smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C[C@@H]2[C@H](C[C@@H]1OC([O-])=NC(=O)CN1CCCCC1)C2(C)C ZINC000230053633 398355710 /nfs/dbraw/zinc/35/57/10/398355710.db2.gz HDJPSKKYTOTTMY-ILXRZTDVSA-N -1 3 320.433 2.716 50 30 DFEAHM C=C1C[C@@H]2[C@H](C[C@@H]1OC(=O)[N-]C(=O)CN1CCCCC1)C2(C)C ZINC000230053633 398355712 /nfs/dbraw/zinc/35/57/12/398355712.db2.gz HDJPSKKYTOTTMY-ILXRZTDVSA-N -1 3 320.433 2.716 50 30 DFEAHM CCOc1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cn1 ZINC000093243015 193220730 /nfs/dbraw/zinc/22/07/30/193220730.db2.gz VENGIQMNMFLBBT-LBPRGKRZSA-N -1 3 306.325 2.847 50 30 DFEAHM Cc1ccc2nc(C3C([O-])=CN(C4CCCCC4)C3=N)[nH]c2c1 ZINC000007995057 181517211 /nfs/dbraw/zinc/51/72/11/181517211.db2.gz LTBWYRIPESKIGU-UHFFFAOYSA-N -1 3 310.401 2.716 50 30 DFEAHM N=C(Nc1ccc(F)cc1)Nc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000020081961 182185056 /nfs/dbraw/zinc/18/50/56/182185056.db2.gz RZVIOCVFJFJMBT-UHFFFAOYSA-N -1 3 323.331 2.634 50 30 DFEAHM Cc1ccc2ncc(S(=O)(=O)c3ccc(C#N)cc3)c([O-])c2c1 ZINC000015828914 292301983 /nfs/dbraw/zinc/30/19/83/292301983.db2.gz NGZAUIFMCZOUQZ-UHFFFAOYSA-N -1 3 324.361 2.541 50 30 DFEAHM O=C(COC1CCCCC1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000053528053 425888254 /nfs/dbraw/zinc/88/82/54/425888254.db2.gz IZMLXWSUEBNDKB-UHFFFAOYSA-N -1 3 301.350 2.804 50 30 DFEAHM O=C(COC1CCCCC1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053528053 425888255 /nfs/dbraw/zinc/88/82/55/425888255.db2.gz IZMLXWSUEBNDKB-UHFFFAOYSA-N -1 3 301.350 2.804 50 30 DFEAHM O=C(COC1CCCCC1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000053528053 425888256 /nfs/dbraw/zinc/88/82/56/425888256.db2.gz IZMLXWSUEBNDKB-UHFFFAOYSA-N -1 3 301.350 2.804 50 30 DFEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000000435516 425559671 /nfs/dbraw/zinc/55/96/71/425559671.db2.gz QZOYDHKNUZPFRK-INIZCTEOSA-N -1 3 324.336 2.579 50 30 DFEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccccn2)cc1 ZINC000000435516 425559676 /nfs/dbraw/zinc/55/96/76/425559676.db2.gz QZOYDHKNUZPFRK-INIZCTEOSA-N -1 3 324.336 2.579 50 30 DFEAHM Cc1ccc2[nH]c3c(ncn(/N=C/c4ccccc4[O-])c3=O)c2c1 ZINC000000499853 425563996 /nfs/dbraw/zinc/56/39/96/425563996.db2.gz YQOUORKASOSSRK-AWQFTUOYSA-N -1 3 318.336 2.774 50 30 DFEAHM Cc1nnc([N-]C(=O)c2c(C)oc(-n3cccc3)c2C#N)s1 ZINC000012801038 425739207 /nfs/dbraw/zinc/73/92/07/425739207.db2.gz PZHQQBPEIOGPPD-UHFFFAOYSA-N -1 3 313.342 2.663 50 30 DFEAHM CC(C)(C)OC(=O)N[C@H](CC(=O)N[O-])c1ccc(Cl)cc1 ZINC000035629911 425844593 /nfs/dbraw/zinc/84/45/93/425844593.db2.gz BBSBZZOMENOXHG-LLVKDONJSA-N -1 3 314.769 2.801 50 30 DFEAHM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000048813204 425877603 /nfs/dbraw/zinc/87/76/03/425877603.db2.gz CGRMMOQYVLRSEC-CYBMUJFWSA-N -1 3 319.320 2.840 50 30 DFEAHM N#Cc1ccc(F)c(CNC(=O)NCc2ccc([O-])c(F)c2)c1 ZINC000074373640 426047421 /nfs/dbraw/zinc/04/74/21/426047421.db2.gz ZNJSMHIMLLMABK-UHFFFAOYSA-N -1 3 317.295 2.541 50 30 DFEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2cccc(O)c2)cc1 ZINC000096188009 426405060 /nfs/dbraw/zinc/40/50/60/426405060.db2.gz OBYQPIAUVHJDQG-YHYXMXQVSA-N -1 3 317.366 2.660 50 30 DFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2c(C)nc3sccn23)C1 ZINC000091475780 426341490 /nfs/dbraw/zinc/34/14/90/426341490.db2.gz SSUMVJJVPVCUTL-MRXNPFEDSA-N -1 3 319.430 2.947 50 30 DFEAHM Cc1n[nH]c(C)c1-c1c2c(nc(N)c1C#N)-c1cccc([O-])c1C2 ZINC000071753828 293092829 /nfs/dbraw/zinc/09/28/29/293092829.db2.gz LLBHPNQTVHFKLK-UHFFFAOYSA-N -1 3 317.352 2.819 50 30 DFEAHM C=CCN(C(=O)c1ccc([N-]S(C)(=O)=O)cc1)C1CCCC1 ZINC000057263312 518739463 /nfs/dbraw/zinc/73/94/63/518739463.db2.gz MSQUNBBTIWWJME-UHFFFAOYSA-N -1 3 322.430 2.629 50 30 DFEAHM C=CCSc1nnc([N-]C(=O)c2c(C)onc2CC)s1 ZINC000014022016 519088904 /nfs/dbraw/zinc/08/89/04/519088904.db2.gz GXABUUNVTGYQBH-UHFFFAOYSA-N -1 3 310.404 2.927 50 30 DFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2c[nH]c(CCCC)n2)C1 ZINC000091694017 519120297 /nfs/dbraw/zinc/12/02/97/519120297.db2.gz PYAKIJAKCVGJDX-KRWDZBQOSA-N -1 3 305.422 2.995 50 30 DFEAHM O=C1[N-]/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccccc1 ZINC000005047759 181196026 /nfs/dbraw/zinc/19/60/26/181196026.db2.gz WFPGZVGOMMUMII-BVTUPMQUSA-N -1 3 315.423 2.912 50 30 DFEAHM O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccccc1[O-] ZINC000005219324 181218602 /nfs/dbraw/zinc/21/86/02/181218602.db2.gz UAYYWPZPJYTGPK-DNTJNYDQSA-N -1 3 322.299 2.605 50 30 DFEAHM Cc1ccc(-n2nnnc2C(C#N)=C([O-])c2ccc(F)cc2)cc1 ZINC000016311432 182039712 /nfs/dbraw/zinc/03/97/12/182039712.db2.gz TVPBWVHVIXFVBP-HNNXBMFYSA-N -1 3 321.315 2.600 50 30 DFEAHM CCOC(=O)c1ccc(NC(=O)[C@@H](C)c2cncnc2)c([O-])c1 ZINC000328592899 257264905 /nfs/dbraw/zinc/26/49/05/257264905.db2.gz LMXKWYHBPUOKGA-JTQLQIEISA-N -1 3 315.329 2.751 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 ZINC000000208830 425544941 /nfs/dbraw/zinc/54/49/41/425544941.db2.gz MNVANNYOELQEAE-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 ZINC000000208830 425544945 /nfs/dbraw/zinc/54/49/45/425544945.db2.gz MNVANNYOELQEAE-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@@H]1COc2ccccc2C1 ZINC000048275824 425874078 /nfs/dbraw/zinc/87/40/78/425874078.db2.gz WWNYBTUMWBWQPR-LBPRGKRZSA-N -1 3 321.340 2.706 50 30 DFEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@@H]1COc2ccccc2C1 ZINC000048275824 425874079 /nfs/dbraw/zinc/87/40/79/425874079.db2.gz WWNYBTUMWBWQPR-LBPRGKRZSA-N -1 3 321.340 2.706 50 30 DFEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@@H]1COc2ccccc2C1 ZINC000048275824 425874080 /nfs/dbraw/zinc/87/40/80/425874080.db2.gz WWNYBTUMWBWQPR-LBPRGKRZSA-N -1 3 321.340 2.706 50 30 DFEAHM CCCc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000103332638 425944068 /nfs/dbraw/zinc/94/40/68/425944068.db2.gz GOHPWIOORCDPBF-HNNXBMFYSA-N -1 3 307.353 2.995 50 30 DFEAHM [O-]c1ccc2cc(Br)ccc2c1C=Nn1cnnc1 ZINC000254391890 427220627 /nfs/dbraw/zinc/22/06/27/427220627.db2.gz COAPGBRAOLPIRJ-UHFFFAOYSA-N -1 3 317.146 2.782 50 30 DFEAHM O=C1c2cccc([O-])c2C/C1=C/c1ccc(-n2cncn2)c(F)c1 ZINC000096758914 275031132 /nfs/dbraw/zinc/03/11/32/275031132.db2.gz KFNWURCFWWPUHS-SDQBBNPISA-N -1 3 321.311 2.934 50 30 DFEAHM CN(CC(=O)Nc1nnc(-c2ccccn2)[n-]1)Cc1ccccc1 ZINC000058323078 522405540 /nfs/dbraw/zinc/40/55/40/522405540.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N -1 3 322.372 2.587 50 30 DFEAHM CN(CC(=O)Nc1nc(-c2ccccn2)n[n-]1)Cc1ccccc1 ZINC000058323078 522405547 /nfs/dbraw/zinc/40/55/47/522405547.db2.gz HRRRLMMUSAEQMB-UHFFFAOYSA-N -1 3 322.372 2.587 50 30 DFEAHM Cc1nnc(=O)[n-]c1NN=Cc1cccc(Oc2ccccc2)c1 ZINC000003946846 526323441 /nfs/dbraw/zinc/32/34/41/526323441.db2.gz HJTLSJWOSVLDKR-WOJGMQOQSA-N -1 3 321.340 2.712 50 30 DFEAHM CCOc1c(I)cc(/C=N/[O-])cc1OC ZINC000016688103 182057579 /nfs/dbraw/zinc/05/75/79/182057579.db2.gz ZOFIOUCNSFEQLS-WUXMJOGZSA-N -1 3 321.114 2.507 50 30 DFEAHM O=C(Cc1ccc2c(c1)CCO2)Nc1nnc(-c2ccccn2)[n-]1 ZINC000053525844 425887993 /nfs/dbraw/zinc/88/79/93/425887993.db2.gz FKPKAACZWFNRJH-UHFFFAOYSA-N -1 3 321.340 2.632 50 30 DFEAHM O=C(Cc1ccc2c(c1)CCO2)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053525844 425887994 /nfs/dbraw/zinc/88/79/94/425887994.db2.gz FKPKAACZWFNRJH-UHFFFAOYSA-N -1 3 321.340 2.632 50 30 DFEAHM O=C(Cc1ccc2c(c1)CCO2)Nc1n[n-]c(-c2ccccn2)n1 ZINC000053525844 425887995 /nfs/dbraw/zinc/88/79/95/425887995.db2.gz FKPKAACZWFNRJH-UHFFFAOYSA-N -1 3 321.340 2.632 50 30 DFEAHM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1 ZINC000000453650 425561973 /nfs/dbraw/zinc/56/19/73/425561973.db2.gz KBTXZCMFENOQGT-UHFFFAOYSA-N -1 3 302.355 2.562 50 30 DFEAHM COc1cc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)ccc1C ZINC000012974228 425744080 /nfs/dbraw/zinc/74/40/80/425744080.db2.gz OPPSBZBXHAMPGC-UHFFFAOYSA-N -1 3 300.240 2.777 50 30 DFEAHM COc1cc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)ccc1C ZINC000012974228 425744083 /nfs/dbraw/zinc/74/40/83/425744083.db2.gz OPPSBZBXHAMPGC-UHFFFAOYSA-N -1 3 300.240 2.777 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccco2)C1 ZINC000012409821 425725595 /nfs/dbraw/zinc/72/55/95/425725595.db2.gz YHUYNCCQJRQCJQ-LBPRGKRZSA-N -1 3 300.318 2.885 50 30 DFEAHM O=c1[nH][n-]c2c1[C@@H](c1nc3ccccc3[nH]1)C1=C(CCCC1=O)N2 ZINC000018195531 425790033 /nfs/dbraw/zinc/79/00/33/425790033.db2.gz KYTKCNNUZMAXOM-ZDUSSCGKSA-N -1 3 321.340 2.556 50 30 DFEAHM COc1cc(OC)cc(C([O-])=C(C#N)C(=O)Nc2ccccc2)c1 ZINC000103504220 425951391 /nfs/dbraw/zinc/95/13/91/425951391.db2.gz TXNJZOYYRBXNOA-INIZCTEOSA-N -1 3 324.336 2.665 50 30 DFEAHM Cc1csc(C(C#N)=C([O-])c2ccc(N3CCCC3)nc2)n1 ZINC000097164003 426456245 /nfs/dbraw/zinc/45/62/45/426456245.db2.gz VTLMMYAROJNJTH-ZDUSSCGKSA-N -1 3 312.398 2.937 50 30 DFEAHM C/C(=N\[O-])c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 ZINC000100796922 426483185 /nfs/dbraw/zinc/48/31/85/426483185.db2.gz HJLSBIOYAYQNPN-HRADPRCWSA-N -1 3 318.760 2.907 50 30 DFEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1 ZINC000012409367 295251274 /nfs/dbraw/zinc/25/12/74/295251274.db2.gz QIPIRQPBCRQSQK-CQSZACIVSA-N -1 3 312.329 2.664 50 30 DFEAHM COc1ccccc1[C@@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)CCC2 ZINC000012348552 295396014 /nfs/dbraw/zinc/39/60/14/295396014.db2.gz BZKIFHKFWVRJFB-ZDUSSCGKSA-N -1 3 311.341 2.688 50 30 DFEAHM COc1ccc(C([O-])=Cc2nc3ccc(F)cc3[nH]c2=O)cc1 ZINC000077024260 185071444 /nfs/dbraw/zinc/07/14/44/185071444.db2.gz CFZYOPVWIVEXHH-OQLLNIDSSA-N -1 3 312.300 2.965 50 30 DFEAHM Cc1ncc(CO)c(C=NNc2ccc3ccccc3n2)c1[O-] ZINC000020058191 182184509 /nfs/dbraw/zinc/18/45/09/182184509.db2.gz MVVKIGZQNFCEEH-OCKHKDLRSA-N -1 3 308.341 2.582 50 30 DFEAHM Cc1ncc(CO)c(C=NN=c2ccc3ccccc3[nH]2)c1[O-] ZINC000020058191 182184511 /nfs/dbraw/zinc/18/45/11/182184511.db2.gz MVVKIGZQNFCEEH-OCKHKDLRSA-N -1 3 308.341 2.582 50 30 DFEAHM O=C(N=C1[N-]C(=O)CN1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000058332039 184106874 /nfs/dbraw/zinc/10/68/74/184106874.db2.gz VWYGYXYGJBJZOW-UHFFFAOYSA-N -1 3 303.705 2.656 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F ZINC000000310543 425553257 /nfs/dbraw/zinc/55/32/57/425553257.db2.gz FSJCLAMCERYWOR-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F ZINC000000310543 425553261 /nfs/dbraw/zinc/55/32/61/425553261.db2.gz FSJCLAMCERYWOR-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC1(C)Cc2c(sc([N-]C(=O)C(F)(F)F)c2C#N)CO1 ZINC000000319461 425554767 /nfs/dbraw/zinc/55/47/67/425554767.db2.gz ZPXHXIXHWNGPFE-UHFFFAOYSA-N -1 3 304.293 2.972 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000004149812 425616357 /nfs/dbraw/zinc/61/63/57/425616357.db2.gz CTEZIVZHEPGUNS-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000004149812 425616362 /nfs/dbraw/zinc/61/63/62/425616362.db2.gz CTEZIVZHEPGUNS-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM COc1ccccc1[C@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)CCC2 ZINC000012348542 425723911 /nfs/dbraw/zinc/72/39/11/425723911.db2.gz BZKIFHKFWVRJFB-CYBMUJFWSA-N -1 3 311.341 2.688 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccc(F)cc3F)C12 ZINC000020718871 425795376 /nfs/dbraw/zinc/79/53/76/425795376.db2.gz KJCQRXHFHKZLEY-ZDUSSCGKSA-N -1 3 318.283 2.934 50 30 DFEAHM N#Cc1cccc(C=CC(=O)Nc2n[n-]c(-c3ccoc3)n2)c1 ZINC000096035722 426389589 /nfs/dbraw/zinc/38/95/89/426389589.db2.gz JRGODPQAISIUKZ-PLNGDYQASA-N -1 3 305.297 2.588 50 30 DFEAHM [O-]c1cc(O)ccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000252429425 427172446 /nfs/dbraw/zinc/17/24/46/427172446.db2.gz MVSQTHLGAZOAJC-UHFFFAOYSA-N -1 3 312.354 2.527 50 30 DFEAHM CC[C@]1(C)NC(=O)N(N=Cc2c([O-])ccc3ccccc32)C1=O ZINC000254481725 427219489 /nfs/dbraw/zinc/21/94/89/427219489.db2.gz JLWHGCXLCMAKID-KRWDZBQOSA-N -1 3 311.341 2.600 50 30 DFEAHM C=CCNC(=O)c1sc(=S)n2c3ccsc3c(=O)[n-]c12 ZINC000034860143 275747547 /nfs/dbraw/zinc/74/75/47/275747547.db2.gz QNRHRQHLZGOVRZ-UHFFFAOYSA-N -1 3 323.424 2.961 50 30 DFEAHM C=CCNC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003579963 518900120 /nfs/dbraw/zinc/90/01/20/518900120.db2.gz ZPLXUAATGYJIQD-UHFFFAOYSA-N -1 3 324.406 2.815 50 30 DFEAHM COCCCNC(=O)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000004382390 523366162 /nfs/dbraw/zinc/36/61/62/523366162.db2.gz BOZLJFYGPAGOHZ-DEDYPNTBSA-N -1 3 312.369 2.909 50 30 DFEAHM COc1cc(C=N[O-])c(Br)c(Br)c1O ZINC000252621922 398420205 /nfs/dbraw/zinc/42/02/05/398420205.db2.gz NKDRSPBSYKDMKZ-UHFFFAOYSA-N -1 3 324.956 2.734 50 30 DFEAHM C=CCc1cc(-c2nccn2[C@H](C)Cn2cncn2)ccc1[O-] ZINC000071759638 191026464 /nfs/dbraw/zinc/02/64/64/191026464.db2.gz REXWURYVFKMTBQ-CYBMUJFWSA-N -1 3 309.373 2.837 50 30 DFEAHM N#Cc1ccc(NCCCNC(=O)c2cccc([O-])c2)c(F)c1 ZINC000072285224 191105286 /nfs/dbraw/zinc/10/52/86/191105286.db2.gz NXTHHPQAGAGNGB-UHFFFAOYSA-N -1 3 313.332 2.635 50 30 DFEAHM N#C/C(=N\[N-]c1ccc(F)cc1)S(=O)(=O)c1ccccc1 ZINC000000095405 180690792 /nfs/dbraw/zinc/69/07/92/180690792.db2.gz JTHGAHDYZZOFFB-NBVRZTHBSA-N -1 3 303.318 2.549 50 30 DFEAHM O=C1c2cccc([O-])c2C/C1=C/c1cnc(N2CCCC2)nc1 ZINC000073831240 398703381 /nfs/dbraw/zinc/70/33/81/398703381.db2.gz PLLKAKFQDJLQSU-JYRVWZFOSA-N -1 3 307.353 2.605 50 30 DFEAHM Cc1nc(-c2cccc(C([O-])=C(C#N)c3ccccn3)c2)no1 ZINC000076089813 398839149 /nfs/dbraw/zinc/83/91/49/398839149.db2.gz BHDOKFLJNXGUAT-CQSZACIVSA-N -1 3 304.309 2.930 50 30 DFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2ccc(OCC)nc2)C1 ZINC000091575381 193074146 /nfs/dbraw/zinc/07/41/46/193074146.db2.gz VMXPDVCFUHZJIP-QGZVFWFLSA-N -1 3 304.390 2.723 50 30 DFEAHM O=c1[nH][n-]c2c1[C@H](c1nc3ccccc3[nH]1)C1=C(CCCC1=O)N2 ZINC000018195529 296316917 /nfs/dbraw/zinc/31/69/17/296316917.db2.gz KYTKCNNUZMAXOM-CYBMUJFWSA-N -1 3 321.340 2.556 50 30 DFEAHM O=C1[N-]/C(=N\c2ccccn2)S[C@H]1Cc1ccc(F)cc1 ZINC000001454273 425581456 /nfs/dbraw/zinc/58/14/56/425581456.db2.gz OJOXIPILLXOGHW-LBPRGKRZSA-N -1 3 301.346 2.683 50 30 DFEAHM CCCn1c(SCc2cn3ccccc3c2C#N)n[n-]c1=O ZINC000010124560 425697755 /nfs/dbraw/zinc/69/77/55/425697755.db2.gz VYHMIPCJWVCEFD-UHFFFAOYSA-N -1 3 313.386 2.810 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc(F)cc3F)C12 ZINC000020718878 425794120 /nfs/dbraw/zinc/79/41/20/425794120.db2.gz KJCQRXHFHKZLEY-CYBMUJFWSA-N -1 3 318.283 2.934 50 30 DFEAHM CCOC(=O)C(=N[N-]c1ccc(Cl)cc1)C(=O)C(F)(F)F ZINC000013408098 425753529 /nfs/dbraw/zinc/75/35/29/425753529.db2.gz FRDPGABUWLOZIP-NVMNQCDNSA-N -1 3 322.670 2.802 50 30 DFEAHM COc1ccc2cc(C=[NH+][N-]c3ncnc4[n-]cnc43)ccc2c1 ZINC000044928574 425858785 /nfs/dbraw/zinc/85/87/85/425858785.db2.gz QEBRCACGGVXHPJ-GZIVZEMBSA-N -1 3 318.340 2.961 50 30 DFEAHM C[C@H](OC(=O)c1ccc([O-])cc1)C(=O)Nc1sccc1C#N ZINC000032774232 425839761 /nfs/dbraw/zinc/83/97/61/425839761.db2.gz RRKUCGKLZFRLMJ-VIFPVBQESA-N -1 3 316.338 2.509 50 30 DFEAHM Cc1csc(C(C#N)=C([O-])c2ccc(N3CCCC3)nc2)n1 ZINC000097164004 426456421 /nfs/dbraw/zinc/45/64/21/426456421.db2.gz VTLMMYAROJNJTH-CYBMUJFWSA-N -1 3 312.398 2.937 50 30 DFEAHM COC(=O)c1ccc(COc2ccc(C=N[O-])cc2OC)cc1 ZINC000263622253 427528923 /nfs/dbraw/zinc/52/89/23/427528923.db2.gz QNJYGYDMSXCRNX-UHFFFAOYSA-N -1 3 315.325 2.869 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccncc1 ZINC000018195880 280891743 /nfs/dbraw/zinc/89/17/43/280891743.db2.gz IKGURNBFWJTJGQ-LBPRGKRZSA-N -1 3 310.357 2.711 50 30 DFEAHM Cc1ccc([N-]/N=C(\C#N)S(=O)(=O)c2ccsc2)cc1 ZINC000000109392 524914481 /nfs/dbraw/zinc/91/44/81/524914481.db2.gz MLOOZXFMACMXNP-DTQAZKPQSA-N -1 3 305.384 2.779 50 30 DFEAHM C[C@@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc([O-])c(F)c1 ZINC000584893465 398428356 /nfs/dbraw/zinc/42/83/56/398428356.db2.gz YRQVEKUOSPNCDJ-LLVKDONJSA-N -1 3 305.353 2.928 50 30 DFEAHM N#Cc1ccccc1Oc1ccc(NC(=O)c2cnn[n-]2)cc1F ZINC000072303801 191116365 /nfs/dbraw/zinc/11/63/65/191116365.db2.gz HSVYGXFQTXZUBN-UHFFFAOYSA-N -1 3 323.287 2.860 50 30 DFEAHM N#Cc1ccccc1Oc1ccc(NC(=O)c2c[n-]nn2)cc1F ZINC000072303801 191116368 /nfs/dbraw/zinc/11/63/68/191116368.db2.gz HSVYGXFQTXZUBN-UHFFFAOYSA-N -1 3 323.287 2.860 50 30 DFEAHM N#Cc1ccccc1Oc1ccc(NC(=O)c2cn[n-]n2)cc1F ZINC000072303801 191116370 /nfs/dbraw/zinc/11/63/70/191116370.db2.gz HSVYGXFQTXZUBN-UHFFFAOYSA-N -1 3 323.287 2.860 50 30 DFEAHM N#CC(=NNc1ccc(F)cc1)c1nc2ccccc2c(=O)[n-]1 ZINC000004262751 181089731 /nfs/dbraw/zinc/08/97/31/181089731.db2.gz KQAUVVNZUISGIY-HYARGMPZSA-N -1 3 307.288 2.814 50 30 DFEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 ZINC000064307908 425901414 /nfs/dbraw/zinc/90/14/14/425901414.db2.gz OBYQPIAUVHJDQG-BJMVGYQFSA-N -1 3 317.366 2.660 50 30 DFEAHM CCOC(=O)c1sc([N-]C(=O)C(F)(F)F)c(C#N)c1C ZINC000000134068 425539263 /nfs/dbraw/zinc/53/92/63/425539263.db2.gz SNCOIASUCJGGBI-UHFFFAOYSA-N -1 3 306.265 2.606 50 30 DFEAHM Cc1nc2c3ccccc3[nH]c2c(=O)n1/N=C/c1ccccc1[O-] ZINC000000499604 425564996 /nfs/dbraw/zinc/56/49/96/425564996.db2.gz QZFMDCOJELCUHY-VXLYETTFSA-N -1 3 318.336 2.774 50 30 DFEAHM Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)ccc1[O-] ZINC000000547119 425567154 /nfs/dbraw/zinc/56/71/54/425567154.db2.gz ZVBJOVFUTRPTBV-GIJQJNRQSA-N -1 3 313.744 2.946 50 30 DFEAHM C=CCSc1nnc([N-]C(=O)c2cccnc2OCC)s1 ZINC000009576256 425691275 /nfs/dbraw/zinc/69/12/75/425691275.db2.gz DFQULPIHISOVRE-UHFFFAOYSA-N -1 3 322.415 2.862 50 30 DFEAHM COc1cc(/C=C2\Cc3c(cccc3[O-])C2=O)cc(OC)c1O ZINC000011335966 425708860 /nfs/dbraw/zinc/70/88/60/425708860.db2.gz HSRKPMRDVDEBEJ-IZZDOVSWSA-N -1 3 312.321 2.937 50 30 DFEAHM COc1ccc(C([O-])=Cc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000035324219 425843942 /nfs/dbraw/zinc/84/39/42/425843942.db2.gz GPOGMEYDHRJAQR-UHFFFAOYSA-N -1 3 321.292 2.772 50 30 DFEAHM COc1cccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)c1 ZINC000103504012 425951247 /nfs/dbraw/zinc/95/12/47/425951247.db2.gz QWECABGTZVXEGT-INIZCTEOSA-N -1 3 308.337 2.965 50 30 DFEAHM Cc1noc(-c2ccccc2C([O-])=C(C#N)c2ccccn2)n1 ZINC000097235993 426462006 /nfs/dbraw/zinc/46/20/06/426462006.db2.gz VDOIYVNZJSWUFJ-CQSZACIVSA-N -1 3 304.309 2.930 50 30 DFEAHM O=c1c2c3c(sc2nc2n1CCCCC2)/C(=N\[O-])CCC3 ZINC000097797799 304816122 /nfs/dbraw/zinc/81/61/22/304816122.db2.gz OQJQNAOOXIYDPZ-YVLHZVERSA-N -1 3 303.387 2.699 50 30 DFEAHM C=CCc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1[O-] ZINC000015905922 519140846 /nfs/dbraw/zinc/14/08/46/519140846.db2.gz TVBUYXZUPKXZPA-RCCKNPSSSA-N -1 3 322.412 2.672 50 30 DFEAHM CCOCCO[C@H](C)C(=O)Nc1n[n-]c(-c2ccc(C)s2)n1 ZINC000057549910 520021351 /nfs/dbraw/zinc/02/13/51/520021351.db2.gz PYWWSJRMZSIGOG-SNVBAGLBSA-N -1 3 324.406 2.871 50 30 DFEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2cccc3ccccc32)n1 ZINC000013569468 521344061 /nfs/dbraw/zinc/34/40/61/521344061.db2.gz NMHACKLVJHQAMM-UHFFFAOYSA-N -1 3 321.384 2.934 50 30 DFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCCC1 ZINC000006651230 181364901 /nfs/dbraw/zinc/36/49/01/181364901.db2.gz HHJNRVBAIYHNQQ-UHFFFAOYSA-N -1 3 315.417 2.635 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000017994319 182089042 /nfs/dbraw/zinc/08/90/42/182089042.db2.gz XPMWFCWPIHZRPD-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000017994319 182089043 /nfs/dbraw/zinc/08/90/43/182089043.db2.gz XPMWFCWPIHZRPD-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM O=C(CCc1nccs1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000055280322 425892959 /nfs/dbraw/zinc/89/29/59/425892959.db2.gz OODZKHIVNNJDSU-UHFFFAOYSA-N -1 3 300.347 2.544 50 30 DFEAHM O=C(CCc1nccs1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000055280322 425892960 /nfs/dbraw/zinc/89/29/60/425892960.db2.gz OODZKHIVNNJDSU-UHFFFAOYSA-N -1 3 300.347 2.544 50 30 DFEAHM O=C(CCc1nccs1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000055280322 425892961 /nfs/dbraw/zinc/89/29/61/425892961.db2.gz OODZKHIVNNJDSU-UHFFFAOYSA-N -1 3 300.347 2.544 50 30 DFEAHM O=C1N=C(NN=Cc2ccccc2[O-])S[C@@H]1c1ccccc1 ZINC000000221722 425546122 /nfs/dbraw/zinc/54/61/22/425546122.db2.gz BUBNOKOIEQTWIB-NGWPFTMJSA-N -1 3 311.366 2.686 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1F ZINC000000523564 425566493 /nfs/dbraw/zinc/56/64/93/425566493.db2.gz UXBLGCGXRGKAES-GFCCVEGCSA-N -1 3 318.329 2.771 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F ZINC000000523564 425566496 /nfs/dbraw/zinc/56/64/96/425566496.db2.gz UXBLGCGXRGKAES-GFCCVEGCSA-N -1 3 318.329 2.771 50 30 DFEAHM Cc1ncc(CO)c(/C=N/N=C/c2ccc(Cl)cc2)c1[O-] ZINC000003003132 425608638 /nfs/dbraw/zinc/60/86/38/425608638.db2.gz ZLJDHBMFLMWOMX-WLYPEFFOSA-N -1 3 303.749 2.694 50 30 DFEAHM CCOC(=O)c1c([O-])coc1Nc1ccc(Cl)c(Cl)c1 ZINC000000248870 425547845 /nfs/dbraw/zinc/54/78/45/425547845.db2.gz IVTDYCQAIZSVGQ-UHFFFAOYSA-N -1 3 316.140 2.779 50 30 DFEAHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)cc1 ZINC000007405036 425642064 /nfs/dbraw/zinc/64/20/64/425642064.db2.gz JJKRQOGXTHHBLJ-UHFFFAOYSA-N -1 3 312.272 2.776 50 30 DFEAHM Cc1cc(Cl)ccc1NC(=O)c1ccc(/C(N)=N\[O-])cc1 ZINC000096319562 426414209 /nfs/dbraw/zinc/41/42/09/426414209.db2.gz AAADZQHDSMITAZ-UHFFFAOYSA-N -1 3 303.749 2.995 50 30 DFEAHM COc1ccc(-c2n[nH]cc2C([O-])=C(C#N)c2ccccn2)cc1 ZINC000097094594 426447905 /nfs/dbraw/zinc/44/79/05/426447905.db2.gz NIKUHTFAPAOIQU-AWEZNQCLSA-N -1 3 318.336 2.970 50 30 DFEAHM CCOC(=O)c1c2c(sc1NC(=O)CC)/C(=N/[O-])CCC2 ZINC000100087146 426481094 /nfs/dbraw/zinc/48/10/94/426481094.db2.gz GRRCAZAOLAQAPI-CXUHLZMHSA-N -1 3 310.375 2.788 50 30 DFEAHM C=CCc1cccc(/C=N/N=C2\C(=O)Nc3ccccc32)c1[O-] ZINC000101332130 426483733 /nfs/dbraw/zinc/48/37/33/426483733.db2.gz YIVRUFAIHUXQPI-YBFXNURJSA-N -1 3 305.337 2.896 50 30 DFEAHM CCOC(=O)c1[n-]c2c(c1N=CN(C)C)C(=O)CC(C)(C)C2 ZINC000252610850 427191421 /nfs/dbraw/zinc/19/14/21/427191421.db2.gz IEOSUVXEQPREMW-UHFFFAOYSA-N -1 3 305.378 2.568 50 30 DFEAHM CCCCN=c1scc(C)n1N=Cc1ccc(O)cc1[O-] ZINC000254707927 427223065 /nfs/dbraw/zinc/22/30/65/427223065.db2.gz OCQSWGKEHSDTCL-UHFFFAOYSA-N -1 3 305.403 2.852 50 30 DFEAHM CCOCCO[C@@H](C)C(=O)Nc1n[n-]c(-c2ccc(C)s2)n1 ZINC000057549909 520008602 /nfs/dbraw/zinc/00/86/02/520008602.db2.gz PYWWSJRMZSIGOG-JTQLQIEISA-N -1 3 324.406 2.871 50 30 DFEAHM N#CC(=N[N-]c1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 ZINC000004262756 181089751 /nfs/dbraw/zinc/08/97/51/181089751.db2.gz IAJVCLYCAJUSLG-DEDYPNTBSA-N -1 3 306.285 2.811 50 30 DFEAHM N#Cc1cc([N-]c2cccc3c[nH]nc32)c([N+](=O)[O-])cc1C#N ZINC000004698326 181138495 /nfs/dbraw/zinc/13/84/95/181138495.db2.gz CGXONMROZXSBBG-UHFFFAOYSA-N -1 3 304.269 2.958 50 30 DFEAHM O=c1[nH]ncc(NN=Cc2c([O-])ccc3ccccc32)c1Cl ZINC000005009453 181189624 /nfs/dbraw/zinc/18/96/24/181189624.db2.gz BGHGMAJEIDNVDE-IDUWFGFVSA-N -1 3 314.732 2.728 50 30 DFEAHM [O-]c1ccccc1C=NN1C(=S)N=NC1c1ccc(F)cc1 ZINC000005998091 181304476 /nfs/dbraw/zinc/30/44/76/181304476.db2.gz SNLIBXRFNMRGRX-RQZCQDPDSA-N -1 3 314.345 2.961 50 30 DFEAHM CC(C)c1ccc(S(=O)(=O)N/N=C\c2ccccc2[O-])cc1 ZINC000017054633 182071977 /nfs/dbraw/zinc/07/19/77/182071977.db2.gz VRTXZIHXGJMCMK-BOPFTXTBSA-N -1 3 318.398 2.828 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccncc2)C1 ZINC000012321245 542421953 /nfs/dbraw/zinc/42/19/53/542421953.db2.gz YFKMUVRDRYSDBS-ZDUSSCGKSA-N -1 3 311.345 2.687 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccc(F)cc3)C12 ZINC000012321116 542422076 /nfs/dbraw/zinc/42/20/76/542422076.db2.gz DVLXETGQRNLSJZ-ZDUSSCGKSA-N -1 3 300.293 2.795 50 30 DFEAHM C=CCNc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(OCC)n1 ZINC000004684944 257265887 /nfs/dbraw/zinc/26/58/87/257265887.db2.gz VOYXYUJYDYOQBG-UHFFFAOYSA-N -1 3 316.321 2.520 50 30 DFEAHM O=C1N=C(NN=Cc2ccccc2[O-])S[C@H]1c1ccccc1 ZINC000000221716 425546416 /nfs/dbraw/zinc/54/64/16/425546416.db2.gz BUBNOKOIEQTWIB-FBJMNJBLSA-N -1 3 311.366 2.686 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1F ZINC000000310533 425553328 /nfs/dbraw/zinc/55/33/28/425553328.db2.gz FSJCLAMCERYWOR-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F ZINC000000310533 425553331 /nfs/dbraw/zinc/55/33/31/425553331.db2.gz FSJCLAMCERYWOR-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM Cc1sc2nc(C)n(/N=C/c3ccccc3[O-])c(=O)c2c1C ZINC000000411678 425558473 /nfs/dbraw/zinc/55/84/73/425558473.db2.gz LOWMBNGZXOQCLW-CAOOACKPSA-N -1 3 313.382 2.971 50 30 DFEAHM O=C1CS/C(=N\c2ccc(Br)c(Cl)c2)[N-]1 ZINC000006219966 280267880 /nfs/dbraw/zinc/26/78/80/280267880.db2.gz YOVQLHDOJOGEIC-UHFFFAOYSA-N -1 3 305.584 2.953 50 30 DFEAHM CN(C)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1 ZINC000012347215 289411273 /nfs/dbraw/zinc/41/12/73/289411273.db2.gz UQUGGJVEBPSEMO-AWEZNQCLSA-N -1 3 324.384 2.746 50 30 DFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2c[nH]c(CCCC)n2)C1 ZINC000091694015 519109480 /nfs/dbraw/zinc/10/94/80/519109480.db2.gz PYAKIJAKCVGJDX-QGZVFWFLSA-N -1 3 305.422 2.995 50 30 DFEAHM CCCn1nnnc1[N-]C(=O)COc1ccc(Cl)c(C)c1 ZINC000000386316 519897268 /nfs/dbraw/zinc/89/72/68/519897268.db2.gz DTHXEMOMQQIGAV-UHFFFAOYSA-N -1 3 309.757 2.712 50 30 DFEAHM COc1cc(/C=N/[O-])ccc1OCC(=O)Nc1ccccc1 ZINC000002762707 521997697 /nfs/dbraw/zinc/99/76/97/521997697.db2.gz BLUXPJOXPGMQGX-LICLKQGHSA-N -1 3 300.314 2.521 50 30 DFEAHM CCOc1ccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cn1 ZINC000093243014 193221308 /nfs/dbraw/zinc/22/13/08/193221308.db2.gz VENGIQMNMFLBBT-GFCCVEGCSA-N -1 3 306.325 2.847 50 30 DFEAHM Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1[O-] ZINC000017887772 182087455 /nfs/dbraw/zinc/08/74/55/182087455.db2.gz YYQRZJLAUYDSGL-CAOOACKPSA-N -1 3 303.387 2.918 50 30 DFEAHM CN(N=Cc1ccc(Br)cc1)c1ccnc(=S)[n-]1 ZINC000018192070 256527750 /nfs/dbraw/zinc/52/77/50/256527750.db2.gz UWXCCJHBZWRBQS-OVCLIPMQSA-N -1 3 323.219 2.998 50 30 DFEAHM C=CCC(O)(CC=C)[C@H](C)[N-]S(=O)(=O)c1cc(C)cs1 ZINC000670469784 544045142 /nfs/dbraw/zinc/04/51/42/544045142.db2.gz ZFBVYNHXOIZKIQ-LBPRGKRZSA-N -1 3 315.460 2.607 50 30 DFEAHM O=C(NCCC/N=C/c1ccccc1[O-])c1c(F)cccc1F ZINC000004322616 262534194 /nfs/dbraw/zinc/53/41/94/262534194.db2.gz NKZMYQGTKXYPHZ-RGVLZGJSSA-N -1 3 318.323 2.909 50 30 DFEAHM C=C(C)C(=O)OCCc1ccc([O-])c(-n2nc3ccccc3n2)c1 ZINC000000135471 425538972 /nfs/dbraw/zinc/53/89/72/425538972.db2.gz VCYCUECVHJJFIQ-UHFFFAOYSA-N -1 3 323.352 2.788 50 30 DFEAHM CCOC(=O)c1sc([N-]C(=O)c2ccco2)c(C#N)c1C ZINC000000355962 425556021 /nfs/dbraw/zinc/55/60/21/425556021.db2.gz TVJFSLLVWSKAIY-UHFFFAOYSA-N -1 3 304.327 2.950 50 30 DFEAHM COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1[O-] ZINC000002561936 425596853 /nfs/dbraw/zinc/59/68/53/425596853.db2.gz OSMKJFXGYOOPLV-UHFFFAOYSA-N -1 3 310.305 2.872 50 30 DFEAHM CCOC(=O)c1c([O-])csc1Nc1ccc(OCC)cc1 ZINC000008702658 425672951 /nfs/dbraw/zinc/67/29/51/425672951.db2.gz HDYHYEHOKNVUCQ-UHFFFAOYSA-N -1 3 307.371 2.588 50 30 DFEAHM CCOC(=O)C1=C([O-])CSC1=Nc1ccc(OCC)cc1 ZINC000008702658 425672955 /nfs/dbraw/zinc/67/29/55/425672955.db2.gz HDYHYEHOKNVUCQ-UHFFFAOYSA-N -1 3 307.371 2.588 50 30 DFEAHM COc1ccccc1N1CCN(/N=C\c2ccccc2[O-])CC1 ZINC000005052402 425622389 /nfs/dbraw/zinc/62/23/89/425622389.db2.gz DDXOBFYNINANSM-RGEXLXHISA-N -1 3 311.385 2.557 50 30 DFEAHM C=CCSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000009691950 425693238 /nfs/dbraw/zinc/69/32/38/425693238.db2.gz RQIHZUWBEPTOFN-UHFFFAOYSA-N -1 3 302.334 2.938 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccco2)C1 ZINC000012409820 425725212 /nfs/dbraw/zinc/72/52/12/425725212.db2.gz YHUYNCCQJRQCJQ-GFCCVEGCSA-N -1 3 300.318 2.885 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1cccnc1 ZINC000018195608 425790785 /nfs/dbraw/zinc/79/07/85/425790785.db2.gz ZJUJTUIARHHVSN-GFCCVEGCSA-N -1 3 310.357 2.711 50 30 DFEAHM Cc1cccc(OCC(=O)Nc2nnc(C(F)(F)F)[n-]2)c1 ZINC000036714191 425846444 /nfs/dbraw/zinc/84/64/44/425846444.db2.gz PWHFWPBILNULCH-UHFFFAOYSA-N -1 3 300.240 2.799 50 30 DFEAHM Cc1cccc(OCC(=O)Nc2nc(C(F)(F)F)n[n-]2)c1 ZINC000036714191 425846445 /nfs/dbraw/zinc/84/64/45/425846445.db2.gz PWHFWPBILNULCH-UHFFFAOYSA-N -1 3 300.240 2.799 50 30 DFEAHM CCN(CCC#N)Cn1nc(-c2ccc(OC)cc2)[n-]c1=S ZINC000048290275 425874233 /nfs/dbraw/zinc/87/42/33/425874233.db2.gz OEAQCRGIZMJUAR-UHFFFAOYSA-N -1 3 317.418 2.809 50 30 DFEAHM N#Cc1cc2c(nc1[N-]C(=O)c1ncncc1Cl)CCCC2 ZINC000170600270 426139367 /nfs/dbraw/zinc/13/93/67/426139367.db2.gz HLCJEWWOAMWYGV-UHFFFAOYSA-N -1 3 313.748 2.528 50 30 DFEAHM Cc1noc(-c2ccccc2C([O-])=C(C#N)c2ccccn2)n1 ZINC000097235991 426460257 /nfs/dbraw/zinc/46/02/57/426460257.db2.gz VDOIYVNZJSWUFJ-AWEZNQCLSA-N -1 3 304.309 2.930 50 30 DFEAHM CCCCN=c1scc(C)n1N=Cc1ccc(O)c([O-])c1O ZINC000254403541 427220506 /nfs/dbraw/zinc/22/05/06/427220506.db2.gz JVRJHHPGVDSUKE-UHFFFAOYSA-N -1 3 321.402 2.558 50 30 DFEAHM CC(C)(C#N)c1ccc([N-]S(=O)(=O)C[C@@H]2CCCCO2)cc1 ZINC000071920789 518507821 /nfs/dbraw/zinc/50/78/21/518507821.db2.gz DHRKWHPQZIDFLE-HNNXBMFYSA-N -1 3 322.430 2.799 50 30 DFEAHM Cc1cc(C(=O)/C=C/c2cn(C(C)(C)C)nn2)cc(O)c1[O-] ZINC000585135884 398434348 /nfs/dbraw/zinc/43/43/48/398434348.db2.gz HIVQQBYXWZEECW-AATRIKPKSA-N -1 3 301.346 2.649 50 30 DFEAHM CN(C)/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccccc1[O-] ZINC000005668084 181269567 /nfs/dbraw/zinc/26/95/67/181269567.db2.gz PPIOEHZKFGJKCV-BYFYWULKSA-N -1 3 310.353 2.960 50 30 DFEAHM C=CCn1cc(CN2CCC[C@@](CC3CC3)(C(=O)[O-])C2)cn1 ZINC000091770613 193105560 /nfs/dbraw/zinc/10/55/60/193105560.db2.gz KSJJVGQYNVCGRY-KRWDZBQOSA-N -1 3 303.406 2.536 50 30 DFEAHM CCOC(=O)c1c2c(sc1NC(=O)CC)/C(=N\[O-])CCC2 ZINC000015636983 182010088 /nfs/dbraw/zinc/01/00/88/182010088.db2.gz GRRCAZAOLAQAPI-SXGWCWSVSA-N -1 3 310.375 2.788 50 30 DFEAHM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000000097010 425536018 /nfs/dbraw/zinc/53/60/18/425536018.db2.gz BDJLZLNOWIAPEM-CXUHLZMHSA-N -1 3 324.789 2.666 50 30 DFEAHM CCOC(=O)c1c(C)[n-]nc1N=NCc1cccc(Cl)c1 ZINC000004336903 425619155 /nfs/dbraw/zinc/61/91/55/425619155.db2.gz ZZTYQOJTDDUWNK-LZYBPNLTSA-N -1 3 306.753 2.994 50 30 DFEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1cccnc1 ZINC000013206935 425750359 /nfs/dbraw/zinc/75/03/59/425750359.db2.gz XWRSIUBEAXBAHS-YVLHZVERSA-N -1 3 322.364 2.999 50 30 DFEAHM C=CCC[C@H](CN1CCC(C(=O)[O-])CC1)Oc1nccs1 ZINC000072435072 426015069 /nfs/dbraw/zinc/01/50/69/426015069.db2.gz RDTLJBRVCIPWCH-CYBMUJFWSA-N -1 3 310.419 2.653 50 30 DFEAHM CC[C@@H](C#N)NC(=O)c1ccc(C(=O)c2cccc([O-])c2)cc1 ZINC000189303417 426838202 /nfs/dbraw/zinc/83/82/02/426838202.db2.gz GLASFICQCNEHFN-HNNXBMFYSA-N -1 3 308.337 2.655 50 30 DFEAHM Cc1c(N=Cc2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000254709164 427222459 /nfs/dbraw/zinc/22/24/59/427222459.db2.gz DUFMMDXSTAJOPL-UHFFFAOYSA-N -1 3 307.353 2.941 50 30 DFEAHM CC/N=C1\SC(CC(=O)[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000027460209 520209109 /nfs/dbraw/zinc/20/91/09/520209109.db2.gz YNZCXRNZEXCJEH-ZSNVJIKNSA-N -1 3 312.778 2.639 50 30 DFEAHM CCOC(=O)c1c(C)[n-]nc1N=NCc1ccccc1Cl ZINC000033384441 521399207 /nfs/dbraw/zinc/39/92/07/521399207.db2.gz IMVKMTYBUCQXOL-LZYBPNLTSA-N -1 3 306.753 2.994 50 30 DFEAHM COc1nnc(NC(=O)c2csc(-c3ccsc3)n2)[n-]1 ZINC000095456650 185370053 /nfs/dbraw/zinc/37/00/53/185370053.db2.gz UMYNZTOCPGAGAC-UHFFFAOYSA-N -1 3 307.360 2.635 50 30 DFEAHM COc1n[n-]c(NC(=O)c2csc(-c3ccsc3)n2)n1 ZINC000095456650 185370054 /nfs/dbraw/zinc/37/00/54/185370054.db2.gz UMYNZTOCPGAGAC-UHFFFAOYSA-N -1 3 307.360 2.635 50 30 DFEAHM COc1nc(NC(=O)c2csc(-c3ccsc3)n2)n[n-]1 ZINC000095456650 185370055 /nfs/dbraw/zinc/37/00/55/185370055.db2.gz UMYNZTOCPGAGAC-UHFFFAOYSA-N -1 3 307.360 2.635 50 30 DFEAHM [O-]c1ccccc1C=NN1C(=S)N=NC1c1cccs1 ZINC000004050371 181066751 /nfs/dbraw/zinc/06/67/51/181066751.db2.gz HKQRZWKDKZSSOF-RIYZIHGNSA-N -1 3 302.384 2.883 50 30 DFEAHM COc1cc(/C=N/N=C/c2ccccc2[O-])cc(OC)c1OC ZINC000004109599 181074669 /nfs/dbraw/zinc/07/46/69/181074669.db2.gz UQCABLGCJJURHP-XOBNHNQQSA-N -1 3 314.341 2.871 50 30 DFEAHM C=CCn1c(=O)c2ccccc2nc1NN=Cc1ccccc1[O-] ZINC000004737672 181144716 /nfs/dbraw/zinc/14/47/16/181144716.db2.gz VNGQSOBOJTUTIY-XDHOZWIPSA-N -1 3 320.352 2.734 50 30 DFEAHM Cc1cc(NN=Cc2c([O-])c(C)ncc2CO)nc2ccccc12 ZINC000005376707 181236505 /nfs/dbraw/zinc/23/65/05/181236505.db2.gz NQJFHUPRKZMQIC-AWQFTUOYSA-N -1 3 322.368 2.891 50 30 DFEAHM Cc1cc(=NN=Cc2c([O-])c(C)ncc2CO)[nH]c2ccccc12 ZINC000005376707 181236507 /nfs/dbraw/zinc/23/65/07/181236507.db2.gz NQJFHUPRKZMQIC-AWQFTUOYSA-N -1 3 322.368 2.891 50 30 DFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2nc(C)n3ccccc23)C1 ZINC000091872647 193121098 /nfs/dbraw/zinc/12/10/98/193121098.db2.gz PASSCAFDPTUFNZ-GOSISDBHSA-N -1 3 313.401 2.886 50 30 DFEAHM N#Cc1cccc(C2(NC(=O)c3cc(=O)[n-]c(C4CC4)n3)CC2)c1 ZINC000328600367 257264837 /nfs/dbraw/zinc/26/48/37/257264837.db2.gz XMYGUVWFQGKNOB-UHFFFAOYSA-N -1 3 320.352 2.925 50 30 DFEAHM N#Cc1cc([N-]S(=O)(=O)C[C@H]2CCCCO2)ccc1Cl ZINC000150839832 196592100 /nfs/dbraw/zinc/59/21/00/196592100.db2.gz PCBUCKBBTXEVJR-GFCCVEGCSA-N -1 3 314.794 2.522 50 30 DFEAHM [O-]c1ccc2cc(Br)ccc2c1/C=N/n1cnnc1 ZINC000000295590 425551041 /nfs/dbraw/zinc/55/10/41/425551041.db2.gz COAPGBRAOLPIRJ-UBKPWBPPSA-N -1 3 317.146 2.782 50 30 DFEAHM COc1ccc(C=[NH+][N-]c2nnc(SC(C)C)[n-]2)cc1OC ZINC000005911282 425624998 /nfs/dbraw/zinc/62/49/98/425624998.db2.gz ZQJMUGCBHRSYPC-OVCLIPMQSA-N -1 3 321.406 2.768 50 30 DFEAHM COc1ccc(C=NNc2nnc(SC(C)C)[n-]2)cc1OC ZINC000005911282 425625004 /nfs/dbraw/zinc/62/50/04/425625004.db2.gz ZQJMUGCBHRSYPC-OVCLIPMQSA-N -1 3 321.406 2.768 50 30 DFEAHM O=C1c2cccc([O-])c2C/C1=C\c1ccc(-n2cncn2)c(F)c1 ZINC000044896841 425858524 /nfs/dbraw/zinc/85/85/24/425858524.db2.gz KFNWURCFWWPUHS-WUXMJOGZSA-N -1 3 321.311 2.934 50 30 DFEAHM Cc1cccc(OCC(=O)Nc2nnc(-c3ccccn3)[n-]2)c1 ZINC000047343401 425869253 /nfs/dbraw/zinc/86/92/53/425869253.db2.gz KERLVTJVYMHOLQ-UHFFFAOYSA-N -1 3 309.329 2.842 50 30 DFEAHM Cc1cccc(OCC(=O)Nc2nc(-c3ccccn3)n[n-]2)c1 ZINC000047343401 425869254 /nfs/dbraw/zinc/86/92/54/425869254.db2.gz KERLVTJVYMHOLQ-UHFFFAOYSA-N -1 3 309.329 2.842 50 30 DFEAHM Cc1cccc(OCC(=O)Nc2n[n-]c(-c3ccccn3)n2)c1 ZINC000047343401 425869255 /nfs/dbraw/zinc/86/92/55/425869255.db2.gz KERLVTJVYMHOLQ-UHFFFAOYSA-N -1 3 309.329 2.842 50 30 DFEAHM O=C(C=N[N-]c1nnc2c3ccccc3[nH]c2n1)c1ccccc1 ZINC000101017888 426483521 /nfs/dbraw/zinc/48/35/21/426483521.db2.gz DMWTYLLVEPFSSC-VCHYOVAHSA-N -1 3 316.324 2.787 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc(C)cc1 ZINC000000052853 276934443 /nfs/dbraw/zinc/93/44/43/276934443.db2.gz OHZHNVRRMIGRMW-INIZCTEOSA-N -1 3 308.337 2.879 50 30 DFEAHM N#CC(=C([O-])c1ccc(N2CCCC2)nc1)c1ccc(F)cn1 ZINC000097098253 398663828 /nfs/dbraw/zinc/66/38/28/398663828.db2.gz RWNSNTJDYPXECJ-AWEZNQCLSA-N -1 3 310.332 2.706 50 30 DFEAHM CC(=NNc1[n-]c(=O)nnc1C)c1ccc(-c2ccccc2)cc1 ZINC000003947147 181058455 /nfs/dbraw/zinc/05/84/55/181058455.db2.gz BNDJSWQIPJUYBZ-UDWIEESQSA-N -1 3 319.368 2.976 50 30 DFEAHM CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1[O-] ZINC000017054645 182071974 /nfs/dbraw/zinc/07/19/74/182071974.db2.gz AVZRVMYTEIGJAR-BMRADRMJSA-N -1 3 318.398 2.793 50 30 DFEAHM Cc1ccc(CN2CCN(/N=C/c3ccccc3[O-])CC2)cc1 ZINC000019833138 182155019 /nfs/dbraw/zinc/15/50/19/182155019.db2.gz HDSKNFJOPFFJER-XSFVSMFZSA-N -1 3 309.413 2.852 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc(F)cc3)C12 ZINC000012321117 542422185 /nfs/dbraw/zinc/42/21/85/542422185.db2.gz DVLXETGQRNLSJZ-CYBMUJFWSA-N -1 3 300.293 2.795 50 30 DFEAHM C=CCSCC(=O)Nc1n[n-]c(-c2ccccc2OC)n1 ZINC000052779208 425885657 /nfs/dbraw/zinc/88/56/57/425885657.db2.gz OEDRNFFIAJCSQV-UHFFFAOYSA-N -1 3 304.375 2.988 50 30 DFEAHM N#Cc1cccnc1N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000014236147 425769024 /nfs/dbraw/zinc/76/90/24/425769024.db2.gz XVQZLBFJUKUHEC-UHFFFAOYSA-N -1 3 322.368 2.514 50 30 DFEAHM COc1ccccc1[C@@H]1[N-]c2nonc2N=C2CCCC(=O)C21 ZINC000012389212 295396047 /nfs/dbraw/zinc/39/60/47/295396047.db2.gz PBMHZGDGEPNUFP-AWEZNQCLSA-N -1 3 312.329 2.664 50 30 DFEAHM COC(=O)c1ccc2nc(C=C([O-])c3ccccc3)c(=O)[nH]c2c1 ZINC000077024242 185071473 /nfs/dbraw/zinc/07/14/73/185071473.db2.gz RYBOOTYDIGUFIX-XNTDXEJSSA-N -1 3 322.320 2.604 50 30 DFEAHM Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc([O-])cc1 ZINC000071755251 191024868 /nfs/dbraw/zinc/02/48/68/191024868.db2.gz SPRDQBNPTFRVSN-UHFFFAOYSA-N -1 3 305.341 2.617 50 30 DFEAHM C=CCc1cc(-c2nccn2[C@@H](C)Cn2cncn2)ccc1[O-] ZINC000071759637 191025786 /nfs/dbraw/zinc/02/57/86/191025786.db2.gz REXWURYVFKMTBQ-ZDUSSCGKSA-N -1 3 309.373 2.837 50 30 DFEAHM Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000072281373 191101789 /nfs/dbraw/zinc/10/17/89/191101789.db2.gz QKVZVIWJZDDXDQ-UHFFFAOYSA-N -1 3 307.762 2.716 50 30 DFEAHM COC(=O)C1=C(C)NC(=Cc2c([O-])ccc3ccccc32)C1=O ZINC000018141618 182094640 /nfs/dbraw/zinc/09/46/40/182094640.db2.gz NSWPQGGGWDEWOX-ZROIWOOFSA-N -1 3 309.321 2.506 50 30 DFEAHM Cc1ccc(CN2CCN(/N=C\c3ccccc3[O-])CC2)cc1 ZINC000019773253 182145477 /nfs/dbraw/zinc/14/54/77/182145477.db2.gz HDSKNFJOPFFJER-ZHZULCJRSA-N -1 3 309.413 2.852 50 30 DFEAHM O=C(ON=C1C=CC(=N[O-])C=C1)c1ccccc1Br ZINC000109858465 256584634 /nfs/dbraw/zinc/58/46/34/256584634.db2.gz NHJYVQADPMFOCV-UHFFFAOYSA-N -1 3 321.130 2.918 50 30 DFEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000000081623 425534554 /nfs/dbraw/zinc/53/45/54/425534554.db2.gz JKGHVKVRXZBUKF-MRXNPFEDSA-N -1 3 324.336 2.579 50 30 DFEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccnc2)cc1 ZINC000000081623 425534560 /nfs/dbraw/zinc/53/45/60/425534560.db2.gz JKGHVKVRXZBUKF-MRXNPFEDSA-N -1 3 324.336 2.579 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1 ZINC000000545755 425567345 /nfs/dbraw/zinc/56/73/45/425567345.db2.gz PLUROEXYAOGAMU-LBPRGKRZSA-N -1 3 318.329 2.771 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1 ZINC000000545755 425567349 /nfs/dbraw/zinc/56/73/49/425567349.db2.gz PLUROEXYAOGAMU-LBPRGKRZSA-N -1 3 318.329 2.771 50 30 DFEAHM COc1cc(/C=C/C(=O)c2cccnc2)c([N+](=O)[O-])cc1[O-] ZINC000009836365 425695032 /nfs/dbraw/zinc/69/50/32/425695032.db2.gz VHURARUXTSSGJJ-SNAWJCMRSA-N -1 3 300.270 2.600 50 30 DFEAHM N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3[O-])CC2)nc1 ZINC000040024882 425851172 /nfs/dbraw/zinc/85/11/72/425851172.db2.gz FVRTUWLSDPVSIG-UHFFFAOYSA-N -1 3 322.368 2.514 50 30 DFEAHM N#C[C@H]([N-]S(=O)(=O)Cc1cccc(F)c1)C1CCCCC1 ZINC000089775113 426308160 /nfs/dbraw/zinc/30/81/60/426308160.db2.gz HAKGOGVOUQWCDG-HNNXBMFYSA-N -1 3 310.394 2.718 50 30 DFEAHM Cc1cccc(-c2nnc(NC(=O)[C@H]3COc4ccccc43)[n-]2)n1 ZINC000096436111 426424538 /nfs/dbraw/zinc/42/45/38/426424538.db2.gz HIRHSHVQZCSCHY-LBPRGKRZSA-N -1 3 321.340 2.939 50 30 DFEAHM Cc1cccc(-c2n[n-]c(NC(=O)[C@H]3COc4ccccc43)n2)n1 ZINC000096436111 426424540 /nfs/dbraw/zinc/42/45/40/426424540.db2.gz HIRHSHVQZCSCHY-LBPRGKRZSA-N -1 3 321.340 2.939 50 30 DFEAHM Cc1cccc(-c2nc(NC(=O)[C@H]3COc4ccccc43)n[n-]2)n1 ZINC000096436111 426424543 /nfs/dbraw/zinc/42/45/43/426424543.db2.gz HIRHSHVQZCSCHY-LBPRGKRZSA-N -1 3 321.340 2.939 50 30 DFEAHM CC[C@@]1(C)NC(=O)N(N=Cc2c([O-])ccc3ccccc32)C1=O ZINC000254481726 427222073 /nfs/dbraw/zinc/22/20/73/427222073.db2.gz JLWHGCXLCMAKID-QGZVFWFLSA-N -1 3 311.341 2.600 50 30 DFEAHM CCCc1ccc(S(=O)(=O)N/N=C\c2ccccc2[O-])cc1 ZINC000017054630 521406714 /nfs/dbraw/zinc/40/67/14/521406714.db2.gz JYPVOSGEHXOJHG-ATVHPVEESA-N -1 3 318.398 2.657 50 30 DFEAHM O=C1[N-]/C(=N/c2ccccn2)S[C@@H]1Cc1ccc(F)cc1 ZINC000011582546 181694358 /nfs/dbraw/zinc/69/43/58/181694358.db2.gz OJOXIPILLXOGHW-GFCCVEGCSA-N -1 3 301.346 2.683 50 30 DFEAHM COc1cc(/C=C/C(=O)c2c(C)nn(C)c2C)cc(OC)c1[O-] ZINC000064926219 184306147 /nfs/dbraw/zinc/30/61/47/184306147.db2.gz LKRMADDTZBRLKU-VOTSOKGWSA-N -1 3 316.357 2.656 50 30 DFEAHM CCn1cc([C@H]2OCC[C@@H]2C(=O)Nc2nc(C)ccc2[O-])cn1 ZINC000328635813 257263037 /nfs/dbraw/zinc/26/30/37/257263037.db2.gz NPTMBXMLSQMTMZ-GXTWGEPZSA-N -1 3 316.361 2.678 50 30 DFEAHM N#Cc1c2c(sc1[N-]C(=O)c1cnn3cccnc13)CCCC2 ZINC000002877358 425604877 /nfs/dbraw/zinc/60/48/77/425604877.db2.gz XIFWNEBPPNZTCU-UHFFFAOYSA-N -1 3 323.381 2.794 50 30 DFEAHM C=CCN1C(=S)N=NC1c1cc(Br)ccc1[O-] ZINC000008569821 425671113 /nfs/dbraw/zinc/67/11/13/425671113.db2.gz STXPBSMKBOLXOV-UHFFFAOYSA-N -1 3 312.192 2.888 50 30 DFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccccc1 ZINC000012600235 425732725 /nfs/dbraw/zinc/73/27/25/425732725.db2.gz GEPAJVIJPOQNHF-ZDUSSCGKSA-N -1 3 323.396 2.673 50 30 DFEAHM N#Cc1cc([N-]S(=O)(=O)C[C@@H]2CCCCO2)ccc1Cl ZINC000150839789 426263435 /nfs/dbraw/zinc/26/34/35/426263435.db2.gz PCBUCKBBTXEVJR-LBPRGKRZSA-N -1 3 314.794 2.522 50 30 DFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2cnc(NC(C)C)nc2)C1 ZINC000092028335 426346501 /nfs/dbraw/zinc/34/65/01/426346501.db2.gz YZYKAMPMFGXZCA-KRWDZBQOSA-N -1 3 318.421 2.540 50 30 DFEAHM CNc1nc(C[N-]C(=O)C(F)(F)c2ccccc2F)cs1 ZINC000330032900 427189886 /nfs/dbraw/zinc/18/98/86/427189886.db2.gz UFZSRPAPGOIDOS-UHFFFAOYSA-N -1 3 315.320 3.572 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccccn2)C1 ZINC000012324860 280892937 /nfs/dbraw/zinc/89/29/37/280892937.db2.gz DTDXQKRGXGIRAA-CYBMUJFWSA-N -1 3 311.345 2.687 50 30 DFEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000034997173 525217748 /nfs/dbraw/zinc/21/77/48/525217748.db2.gz SJTDMAKACIKYNR-KPKJPENVSA-N -1 3 301.367 2.954 50 30 DFEAHM Cc1ccc(NC(=N)Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000020064191 182184526 /nfs/dbraw/zinc/18/45/26/182184526.db2.gz TXDCORVAMVYTNY-UHFFFAOYSA-N -1 3 319.368 2.804 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2ccncc2)C1 ZINC000012321244 542421938 /nfs/dbraw/zinc/42/19/38/542421938.db2.gz YFKMUVRDRYSDBS-CYBMUJFWSA-N -1 3 311.345 2.687 50 30 DFEAHM COc1cc(/C=C\C(=O)c2c(C)nn(C)c2C)cc(OC)c1[O-] ZINC000096180062 256553752 /nfs/dbraw/zinc/55/37/52/256553752.db2.gz LKRMADDTZBRLKU-SREVYHEPSA-N -1 3 316.357 2.656 50 30 DFEAHM C=CCc1cc(C(=O)Nc2ncccc2[O-])cc(OC)c1OC ZINC000058376916 425897964 /nfs/dbraw/zinc/89/79/64/425897964.db2.gz CZQOUFYZGWZZMS-UHFFFAOYSA-N -1 3 314.341 2.785 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(C)cc1 ZINC000000052854 425531782 /nfs/dbraw/zinc/53/17/82/425531782.db2.gz OHZHNVRRMIGRMW-MRXNPFEDSA-N -1 3 308.337 2.879 50 30 DFEAHM COc1ccccc1NC(=S)N/N=C/c1ccccc1[O-] ZINC000000089708 425534704 /nfs/dbraw/zinc/53/47/04/425534704.db2.gz SHJZPKKWLIZRGD-MHWRWJLKSA-N -1 3 301.371 2.721 50 30 DFEAHM CC(=O)C(N=Nc1cc(F)c(Br)cc1F)=C(C)[O-] ZINC000000117253 425537737 /nfs/dbraw/zinc/53/77/37/425537737.db2.gz CIOXPVYPNAISAG-UHFFFAOYSA-N -1 3 319.105 2.673 50 30 DFEAHM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1ccccc1Cl ZINC000005012147 425621019 /nfs/dbraw/zinc/62/10/19/425621019.db2.gz YBEIAJDPYXOGHL-UHFFFAOYSA-N -1 3 324.771 2.933 50 30 DFEAHM Cc1c(/N=C/c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000012372087 425723346 /nfs/dbraw/zinc/72/33/46/425723346.db2.gz DUFMMDXSTAJOPL-XDHOZWIPSA-N -1 3 307.353 2.941 50 30 DFEAHM N#Cc1c(COC(=O)c2ccc([O-])cc2O)cn2ccccc12 ZINC000014852631 425776432 /nfs/dbraw/zinc/77/64/32/425776432.db2.gz CYENIZBBIKGVHZ-UHFFFAOYSA-N -1 3 308.293 2.579 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1cccnc1 ZINC000018195610 425789861 /nfs/dbraw/zinc/78/98/61/425789861.db2.gz ZJUJTUIARHHVSN-LBPRGKRZSA-N -1 3 310.357 2.711 50 30 DFEAHM C=CCc1cccc(/C=N\N2CCN(c3ccccn3)CC2)c1[O-] ZINC000048524216 425875891 /nfs/dbraw/zinc/87/58/91/425875891.db2.gz TVBUYXZUPKXZPA-QNGOZBTKSA-N -1 3 322.412 2.672 50 30 DFEAHM Cc1cccc(-c2nnc(NC(=O)[C@@H]3COc4ccccc43)[n-]2)n1 ZINC000096436110 426425203 /nfs/dbraw/zinc/42/52/03/426425203.db2.gz HIRHSHVQZCSCHY-GFCCVEGCSA-N -1 3 321.340 2.939 50 30 DFEAHM Cc1cccc(-c2n[n-]c(NC(=O)[C@@H]3COc4ccccc43)n2)n1 ZINC000096436110 426425206 /nfs/dbraw/zinc/42/52/06/426425206.db2.gz HIRHSHVQZCSCHY-GFCCVEGCSA-N -1 3 321.340 2.939 50 30 DFEAHM Cc1cccc(-c2nc(NC(=O)[C@@H]3COc4ccccc43)n[n-]2)n1 ZINC000096436110 426425210 /nfs/dbraw/zinc/42/52/10/426425210.db2.gz HIRHSHVQZCSCHY-GFCCVEGCSA-N -1 3 321.340 2.939 50 30 DFEAHM CCC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1[O-] ZINC000252590851 427190177 /nfs/dbraw/zinc/19/01/77/427190177.db2.gz AVZRVMYTEIGJAR-UHFFFAOYSA-N -1 3 318.398 2.793 50 30 DFEAHM Cc1sc2nc(C)n(N=Cc3ccccc3[O-])c(=O)c2c1C ZINC000252619420 427191386 /nfs/dbraw/zinc/19/13/86/427191386.db2.gz LOWMBNGZXOQCLW-UHFFFAOYSA-N -1 3 313.382 2.971 50 30 DFEAHM COC(=O)c1ccc(COc2ccc(/C=N/[O-])cc2OC)cc1 ZINC000002329474 331469846 /nfs/dbraw/zinc/46/98/46/331469846.db2.gz QNJYGYDMSXCRNX-VCHYOVAHSA-N -1 3 315.325 2.869 50 30 DFEAHM CN(C)/N=C(\C[C@H]1OC(=O)c2ccccc21)c1ccccc1[O-] ZINC000005668081 181269189 /nfs/dbraw/zinc/26/91/89/181269189.db2.gz PPIOEHZKFGJKCV-VXNZKSKFSA-N -1 3 310.353 2.960 50 30 DFEAHM N#CCOc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000018895478 182102413 /nfs/dbraw/zinc/10/24/13/182102413.db2.gz NYPMQHSOIQEFQL-UHFFFAOYSA-N -1 3 306.318 2.529 50 30 DFEAHM COC(=O)c1ccc(C(=O)OC)c(/N=C\c2ccccc2[O-])c1 ZINC000057412020 184037334 /nfs/dbraw/zinc/03/73/34/184037334.db2.gz ICZQBRRHCOIHBN-ZDLGFXPLSA-N -1 3 313.309 2.716 50 30 DFEAHM O=C1c2ccccc2NC2(CCN(Cc3ccccc3)CC2)N1[O-] ZINC000005492414 285025008 /nfs/dbraw/zinc/02/50/08/285025008.db2.gz UBIDVLNSXHFGOM-UHFFFAOYSA-N -1 3 323.396 2.936 50 30 DFEAHM CCCSc1nnc(NN=CC2=NCc3ccccc32)[n-]1 ZINC000009695027 425692979 /nfs/dbraw/zinc/69/29/79/425692979.db2.gz ZGYAIHYCOMXHRC-CXUHLZMHSA-N -1 3 300.391 2.707 50 30 DFEAHM CCCc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000103332635 425943769 /nfs/dbraw/zinc/94/37/69/425943769.db2.gz GOHPWIOORCDPBF-OAHLLOKOSA-N -1 3 307.353 2.995 50 30 DFEAHM Cc1ccccc1NC(=S)NN=Cc1ccc(O)cc1[O-] ZINC000254492826 427222409 /nfs/dbraw/zinc/22/24/09/427222409.db2.gz XDFUBIPWNGJDHS-UHFFFAOYSA-N -1 3 301.371 2.727 50 30 DFEAHM O=C([N-]c1nnc(CCN2CCCCC2)s1)c1ccco1 ZINC000051127099 331755251 /nfs/dbraw/zinc/75/52/51/331755251.db2.gz JHKMHGXEJHLSAC-UHFFFAOYSA-N -1 3 306.391 2.796 50 30 DFEAHM Cc1cc(NN=Cc2cccnc2)nc(-c2ccccc2[O-])n1 ZINC000004957722 525044093 /nfs/dbraw/zinc/04/40/93/525044093.db2.gz LASPLHOIFSJPAA-YBFXNURJSA-N -1 3 305.341 2.999 50 30 DFEAHM COc1cc(/C=N/[O-])c(Br)c(Br)c1O ZINC000016194703 286190964 /nfs/dbraw/zinc/19/09/64/286190964.db2.gz NKDRSPBSYKDMKZ-QDEBKDIKSA-N -1 3 324.956 2.734 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1 ZINC000000545756 425567198 /nfs/dbraw/zinc/56/71/98/425567198.db2.gz PLUROEXYAOGAMU-GFCCVEGCSA-N -1 3 318.329 2.771 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1 ZINC000000545756 425567200 /nfs/dbraw/zinc/56/72/00/425567200.db2.gz PLUROEXYAOGAMU-GFCCVEGCSA-N -1 3 318.329 2.771 50 30 DFEAHM O=C(ON=C1C=CC(=N[O-])C=C1)c1ccc(Br)cc1 ZINC000008829726 425677592 /nfs/dbraw/zinc/67/75/92/425677592.db2.gz JHLZRHKBBSTXOY-UHFFFAOYSA-N -1 3 321.130 2.918 50 30 DFEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccccc1 ZINC000012600234 425733262 /nfs/dbraw/zinc/73/32/62/425733262.db2.gz GEPAJVIJPOQNHF-CYBMUJFWSA-N -1 3 323.396 2.673 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccccn1 ZINC000018195606 425790839 /nfs/dbraw/zinc/79/08/39/425790839.db2.gz AXOLGWZPMIIUES-ZDUSSCGKSA-N -1 3 310.357 2.711 50 30 DFEAHM COC(=O)c1ccc(/N=C/c2ccc(OC)cc2[O-])cc1OC ZINC000100278218 426482243 /nfs/dbraw/zinc/48/22/43/426482243.db2.gz YREZMSYPENAHGR-VCHYOVAHSA-N -1 3 315.325 2.947 50 30 DFEAHM COc1cc(C=N[O-])ccc1OCC(=O)Nc1ccccc1 ZINC000252593684 427191787 /nfs/dbraw/zinc/19/17/87/427191787.db2.gz BLUXPJOXPGMQGX-UHFFFAOYSA-N -1 3 300.314 2.521 50 30 DFEAHM CN=c1scc(-c2ccc(O)cc2[O-])n1N=C1CCCC1 ZINC000254343318 427220604 /nfs/dbraw/zinc/22/06/04/427220604.db2.gz NJYWZLILQODHGV-UHFFFAOYSA-N -1 3 303.387 2.936 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3cccc(F)c3F)C12 ZINC000020719528 304623475 /nfs/dbraw/zinc/62/34/75/304623475.db2.gz ZODIPVWDHTVCGD-CYBMUJFWSA-N -1 3 318.283 2.934 50 30 DFEAHM CCOc1ccc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000034066592 520842164 /nfs/dbraw/zinc/84/21/64/520842164.db2.gz GRJFCJSJGKODJK-UHFFFAOYSA-N -1 3 309.329 2.902 50 30 DFEAHM CCOc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000034066592 520842171 /nfs/dbraw/zinc/84/21/71/520842171.db2.gz GRJFCJSJGKODJK-UHFFFAOYSA-N -1 3 309.329 2.902 50 30 DFEAHM C=CCn1c(=O)c2sc(N3CCCCC3)nc2[n-]c1=S ZINC000101239553 398673251 /nfs/dbraw/zinc/67/32/51/398673251.db2.gz ZCSWJHFHQSOCLE-UHFFFAOYSA-N -1 3 308.432 2.692 50 30 DFEAHM Cc1c(C#N)c([N-]C(=O)C(F)(F)F)sc1C(=O)OC(C)C ZINC000002755287 180953031 /nfs/dbraw/zinc/95/30/31/180953031.db2.gz BYPKPZKZLVJFNB-UHFFFAOYSA-N -1 3 320.292 2.994 50 30 DFEAHM Cn1[n-]c(=N)c(N=Nc2c(Cl)cc(Cl)cc2Cl)c1N ZINC000003767497 181045369 /nfs/dbraw/zinc/04/53/69/181045369.db2.gz XBZCNEAMNOXNMS-DRRYLYEWSA-N -1 3 319.583 2.819 50 30 DFEAHM NC(=S)N/N=C/c1cc(Cc2ccccc2Cl)ccc1[O-] ZINC000004599660 181128885 /nfs/dbraw/zinc/12/88/85/181128885.db2.gz FKZNSEDKWDMGKG-GIJQJNRQSA-N -1 3 319.817 2.804 50 30 DFEAHM C=CCON=C([O-])Nc1cccc(I)c1 ZINC000005171924 181212917 /nfs/dbraw/zinc/21/29/17/181212917.db2.gz MAZSCTJMXZYROW-UHFFFAOYSA-N -1 3 318.114 2.530 50 30 DFEAHM C=CCO[N-]C(=O)Nc1cccc(I)c1 ZINC000005171924 181212920 /nfs/dbraw/zinc/21/29/20/181212920.db2.gz MAZSCTJMXZYROW-UHFFFAOYSA-N -1 3 318.114 2.530 50 30 DFEAHM C/C(=N\[O-])c1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)cc1 ZINC000013771883 181893615 /nfs/dbraw/zinc/89/36/15/181893615.db2.gz HJLSBIOYAYQNPN-QEHPPJGSSA-N -1 3 318.760 2.907 50 30 DFEAHM C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(O)c1[O-] ZINC000328599191 257265304 /nfs/dbraw/zinc/26/53/04/257265304.db2.gz QLHNRRHXECFXNH-UHFFFAOYSA-N -1 3 308.337 2.798 50 30 DFEAHM COc1ccsc1S(=O)(=O)[N-][C@@H](C#N)C1CCCCC1 ZINC000095439309 262546029 /nfs/dbraw/zinc/54/60/29/262546029.db2.gz PEVCKDMSBSNSID-NSHDSACASA-N -1 3 314.432 2.507 50 30 DFEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000000081609 425534777 /nfs/dbraw/zinc/53/47/77/425534777.db2.gz JKGHVKVRXZBUKF-INIZCTEOSA-N -1 3 324.336 2.579 50 30 DFEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccnc2)cc1 ZINC000000081609 425534783 /nfs/dbraw/zinc/53/47/83/425534783.db2.gz JKGHVKVRXZBUKF-INIZCTEOSA-N -1 3 324.336 2.579 50 30 DFEAHM CCOC(=O)C(=N[N-]c1cc(Cl)cc(Cl)c1)C(C)=O ZINC000000094964 425535902 /nfs/dbraw/zinc/53/59/02/425535902.db2.gz TUZLZXSFHYRMAH-LFIBNONCSA-N -1 3 303.145 2.913 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 ZINC000000208841 425545293 /nfs/dbraw/zinc/54/52/93/425545293.db2.gz MNVANNYOELQEAE-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 ZINC000000208841 425545295 /nfs/dbraw/zinc/54/52/95/425545295.db2.gz MNVANNYOELQEAE-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1cccc(F)c1 ZINC000000444106 425561710 /nfs/dbraw/zinc/56/17/10/425561710.db2.gz VSDLXQXUDRIQIW-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccc(F)c1 ZINC000000444106 425561714 /nfs/dbraw/zinc/56/17/14/425561714.db2.gz VSDLXQXUDRIQIW-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1 ZINC000000444054 425562257 /nfs/dbraw/zinc/56/22/57/425562257.db2.gz YOIQSGQANBYHBW-GFCCVEGCSA-N -1 3 300.339 2.632 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 ZINC000000444054 425562259 /nfs/dbraw/zinc/56/22/59/425562259.db2.gz YOIQSGQANBYHBW-GFCCVEGCSA-N -1 3 300.339 2.632 50 30 DFEAHM CC(=NNc1nn2cnnc2c2ccccc21)c1ccccc1[O-] ZINC000013923894 425762098 /nfs/dbraw/zinc/76/20/98/425762098.db2.gz DKSLRAZTISZLPP-YBFXNURJSA-N -1 3 318.340 2.819 50 30 DFEAHM C#CCN1CCC(C(=O)Nc2cc(Cl)cc(C)c2[O-])CC1 ZINC000071909943 426003188 /nfs/dbraw/zinc/00/31/88/426003188.db2.gz SFURLVLFWNRILB-UHFFFAOYSA-N -1 3 306.793 2.638 50 30 DFEAHM Cc1csc(C(C#N)=C([O-])c2ccc(-n3cncn3)c(C)c2)n1 ZINC000076089962 426098822 /nfs/dbraw/zinc/09/88/22/426098822.db2.gz HQAUENQLGGEKJA-CYBMUJFWSA-N -1 3 323.381 2.831 50 30 DFEAHM N#CC(=C([O-])c1ccnc(OCC(F)(F)F)c1)c1ccccn1 ZINC000076824469 426118702 /nfs/dbraw/zinc/11/87/02/426118702.db2.gz IXEJDMLUGZDOIS-NSHDSACASA-N -1 3 321.258 2.908 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3cccc(F)c3F)C12 ZINC000020719524 304624078 /nfs/dbraw/zinc/62/40/78/304624078.db2.gz ZODIPVWDHTVCGD-ZDUSSCGKSA-N -1 3 318.283 2.934 50 30 DFEAHM CC[C@H](C#N)S(=O)(=O)[N-]Cc1csc(-c2ccccc2)n1 ZINC000089941831 332080685 /nfs/dbraw/zinc/08/06/85/332080685.db2.gz QVUJWRIWQUCOEF-CYBMUJFWSA-N -1 3 321.427 2.532 50 30 DFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2c(C)nc3sccn23)C1 ZINC000091475783 193061749 /nfs/dbraw/zinc/06/17/49/193061749.db2.gz SSUMVJJVPVCUTL-INIZCTEOSA-N -1 3 319.430 2.947 50 30 DFEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1 ZINC000012390555 181755880 /nfs/dbraw/zinc/75/58/80/181755880.db2.gz BXWJKHURGSFGQM-AWEZNQCLSA-N -1 3 312.329 2.664 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1F ZINC000000209423 425544996 /nfs/dbraw/zinc/54/49/96/425544996.db2.gz TYWGNYNCRWMMRE-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1F ZINC000000209423 425544999 /nfs/dbraw/zinc/54/49/99/425544999.db2.gz TYWGNYNCRWMMRE-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM [O-]c1cc(O)ccc1/C=N/NC(=S)Nc1ccc(F)cc1 ZINC000001708417 425585739 /nfs/dbraw/zinc/58/57/39/425585739.db2.gz GAXBQBOPPIAGDM-LZYBPNLTSA-N -1 3 305.334 2.557 50 30 DFEAHM Cc1sc([N-]C(=S)NC(=O)c2ccco2)c(C#N)c1C ZINC000002883483 425607313 /nfs/dbraw/zinc/60/73/13/425607313.db2.gz FUVUAEDFEBCWKT-UHFFFAOYSA-N -1 3 305.384 2.956 50 30 DFEAHM CCCCCOc1ccc(C=NNc2nc([O-])cs2)cc1 ZINC000003073055 425607918 /nfs/dbraw/zinc/60/79/18/425607918.db2.gz LXYHEIQLXGJXFS-MHWRWJLKSA-N -1 3 305.403 2.809 50 30 DFEAHM CCOC(=O)c1c(C)[n-]nc1N=NCc1ccccc1Cl ZINC000033384440 521400328 /nfs/dbraw/zinc/40/03/28/521400328.db2.gz IMVKMTYBUCQXOL-PXNMLYILSA-N -1 3 306.753 2.994 50 30 DFEAHM NCCO/N=C(\CCCC(=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC000022059617 527189258 /nfs/dbraw/zinc/18/92/58/527189258.db2.gz KUIZEDQDELAFQK-XDHOZWIPSA-N -1 3 318.295 2.640 50 30 world DFEAHM O=C(C=COn1c(=O)c2ccccc2[n-]c1=S)c1ccccc1 ZINC000035146932 527597790 /nfs/dbraw/zinc/59/77/90/527597790.db2.gz WZVOFMRDBZSWKM-ZHACJKMWSA-N -1 3 324.361 2.510 50 30 DFEAHM C=CCn1cc(CN2CCC[C@](CC3CC3)(C(=O)[O-])C2)cn1 ZINC000091770616 193104978 /nfs/dbraw/zinc/10/49/78/193104978.db2.gz KSJJVGQYNVCGRY-QGZVFWFLSA-N -1 3 303.406 2.536 50 30 DFEAHM Cc1nn(CCC#N)c2nc(C(Cl)(Cl)Cl)[n-]c(=O)c12 ZINC000006982606 181430048 /nfs/dbraw/zinc/43/00/48/181430048.db2.gz FPQNDOJDHCENKF-UHFFFAOYSA-N -1 3 320.567 2.581 50 30 DFEAHM COc1cc(C#N)ccc1OCC(=O)[N-]c1cc(C(C)C)no1 ZINC000023869833 182369881 /nfs/dbraw/zinc/36/98/81/182369881.db2.gz XOAGCYWNRCGKEW-UHFFFAOYSA-N -1 3 315.329 2.696 50 30 DFEAHM CCOC(=O)c1ccc(NC(=O)[C@H](C)c2cncnc2)c([O-])c1 ZINC000328592900 257265186 /nfs/dbraw/zinc/26/51/86/257265186.db2.gz LMXKWYHBPUOKGA-SNVBAGLBSA-N -1 3 315.329 2.751 50 30 DFEAHM COc1c([O-])cc(C=Nc2ccc3nc[nH]c3c2)cc1[N+](=O)[O-] ZINC000059843792 425898552 /nfs/dbraw/zinc/89/85/52/425898552.db2.gz RACOKCYOOZRXRW-FRKPEAEDSA-N -1 3 312.285 2.936 50 30 DFEAHM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C ZINC000000617811 425570766 /nfs/dbraw/zinc/57/07/66/425570766.db2.gz LDCDHVGKTBRGQQ-UHFFFAOYSA-N -1 3 316.382 2.871 50 30 DFEAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2CCCC(=O)C21 ZINC000012389213 425725301 /nfs/dbraw/zinc/72/53/01/425725301.db2.gz PBMHZGDGEPNUFP-CQSZACIVSA-N -1 3 312.329 2.664 50 30 DFEAHM C/C(=N\[O-])c1ccc(N2C(=O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000013771885 425762008 /nfs/dbraw/zinc/76/20/08/425762008.db2.gz HJLSBIOYAYQNPN-LQZLSNDWSA-N -1 3 318.760 2.907 50 30 DFEAHM C=CCSCC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000069454311 425940494 /nfs/dbraw/zinc/94/04/94/425940494.db2.gz BDLXPJBOPRBIMX-UHFFFAOYSA-N -1 3 315.398 2.603 50 30 DFEAHM CCN(CC)C(=O)c1cccc(OC(=O)c2ccc(C#N)[n-]2)c1 ZINC000089967745 185272274 /nfs/dbraw/zinc/27/22/74/185272274.db2.gz WFFCPNXODLASDA-UHFFFAOYSA-N -1 3 311.341 2.588 50 30 DFEAHM Cc1nc[nH]c1-c1cc(-c2ccc([O-])cc2F)nc(N)c1C#N ZINC000071715350 191012613 /nfs/dbraw/zinc/01/26/13/191012613.db2.gz MYCGHZICUKVGQC-UHFFFAOYSA-N -1 3 309.304 2.746 50 30 DFEAHM CCCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[O-] ZINC000000550112 180819562 /nfs/dbraw/zinc/81/95/62/180819562.db2.gz RZBWKTOYFXPVCV-XDHOZWIPSA-N -1 3 307.353 2.937 50 30 DFEAHM Cc1nc(C#N)c([N-]N=Cc2coc3ccc(C)cc3c2=O)o1 ZINC000005559805 181257496 /nfs/dbraw/zinc/25/74/96/181257496.db2.gz XFTYXISGAHBRPQ-CNHKJKLMSA-N -1 3 308.297 2.716 50 30 DFEAHM Cc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1 ZINC000006650955 181365312 /nfs/dbraw/zinc/36/53/12/181365312.db2.gz DMBGDZUMELHDNL-UHFFFAOYSA-N -1 3 309.369 2.743 50 30 DFEAHM O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccccc1 ZINC000017142004 182077028 /nfs/dbraw/zinc/07/70/28/182077028.db2.gz XEYHZVXLZFYBDU-NTEUORMPSA-N -1 3 309.281 2.726 50 30 DFEAHM C#CCOc1ccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)cc1 ZINC000076821074 257211210 /nfs/dbraw/zinc/21/12/10/257211210.db2.gz IMNIYMKUABNZDF-MRXNPFEDSA-N -1 3 305.337 2.596 50 30 DFEAHM COc1cc(OC)cc(C([O-])=C(C#N)C(=O)Nc2ccccc2)c1 ZINC000103504217 425951399 /nfs/dbraw/zinc/95/13/99/425951399.db2.gz TXNJZOYYRBXNOA-MRXNPFEDSA-N -1 3 324.336 2.665 50 30 DFEAHM O=C1C=Cc2ccccc2/C1=C/[N-]S(=O)(=O)c1cccs1 ZINC000103979845 425955863 /nfs/dbraw/zinc/95/58/63/425955863.db2.gz AUXKGDNZANYAPX-RAXLEYEMSA-N -1 3 317.391 2.663 50 30 DFEAHM Cc1ncc(C#N)c([N-]C(=O)c2csc(-c3ccco3)n2)n1 ZINC000072287773 426012703 /nfs/dbraw/zinc/01/27/03/426012703.db2.gz AJBAZACPGRGERP-UHFFFAOYSA-N -1 3 311.326 2.626 50 30 DFEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CCCC(=O)C32)cc1 ZINC000012409366 295228034 /nfs/dbraw/zinc/22/80/34/295228034.db2.gz QIPIRQPBCRQSQK-AWEZNQCLSA-N -1 3 312.329 2.664 50 30 DFEAHM N#C[C@@H]([N-]S(=O)(=O)Cc1cccc(F)c1)C1CCCCC1 ZINC000089775115 332077014 /nfs/dbraw/zinc/07/70/14/332077014.db2.gz HAKGOGVOUQWCDG-OAHLLOKOSA-N -1 3 310.394 2.718 50 30 DFEAHM C=CCN(CCc1ccccc1)C(=O)c1ccc2n[n-]nc2c1 ZINC000058195020 518775005 /nfs/dbraw/zinc/77/50/05/518775005.db2.gz QTVPRPSQFJHMJE-UHFFFAOYSA-N -1 3 306.369 2.829 50 30 DFEAHM C=CCN(Cc1ccccc1OC)C(=O)c1ccc2n[n-]nc2c1 ZINC000055326205 518788493 /nfs/dbraw/zinc/78/84/93/518788493.db2.gz WRYORTCNRQQLNK-UHFFFAOYSA-N -1 3 322.368 2.795 50 30 DFEAHM C=CCOc1ccc(CN(C)C(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000008424610 519031103 /nfs/dbraw/zinc/03/11/03/519031103.db2.gz NNJXMJGKKXJRAB-UHFFFAOYSA-N -1 3 322.368 2.795 50 30 DFEAHM CC/N=C1\SC(CC(=O)[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000027460215 520208818 /nfs/dbraw/zinc/20/88/18/520208818.db2.gz YNZCXRNZEXCJEH-QMLLPTRZSA-N -1 3 312.778 2.639 50 30 DFEAHM CCc1nc(C#N)c([N-]N=Cc2coc3ccc(C)cc3c2=O)o1 ZINC000026841357 522156370 /nfs/dbraw/zinc/15/63/70/522156370.db2.gz UMXLWYBBMQRURP-UFWORHAWSA-N -1 3 322.324 2.970 50 30 DFEAHM O=C([N-]C(=S)N=C1NCCS1)c1cccc2ccccc21 ZINC000000359641 398345511 /nfs/dbraw/zinc/34/55/11/398345511.db2.gz YEDMXSGDOQNRRF-UHFFFAOYSA-N -1 3 315.423 2.547 50 30 DFEAHM CSc1ccc([N-]S(=O)(=O)Cc2ccc(C#N)cc2)cn1 ZINC000095447996 185368187 /nfs/dbraw/zinc/36/81/87/185368187.db2.gz HPFOJMSTKSTNLT-UHFFFAOYSA-N -1 3 319.411 2.617 50 30 DFEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccccc1 ZINC000004070616 181069412 /nfs/dbraw/zinc/06/94/12/181069412.db2.gz CTYDRYNMIHUZGV-GYZOOYGHSA-N -1 3 309.394 2.851 50 30 DFEAHM O=C1[N-]/C(=N\N=C\c2cccs2)S[C@H]1Cc1ccccc1 ZINC000005214305 181217492 /nfs/dbraw/zinc/21/74/92/181217492.db2.gz WFPGZVGOMMUMII-RKPNYOAGSA-N -1 3 315.423 2.912 50 30 DFEAHM O=C1c2cccc([O-])c2C/C1=C\c1cnc(N2CCCC2)nc1 ZINC000065585650 285017512 /nfs/dbraw/zinc/01/75/12/285017512.db2.gz PLLKAKFQDJLQSU-MDWZMJQESA-N -1 3 307.353 2.605 50 30 DFEAHM COc1ccc(NC(=O)COc2ccc(/C(C)=N\[O-])cc2)cc1 ZINC000000546601 425568378 /nfs/dbraw/zinc/56/83/78/425568378.db2.gz BBNQBSHRVTZHTD-UNOMPAQXSA-N -1 3 314.341 2.911 50 30 DFEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccncc1 ZINC000002330739 425592621 /nfs/dbraw/zinc/59/26/21/425592621.db2.gz LIHPXQLNIWSFDH-BOPFTXTBSA-N -1 3 322.364 2.999 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccccc3F)C12 ZINC000012389836 425726033 /nfs/dbraw/zinc/72/60/33/425726033.db2.gz XWLDBZYIYKNUPU-ZDUSSCGKSA-N -1 3 300.293 2.795 50 30 DFEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000096188005 426404889 /nfs/dbraw/zinc/40/48/89/426404889.db2.gz SJTDMAKACIKYNR-GHXNOFRVSA-N -1 3 301.367 2.954 50 30 DFEAHM CC1(C)Cc2c(cc(C#N)c(=O)n2-c2ccc([O-])cc2)C(=O)C1 ZINC000032985418 278394565 /nfs/dbraw/zinc/39/45/65/278394565.db2.gz RXWCNFSLEMXATJ-UHFFFAOYSA-N -1 3 308.337 2.570 50 30 DFEAHM CCOC(=O)c1c(C)[n-]nc1N=NCc1ccccc1Cl ZINC000004344412 398349929 /nfs/dbraw/zinc/34/99/29/398349929.db2.gz IMVKMTYBUCQXOL-UHFFFAOYSA-N -1 3 306.753 2.994 50 30 DFEAHM N#CC(=C([O-])c1ccc(N2CCCC2)nc1)c1ccc(F)cn1 ZINC000097098255 398663899 /nfs/dbraw/zinc/66/38/99/398663899.db2.gz RWNSNTJDYPXECJ-CQSZACIVSA-N -1 3 310.332 2.706 50 30 DFEAHM CC(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000004657238 181132524 /nfs/dbraw/zinc/13/25/24/181132524.db2.gz AAECNJYDZNTKLE-UHFFFAOYSA-N -1 3 307.444 2.968 50 30 DFEAHM CCOC(=O)C1=C(C)NC(=Cc2c([O-])ccc3ccccc32)C1=O ZINC000005690518 181272822 /nfs/dbraw/zinc/27/28/22/181272822.db2.gz FJTDKOSGYQLSRP-GDNBJRDFSA-N -1 3 323.348 2.896 50 30 DFEAHM O=C1[N-]/C(=N/N=C/c2ccco2)S[C@H]1Cc1ccc(F)cc1 ZINC000018209349 182099067 /nfs/dbraw/zinc/09/90/67/182099067.db2.gz WGLAEYIBRKYEBZ-YRUBURHZSA-N -1 3 317.345 2.583 50 30 DFEAHM N#Cc1ccc([N-]c2ccn(Cc3ccccn3)n2)c([N+](=O)[O-])c1 ZINC000068904951 256542595 /nfs/dbraw/zinc/54/25/95/256542595.db2.gz CXAIXCDXYHOVCG-UHFFFAOYSA-N -1 3 320.312 2.850 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccccc1F ZINC000000209431 425544905 /nfs/dbraw/zinc/54/49/05/425544905.db2.gz TYWGNYNCRWMMRE-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1F ZINC000000209431 425544909 /nfs/dbraw/zinc/54/49/09/425544909.db2.gz TYWGNYNCRWMMRE-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3CCCC(=O)C32)c1 ZINC000012390556 425726121 /nfs/dbraw/zinc/72/61/21/425726121.db2.gz BXWJKHURGSFGQM-CQSZACIVSA-N -1 3 312.329 2.664 50 30 DFEAHM Cc1nn(-c2ccccc2)nc1C(=O)[N-]c1sccc1C#N ZINC000014626600 425772636 /nfs/dbraw/zinc/77/26/36/425772636.db2.gz RGNYAIVCQPCLLL-UHFFFAOYSA-N -1 3 309.354 2.761 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccccn1 ZINC000018195604 425789258 /nfs/dbraw/zinc/78/92/58/425789258.db2.gz AXOLGWZPMIIUES-CYBMUJFWSA-N -1 3 310.357 2.711 50 30 DFEAHM COc1nc(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)n[n-]1 ZINC000097048535 426444310 /nfs/dbraw/zinc/44/43/10/426444310.db2.gz XOGGMYAQLYSDSW-UHFFFAOYSA-N -1 3 305.725 2.779 50 30 DFEAHM COc1nnc(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)[n-]1 ZINC000097048535 426444312 /nfs/dbraw/zinc/44/43/12/426444312.db2.gz XOGGMYAQLYSDSW-UHFFFAOYSA-N -1 3 305.725 2.779 50 30 DFEAHM COc1n[n-]c(NC(=O)Cc2c[nH]c3ccc(Cl)cc23)n1 ZINC000097048535 426444314 /nfs/dbraw/zinc/44/43/14/426444314.db2.gz XOGGMYAQLYSDSW-UHFFFAOYSA-N -1 3 305.725 2.779 50 30 DFEAHM CN(C)c1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097141468 426453415 /nfs/dbraw/zinc/45/34/15/426453415.db2.gz QAUDQYVEGMNHMI-GFCCVEGCSA-N -1 3 305.341 2.514 50 30 DFEAHM C/C(=N\[O-])c1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 ZINC000100796919 426483100 /nfs/dbraw/zinc/48/31/00/426483100.db2.gz HJLSBIOYAYQNPN-SBQONWBNSA-N -1 3 318.760 2.907 50 30 DFEAHM Cc1ccc(NC(=O)CSc2[n-]c(C)cc(=O)c2C#N)cc1 ZINC000102090369 426487729 /nfs/dbraw/zinc/48/77/29/426487729.db2.gz NUSAONJUNBKRLV-UHFFFAOYSA-N -1 3 313.382 2.594 50 30 DFEAHM CC(=NNC(=S)Nc1ccc(F)cc1)c1ccc(O)cc1[O-] ZINC000254400461 427220126 /nfs/dbraw/zinc/22/01/26/427220126.db2.gz HRJUCKYDENABCP-UHFFFAOYSA-N -1 3 319.361 2.948 50 30 DFEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1 ZINC000012347175 295233154 /nfs/dbraw/zinc/23/31/54/295233154.db2.gz WPTPINAFVADAAT-ZDUSSCGKSA-N -1 3 311.341 2.688 50 30 DFEAHM CC(C)(C#N)c1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1 ZINC000071920790 518508182 /nfs/dbraw/zinc/50/81/82/518508182.db2.gz DHRKWHPQZIDFLE-OAHLLOKOSA-N -1 3 322.430 2.799 50 30 DFEAHM [O-]c1c(O)cccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000245284474 398381705 /nfs/dbraw/zinc/38/17/05/398381705.db2.gz SBZYLNPUKABZAP-UHFFFAOYSA-N -1 3 312.354 2.527 50 30 DFEAHM CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nc(C)ccc1[O-] ZINC000328626613 398567418 /nfs/dbraw/zinc/56/74/18/398567418.db2.gz FGFFJKPDFURFJX-BXUZGUMPSA-N -1 3 316.361 2.678 50 30 DFEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@H]1Cc1ccccc1 ZINC000004595320 181128429 /nfs/dbraw/zinc/12/84/29/181128429.db2.gz CTYDRYNMIHUZGV-BRFSQIRFSA-N -1 3 309.394 2.851 50 30 DFEAHM CC(C)CC(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000004699764 181139277 /nfs/dbraw/zinc/13/92/77/181139277.db2.gz PBGLXAYCQOHHOK-UHFFFAOYSA-N -1 3 307.444 2.968 50 30 DFEAHM [O-]c1cc(O)ccc1C1=NN/C(=N\c2ccccc2F)SC1 ZINC000005862640 181291149 /nfs/dbraw/zinc/29/11/49/181291149.db2.gz NZIRMHMYAPIOPK-UHFFFAOYSA-N -1 3 317.345 2.965 50 30 DFEAHM O=C1[N-]/C(=N/N=C/c2ccco2)S[C@@H]1Cc1ccc(F)cc1 ZINC000018209354 182098996 /nfs/dbraw/zinc/09/89/96/182098996.db2.gz WGLAEYIBRKYEBZ-LFMVTYOGSA-N -1 3 317.345 2.583 50 30 DFEAHM Cn1c(C(=O)Nc2nnc(-c3ccccn3)[n-]2)cc2ccccc21 ZINC000056810091 184019705 /nfs/dbraw/zinc/01/97/05/184019705.db2.gz SYBDXVXPBJWURO-UHFFFAOYSA-N -1 3 318.340 2.995 50 30 DFEAHM Cn1c(C(=O)Nc2nc(-c3ccccn3)n[n-]2)cc2ccccc21 ZINC000056810091 184019706 /nfs/dbraw/zinc/01/97/06/184019706.db2.gz SYBDXVXPBJWURO-UHFFFAOYSA-N -1 3 318.340 2.995 50 30 DFEAHM Cn1c(C(=O)Nc2n[n-]c(-c3ccccn3)n2)cc2ccccc21 ZINC000056810091 184019707 /nfs/dbraw/zinc/01/97/07/184019707.db2.gz SYBDXVXPBJWURO-UHFFFAOYSA-N -1 3 318.340 2.995 50 30 DFEAHM C#CCOc1ccc(C([O-])=C(C#N)c2nc(C)cc(C)n2)cc1 ZINC000076821069 257210801 /nfs/dbraw/zinc/21/08/01/257210801.db2.gz IMNIYMKUABNZDF-INIZCTEOSA-N -1 3 305.337 2.596 50 30 DFEAHM Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(=O)Nc1ncccc1[O-] ZINC000328612552 257264185 /nfs/dbraw/zinc/26/41/85/257264185.db2.gz PCHFEYOQBCQQSE-FZMZJTMJSA-N -1 3 316.361 2.503 50 30 DFEAHM COc1ccccc1N1CCN(/N=C/c2ccccc2[O-])CC1 ZINC000000230042 425546560 /nfs/dbraw/zinc/54/65/60/425546560.db2.gz DDXOBFYNINANSM-XMHGGMMESA-N -1 3 311.385 2.557 50 30 DFEAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1 ZINC000000382670 425557100 /nfs/dbraw/zinc/55/71/00/425557100.db2.gz ULUCTSKRJMJNAP-UHFFFAOYSA-N -1 3 316.382 2.952 50 30 DFEAHM [O-]C(=Cc1coc2cc3c(cc12)CCC3)NC1=NCCS1 ZINC000044817073 425857978 /nfs/dbraw/zinc/85/79/78/425857978.db2.gz IPAYQGLUXQKGOQ-UHFFFAOYSA-N -1 3 300.383 2.683 50 30 DFEAHM Cc1ccccc1OCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000036714199 425846423 /nfs/dbraw/zinc/84/64/23/425846423.db2.gz ZZYAPBWVMXZGQW-UHFFFAOYSA-N -1 3 300.240 2.799 50 30 DFEAHM Cc1ccccc1OCC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000036714199 425846424 /nfs/dbraw/zinc/84/64/24/425846424.db2.gz ZZYAPBWVMXZGQW-UHFFFAOYSA-N -1 3 300.240 2.799 50 30 DFEAHM CCCCc1ccc(NC(=O)C(C#N)=C([O-])c2cnn(C)c2)cc1 ZINC000103170516 425937982 /nfs/dbraw/zinc/93/79/82/425937982.db2.gz VGIZSUVVPVETNX-MRXNPFEDSA-N -1 3 324.384 2.724 50 30 DFEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2cc(F)ccc2o1 ZINC000102317524 426488481 /nfs/dbraw/zinc/48/84/81/426488481.db2.gz QLNNVKFHWCXZOB-LBPRGKRZSA-N -1 3 323.283 2.928 50 30 DFEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2cc(F)ccc2o1 ZINC000102317526 426488501 /nfs/dbraw/zinc/48/85/01/426488501.db2.gz QLNNVKFHWCXZOB-GFCCVEGCSA-N -1 3 323.283 2.928 50 30 DFEAHM COc1ccc(C([O-])=Cc2nc3c(O)cccc3[nH]c2=O)cc1 ZINC000077024265 185071372 /nfs/dbraw/zinc/07/13/72/185071372.db2.gz UIPTUZJLYJCVIY-UKTHLTGXSA-N -1 3 310.309 2.532 50 30 DFEAHM C[C@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc([O-])c(F)c1 ZINC000584893466 398428439 /nfs/dbraw/zinc/42/84/39/398428439.db2.gz YRQVEKUOSPNCDJ-NSHDSACASA-N -1 3 305.353 2.928 50 30 DFEAHM Cc1ccc(-n2nnnc2C(C#N)=C([O-])c2ccc(F)cc2)cc1 ZINC000016311436 182039720 /nfs/dbraw/zinc/03/97/20/182039720.db2.gz TVPBWVHVIXFVBP-OAHLLOKOSA-N -1 3 321.315 2.600 50 30 DFEAHM C=CCC(O)(CC=C)[C@@H](C)[N-]S(=O)(=O)c1cc(C)cs1 ZINC000670469783 544044926 /nfs/dbraw/zinc/04/49/26/544044926.db2.gz ZFBVYNHXOIZKIQ-GFCCVEGCSA-N -1 3 315.460 2.607 50 30 DFEAHM CCOC(=O)C(=N[N-]c1c(Cl)cccc1Cl)C(C)=O ZINC000000431721 425560790 /nfs/dbraw/zinc/56/07/90/425560790.db2.gz MXEAYFWCOJISNS-XNTDXEJSSA-N -1 3 303.145 2.913 50 30 DFEAHM Cn1cc(Cl)c(C(=O)[N-]c2sc3c(c2C#N)CCC3)n1 ZINC000002775189 425601963 /nfs/dbraw/zinc/60/19/63/425601963.db2.gz YHKSVDGJFDLVRS-UHFFFAOYSA-N -1 3 306.778 2.748 50 30 DFEAHM C=CCC[C@@H](CN1CCC(C(=O)[O-])CC1)Oc1nccs1 ZINC000072435069 426015797 /nfs/dbraw/zinc/01/57/97/426015797.db2.gz RDTLJBRVCIPWCH-ZDUSSCGKSA-N -1 3 310.419 2.653 50 30 DFEAHM Cc1csc(C(C#N)=C([O-])c2ccc(-n3cncn3)c(C)c2)n1 ZINC000076089963 426099441 /nfs/dbraw/zinc/09/94/41/426099441.db2.gz HQAUENQLGGEKJA-ZDUSSCGKSA-N -1 3 323.381 2.831 50 30 DFEAHM CCCCCOc1ccc(C=NNc2nc([O-])cs2)cc1 ZINC000252461398 427172164 /nfs/dbraw/zinc/17/21/64/427172164.db2.gz LXYHEIQLXGJXFS-UHFFFAOYSA-N -1 3 305.403 2.809 50 30 DFEAHM N#CC1([N-]S(=O)(=O)c2cc(F)c(F)c(F)c2)CCCCC1 ZINC000132305933 337383124 /nfs/dbraw/zinc/38/31/24/337383124.db2.gz HBHFUNBTDRRSRS-UHFFFAOYSA-N -1 3 318.320 2.609 50 30 DFEAHM C=C1C[C@@H]2[C@H](C[C@H]1OC([O-])=NC(=O)CN1CCCCC1)C2(C)C ZINC000075284401 398795225 /nfs/dbraw/zinc/79/52/25/398795225.db2.gz HDJPSKKYTOTTMY-QLFBSQMISA-N -1 3 320.433 2.716 50 30 DFEAHM C=C1C[C@@H]2[C@H](C[C@H]1OC(=O)[N-]C(=O)CN1CCCCC1)C2(C)C ZINC000075284401 398795227 /nfs/dbraw/zinc/79/52/27/398795227.db2.gz HDJPSKKYTOTTMY-QLFBSQMISA-N -1 3 320.433 2.716 50 30 DFEAHM C=CC[C@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)[O-])c2)C1 ZINC000091547743 193071487 /nfs/dbraw/zinc/07/14/87/193071487.db2.gz WBGLKOZBEWSUSS-SFHVURJKSA-N -1 3 319.401 2.544 50 30 DFEAHM CC(=O)Nc1ccccc1C(=O)OC/C(=N\[O-])c1ccccc1 ZINC000102519898 425922498 /nfs/dbraw/zinc/92/24/98/425922498.db2.gz BTQXJYJBIHEPJZ-KNTRCKAVSA-N -1 3 312.325 2.680 50 30 DFEAHM Cc1c(/N=C/c2ccc(O)cc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000000061263 425533588 /nfs/dbraw/zinc/53/35/88/425533588.db2.gz ZEQOCKGPOZWQGS-YBFXNURJSA-N -1 3 323.352 2.646 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1cccc(F)c1 ZINC000004149813 425616001 /nfs/dbraw/zinc/61/60/01/425616001.db2.gz CTEZIVZHEPGUNS-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@H]1c1cccc(F)c1 ZINC000004149813 425616004 /nfs/dbraw/zinc/61/60/04/425616004.db2.gz CTEZIVZHEPGUNS-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccncc1 ZINC000018195878 425789354 /nfs/dbraw/zinc/78/93/54/425789354.db2.gz IKGURNBFWJTJGQ-GFCCVEGCSA-N -1 3 310.357 2.711 50 30 DFEAHM Cc1cc(C)n(CC(=O)Nc2n[n-]c(-c3ccccc3F)n2)n1 ZINC000071890762 425999862 /nfs/dbraw/zinc/99/98/62/425999862.db2.gz KGQZBPRUNNGBIZ-UHFFFAOYSA-N -1 3 314.324 2.712 50 30 DFEAHM COc1ccc(NC(=O)C(C#N)=C([O-])c2oc(C)cc2C)cc1 ZINC000175114780 426280676 /nfs/dbraw/zinc/28/06/76/426280676.db2.gz QQBWGIOHQOADRM-CQSZACIVSA-N -1 3 312.325 2.866 50 30 DFEAHM C=CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)[O-])c2)C1 ZINC000091547742 426341757 /nfs/dbraw/zinc/34/17/57/426341757.db2.gz WBGLKOZBEWSUSS-GOSISDBHSA-N -1 3 319.401 2.544 50 30 DFEAHM CC(=NNc1nn2cnnc2c2ccccc21)c1ccccc1[O-] ZINC000100819682 426483191 /nfs/dbraw/zinc/48/31/91/426483191.db2.gz DKSLRAZTISZLPP-ODLFYWEKSA-N -1 3 318.340 2.819 50 30 DFEAHM COc1cc(C=NNC(C)(C)C)cc(Br)c1[O-] ZINC000254350052 427220547 /nfs/dbraw/zinc/22/05/47/427220547.db2.gz JJNSFCBTFPBUKO-UHFFFAOYSA-N -1 3 301.184 2.885 50 30 DFEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccccc3F)C12 ZINC000012389837 304623820 /nfs/dbraw/zinc/62/38/20/304623820.db2.gz XWLDBZYIYKNUPU-CYBMUJFWSA-N -1 3 300.293 2.795 50 30 DFEAHM Cc1nonc1C(=O)[N-]c1nc(-c2cccc(C#N)c2)cs1 ZINC000095434594 185364406 /nfs/dbraw/zinc/36/44/06/185364406.db2.gz UYPDLRCCLPAEPH-UHFFFAOYSA-N -1 3 311.326 2.626 50 30 DFEAHM Cc1ncc(CO)c(C=NNc2ccc3ccccc3n2)c1[O-] ZINC000004719135 181141671 /nfs/dbraw/zinc/14/16/71/181141671.db2.gz MVVKIGZQNFCEEH-DJKKODMXSA-N -1 3 308.341 2.582 50 30 DFEAHM Cc1ncc(CO)c(C=NN=c2ccc3ccccc3[nH]2)c1[O-] ZINC000004719135 181141672 /nfs/dbraw/zinc/14/16/72/181141672.db2.gz MVVKIGZQNFCEEH-DJKKODMXSA-N -1 3 308.341 2.582 50 30 DFEAHM Cn1nccc1C(=O)/C=C/c1cc(Br)ccc1[O-] ZINC000006827506 181395859 /nfs/dbraw/zinc/39/58/59/181395859.db2.gz ZBMYKPIJILRJHY-DUXPYHPUSA-N -1 3 307.147 2.784 50 30 DFEAHM CC[C@H](C#N)NC(=O)c1ccc(C(=O)c2cccc([O-])c2)cc1 ZINC000189303442 256592200 /nfs/dbraw/zinc/59/22/00/256592200.db2.gz GLASFICQCNEHFN-OAHLLOKOSA-N -1 3 308.337 2.655 50 30 DFEAHM N#Cc1ccccc1CSCCNC(=O)c1ccccc1[O-] ZINC000057746018 425897158 /nfs/dbraw/zinc/89/71/58/425897158.db2.gz MFVLLHUHNJRXKO-UHFFFAOYSA-N -1 3 312.394 2.927 50 30 DFEAHM CC1(C)[C@H]2C[C@@H]1[C@@H](Cn1ccc3[n-]c(=O)c(C#N)cc3c1=O)CC2 ZINC000067908239 425914502 /nfs/dbraw/zinc/91/45/02/425914502.db2.gz CPNTUKNYOGYXTP-UXIGCNINSA-N -1 3 323.396 2.634 50 30 DFEAHM Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1ccccc1[O-] ZINC000000067542 425533321 /nfs/dbraw/zinc/53/33/21/425533321.db2.gz DNHIEPKJLVORER-MHWRWJLKSA-N -1 3 304.371 2.823 50 30 DFEAHM CC([O-])=C(N=Nc1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003123170 425610180 /nfs/dbraw/zinc/61/01/80/425610180.db2.gz BUVCHNHXDDGMDL-FBMGVBCBSA-N -1 3 316.382 2.783 50 30 DFEAHM CC(=O)/C(=N\[N-]c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003123170 425610185 /nfs/dbraw/zinc/61/01/85/425610185.db2.gz BUVCHNHXDDGMDL-FBMGVBCBSA-N -1 3 316.382 2.783 50 30 DFEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000000435518 425560776 /nfs/dbraw/zinc/56/07/76/425560776.db2.gz QZOYDHKNUZPFRK-MRXNPFEDSA-N -1 3 324.336 2.579 50 30 DFEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccccn2)cc1 ZINC000000435518 425560778 /nfs/dbraw/zinc/56/07/78/425560778.db2.gz QZOYDHKNUZPFRK-MRXNPFEDSA-N -1 3 324.336 2.579 50 30 DFEAHM C#CCN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000001146838 425575451 /nfs/dbraw/zinc/57/54/51/425575451.db2.gz YKFSOKZWZCTYFN-YRNVUSSQSA-N -1 3 323.757 2.724 50 30 DFEAHM CC(C)(C)OC(=O)N[C@@H](CC(=O)N[O-])c1ccc(Cl)cc1 ZINC000035629909 425844487 /nfs/dbraw/zinc/84/44/87/425844487.db2.gz BBSBZZOMENOXHG-NSHDSACASA-N -1 3 314.769 2.801 50 30 DFEAHM COC(=O)c1cccc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000048813205 425877541 /nfs/dbraw/zinc/87/75/41/425877541.db2.gz CGRMMOQYVLRSEC-ZDUSSCGKSA-N -1 3 319.320 2.840 50 30 DFEAHM CCc1cc(C#N)c([N-]C(=O)c2csc(NC(C)=O)n2)s1 ZINC000076040687 426095228 /nfs/dbraw/zinc/09/52/28/426095228.db2.gz UCWIZTIAFHMUTM-UHFFFAOYSA-N -1 3 320.399 2.849 50 30 DFEAHM O=C(Cn1ccc2ccccc21)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095477626 426373602 /nfs/dbraw/zinc/37/36/02/426373602.db2.gz PRAHSEMDGQGHCZ-CYBMUJFWSA-N -1 3 311.345 2.899 50 30 DFEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccco1)CCC2 ZINC000000284393 294865683 /nfs/dbraw/zinc/86/56/83/294865683.db2.gz DGPPMJDIRPQYOD-UHFFFAOYSA-N -1 3 317.395 2.828 50 30 DFEAHM COc1cc(/C=C2/Cc3c(cccc3[O-])C2=O)cc(OC)c1O ZINC000096931935 185392428 /nfs/dbraw/zinc/39/24/28/185392428.db2.gz HSRKPMRDVDEBEJ-WDZFZDKYSA-N -1 3 312.321 2.937 50 30 DFEAHM C=CCn1nnc([N-]C(=O)c2sc3ccccc3c2Cl)n1 ZINC000008991865 425679529 /nfs/dbraw/zinc/67/95/29/425679529.db2.gz UFWVKGMJFQYPNB-UHFFFAOYSA-N -1 3 319.777 2.980 50 30 DFEAHM CCOC(=O)c1c(C)[n-]nc1N=NCc1ccc(F)c(F)c1 ZINC000004336900 425618277 /nfs/dbraw/zinc/61/82/77/425618277.db2.gz JXNSEKLWIQROMD-REZTVBANSA-N -1 3 308.288 2.619 50 30 DFEAHM Cc1sc2c(c1C)c(=O)[nH]c1c(-c3ccccc3)c([O-])cn12 ZINC000004838340 425620875 /nfs/dbraw/zinc/62/08/75/425620875.db2.gz BJCCFRNKEWWGML-UHFFFAOYSA-N -1 3 310.378 2.866 50 30 DFEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccccn2)C1 ZINC000012324861 425723016 /nfs/dbraw/zinc/72/30/16/425723016.db2.gz DTDXQKRGXGIRAA-ZDUSSCGKSA-N -1 3 311.345 2.687 50 30 DFEAHM N#CC(=C([O-])c1ccnc(OCC(F)(F)F)c1)c1ccccn1 ZINC000076824462 426118302 /nfs/dbraw/zinc/11/83/02/426118302.db2.gz IXEJDMLUGZDOIS-LLVKDONJSA-N -1 3 321.258 2.908 50 30 DFEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cnc(NC(C)C)nc2)C1 ZINC000092028334 426346354 /nfs/dbraw/zinc/34/63/54/426346354.db2.gz YZYKAMPMFGXZCA-QGZVFWFLSA-N -1 3 318.421 2.540 50 30 DFEAHM O=C(Cn1ccc2ccccc21)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095477625 426373557 /nfs/dbraw/zinc/37/35/57/426373557.db2.gz PRAHSEMDGQGHCZ-ZDUSSCGKSA-N -1 3 311.345 2.899 50 30 DFEAHM COc1ccc(-c2n[nH]cc2C([O-])=C(C#N)c2ccccn2)cc1 ZINC000097094595 426448520 /nfs/dbraw/zinc/44/85/20/426448520.db2.gz NIKUHTFAPAOIQU-CQSZACIVSA-N -1 3 318.336 2.970 50 30 DFEAHM CN(C)c1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccn1 ZINC000097141469 426452712 /nfs/dbraw/zinc/45/27/12/426452712.db2.gz QAUDQYVEGMNHMI-LBPRGKRZSA-N -1 3 305.341 2.514 50 30 DFEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1 ZINC000012347164 295252908 /nfs/dbraw/zinc/25/29/08/295252908.db2.gz WPTPINAFVADAAT-CYBMUJFWSA-N -1 3 311.341 2.688 50 30 DFEAHM O=c1c2c3c(sc2nc2n1CCCCC2)/C(=N/[O-])CCC3 ZINC000017903265 304815955 /nfs/dbraw/zinc/81/59/55/304815955.db2.gz OQJQNAOOXIYDPZ-LICLKQGHSA-N -1 3 303.387 2.699 50 30 DFEAHM CC[C@@H](C#N)S(=O)(=O)[N-]Cc1csc(-c2ccccc2)n1 ZINC000089941830 332080563 /nfs/dbraw/zinc/08/05/63/332080563.db2.gz QVUJWRIWQUCOEF-ZDUSSCGKSA-N -1 3 321.427 2.532 50 30 DFEAHM COc1nnc(NC(=O)c2ccc(F)cc2C(F)(F)F)[n-]1 ZINC000097233780 337382498 /nfs/dbraw/zinc/38/24/98/337382498.db2.gz OEBKGCHPKFWLFB-UHFFFAOYSA-N -1 3 304.203 2.608 50 30 DFEAHM COc1nc(NC(=O)c2ccc(F)cc2C(F)(F)F)n[n-]1 ZINC000097233780 337382499 /nfs/dbraw/zinc/38/24/99/337382499.db2.gz OEBKGCHPKFWLFB-UHFFFAOYSA-N -1 3 304.203 2.608 50 30 DFEAHM COc1n[n-]c(NC(=O)c2ccc(F)cc2C(F)(F)F)n1 ZINC000097233780 337382500 /nfs/dbraw/zinc/38/25/00/337382500.db2.gz OEBKGCHPKFWLFB-UHFFFAOYSA-N -1 3 304.203 2.608 50 30 DFEAHM C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccc2n[n-]nc2c1 ZINC000058180603 518782243 /nfs/dbraw/zinc/78/22/43/518782243.db2.gz VBOJAWQBQOZBRR-UHFFFAOYSA-N -1 3 322.368 2.795 50 30 DFEAHM CCCCCCCc1c([O-])nc(SCC[NH+](C)C)[n-]c1=O ZINC000017527442 520069630 /nfs/dbraw/zinc/06/96/30/520069630.db2.gz OJTBXBHJBYZDIZ-UHFFFAOYSA-N -1 3 313.467 2.642 50 30 DFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2ccc(OCC)nc2)C1 ZINC000091575383 193074196 /nfs/dbraw/zinc/07/41/96/193074196.db2.gz VMXPDVCFUHZJIP-KRWDZBQOSA-N -1 3 304.390 2.723 50 30 DFEAHM C=CCNC(=S)N=NCc1cc(Br)ccc1[O-] ZINC000016711704 182058604 /nfs/dbraw/zinc/05/86/04/182058604.db2.gz GUTDAZJLDXFFDD-AUWJEWJLSA-N -1 3 314.208 2.550 50 30 DFEAHM Cc1ccccc1NC(=N)Nc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000020101104 182187244 /nfs/dbraw/zinc/18/72/44/182187244.db2.gz PMCLASDMVKIDKV-UHFFFAOYSA-N -1 3 319.368 2.804 50 30 DFEAHM CCOc1cccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1 ZINC000058281010 184099256 /nfs/dbraw/zinc/09/92/56/184099256.db2.gz TZCJDOBVESDXMS-HNNXBMFYSA-N -1 3 324.384 2.893 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1 ZINC000000444053 425562040 /nfs/dbraw/zinc/56/20/40/425562040.db2.gz YOIQSGQANBYHBW-LBPRGKRZSA-N -1 3 300.339 2.632 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 ZINC000000444053 425562046 /nfs/dbraw/zinc/56/20/46/425562046.db2.gz YOIQSGQANBYHBW-LBPRGKRZSA-N -1 3 300.339 2.632 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1cccc(F)c1 ZINC000000444107 425562343 /nfs/dbraw/zinc/56/23/43/425562343.db2.gz VSDLXQXUDRIQIW-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(F)c1 ZINC000000444107 425562346 /nfs/dbraw/zinc/56/23/46/425562346.db2.gz VSDLXQXUDRIQIW-OAHLLOKOSA-N -1 3 312.300 2.710 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1F ZINC000000523563 425565905 /nfs/dbraw/zinc/56/59/05/425565905.db2.gz UXBLGCGXRGKAES-LBPRGKRZSA-N -1 3 318.329 2.771 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F ZINC000000523563 425565908 /nfs/dbraw/zinc/56/59/08/425565908.db2.gz UXBLGCGXRGKAES-LBPRGKRZSA-N -1 3 318.329 2.771 50 30 DFEAHM Cc1nc(N=C(N)[N-]C(=O)Nc2ccccc2)nc2ccccc12 ZINC000012436464 425727279 /nfs/dbraw/zinc/72/72/79/425727279.db2.gz ORHFLZOARRXFNU-UHFFFAOYSA-N -1 3 320.356 2.897 50 30 DFEAHM CCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)C1CCCC1 ZINC000045487742 425861445 /nfs/dbraw/zinc/86/14/45/425861445.db2.gz JCMPDHSMDFSIHN-UHFFFAOYSA-N -1 3 315.417 2.587 50 30 DFEAHM C[C@@H](OC(=O)c1ccc([O-])cc1)C(=O)Nc1sccc1C#N ZINC000032774230 425839741 /nfs/dbraw/zinc/83/97/41/425839741.db2.gz RRKUCGKLZFRLMJ-SECBINFHSA-N -1 3 316.338 2.509 50 30 DFEAHM COc1cccc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)c1 ZINC000103504015 425951491 /nfs/dbraw/zinc/95/14/91/425951491.db2.gz QWECABGTZVXEGT-MRXNPFEDSA-N -1 3 308.337 2.965 50 30 DFEAHM C=CCc1cccc(C=NN2CCN(c3ccccn3)CC2)c1[O-] ZINC000254303474 427219339 /nfs/dbraw/zinc/21/93/39/427219339.db2.gz TVBUYXZUPKXZPA-UHFFFAOYSA-N -1 3 322.412 2.672 50 30 DFEAHM N#Cc1cccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3)c1 ZINC000170621189 399012852 /nfs/dbraw/zinc/01/28/52/399012852.db2.gz HXOMGKHOMHTSIZ-UHFFFAOYSA-N -1 3 313.382 2.717 50 30 DFEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2nc(C)n3ccccc23)C1 ZINC000091872650 193121326 /nfs/dbraw/zinc/12/13/26/193121326.db2.gz PASSCAFDPTUFNZ-SFHVURJKSA-N -1 3 313.401 2.886 50 30 DFEAHM C=CC[N-]S(=O)(=O)c1cc(Cl)c(OCC)cc1Cl ZINC000011566144 425710250 /nfs/dbraw/zinc/71/02/50/425710250.db2.gz QDLKRZMSHUMTHJ-UHFFFAOYSA-N -1 3 310.202 2.856 50 30 DFEAHM C#CCN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000013939692 425762452 /nfs/dbraw/zinc/76/24/52/425762452.db2.gz YKFSOKZWZCTYFN-XFFZJAGNSA-N -1 3 323.757 2.724 50 30 DFEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@H]1COc2ccccc2C1 ZINC000048275826 425874048 /nfs/dbraw/zinc/87/40/48/425874048.db2.gz WWNYBTUMWBWQPR-GFCCVEGCSA-N -1 3 321.340 2.706 50 30 DFEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@H]1COc2ccccc2C1 ZINC000048275826 425874049 /nfs/dbraw/zinc/87/40/49/425874049.db2.gz WWNYBTUMWBWQPR-GFCCVEGCSA-N -1 3 321.340 2.706 50 30 DFEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@H]1COc2ccccc2C1 ZINC000048275826 425874050 /nfs/dbraw/zinc/87/40/50/425874050.db2.gz WWNYBTUMWBWQPR-GFCCVEGCSA-N -1 3 321.340 2.706 50 30 DFEAHM Cc1ccc(N(CCC#N)C(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000171028959 426165866 /nfs/dbraw/zinc/16/58/66/426165866.db2.gz LIVIJCBRUNPKBD-UHFFFAOYSA-N -1 3 305.341 2.827 50 30 DFEAHM COc1ccc(NC(=O)C(C#N)=C([O-])c2oc(C)cc2C)cc1 ZINC000175114798 426280590 /nfs/dbraw/zinc/28/05/90/426280590.db2.gz QQBWGIOHQOADRM-AWEZNQCLSA-N -1 3 312.325 2.866 50 30 DFEAHM CCOc1cccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1 ZINC000058281009 521326769 /nfs/dbraw/zinc/32/67/69/521326769.db2.gz TZCJDOBVESDXMS-OAHLLOKOSA-N -1 3 324.384 2.893 50 30 DFEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(C(C)C)cc2)n1 ZINC000013634040 521344140 /nfs/dbraw/zinc/34/41/40/521344140.db2.gz YBFSZVKEYSOFPD-UHFFFAOYSA-N -1 3 313.405 2.904 50 30 DFEAHM CCc1ccccc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000005270127 181224773 /nfs/dbraw/zinc/22/47/73/181224773.db2.gz OEQKANAULAXXFO-UHFFFAOYSA-N -1 3 323.396 2.997 50 30 DFEAHM Cc1nc(-c2cccc(C([O-])=C(C#N)c3ccccn3)c2)no1 ZINC000076089811 398839304 /nfs/dbraw/zinc/83/93/04/398839304.db2.gz BHDOKFLJNXGUAT-AWEZNQCLSA-N -1 3 304.309 2.930 50 30 DFEAHM Cc1csc(N=NCc2cc(Br)ccc2[O-])n1 ZINC000004749510 425620892 /nfs/dbraw/zinc/62/08/92/425620892.db2.gz MFUNEWKORRMMRX-WLRTZDKTSA-N -1 3 312.192 3.366 50 30 DFEAHM Cc1nnsc1C(=O)[N-]c1sc2c(c1C#N)CCCC2 ZINC000009250872 425683268 /nfs/dbraw/zinc/68/32/68/425683268.db2.gz QUIYSPQSVPRFKR-UHFFFAOYSA-N -1 3 304.400 2.911 50 30 DFEAHM CCCCc1ccc(NC(=O)C(C#N)=C([O-])c2cnn(C)c2)cc1 ZINC000103170514 425938300 /nfs/dbraw/zinc/93/83/00/425938300.db2.gz VGIZSUVVPVETNX-INIZCTEOSA-N -1 3 324.384 2.724 50 30 DFEAHM COc1ccsc1S(=O)(=O)[N-][C@H](C#N)C1CCCCC1 ZINC000095439310 426373853 /nfs/dbraw/zinc/37/38/53/426373853.db2.gz PEVCKDMSBSNSID-LLVKDONJSA-N -1 3 314.432 2.507 50 30 DFEAHM COc1ccc(/C=N/c2sc(C)c(C)c2C(N)=O)cc1[O-] ZINC000096570043 426438602 /nfs/dbraw/zinc/43/86/02/426438602.db2.gz SVERXHVLHOKIQO-REZTVBANSA-N -1 3 304.371 2.929 50 30 DFEAHM CN(C)c1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1 ZINC000012347206 289411892 /nfs/dbraw/zinc/41/18/92/289411892.db2.gz UQUGGJVEBPSEMO-CQSZACIVSA-N -1 3 324.384 2.746 50 30 DFEAHM COC(=O)c1cc(/N=C\c2ccccc2[O-])cc(C(=O)OC)c1 ZINC000005287605 181226720 /nfs/dbraw/zinc/22/67/20/181226720.db2.gz LOZQXOFTASEBSI-ZDLGFXPLSA-N -1 3 313.309 2.716 50 30 DFEAHM Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccccc2[O-])c(C)c1 ZINC000017054650 182072086 /nfs/dbraw/zinc/07/20/86/182072086.db2.gz HEFRIWDMNXRZLJ-LICLKQGHSA-N -1 3 318.398 2.630 50 30 DFEAHM Cc1nc(NC(=N)Nc2cccc3ccccc32)[n-]c(=O)c1C ZINC000017122382 182076135 /nfs/dbraw/zinc/07/61/35/182076135.db2.gz RBOSAQKLRDQIBW-UHFFFAOYSA-N -1 3 307.357 2.598 50 30 DFEAHM N#C/C(=N\[N-]c1ccc(F)cc1)S(=O)(=O)c1cccs1 ZINC000000096516 425536129 /nfs/dbraw/zinc/53/61/29/425536129.db2.gz DXZGHOKMLXMLBH-LFIBNONCSA-N -1 3 309.347 2.610 50 30 DFEAHM CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1[O-] ZINC000000547971 425567369 /nfs/dbraw/zinc/56/73/69/425567369.db2.gz HFDHOXWNDFGXLZ-YBFXNURJSA-N -1 3 323.352 2.642 50 30 DFEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000017729833 425787877 /nfs/dbraw/zinc/78/78/77/425787877.db2.gz XPMWFCWPIHZRPD-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000017729833 425787880 /nfs/dbraw/zinc/78/78/80/425787880.db2.gz XPMWFCWPIHZRPD-HNNXBMFYSA-N -1 3 312.300 2.710 50 30 DFEAHM