768 /nfs/dbraw/zinc/61/47/68/521614768.db2.gz RTUUBLKDJQZWJH-UHFFFAOYSA-N -1 3 425.448 2.542 50 30 IFEAHM COC(=O)c1sccc1S(=O)(=O)[N-]CC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610486 522450991 /nfs/dbraw/zinc/45/09/91/522450991.db2.gz HJUWOWGRFSHFKR-UHFFFAOYSA-N -1 3 433.429 2.914 50 30 IFEAHM COc1ccc(/C=C2\Oc3c(cc(CN[C@@H]4CCS(=O)(=O)C4)c([O-])c3C)C2=O)cc1 ZINC000057312228 523423579 /nfs/dbraw/zinc/42/35/79/523423579.db2.gz SFDGWHJEXAKQJT-OSSOMXAKSA-N -1 3 429.494 2.602 50 30 IFEAHM CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCCC3)c([O-])c2c1 ZINC000004396683 556416139 /nfs/dbraw/zinc/41/61/39/556416139.db2.gz NNKSNOPKGLLSGL-UHFFFAOYSA-N -1 3 430.530 2.515 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 ZINC000032885694 556510250 /nfs/dbraw/zinc/51/02/50/556510250.db2.gz IYEMKDZEXNMSGZ-STQMWFEESA-N -1 3 429.546 2.500 50 30 IFEAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl ZINC000008851113 556850021 /nfs/dbraw/zinc/85/00/21/556850021.db2.gz WAFVCOCXBRCICZ-CQSZACIVSA-N -1 3 449.916 2.740 50 30 IFEAHM C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[n-]2)s1 ZINC000020161162 556993631 /nfs/dbraw/zinc/99/36/31/556993631.db2.gz REBDHICHIXKMAP-CAOOACKPSA-N -1 3 448.559 2.817 50 30 IFEAHM CC(=O)Nc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(O)cc3)[n-]2)c1 ZINC000020310203 557007425 /nfs/dbraw/zinc/00/74/25/557007425.db2.gz XYKCKIPMLVCEGU-KEBDBYFISA-N -1 3 425.474 2.646 50 30 IFEAHM CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[n-]2)c1 ZINC000020310203 557007427 /nfs/dbraw/zinc/00/74/27/557007427.db2.gz XYKCKIPMLVCEGU-KEBDBYFISA-N -1 3 425.474 2.646 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046074429 557030696 /nfs/dbraw/zinc/03/06/96/557030696.db2.gz NYWGZEVRTYUJOM-SECBINFHSA-N -1 3 435.303 2.875 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000100326830 557399632 /nfs/dbraw/zinc/39/96/32/557399632.db2.gz ZRFQVLCSKNLVJP-SFHLNBCPSA-N -1 3 435.439 2.865 50 30 IFEAHM CC(=NCCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000110987709 557528053 /nfs/dbraw/zinc/52/80/53/557528053.db2.gz UAUAROVLVYUYIA-FMCGGJTJSA-N -1 3 439.463 2.935 50 30 IFEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018283802 560094346 /nfs/dbraw/zinc/09/43/46/560094346.db2.gz SRNHKDNMPLHNHG-HNNXBMFYSA-N -1 3 427.457 2.702 50 30 biogenic,in-vitro IFEAHM CNC(=O)N([O-])[C@@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951469 562966265 /nfs/dbraw/zinc/96/62/65/562966265.db2.gz VZMLHRHMLYUXOR-MIUNIBSDSA-N -1 3 433.353 2.958 50 30 IFEAHM C=CCCOc1cccc(-c2nnc(CCC(=O)NCCN3CCCCC3)c(=O)[n-]2)c1 ZINC000034765856 568867267 /nfs/dbraw/zinc/86/72/67/568867267.db2.gz FPXLLAOXSWSSIA-UHFFFAOYSA-N -1 3 425.533 2.734 50 30 IFEAHM C[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1 ZINC000036240938 568981537 /nfs/dbraw/zinc/98/15/37/568981537.db2.gz KDSSGWPUASZVKU-APPDUMDISA-N -1 3 443.308 2.636 50 30 IFEAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1 ZINC000036240936 568981545 /nfs/dbraw/zinc/98/15/45/568981545.db2.gz KDSSGWPUASZVKU-DIFFPNOSSA-N -1 3 443.308 2.636 50 30 IFEAHM COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309776 569359934 /nfs/dbraw/zinc/35/99/34/569359934.db2.gz PVNUFXLWTGBNHA-NRFANRHFSA-N -1 3 440.496 2.939 50 30 IFEAHM Cc1cc(S(=O)(=O)[N-]CC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl ZINC000090743999 525403715 /nfs/dbraw/zinc/40/37/15/525403715.db2.gz XQLXURHEURODAF-UHFFFAOYSA-N -1 3 427.309 2.761 50 30 IFEAHM O=C(C=Cc1ccccc1)Cc1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O ZINC000005399696 556050813 /nfs/dbraw/zinc/05/08/13/556050813.db2.gz ZQYLIVXSAVZSMJ-IZZDOVSWSA-N -1 3 449.858 2.935 50 30 IFEAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)NCC#Cc1cccc(F)c1 ZINC000242048064 556682408 /nfs/dbraw/zinc/68/24/08/556682408.db2.gz VSIWZIMDDRYQNX-UHFFFAOYSA-N -1 3 428.407 2.681 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074435 557030741 /nfs/dbraw/zinc/03/07/41/557030741.db2.gz USPZACHAZYEORY-LLVKDONJSA-N -1 3 435.303 2.875 50 30 IFEAHM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000100428045 557403109 /nfs/dbraw/zinc/40/31/09/557403109.db2.gz PYRCWFPWOTZTKM-YDJIHCHBSA-N -1 3 434.473 2.960 50 30 IFEAHM COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309736 569359894 /nfs/dbraw/zinc/35/98/94/569359894.db2.gz ZXBJIAJUZSWRIU-NRFANRHFSA-N -1 3 440.496 2.939 50 30 IFEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c([O-])c1 ZINC000020309834 569359905 /nfs/dbraw/zinc/35/99/05/569359905.db2.gz QDAORIXMCJGXMG-OAQYLSRUSA-N -1 3 440.496 2.939 50 30 IFEAHM N#Cc1cccnc1N1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000070922585 569563421 /nfs/dbraw/zinc/56/34/21/569563421.db2.gz YVFINKSAZJNKEK-UHFFFAOYSA-N -1 3 441.376 2.972 50 30 IFEAHM C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[n-]1)CC(C)C ZINC000036207339 518996522 /nfs/dbraw/zinc/99/65/22/518996522.db2.gz NNYQEMPZLDPHPW-MRXNPFEDSA-N -1 3 449.573 2.657 50 30 IFEAHM CCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000048523127 520333731 /nfs/dbraw/zinc/33/37/31/520333731.db2.gz DBTJTCGBKVYHBF-JMIUGGIZSA-N -1 3 449.309 2.528 50 30 IFEAHM COc1ccc(/C=C2\Oc3c(cc(CN[C@H]4CCS(=O)(=O)C4)c([O-])c3C)C2=O)cc1 ZINC000057312230 523422204 /nfs/dbraw/zinc/42/22/04/523422204.db2.gz SFDGWHJEXAKQJT-SCPBCGJWSA-N -1 3 429.494 2.602 50 30 IFEAHM COc1ccc(/C=N\N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000013151572 523458456 /nfs/dbraw/zinc/45/84/56/523458456.db2.gz OVDZYPQEKHJBIV-GOFMHPDUSA-N -1 3 429.454 2.723 50 30 IFEAHM C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072403629 525030468 /nfs/dbraw/zinc/03/04/68/525030468.db2.gz JVVMZUCLBOKXHC-JTQLQIEISA-N -1 3 445.833 2.985 50 30 IFEAHM C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072403629 525030477 /nfs/dbraw/zinc/03/04/77/525030477.db2.gz JVVMZUCLBOKXHC-JTQLQIEISA-N -1 3 445.833 2.985 50 30 IFEAHM CCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000006149705 556078327 /nfs/dbraw/zinc/07/83/27/556078327.db2.gz DBTJTCGBKVYHBF-KEBDBYFISA-N -1 3 449.309 2.528 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046074427 557030735 /nfs/dbraw/zinc/03/07/35/557030735.db2.gz NYWGZEVRTYUJOM-VIFPVBQESA-N -1 3 435.303 2.875 50 30 IFEAHM COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(I)c1[O-] ZINC000018195931 557247974 /nfs/dbraw/zinc/24/79/74/557247974.db2.gz FTHPFDGDFZZNRN-CQSZACIVSA-N -1 3 438.225 2.619 50 30 IFEAHM COc1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006142261 568845410 /nfs/dbraw/zinc/84/54/10/568845410.db2.gz OVDZYPQEKHJBIV-QCLDNOJVSA-N -1 3 429.454 2.723 50 30 IFEAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(C#N)ccc2Cl)c(OC)c1 ZINC000095976693 569377603 /nfs/dbraw/zinc/37/76/03/569377603.db2.gz KELKOYWYFOCNKM-UHFFFAOYSA-N -1 3 429.907 2.783 50 30 IFEAHM CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C#N)ccc2Cl)c(OC)c1 ZINC000095976693 569377604 /nfs/dbraw/zinc/37/76/04/569377604.db2.gz KELKOYWYFOCNKM-UHFFFAOYSA-N -1 3 429.907 2.783 50 30 IFEAHM CN1OC[C@@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccc(C#N)cc1 ZINC000096281763 569390025 /nfs/dbraw/zinc/39/00/25/569390025.db2.gz GMOORMUSKDBYDI-QZTJIDSGSA-N -1 3 425.432 2.983 50 30 IFEAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCc1cccc(C#N)c1 ZINC000040119068 569489345 /nfs/dbraw/zinc/48/93/45/569489345.db2.gz ILXCCZJLVFOKHJ-QGZVFWFLSA-N -1 3 430.511 2.609 50 30 IFEAHM CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC000012923419 520431190 /nfs/dbraw/zinc/43/11/90/520431190.db2.gz QEMLASBANXKWOW-UHFFFAOYSA-N -1 3 444.557 2.855 50 30 IFEAHM COc1ccc(/C=N\N=C2/SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000013658742 523457432 /nfs/dbraw/zinc/45/74/32/523457432.db2.gz OVDZYPQEKHJBIV-WBILTGGHSA-N -1 3 429.454 2.723 50 30 IFEAHM O=C(CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1)N[O-] ZINC000020665158 526476100 /nfs/dbraw/zinc/47/61/00/526476100.db2.gz OZIYVNNFWWJCBY-UHFFFAOYSA-N -1 3 431.283 2.675 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000001383298 555693389 /nfs/dbraw/zinc/69/33/89/555693389.db2.gz ZRFQVLCSKNLVJP-ZVDOUQERSA-N -1 3 435.439 2.865 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046074431 557030680 /nfs/dbraw/zinc/03/06/80/557030680.db2.gz HHKGPOYUJFPVIA-NSHDSACASA-N -1 3 435.303 2.875 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1 ZINC000058050185 569445912 /nfs/dbraw/zinc/44/59/12/569445912.db2.gz CWGCLTOANQTTLA-UHFFFAOYSA-N -1 3 433.556 2.967 50 30 IFEAHM CC(=O)OC[C@H](C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O ZINC000095913324 291340349 /nfs/dbraw/zinc/34/03/49/291340349.db2.gz OQMXWVLDSYRANX-XGTKMZAKSA-N -1 3 448.512 2.585 50 30 biogenic,in-vitro IFEAHM CC(=O)OC[C@H](C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000095913324 291340352 /nfs/dbraw/zinc/34/03/52/291340352.db2.gz OQMXWVLDSYRANX-XGTKMZAKSA-N -1 3 448.512 2.585 50 30 biogenic,in-vitro IFEAHM CC(=NCCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095108918 518457617 /nfs/dbraw/zinc/45/76/17/518457617.db2.gz UAUAROVLVYUYIA-FSJBWODESA-N -1 3 439.463 2.935 50 30 IFEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)ccc1F ZINC000040072554 518954521 /nfs/dbraw/zinc/95/45/21/518954521.db2.gz WNOHDSJPNXUENN-UHFFFAOYSA-N -1 3 435.408 2.836 50 30 IFEAHM O=C([N-]c1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1cccc([N+](=O)[O-])c1 ZINC000020486225 527383613 /nfs/dbraw/zinc/38/36/13/527383613.db2.gz AEFYITMGRWOAJV-UHFFFAOYSA-N -1 3 431.455 2.834 50 30 IFEAHM O=C(CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072401852 527468557 /nfs/dbraw/zinc/46/85/57/527468557.db2.gz BYUOMZVKPCZSGE-UHFFFAOYSA-N -1 3 431.806 2.597 50 30 IFEAHM O=C(CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072401852 527468560 /nfs/dbraw/zinc/46/85/60/527468560.db2.gz BYUOMZVKPCZSGE-UHFFFAOYSA-N -1 3 431.806 2.597 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000100326827 557399546 /nfs/dbraw/zinc/39/95/46/557399546.db2.gz ZRFQVLCSKNLVJP-QKNQBKEWSA-N -1 3 435.439 2.865 50 30 IFEAHM CNC(=O)N([O-])[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951470 562966228 /nfs/dbraw/zinc/96/62/28/562966228.db2.gz VZMLHRHMLYUXOR-RGOWCBCBSA-N -1 3 433.353 2.958 50 30 IFEAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl ZINC000008851111 569479376 /nfs/dbraw/zinc/47/93/76/569479376.db2.gz WAFVCOCXBRCICZ-AWEZNQCLSA-N -1 3 449.916 2.740 50 30 IFEAHM COC[C@](C)(C#N)[N-]S(=O)(=O)c1cc(Br)c(C)cc1Br ZINC000089570259 522874496 /nfs/dbraw/zinc/87/44/96/522874496.db2.gz AUIYNHSMWBCCGX-LBPRGKRZSA-N -1 3 426.130 2.727 50 30 IFEAHM O=S(=O)([N-]CC#CCN1CCc2ccccc2C1)c1ccc(Br)s1 ZINC000077197681 527209453 /nfs/dbraw/zinc/20/94/53/527209453.db2.gz SSWUQPJXPSTPBZ-UHFFFAOYSA-N -1 3 425.373 2.851 50 30 IFEAHM COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1[O-] ZINC000001216943 555684251 /nfs/dbraw/zinc/68/42/51/555684251.db2.gz NSWQPHBPTKKAEU-RQZCQDPDSA-N -1 3 446.266 2.626 50 30 IFEAHM N#CCCc1c(=O)[n-]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1 ZINC000010385524 556333798 /nfs/dbraw/zinc/33/37/98/556333798.db2.gz CRXZEBINMFUECN-UHFFFAOYSA-N -1 3 443.507 2.944 50 30 IFEAHM Cn1cccc1Cc1nnc(SCC(=O)N[O-])n1-c1ccc(OC(F)(F)F)cc1 ZINC000009829542 556727046 /nfs/dbraw/zinc/72/70/46/556727046.db2.gz CABSLDQXKAIAOI-UHFFFAOYSA-N -1 3 427.408 2.693 50 30 IFEAHM COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018200540 557249017 /nfs/dbraw/zinc/24/90/17/557249017.db2.gz XKFCQPIDEJKFGJ-APPDUMDISA-N -1 3 437.477 2.797 50 30 IFEAHM N#Cc1cc(S(=O)(=O)[N-]c2ccccc2CN2CCC[C@H](C(N)=O)C2)ccc1Cl ZINC000170617470 569147390 /nfs/dbraw/zinc/14/73/90/569147390.db2.gz LEKMGXGYOPTTPG-HNNXBMFYSA-N -1 3 432.933 2.710 50 30 IFEAHM COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3nnc(C(F)(F)F)[n-]3)CC2)c1 ZINC000040108691 522845109 /nfs/dbraw/zinc/84/51/09/522845109.db2.gz OGCUIXPORFPGNW-UHFFFAOYSA-N -1 3 427.383 2.981 50 30 IFEAHM COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3nc(C(F)(F)F)n[n-]3)CC2)c1 ZINC000040108691 522845114 /nfs/dbraw/zinc/84/51/14/522845114.db2.gz OGCUIXPORFPGNW-UHFFFAOYSA-N -1 3 427.383 2.981 50 30 IFEAHM COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1O ZINC000018200538 525276676 /nfs/dbraw/zinc/27/66/76/525276676.db2.gz XKFCQPIDEJKFGJ-DIFFPNOSSA-N -1 3 437.477 2.797 50 30 IFEAHM N#C[C@@]1([N-]S(=O)(=O)c2ccc(Br)cc2Br)CCSC1 ZINC000040692615 526502875 /nfs/dbraw/zinc/50/28/75/526502875.db2.gz RSHJCQFLAQJHDP-NSHDSACASA-N -1 3 426.155 2.889 50 30 IFEAHM N#C[C@]1([N-]S(=O)(=O)c2ccc(Br)cc2Br)CCSC1 ZINC000040692617 526515874 /nfs/dbraw/zinc/51/58/74/526515874.db2.gz RSHJCQFLAQJHDP-LLVKDONJSA-N -1 3 426.155 2.889 50 30 IFEAHM NC(=N[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(C(F)(F)F)cn1 ZINC000012369942 526800123 /nfs/dbraw/zinc/80/01/23/526800123.db2.gz LLIPISSQVCVEHS-UHFFFAOYSA-N -1 3 428.314 2.598 50 30 IFEAHM O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1nnc(C(F)(F)F)[n-]1 ZINC000072401591 527468220 /nfs/dbraw/zinc/46/82/20/527468220.db2.gz WGKIVBKLBQCULY-UHFFFAOYSA-N -1 3 431.806 2.597 50 30 IFEAHM O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1nc(C(F)(F)F)n[n-]1 ZINC000072401591 527468228 /nfs/dbraw/zinc/46/82/28/527468228.db2.gz WGKIVBKLBQCULY-UHFFFAOYSA-N -1 3 431.806 2.597 50 30 IFEAHM COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1[O-] ZINC000002733134 556135178 /nfs/dbraw/zinc/13/51/78/556135178.db2.gz MADUIIQNEZZDIA-UFWORHAWSA-N -1 3 447.477 2.663 50 30 IFEAHM COc1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(O)cc3)[n-]2)cc1OC ZINC000020259131 557004115 /nfs/dbraw/zinc/00/41/15/557004115.db2.gz CXVVDNGKZVXEMP-KEBDBYFISA-N -1 3 428.474 2.704 50 30 IFEAHM COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[n-]2)cc1OC ZINC000020259131 557004117 /nfs/dbraw/zinc/00/41/17/557004117.db2.gz CXVVDNGKZVXEMP-KEBDBYFISA-N -1 3 428.474 2.704 50 30 IFEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000004142138 560197170 /nfs/dbraw/zinc/19/71/70/560197170.db2.gz SRNHKDNMPLHNHG-OAHLLOKOSA-N -1 3 427.457 2.702 50 30 biogenic,in-vitro IFEAHM COC[C@@](C)(C#N)[N-]S(=O)(=O)c1cc(Br)c(C)cc1Br ZINC000089570257 522517752 /nfs/dbraw/zinc/51/77/52/522517752.db2.gz AUIYNHSMWBCCGX-GFCCVEGCSA-N -1 3 426.130 2.727 50 30 IFEAHM CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1[O-] ZINC000001126588 555641074 /nfs/dbraw/zinc/64/10/74/555641074.db2.gz RJVLMXVZSZJTNK-ZDUSSCGKSA-N -1 3 432.283 2.777 50 30 IFEAHM N#CCCN(/N=C/c1cc(Br)ccc1[O-])C1=NS(=O)(=O)c2ccccc21 ZINC000002969855 555869118 /nfs/dbraw/zinc/86/91/18/555869118.db2.gz JJDYCNQTIZCCTE-RGVLZGJSSA-N -1 3 433.287 2.853 50 30 IFEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2ccc(OC(=O)c3ccco3)cc2)c1 ZINC000032575720 556381527 /nfs/dbraw/zinc/38/15/27/556381527.db2.gz PYOIHDCMFKOCHJ-BKUYFWCQSA-N -1 3 430.438 2.828 50 30 IFEAHM COc1ccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1O ZINC000018200537 557248936 /nfs/dbraw/zinc/24/89/36/557248936.db2.gz XKFCQPIDEJKFGJ-PIGZYNQJSA-N -1 3 437.477 2.797 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@H](c2ccccn2)N1 ZINC000100326824 557257762 /nfs/dbraw/zinc/25/77/62/557257762.db2.gz ZRFQVLCSKNLVJP-SBHAEUEKSA-N -1 3 435.439 2.865 50 30 IFEAHM CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccc(C#N)cc1 ZINC000106681739 557531386 /nfs/dbraw/zinc/53/13/86/557531386.db2.gz GMOORMUSKDBYDI-ZWKOTPCHSA-N -1 3 425.432 2.983 50 30 IFEAHM O=C(N=C1C=CC(=C([O-])Nc2nc3ccccc3s2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334157975 568750948 /nfs/dbraw/zinc/75/09/48/568750948.db2.gz DCENNZSWFYRMEG-CQSZACIVSA-N -1 3 430.511 2.942 50 30 IFEAHM C=CCn1c(SC(=C(C)[O-])C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N ZINC000001034601 568832671 /nfs/dbraw/zinc/83/26/71/568832671.db2.gz JEMNUJQURGNTGP-MRXNPFEDSA-N -1 3 426.502 2.512 50 30 IFEAHM C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1[O-] ZINC000006181227 568868060 /nfs/dbraw/zinc/86/80/60/568868060.db2.gz XQOYHPASOPDJED-UHFFFAOYSA-N -1 3 431.901 2.922 50 30 IFEAHM C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1[O-] ZINC000089420763 568924305 /nfs/dbraw/zinc/92/43/05/568924305.db2.gz ZFQKDBYOMHKZPP-UHFFFAOYSA-N -1 3 447.513 2.544 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1 ZINC000039978723 569482212 /nfs/dbraw/zinc/48/22/12/569482212.db2.gz INZNBIVWEFLQNO-ZDUSSCGKSA-N -1 3 427.423 2.529 50 30 IFEAHM C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[n-]1)CC(C)C ZINC000036207338 123243656 /nfs/dbraw/zinc/24/36/56/123243656.db2.gz NNYQEMPZLDPHPW-INIZCTEOSA-N -1 3 449.573 2.657 50 30 IFEAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@](C)(C#N)C2CCCCC2)c(OC)c1 ZINC000095995656 521685657 /nfs/dbraw/zinc/68/56/57/521685657.db2.gz ZWOJXRWLWLCMNB-GOSISDBHSA-N -1 3 429.564 2.598 50 30 IFEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)cc1 ZINC000008872672 527369537 /nfs/dbraw/zinc/36/95/37/527369537.db2.gz KTJNIZYQDKYMBM-FYJGNVAPSA-N -1 3 436.432 2.512 50 30 IFEAHM C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033022 556713466 /nfs/dbraw/zinc/71/34/66/556713466.db2.gz DGHKKDGNKRVGNY-UHFFFAOYSA-N -1 3 440.569 2.711 50 30 IFEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074434 557030545 /nfs/dbraw/zinc/03/05/45/557030545.db2.gz USPZACHAZYEORY-NSHDSACASA-N -1 3 435.303 2.875 50 30 IFEAHM CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)N[O-] ZINC000013680273 563000850 /nfs/dbraw/zinc/00/08/50/563000850.db2.gz VHCRBJFCQRNNFG-MRXNPFEDSA-N -1 3 427.320 2.924 50 30 IFEAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cccc(C#N)c1 ZINC000036240940 568981470 /nfs/dbraw/zinc/98/14/70/568981470.db2.gz KDSSGWPUASZVKU-PIGZYNQJSA-N -1 3 443.308 2.636 50 30 IFEAHM N#Cc1cc(S(=O)(=O)[N-]c2ccccc2CN2CCC[C@@H](C(N)=O)C2)ccc1Cl ZINC000170617471 569147327 /nfs/dbraw/zinc/14/73/27/569147327.db2.gz LEKMGXGYOPTTPG-OAHLLOKOSA-N -1 3 432.933 2.710 50 30 IFEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(O)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872675 569480984 /nfs/dbraw/zinc/48/09/84/569480984.db2.gz JFKJYWQLVHRFED-FYJGNVAPSA-N -1 3 436.432 2.512 50 30 IFEAHM Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002249553 555762200 /nfs/dbraw/zinc/76/22/00/555762200.db2.gz TWPKALKFWOLMHP-NXUGVVLJSA-N -1 3 430.468 2.663 50 30 IFEAHM Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000002249551 555762254 /nfs/dbraw/zinc/76/22/54/555762254.db2.gz TWPKALKFWOLMHP-QAYGKXGKSA-N -1 3 430.468 2.663 50 30 IFEAHM N=C(Nc1nc(CSc2nnc(N)s2)cc(=O)[n-]1)Nc1ccc(Cl)cc1Cl ZINC000002433518 555778811 /nfs/dbraw/zinc/77/88/11/555778811.db2.gz WXSYZBXIYAUAQW-UHFFFAOYSA-N -1 3 443.345 2.861 50 30 IFEAHM O=C(CSc1nnc(NN=CC2=NCc3ccccc32)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000009695024 556306184 /nfs/dbraw/zinc/30/61/84/556306184.db2.gz PDKFWPMHTYZDHH-LSFURLLWSA-N -1 3 435.469 2.665 50 30 IFEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc(CC(=O)OCC)cs2)ccc1Cl ZINC000032904543 556544414 /nfs/dbraw/zinc/54/44/14/556544414.db2.gz RTFASBQMSYCXQB-UHFFFAOYSA-N -1 3 443.934 2.619 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2c3ccccc3sc2n1 ZINC000024864578 557171667 /nfs/dbraw/zinc/17/16/67/557171667.db2.gz FQUYUOGBOPIQFE-UHFFFAOYSA-N -1 3 434.477 2.762 50 30 IFEAHM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000100428049 557403093 /nfs/dbraw/zinc/40/30/93/557403093.db2.gz PYRCWFPWOTZTKM-NHFXJNLRSA-N -1 3 434.473 2.960 50 30 IFEAHM C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1[O-] ZINC000009186380 568817858 /nfs/dbraw/zinc/81/78/58/568817858.db2.gz PEZJUUWQIVFGGU-UHFFFAOYSA-N -1 3 439.335 2.550 50 30 IFEAHM C=CCn1c(SC(=C(C)[O-])C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N ZINC000001034602 568832807 /nfs/dbraw/zinc/83/28/07/568832807.db2.gz JEMNUJQURGNTGP-INIZCTEOSA-N -1 3 426.502 2.512 50 30 IFEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020309779 569359830 /nfs/dbraw/zinc/35/98/30/569359830.db2.gz PVNUFXLWTGBNHA-OAQYLSRUSA-N -1 3 440.496 2.939 50 30 IFEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccnc1 ZINC000020310151 569360031 /nfs/dbraw/zinc/36/00/31/569360031.db2.gz XSZVLKNQOFMZGX-FQEVSTJZSA-N -1 3 425.485 2.716 50 30 IFEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252589191 569584274 /nfs/dbraw/zinc/58/42/74/569584274.db2.gz AIFVBVZQZVVLEJ-UHFFFAOYSA-N -1 3 425.880 3.257 50 30 IFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)O[C@@H](C)C2)cs1 ZINC000032885693 556510239 /nfs/dbraw/zinc/51/02/39/556510239.db2.gz IYEMKDZEXNMSGZ-BETUJISGSA-N -1 3 429.546 2.500 50 30 IFEAHM COc1ccc(Cl)cc1NC(=O)CSc1nnc([N-][NH+]=Cc2c(C)nn(C)c2C)[n-]1 ZINC000020294188 557006295 /nfs/dbraw/zinc/00/62/95/557006295.db2.gz OXFWIDFEDFKCOX-DNTJNYDQSA-N -1 3 448.940 2.994 50 30 IFEAHM COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(C)c2C)[n-]1 ZINC000020294188 557006298 /nfs/dbraw/zinc/00/62/98/557006298.db2.gz OXFWIDFEDFKCOX-DNTJNYDQSA-N -1 3 448.940 2.994 50 30 IFEAHM CC(=O)OC[C@@H](C)C1=C([O-])C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2OC(C)=O ZINC000100058605 557239195 /nfs/dbraw/zinc/23/91/95/557239195.db2.gz OQMXWVLDSYRANX-ZIIFSUOHSA-N -1 3 448.512 2.585 50 30 IFEAHM CC(=O)OC[C@@H](C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000100058605 557239198 /nfs/dbraw/zinc/23/91/98/557239198.db2.gz OQMXWVLDSYRANX-ZIIFSUOHSA-N -1 3 448.512 2.585 50 30 IFEAHM COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(I)c1[O-] ZINC000018195933 557247922 /nfs/dbraw/zinc/24/79/22/557247922.db2.gz FTHPFDGDFZZNRN-AWEZNQCLSA-N -1 3 438.225 2.619 50 30 IFEAHM CCOC(=O)c1sc(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nc1[O-] ZINC000102860690 557401390 /nfs/dbraw/zinc/40/13/90/557401390.db2.gz AAEAAAJSWLQXAB-INIZCTEOSA-N -1 3 435.527 2.626 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000103047823 557416641 /nfs/dbraw/zinc/41/66/41/557416641.db2.gz ZRFQVLCSKNLVJP-IRFCIJBXSA-N -1 3 435.439 2.865 50 30 IFEAHM C=CCn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)nnc1-c1cccnc1 ZINC000009695094 568819250 /nfs/dbraw/zinc/81/92/50/568819250.db2.gz BSDIJITZIZATNS-UHFFFAOYSA-N -1 3 434.481 2.531 50 30 IFEAHM N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(CO)ccc43)CC1)CCCC2 ZINC000036357456 569084587 /nfs/dbraw/zinc/08/45/87/569084587.db2.gz ZWWSQBSPQQKDIO-HSZRJFAPSA-N -1 3 445.523 2.754 50 30 IFEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccncc1 ZINC000020310142 569360000 /nfs/dbraw/zinc/36/00/00/569360000.db2.gz NXAOXXFBFXTRSU-HXUWFJFHSA-N -1 3 425.485 2.716 50 30 IFEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccnc1 ZINC000020310155 569360061 /nfs/dbraw/zinc/36/00/61/569360061.db2.gz XSZVLKNQOFMZGX-HXUWFJFHSA-N -1 3 425.485 2.716 50 30 IFEAHM CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)c1 ZINC000012579706 519332166 /nfs/dbraw/zinc/33/21/66/519332166.db2.gz WKERVAOEEQVJOR-SFHVURJKSA-N -1 3 446.594 2.701 50 30 IFEAHM CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)c1 ZINC000012579716 519332437 /nfs/dbraw/zinc/33/24/37/519332437.db2.gz WKERVAOEEQVJOR-GOSISDBHSA-N -1 3 446.594 2.701 50 30 IFEAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CCCCC2)c(OC)c1 ZINC000095995655 521685569 /nfs/dbraw/zinc/68/55/69/521685569.db2.gz ZWOJXRWLWLCMNB-SFHVURJKSA-N -1 3 429.564 2.598 50 30 IFEAHM CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000032911177 556548877 /nfs/dbraw/zinc/54/88/77/556548877.db2.gz XTPCODKYCOCTED-NDENLUEZSA-N -1 3 433.464 2.526 50 30 IFEAHM N#Cc1cccc(COc2cccc(NC(=O)CNC(=O)c3ccc4n[n-]nc4c3)c2)c1 ZINC000072314253 556696727 /nfs/dbraw/zinc/69/67/27/556696727.db2.gz RIFSFEGWOALZJD-UHFFFAOYSA-N -1 3 426.436 2.777 50 30 IFEAHM COc1ccc(CC[N-]S(=O)(=O)c2cccc(Br)c2C#N)cc1OC ZINC000225832499 557372099 /nfs/dbraw/zinc/37/20/99/557372099.db2.gz FDNFHOLTRICSJG-UHFFFAOYSA-N -1 3 425.304 2.859 50 30 IFEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000103047820 557416636 /nfs/dbraw/zinc/41/66/36/557416636.db2.gz ZRFQVLCSKNLVJP-SVFBPWRDSA-N -1 3 435.439 2.865 50 30 IFEAHM C=CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c2ccccc21 ZINC000002286461 568834847 /nfs/dbraw/zinc/83/48/47/568834847.db2.gz RNVWSAORANNGPJ-MSUUIHNZSA-N -1 3 437.502 2.841 50 30 IFEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccncc1 ZINC000020310139 569360021 /nfs/dbraw/zinc/36/00/21/569360021.db2.gz NXAOXXFBFXTRSU-FQEVSTJZSA-N -1 3 425.485 2.716 50 30 IFEAHM CCOC(=O)c1c(C)oc([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C#N ZINC000003437978 569451129 /nfs/dbraw/zinc/45/11/29/569451129.db2.gz QUAJOYTZOWMNGR-UHFFFAOYSA-N -1 3 439.877 2.792 50 30 IFEAHM CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1[O-] ZINC000001126589 555641065 /nfs/dbraw/zinc/64/10/65/555641065.db2.gz RJVLMXVZSZJTNK-CYBMUJFWSA-N -1 3 432.283 2.777 50 30 IFEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000011905649 556671005 /nfs/dbraw/zinc/67/10/05/556671005.db2.gz LOWXDELFFGIBNW-LSHDLFTRSA-N -1 3 442.863 2.599 50 30 IFEAHM O=C(N=C1C=CC(=C([O-])Nc2nc3ccccc3s2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334157974 568750849 /nfs/dbraw/zinc/75/08/49/568750849.db2.gz DCENNZSWFYRMEG-AWEZNQCLSA-N -1 3 430.511 2.942 50 30 IFEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020309738 569359919 /nfs/dbraw/zinc/35/99/19/569359919.db2.gz ZXBJIAJUZSWRIU-OAQYLSRUSA-N -1 3 440.496 2.939 50 30 IFEAHM COC(=O)c1cc(Br)cc(OC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000095457880 569369099 /nfs/dbraw/zinc/36/90/99/569369099.db2.gz AMVIVBADFQMFNV-UHFFFAOYSA-N -1 3 433.258 2.951 50 30 IFEAHM CN1OC[C@@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000096281764 569390075 /nfs/dbraw/zinc/39/00/75/569390075.db2.gz GMOORMUSKDBYDI-MSOLQXFVSA-N -1 3 425.432 2.983 50 30 IFEAHM CCOC(=O)/C(=N\[N-]c1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccc(C)cc1 ZINC000008995648 520396070 /nfs/dbraw/zinc/39/60/70/520396070.db2.gz CCFKVYISYYVDKQ-CAPFRKAQSA-N -1 3 427.446 2.960 50 30 IFEAHM CCCCNS(=O)(=O)c1cccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000012870030 520695568 /nfs/dbraw/zinc/69/55/68/520695568.db2.gz PVUNQWXSHBLQAK-UHFFFAOYSA-N -1 3 430.530 2.513 50 30 IFEAHM O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1nnc(-c2ccccn2)[n-]1 ZINC000040116267 527210947 /nfs/dbraw/zinc/21/09/47/527210947.db2.gz VYKSTLUVTQFWGC-UHFFFAOYSA-N -1 3 426.502 2.702 50 30 IFEAHM O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1nc(-c2ccccn2)n[n-]1 ZINC000040116267 527210954 /nfs/dbraw/zinc/21/09/54/527210954.db2.gz VYKSTLUVTQFWGC-UHFFFAOYSA-N -1 3 426.502 2.702 50 30 IFEAHM O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1n[n-]c(-c2ccccn2)n1 ZINC000040116267 527210960 /nfs/dbraw/zinc/21/09/60/527210960.db2.gz VYKSTLUVTQFWGC-UHFFFAOYSA-N -1 3 426.502 2.702 50 30 IFEAHM COc1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(O)cc2)cc1OC ZINC000001780102 568906774 /nfs/dbraw/zinc/90/67/74/568906774.db2.gz OVDZYPQEKHJBIV-IRDPPEATSA-N -1 3 429.454 2.723 50 30 IFEAHM N#Cc1cc2c(nc1N1CCN([C@H](C(=O)[O-])c3c[nH]c4cc(CO)ccc43)CC1)CCCC2 ZINC000036357455 569084597 /nfs/dbraw/zinc/08/45/97/569084597.db2.gz ZWWSQBSPQQKDIO-QHCPKHFHSA-N -1 3 445.523 2.754 50 30 IFEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)cc1 ZINC000252617470 569197761 /nfs/dbraw/zinc/19/77/61/569197761.db2.gz KTJNIZYQDKYMBM-UHFFFAOYSA-N -1 3 436.432 2.512 50 30 IFEAHM CCCCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000253531894 569283968 /nfs/dbraw/zinc/28/39/68/569283968.db2.gz DBTJTCGBKVYHBF-UHFFFAOYSA-N -1 3 449.309 2.940 50 30 IFEAHM COc1ccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018200541 569287969 /nfs/dbraw/zinc/28/79/69/569287969.db2.gz XKFCQPIDEJKFGJ-GTNSWQLSSA-N -1 3 437.477 2.797 50 30 IFEAHM CCOC([O-])=NC(=O)C(=CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(C)=O ZINC000020405571 569363842 /nfs/dbraw/zinc/36/38/42/569363842.db2.gz LNLOXTXPLIPLQX-JLHYYAGUSA-N -1 3 448.829 2.621 50 30 IFEAHM CCOC(=O)[N-]C(=O)C(=CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(C)=O ZINC000020405571 569363844 /nfs/dbraw/zinc/36/38/44/569363844.db2.gz LNLOXTXPLIPLQX-JLHYYAGUSA-N -1 3 448.829 2.621 50 30 IFEAHM [O-]c1ccc(Br)cc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000004113508 569459557 /nfs/dbraw/zinc/45/95/57/569459557.db2.gz PLGBBPJHUHNBSR-UDWIEESQSA-N -1 3 432.326 2.986 50 30 IFEAHM [O-]c1ccc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004113508 569459558 /nfs/dbraw/zinc/45/95/58/569459558.db2.gz PLGBBPJHUHNBSR-UDWIEESQSA-N -1 3 432.326 2.986 50 30 IFEAHM