smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cccc(NC(=O)CC2SC(=NN=C(C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000012378807 518431947 /nfs/dbraw/zinc/43/19/47/518431947.db2.gz ZACPRRJPVSGZGR-SAMQYFKISA-N 0 2 442.928 3.883 50 30 IHEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C(C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000012378807 518431955 /nfs/dbraw/zinc/43/19/55/518431955.db2.gz ZACPRRJPVSGZGR-SAMQYFKISA-N 0 2 442.928 3.883 50 30 IHEALN Cc1cc(-n2c(C)cc(C(=O)CSc3[nH]c(=O)cc(C(F)(F)F)c3C#N)c2C)no1 ZINC000009643959 562974750 /nfs/dbraw/zinc/97/47/50/562974750.db2.gz VERAVGXZNGAJPR-UHFFFAOYSA-N 0 2 436.415 3.944 50 30 IHEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1 ZINC000034764308 568867212 /nfs/dbraw/zinc/86/72/12/568867212.db2.gz MUCIFUJGLKZEQV-UHFFFAOYSA-N 0 2 432.524 3.881 50 30 IHEALN COC(=O)c1ccccc1NC(=O)CC1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000252621861 569201787 /nfs/dbraw/zinc/20/17/87/569201787.db2.gz NIFISQYFINLEOK-SFHVURJKSA-N 0 2 438.509 3.962 50 30 IHEALN COC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000252621861 569201788 /nfs/dbraw/zinc/20/17/88/569201788.db2.gz NIFISQYFINLEOK-SFHVURJKSA-N 0 2 438.509 3.962 50 30 IHEALN COc1ccc(NC(=O)CC2SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)c(OC)c1 ZINC000252625041 569202995 /nfs/dbraw/zinc/20/29/95/569202995.db2.gz QBOGSZBJQAPPCI-LJQANCHMSA-N 0 2 427.526 3.911 50 30 IHEALN COc1ccc(NC(=O)CC2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c([N+](=O)[O-])c1 ZINC000252625612 569203202 /nfs/dbraw/zinc/20/32/02/569203202.db2.gz QNPOIMRPAVJMNQ-MRXNPFEDSA-N 0 2 448.888 3.847 50 30 IHEALN COc1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c([N+](=O)[O-])c1 ZINC000252625612 569203203 /nfs/dbraw/zinc/20/32/03/569203203.db2.gz QNPOIMRPAVJMNQ-MRXNPFEDSA-N 0 2 448.888 3.847 50 30 IHEALN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 ZINC000009042037 569497645 /nfs/dbraw/zinc/49/76/45/569497645.db2.gz FHLSDKDNFRUQEL-UHFFFAOYSA-N 0 2 434.477 3.628 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000009971538 569576296 /nfs/dbraw/zinc/57/62/96/569576296.db2.gz JKGGMVQHLCKETR-RYFGYPJOSA-N 0 2 446.326 3.652 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000009971538 569576297 /nfs/dbraw/zinc/57/62/97/569576297.db2.gz JKGGMVQHLCKETR-RYFGYPJOSA-N 0 2 446.326 3.652 50 30 IHEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C(/C)c2ccc(Cl)cc2)NC1=O ZINC000012378852 524602031 /nfs/dbraw/zinc/60/20/31/524602031.db2.gz NKOWHBMCORUFAA-KZKMUKRCSA-N 0 2 430.917 3.689 50 30 IHEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc(Cl)cc2)NC1=O ZINC000012378852 524602046 /nfs/dbraw/zinc/60/20/46/524602046.db2.gz NKOWHBMCORUFAA-KZKMUKRCSA-N 0 2 430.917 3.689 50 30 IHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1 ZINC000012688627 526427743 /nfs/dbraw/zinc/42/77/43/526427743.db2.gz JYXQRKXUPQAUFF-CQSZACIVSA-N 0 2 433.946 3.781 50 30 IHEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1 ZINC000012688627 526427749 /nfs/dbraw/zinc/42/77/49/526427749.db2.gz JYXQRKXUPQAUFF-CQSZACIVSA-N 0 2 433.946 3.781 50 30 IHEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC)cc1 ZINC000009846466 556313420 /nfs/dbraw/zinc/31/34/20/556313420.db2.gz WIODVXWVBKSAMS-FNWSHLARSA-N 0 2 425.510 3.844 50 30 IHEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CC)cc1 ZINC000009846466 556313426 /nfs/dbraw/zinc/31/34/26/556313426.db2.gz WIODVXWVBKSAMS-FNWSHLARSA-N 0 2 425.510 3.844 50 30 IHEALN Cc1cc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)nc(C)n1 ZINC000015837016 556555683 /nfs/dbraw/zinc/55/56/83/556555683.db2.gz ZQZODLGPPGONRJ-QXMHVHEDSA-N 0 2 426.473 3.842 50 30 IHEALN CCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436758 557322933 /nfs/dbraw/zinc/32/29/33/557322933.db2.gz JEISALBHELUSEQ-ORMOWBNMSA-N 0 2 447.241 3.820 50 30 IHEALN CCOC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436758 557322935 /nfs/dbraw/zinc/32/29/35/557322935.db2.gz JEISALBHELUSEQ-ORMOWBNMSA-N 0 2 447.241 3.820 50 30 IHEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000002947426 557684749 /nfs/dbraw/zinc/68/47/49/557684749.db2.gz IFKJTIOFFICHQU-MHWRWJLKSA-N 0 2 426.856 3.888 50 30 IHEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000001185212 568833151 /nfs/dbraw/zinc/83/31/51/568833151.db2.gz BOQZYUUQMGOPNZ-YVLHZVERSA-N 0 2 426.856 3.839 50 30 IHEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000252626258 569203289 /nfs/dbraw/zinc/20/32/89/569203289.db2.gz QZHXDWAREAENGR-UHFFFAOYSA-N 0 2 446.532 3.926 50 30 IHEALN Oc1c(Br)cc(CN=NC(=S)NCc2ccco2)cc1Br ZINC000013657888 526321872 /nfs/dbraw/zinc/32/18/72/526321872.db2.gz NXYHMVNOZCEPCO-UBKPWBPPSA-N 0 2 433.125 3.920 50 30 IHEALN COc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001312235 555689656 /nfs/dbraw/zinc/68/96/56/555689656.db2.gz VHIROAOVXFYNOP-OAHLLOKOSA-N 0 2 434.315 3.706 50 30 IHEALN COc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001312235 555689658 /nfs/dbraw/zinc/68/96/58/555689658.db2.gz VHIROAOVXFYNOP-OAHLLOKOSA-N 0 2 434.315 3.706 50 30 IHEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102798537 557388986 /nfs/dbraw/zinc/38/89/86/557388986.db2.gz IZWWZGYBCUGTFO-IBOXJLQUSA-N 0 2 440.412 3.520 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)nc1C ZINC000102863583 557403581 /nfs/dbraw/zinc/40/35/81/557403581.db2.gz OLWMAARCGJQCMY-MRPLLJTBSA-N 0 2 444.490 3.909 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccc(Cl)cc3)S2)cc1OC ZINC000008763522 569474387 /nfs/dbraw/zinc/47/43/87/569474387.db2.gz WIKCDDVPBOCQSB-NMONLQQWSA-N 0 2 431.901 3.552 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc(Cl)cc3)S2)cc1OC ZINC000008763522 569474388 /nfs/dbraw/zinc/47/43/88/569474388.db2.gz WIKCDDVPBOCQSB-NMONLQQWSA-N 0 2 431.901 3.552 50 30 IHEALN C/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000008771346 569475188 /nfs/dbraw/zinc/47/51/88/569475188.db2.gz NNWCDPOUTPKWAD-BBJJLJPOSA-N 0 2 436.537 3.678 50 30 IHEALN C/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000008771346 569475189 /nfs/dbraw/zinc/47/51/89/569475189.db2.gz NNWCDPOUTPKWAD-BBJJLJPOSA-N 0 2 436.537 3.678 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccco2)nc1C ZINC000008779351 569475534 /nfs/dbraw/zinc/47/55/34/569475534.db2.gz GWQIPNFIHJZACH-OAHLLOKOSA-N 0 2 442.449 3.906 50 30 IHEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000009428699 569533595 /nfs/dbraw/zinc/53/35/95/569533595.db2.gz IPCBVLAHJYVLGK-SXGWCWSVSA-N 0 2 426.856 3.758 50 30 IHEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2C)cc1 ZINC000009846329 569570982 /nfs/dbraw/zinc/57/09/82/569570982.db2.gz CAWFPQHCQDGRFT-JHGXHUTESA-N 0 2 429.473 3.593 50 30 IHEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1 ZINC000009846329 569570983 /nfs/dbraw/zinc/57/09/83/569570983.db2.gz CAWFPQHCQDGRFT-JHGXHUTESA-N 0 2 429.473 3.593 50 30 IHEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780341 555554751 /nfs/dbraw/zinc/55/47/51/555554751.db2.gz VULYLHMDYLBPIG-SFHVURJKSA-N 0 2 432.270 3.955 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccco2)nc1C ZINC000009333862 556283158 /nfs/dbraw/zinc/28/31/58/556283158.db2.gz ZGXREWNPPLHHFW-AWEZNQCLSA-N 0 2 428.422 3.597 50 30 IHEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 ZINC000033897160 556722257 /nfs/dbraw/zinc/72/22/57/556722257.db2.gz IIGYSUHTZWGBAY-GDNBJRDFSA-N 0 2 440.839 3.876 50 30 IHEALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(C#N)c2)s1 ZINC000033306449 557084910 /nfs/dbraw/zinc/08/49/10/557084910.db2.gz UCVNUYZJERFPBS-SOFGYWHQSA-N 0 2 428.495 3.846 50 30 IHEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 ZINC000000724783 557153305 /nfs/dbraw/zinc/15/33/05/557153305.db2.gz HWECMCPPOWKXJS-KRWDZBQOSA-N 0 2 442.928 3.883 50 30 IHEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 ZINC000000724783 557153307 /nfs/dbraw/zinc/15/33/07/557153307.db2.gz HWECMCPPOWKXJS-KRWDZBQOSA-N 0 2 442.928 3.883 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102932519 557413117 /nfs/dbraw/zinc/41/31/17/557413117.db2.gz OVRZEWSEIOLBNL-GHNGSUTGSA-N 0 2 430.298 3.826 50 30 IHEALN COC(=O)CC1S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000103441666 557437218 /nfs/dbraw/zinc/43/72/18/557437218.db2.gz DGVNUEVQIKKUFH-XUKXGFMLSA-N 0 2 437.521 3.914 50 30 IHEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001176569 568735878 /nfs/dbraw/zinc/73/58/78/568735878.db2.gz QYNJJMGLONULAI-WOJGMQOQSA-N 0 2 448.276 3.703 50 30 IHEALN COc1c2ccoc2c(OC)c2c1C(=O)C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000001745911 568903359 /nfs/dbraw/zinc/90/33/59/568903359.db2.gz YOOBVPCHJTZLKY-ZDUSSCGKSA-N 0 2 432.244 3.937 50 30 biogenic IHEALN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252635455 569207970 /nfs/dbraw/zinc/20/79/70/569207970.db2.gz WWUQVRVREAXWHK-UQZIKHPZSA-N 0 2 427.438 3.711 50 30 IHEALN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000009042090 569292921 /nfs/dbraw/zinc/29/29/21/569292921.db2.gz NHLPSTBZHDEGCN-UHFFFAOYSA-N 0 2 436.493 3.777 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1 ZINC000030587711 569444214 /nfs/dbraw/zinc/44/42/14/569444214.db2.gz VTLDJEOTVKIHJG-HXUWFJFHSA-N 0 2 446.532 3.603 50 30 IHEALN CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000038140892 519961213 /nfs/dbraw/zinc/96/12/13/519961213.db2.gz MNIHDRMVDLIBIY-UHFFFAOYSA-N 0 2 445.535 3.868 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000013879938 521501245 /nfs/dbraw/zinc/50/12/45/521501245.db2.gz PIWPBQSNZKDTAY-UEAMBXKFSA-N 0 2 443.500 3.983 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000013879938 521501262 /nfs/dbraw/zinc/50/12/62/521501262.db2.gz PIWPBQSNZKDTAY-UEAMBXKFSA-N 0 2 443.500 3.983 50 30 IHEALN COc1cc(NC(=O)CC2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl ZINC000013402457 522669333 /nfs/dbraw/zinc/66/93/33/522669333.db2.gz WSHBWKWKVIVFCB-INIZCTEOSA-N 0 2 425.938 3.606 50 30 IHEALN COc1cc(NC(=O)C[C@@H]2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl ZINC000013402457 522669357 /nfs/dbraw/zinc/66/93/57/522669357.db2.gz WSHBWKWKVIVFCB-INIZCTEOSA-N 0 2 425.938 3.606 50 30 IHEALN COc1ccccc1/N=C1\NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000013688340 524328540 /nfs/dbraw/zinc/32/85/40/524328540.db2.gz ULCVYRHHYBTAAE-HNNXBMFYSA-N 0 2 434.315 3.706 50 30 IHEALN COc1ccccc1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000013688340 524328545 /nfs/dbraw/zinc/32/85/45/524328545.db2.gz ULCVYRHHYBTAAE-HNNXBMFYSA-N 0 2 434.315 3.706 50 30 IHEALN O=C(CC1S/C(=N/CCc2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012566274 527184913 /nfs/dbraw/zinc/18/49/13/527184913.db2.gz VMZQOJFOYMCKIL-MRXNPFEDSA-N 0 2 432.343 3.608 50 30 IHEALN O=C(C[C@H]1S/C(=N/CCc2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000012566274 527184919 /nfs/dbraw/zinc/18/49/19/527184919.db2.gz VMZQOJFOYMCKIL-MRXNPFEDSA-N 0 2 432.343 3.608 50 30 IHEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccnc1 ZINC000006101741 527599019 /nfs/dbraw/zinc/59/90/19/527599019.db2.gz WCNNPCOXUROICN-ACCUITESSA-N 0 2 431.477 3.634 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C ZINC000009301884 556275952 /nfs/dbraw/zinc/27/59/52/556275952.db2.gz NFHRMUIDZHDANV-HNNXBMFYSA-N 0 2 442.424 3.753 50 30 IHEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(Br)cc3)NC2=O)cc1 ZINC000016115175 556583668 /nfs/dbraw/zinc/58/36/68/556583668.db2.gz OFTRJNJFYIOISE-XYHOIZSOSA-N 0 2 445.342 3.708 50 30 IHEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Br)cc3)NC2=O)cc1 ZINC000016115175 556583672 /nfs/dbraw/zinc/58/36/72/556583672.db2.gz OFTRJNJFYIOISE-XYHOIZSOSA-N 0 2 445.342 3.708 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)nc1C ZINC000102863579 557403625 /nfs/dbraw/zinc/40/36/25/557403625.db2.gz OLWMAARCGJQCMY-SXWSKBOKSA-N 0 2 444.490 3.909 50 30 IHEALN COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)[nH]c(=O)c2C#N)c1 ZINC000002782840 562930182 /nfs/dbraw/zinc/93/01/82/562930182.db2.gz PWZKDBYJLZTANB-UHFFFAOYSA-N 0 2 434.477 3.663 50 30 IHEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001186379 568736353 /nfs/dbraw/zinc/73/63/53/568736353.db2.gz CYVDYHGPZDMDRR-LDADJPATSA-N 0 2 448.276 3.703 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000009042092 569497685 /nfs/dbraw/zinc/49/76/85/569497685.db2.gz KUBJVMDWPVGRDA-UHFFFAOYSA-N 0 2 448.504 3.937 50 30 IHEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000013690346 524296744 /nfs/dbraw/zinc/29/67/44/524296744.db2.gz AJSVMNHVABCCEI-KRWDZBQOSA-N 0 2 443.431 3.916 50 30 IHEALN C=CCn1c(=O)c2ccc(C(=O)N[C@@H](c3nccn3C)c3ccc(F)cc3)cc2[nH]c1=S ZINC000010656469 556768367 /nfs/dbraw/zinc/76/83/67/556768367.db2.gz 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IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201967 522884185 /nfs/dbraw/zinc/88/41/85/522884185.db2.gz VRJLBKZUTZGPAS-XCLFUZPHSA-N 0 2 440.477 3.897 50 30 IHEALN C=CCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)cc1OC ZINC000034766170 555906324 /nfs/dbraw/zinc/90/63/24/555906324.db2.gz QGLWCRRPLIZIJT-MRXNPFEDSA-N 0 2 434.496 3.628 50 30 IHEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)s1 ZINC000008576635 556187489 /nfs/dbraw/zinc/18/74/89/556187489.db2.gz ZADQJIBNKSNUGY-QXMHVHEDSA-N 0 2 432.502 3.849 50 30 IHEALN COc1ccccc1/C=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000015767560 556549082 /nfs/dbraw/zinc/54/90/82/556549082.db2.gz YPUYZXJUJFVHLU-ZTBJCTOSSA-N 0 2 430.917 3.607 50 30 IHEALN COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000015767560 556549086 /nfs/dbraw/zinc/54/90/86/556549086.db2.gz YPUYZXJUJFVHLU-ZTBJCTOSSA-N 0 2 430.917 3.607 50 30 IHEALN 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3.767 50 30 IHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000014011091 568824616 /nfs/dbraw/zinc/82/46/16/568824616.db2.gz LMUUNGKCZQAQGH-ATVHPVEESA-N 0 2 426.856 3.970 50 30 IHEALN N#Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)cc1Br ZINC000225713552 569204740 /nfs/dbraw/zinc/20/47/40/569204740.db2.gz WIDXHLOWNLFQRC-UHFFFAOYSA-N 0 2 427.330 3.702 50 30 IHEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nc1-c1ccccc1 ZINC000002746438 569419979 /nfs/dbraw/zinc/41/99/79/569419979.db2.gz DIQQFLDAXNCNSM-UHFFFAOYSA-N 0 2 446.517 3.970 50 30 IHEALN COc1ccc(CN=Nc2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)cc1 ZINC000009310807 569521745 /nfs/dbraw/zinc/52/17/45/569521745.db2.gz NPOIHHJRIANHIG-CIAFOILYSA-N 0 2 431.905 3.694 50 30 IHEALN Cc1cc(/C=N/n2c(=O)c3ccccc3nc2COc2ccccc2)c(O)c([N+](=O)[O-])c1 ZINC000036277632 526094917 /nfs/dbraw/zinc/09/49/17/526094917.db2.gz UWAVIMYBYIBZPT-ZMOGYAJESA-N 0 2 430.420 3.780 50 30 IHEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205238 555680261 /nfs/dbraw/zinc/68/02/61/555680261.db2.gz AOMXRHHDKDXTAV-GOSISDBHSA-N 0 2 432.270 3.955 50 30 IHEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc43)cc2)nn1 ZINC000001499836 555702181 /nfs/dbraw/zinc/70/21/81/555702181.db2.gz YGGSLIIMEOCZST-OEAKJJBVSA-N 0 2 434.477 3.895 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N[C@@H](c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1 ZINC000032883008 556509660 /nfs/dbraw/zinc/50/96/60/556509660.db2.gz NJXUYUIWMMHOCC-OAQYLSRUSA-N 0 2 448.548 3.923 50 30 IHEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 ZINC000015746712 556548208 /nfs/dbraw/zinc/54/82/08/556548208.db2.gz BETYBEKMGUUOLX-HOIQBIFOSA-N 0 2 436.537 3.742 50 30 IHEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 ZINC000015746712 556548213 /nfs/dbraw/zinc/54/82/13/556548213.db2.gz BETYBEKMGUUOLX-HOIQBIFOSA-N 0 2 436.537 3.742 50 30 IHEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Br)c2)no1 ZINC000101100257 557255271 /nfs/dbraw/zinc/25/52/71/557255271.db2.gz DGKVMYRAFJTVKA-UYTDBDHRSA-N 0 2 429.226 3.965 50 30 IHEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000102748221 557378878 /nfs/dbraw/zinc/37/88/78/557378878.db2.gz JPQCKICCFWDLBX-HVESIFNPSA-N 0 2 443.431 3.760 50 30 IHEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)s1 ZINC000001167624 568838126 /nfs/dbraw/zinc/83/81/26/568838126.db2.gz WBXGRUZNBGCYCI-CQSZACIVSA-N 0 2 446.282 3.985 50 30 IHEALN COc1ccc(Oc2ccc(S(=O)(=O)Nc3ncn(-c4ccc(C#N)cc4)n3)cc2)cc1 ZINC000089453840 568925317 /nfs/dbraw/zinc/92/53/17/568925317.db2.gz BKUQTDUPJUBIFR-UHFFFAOYSA-N 0 2 447.476 3.741 50 30 IHEALN OC(COc1ccc(C(O)(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F ZINC000008397433 569463263 /nfs/dbraw/zinc/46/32/63/569463263.db2.gz DDSUUHGMLNNNIR-UHFFFAOYSA-N 0 2 430.141 3.826 50 30 IHEALN CCCCn1c(=O)[nH]c(O)c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c1=O ZINC000009347761 569524318 /nfs/dbraw/zinc/52/43/18/569524318.db2.gz LKEWOVZKQVQMGF-BUHFOSPRSA-N 0 2 443.503 3.941 50 30 IHEALN CCCCn1c(O)c(C(=O)C=Cc2cn(Cc3ccccc3)c3ccccc23)c(=O)[nH]c1=O ZINC000009347761 569524319 /nfs/dbraw/zinc/52/43/19/569524319.db2.gz LKEWOVZKQVQMGF-BUHFOSPRSA-N 0 2 443.503 3.941 50 30 IHEALN CNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846379 569571021 /nfs/dbraw/zinc/57/10/21/569571021.db2.gz GFMVPTPJFYVFGN-GOTYSUTNSA-N 0 2 431.945 3.659 50 30 IHEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846379 569571022 /nfs/dbraw/zinc/57/10/22/569571022.db2.gz GFMVPTPJFYVFGN-GOTYSUTNSA-N 0 2 431.945 3.659 50 30 IHEALN COc1cc([C@@H]2Nc3nonc3N=C3CC(C)(C)CC(=O)C32)cc(Br)c1O ZINC000021147001 522931794 /nfs/dbraw/zinc/93/17/94/522931794.db2.gz HYSINCNVHPOXIL-AWEZNQCLSA-N 0 2 435.278 3.768 50 30 IHEALN COc1cc(OC)c(NC(=O)CC2S/C(=N\N=C3CCCCC3)NC2=O)cc1Cl ZINC000008386155 556161795 /nfs/dbraw/zinc/16/17/95/556161795.db2.gz MXUMDZFTLPIHFP-INIZCTEOSA-N 0 2 438.937 3.594 50 30 IHEALN COc1cc(OC)c(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1Cl ZINC000008386155 556161800 /nfs/dbraw/zinc/16/18/00/556161800.db2.gz MXUMDZFTLPIHFP-INIZCTEOSA-N 0 2 438.937 3.594 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 ZINC000009357384 556285464 /nfs/dbraw/zinc/28/54/64/556285464.db2.gz GQBWRSPSFBLWFL-GOSISDBHSA-N 0 2 441.509 3.510 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 ZINC000009357384 556285468 /nfs/dbraw/zinc/28/54/68/556285468.db2.gz GQBWRSPSFBLWFL-GOSISDBHSA-N 0 2 441.509 3.510 50 30 IHEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002889032 557135217 /nfs/dbraw/zinc/13/52/17/557135217.db2.gz OJOZXRPKVJYYHJ-XNTDXEJSSA-N 0 2 445.244 3.819 50 30 IHEALN COc1ccc(NN=C2C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)cc1 ZINC000100364267 557400922 /nfs/dbraw/zinc/40/09/22/557400922.db2.gz CQEVKLXGNOGLML-PTGBLXJZSA-N 0 2 436.453 3.918 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102883196 557408802 /nfs/dbraw/zinc/40/88/02/557408802.db2.gz WBWHEVSYFGHFLO-GHNGSUTGSA-N 0 2 430.298 3.826 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccco2)nc1C ZINC000008779352 569475537 /nfs/dbraw/zinc/47/55/37/569475537.db2.gz GWQIPNFIHJZACH-HNNXBMFYSA-N 0 2 442.449 3.906 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201966 522882541 /nfs/dbraw/zinc/88/25/41/522882541.db2.gz VRJLBKZUTZGPAS-RNODOKPDSA-N 0 2 440.477 3.897 50 30 IHEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 ZINC000001213433 555683067 /nfs/dbraw/zinc/68/30/67/555683067.db2.gz PTZZSEVTBNMFCA-YBNTXHARSA-N 0 2 428.489 3.565 50 30 IHEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 ZINC000001213433 555683070 /nfs/dbraw/zinc/68/30/70/555683070.db2.gz PTZZSEVTBNMFCA-YBNTXHARSA-N 0 2 428.489 3.565 50 30 IHEALN Cc1c(N=C2SCC(=O)N2N=Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000252623014 556693218 /nfs/dbraw/zinc/69/32/18/556693218.db2.gz OHYVTXHDZQMVHR-UHFFFAOYSA-N 0 2 439.928 3.735 50 30 IHEALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)c1 ZINC000096557995 556833831 /nfs/dbraw/zinc/83/38/31/556833831.db2.gz TUNHBLKFHRMTRU-AQTBWJFISA-N 0 2 435.436 3.893 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccco2)nc1C ZINC000102702033 557365747 /nfs/dbraw/zinc/36/57/47/557365747.db2.gz FVQGAQNUMSHBFL-MRPLLJTBSA-N 0 2 444.490 3.909 50 30 IHEALN Cc1c(Br)c(C)n(NC(=O)c2csc(-c3ccccc3)n2)c(=O)c1C#N ZINC000328594380 569317548 /nfs/dbraw/zinc/31/75/48/569317548.db2.gz GRMWINMHQRGXHQ-UHFFFAOYSA-N 0 2 429.299 3.991 50 30 IHEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000108250528 527573051 /nfs/dbraw/zinc/57/30/51/527573051.db2.gz FETZLKRMMSTJRD-PXNSSMCTSA-N 0 2 429.505 3.767 50 30 IHEALN COc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N\c2ccc(Cl)cc2)NC1=O ZINC000009716052 555645446 /nfs/dbraw/zinc/64/54/46/555645446.db2.gz MYEMXRMBZJXZCS-OAHLLOKOSA-N 0 2 434.861 3.505 50 30 IHEALN COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O ZINC000009716052 555645448 /nfs/dbraw/zinc/64/54/48/555645448.db2.gz MYEMXRMBZJXZCS-OAHLLOKOSA-N 0 2 434.861 3.505 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccco2)nc1C ZINC000009301883 556275796 /nfs/dbraw/zinc/27/57/96/556275796.db2.gz NFHRMUIDZHDANV-OAHLLOKOSA-N 0 2 442.424 3.753 50 30 IHEALN Cc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252639275 556693461 /nfs/dbraw/zinc/69/34/61/556693461.db2.gz YIWZYOJKSYXBMF-UHFFFAOYSA-N 0 2 430.420 3.780 50 30 IHEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071753 557298320 /nfs/dbraw/zinc/29/83/20/557298320.db2.gz FMCMZHJTXJQQCN-IHPCNDPISA-N 0 2 429.505 3.558 50 30 IHEALN CCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436751 557322570 /nfs/dbraw/zinc/32/25/70/557322570.db2.gz JEISALBHELUSEQ-DAMBIUFKSA-N 0 2 447.241 3.820 50 30 IHEALN CCOC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102436751 557322572 /nfs/dbraw/zinc/32/25/72/557322572.db2.gz JEISALBHELUSEQ-DAMBIUFKSA-N 0 2 447.241 3.820 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102726287 557369802 /nfs/dbraw/zinc/36/98/02/557369802.db2.gz MWCRCNWBUYINLY-MOBKVPTQSA-N 0 2 439.508 3.804 50 30 IHEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1 ZINC000102736131 557373165 /nfs/dbraw/zinc/37/31/65/557373165.db2.gz XZQLBTUCBPJWBF-IBOXJLQUSA-N 0 2 442.884 3.530 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccco2)nc1C ZINC000102874066 557396254 /nfs/dbraw/zinc/39/62/54/557396254.db2.gz JSLREFXXMRKAOK-DPEHCCBOSA-N 0 2 442.424 3.597 50 30 IHEALN COc1c2ccoc2c(OC)c2c1C(=O)C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)O2 ZINC000001745913 568903324 /nfs/dbraw/zinc/90/33/24/568903324.db2.gz YOOBVPCHJTZLKY-CYBMUJFWSA-N 0 2 432.244 3.937 50 30 biogenic IHEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846380 569571006 /nfs/dbraw/zinc/57/10/06/569571006.db2.gz GFMVPTPJFYVFGN-YQMDHOPXSA-N 0 2 431.945 3.659 50 30 IHEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846380 569571007 /nfs/dbraw/zinc/57/10/07/569571007.db2.gz GFMVPTPJFYVFGN-YQMDHOPXSA-N 0 2 431.945 3.659 50 30 IHEALN CCCCCCCc1c([O-])nc(SCC[NH+]2CCOCC2)n(-c2ccccc2)c1=O ZINC000100670294 520070218 /nfs/dbraw/zinc/07/02/18/520070218.db2.gz BKTJLAPGOSVEDD-UHFFFAOYSA-N 0 2 431.602 3.875 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201965 522882486 /nfs/dbraw/zinc/88/24/86/522882486.db2.gz VRJLBKZUTZGPAS-RBZFPXEDSA-N 0 2 440.477 3.897 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000013714771 527143586 /nfs/dbraw/zinc/14/35/86/527143586.db2.gz LUFOHOFZDQCYST-LKKXKRCMSA-N 0 2 449.305 3.539 50 30 IHEALN O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000013714771 527143596 /nfs/dbraw/zinc/14/35/96/527143596.db2.gz LUFOHOFZDQCYST-LKKXKRCMSA-N 0 2 449.305 3.539 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccco2)nc1C ZINC000009333861 556283120 /nfs/dbraw/zinc/28/31/20/556283120.db2.gz ZGXREWNPPLHHFW-CQSZACIVSA-N 0 2 428.422 3.597 50 30 IHEALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100586151 556627198 /nfs/dbraw/zinc/62/71/98/556627198.db2.gz NXFGKGXCQVROSM-HLAWJBBLSA-N 0 2 443.532 3.866 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000022184625 557031288 /nfs/dbraw/zinc/03/12/88/557031288.db2.gz XTONXQIAQPQBLV-PZEXIZOFSA-N 0 2 437.308 3.649 50 30 IHEALN O=C(C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000022184625 557031294 /nfs/dbraw/zinc/03/12/94/557031294.db2.gz XTONXQIAQPQBLV-PZEXIZOFSA-N 0 2 437.308 3.649 50 30 IHEALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)s1 ZINC000033306443 557084976 /nfs/dbraw/zinc/08/49/76/557084976.db2.gz KXWAEFOPCJFIJK-VQHVLOKHSA-N 0 2 428.495 3.846 50 30 IHEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1 ZINC000102369201 557318753 /nfs/dbraw/zinc/31/87/53/557318753.db2.gz QRYHHINVONSPHK-HVESIFNPSA-N 0 2 425.466 3.853 50 30 IHEALN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000102576613 557355221 /nfs/dbraw/zinc/35/52/21/557355221.db2.gz VXSPBJODGUDQTG-DPEHCCBOSA-N 0 2 443.506 3.878 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)c3ccc(Cl)cc3)S2)cc1OC ZINC000001247618 568774893 /nfs/dbraw/zinc/77/48/93/568774893.db2.gz WIKCDDVPBOCQSB-QPHXDFOYSA-N 0 2 431.901 3.552 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc(Cl)cc3)S2)cc1OC ZINC000001247618 568774894 /nfs/dbraw/zinc/77/48/94/568774894.db2.gz WIKCDDVPBOCQSB-QPHXDFOYSA-N 0 2 431.901 3.552 50 30 IHEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)s1 ZINC000001167623 568838166 /nfs/dbraw/zinc/83/81/66/568838166.db2.gz WBXGRUZNBGCYCI-AWEZNQCLSA-N 0 2 446.282 3.985 50 30 IHEALN C=CCCOc1cccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034765893 568867201 /nfs/dbraw/zinc/86/72/01/568867201.db2.gz ZQYGQVAQSQXAPM-UHFFFAOYSA-N 0 2 432.524 3.881 50 30 IHEALN COc1ccc(CNC(=O)C[C@H]2SC(=Nc3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000252607816 569195187 /nfs/dbraw/zinc/19/51/87/569195187.db2.gz HEOABEGMXNPADH-HXUWFJFHSA-N 0 2 425.554 3.989 50 30 IHEALN COc1ccc(CNC(=O)CC2SC(=Nc3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000252607816 569195189 /nfs/dbraw/zinc/19/51/89/569195189.db2.gz HEOABEGMXNPADH-HXUWFJFHSA-N 0 2 425.554 3.989 50 30 IHEALN O=C(NCCc1nc2ccccc2o1)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000328596556 569318014 /nfs/dbraw/zinc/31/80/14/569318014.db2.gz BRSUKDHQYSMXAI-UHFFFAOYSA-N 0 2 443.506 3.943 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000095201968 522885537 /nfs/dbraw/zinc/88/55/37/522885537.db2.gz VRJLBKZUTZGPAS-ZUOKHONESA-N 0 2 440.477 3.897 50 30 IHEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1 ZINC000013685670 524193403 /nfs/dbraw/zinc/19/34/03/524193403.db2.gz XKSUUGCAQZRGOQ-INIZCTEOSA-N 0 2 442.884 3.686 50 30 IHEALN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000006352916 556085601 /nfs/dbraw/zinc/08/56/01/556085601.db2.gz BQKHBSJHZSNWBA-UDIPQKBFSA-N 0 2 437.569 3.792 50 30 IHEALN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000006352916 556085607 /nfs/dbraw/zinc/08/56/07/556085607.db2.gz BQKHBSJHZSNWBA-UDIPQKBFSA-N 0 2 437.569 3.792 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 ZINC000009357382 556285451 /nfs/dbraw/zinc/28/54/51/556285451.db2.gz GQBWRSPSFBLWFL-SFHVURJKSA-N 0 2 441.509 3.510 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 ZINC000009357382 556285454 /nfs/dbraw/zinc/28/54/54/556285454.db2.gz GQBWRSPSFBLWFL-SFHVURJKSA-N 0 2 441.509 3.510 50 30 IHEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 ZINC000015746713 556548119 /nfs/dbraw/zinc/54/81/19/556548119.db2.gz BETYBEKMGUUOLX-KHKYUJEISA-N 0 2 436.537 3.742 50 30 IHEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 ZINC000015746713 556548124 /nfs/dbraw/zinc/54/81/24/556548124.db2.gz BETYBEKMGUUOLX-KHKYUJEISA-N 0 2 436.537 3.742 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084471 556656749 /nfs/dbraw/zinc/65/67/49/556656749.db2.gz RTLJNPCOOJGRNA-GLEDVZQVSA-N 0 2 429.473 3.650 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084471 556656753 /nfs/dbraw/zinc/65/67/53/556656753.db2.gz RTLJNPCOOJGRNA-GLEDVZQVSA-N 0 2 429.473 3.650 50 30 IHEALN N#C[C@@H](C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000025049914 557191336 /nfs/dbraw/zinc/19/13/36/557191336.db2.gz IJSLSYMAEBIYDM-SFHVURJKSA-N 0 2 439.562 3.890 50 30 IHEALN N#CC(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2s1 ZINC000025049914 557191341 /nfs/dbraw/zinc/19/13/41/557191341.db2.gz IJSLSYMAEBIYDM-SFHVURJKSA-N 0 2 439.562 3.890 50 30 IHEALN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000014011147 568824491 /nfs/dbraw/zinc/82/44/91/568824491.db2.gz 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439.508 3.804 50 30 IHEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccc(OC)c3)cc2)s1 ZINC000009010242 562966612 /nfs/dbraw/zinc/96/66/12/562966612.db2.gz SDWNUUVDCFOPLZ-QXMHVHEDSA-N 0 2 444.538 3.718 50 30 IHEALN CCOc1cc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)ccc1O ZINC000008871679 569480886 /nfs/dbraw/zinc/48/08/86/569480886.db2.gz NXLSOLVBASIWTE-NOZSGHIMSA-N 0 2 445.478 3.640 50 30 IHEALN COc1cc(NC(=O)CC2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl ZINC000013402462 522673420 /nfs/dbraw/zinc/67/34/20/522673420.db2.gz WSHBWKWKVIVFCB-MRXNPFEDSA-N 0 2 425.938 3.606 50 30 IHEALN COc1cc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)NC2=O)c(OC)cc1Cl ZINC000013402462 522673430 /nfs/dbraw/zinc/67/34/30/522673430.db2.gz WSHBWKWKVIVFCB-MRXNPFEDSA-N 0 2 425.938 3.606 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000012928852 523223506 /nfs/dbraw/zinc/22/35/06/523223506.db2.gz ZVPHOVUEZDYCMP-INIZCTEOSA-N 0 2 448.548 3.959 50 30 IHEALN 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COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C ZINC000102874070 557396131 /nfs/dbraw/zinc/39/61/31/557396131.db2.gz JSLREFXXMRKAOK-IDTYTIONSA-N 0 2 442.424 3.597 50 30 IHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000006886408 568807247 /nfs/dbraw/zinc/80/72/47/568807247.db2.gz SMIODVSMKAWCIX-WJDWOHSUSA-N 0 2 441.281 3.989 50 30 IHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OC ZINC000012285064 519013732 /nfs/dbraw/zinc/01/37/32/519013732.db2.gz VCTKFJVWWVUMNL-GDNBJRDFSA-N 0 2 442.855 3.588 50 30 IHEALN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(NC(=O)c3ccccc3O)cc2)cc1 ZINC000001033840 555607123 /nfs/dbraw/zinc/60/71/23/555607123.db2.gz DYKJRNUQGHFVSE-UHFFFAOYSA-N 0 2 425.466 3.668 50 30 IHEALN CCOC(=O)[C@@](NC(=O)c1ccccc1F)(Nc1ccc(F)c(F)c1F)C(F)(F)F ZINC000008445389 556179683 /nfs/dbraw/zinc/17/96/83/556179683.db2.gz BOHYKDYOUOGYPO-KRWDZBQOSA-N 0 2 438.299 3.907 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccco2)nc1C 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/nfs/dbraw/zinc/77/94/42/568779442.db2.gz NGHCTOXORPMPBA-BUVRLJJBSA-N 0 2 434.452 3.915 50 30 IHEALN CSc1[nH]c(=O)c(C(=O)NCC2(c3cccc(Br)c3)CCC2)cc1C#N ZINC000089493803 568927011 /nfs/dbraw/zinc/92/70/11/568927011.db2.gz PEEKEFSZQAPHIR-UHFFFAOYSA-N 0 2 432.343 3.583 50 30 IHEALN O=C(CC1SC(=Nc2ccccc2)N(CCO)C1=O)Nc1cccc(Cl)c1Cl ZINC000252586983 569191638 /nfs/dbraw/zinc/19/16/38/569191638.db2.gz UXYPRTUJNKZPJN-OAHLLOKOSA-N 0 2 438.336 3.946 50 30 IHEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(CCO)C1=O)Nc1cccc(Cl)c1Cl ZINC000252586983 569191639 /nfs/dbraw/zinc/19/16/39/569191639.db2.gz UXYPRTUJNKZPJN-OAHLLOKOSA-N 0 2 438.336 3.946 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(C)C2=O)cc1 ZINC000009850830 569571451 /nfs/dbraw/zinc/57/14/51/569571451.db2.gz QGEZTGRZZWNTAY-PJXFJRINSA-N 0 2 429.473 3.593 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(C)C2=O)cc1 ZINC000009850830 569571452 /nfs/dbraw/zinc/57/14/52/569571452.db2.gz QGEZTGRZZWNTAY-PJXFJRINSA-N 0 2 429.473 3.593 50 30 IHEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O ZINC000022215642 519126756 /nfs/dbraw/zinc/12/67/56/519126756.db2.gz BOQZYUUQMGOPNZ-LICLKQGHSA-N 0 2 426.856 3.839 50 30 IHEALN O=C(CC1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012528674 527145957 /nfs/dbraw/zinc/14/59/57/527145957.db2.gz FWLFINZLLXAXEJ-AWEZNQCLSA-N 0 2 438.387 3.862 50 30 IHEALN O=C(C[C@@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000012528674 527145962 /nfs/dbraw/zinc/14/59/62/527145962.db2.gz FWLFINZLLXAXEJ-AWEZNQCLSA-N 0 2 438.387 3.862 50 30 IHEALN O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1O ZINC000036047191 527326696 /nfs/dbraw/zinc/32/66/96/527326696.db2.gz JBPJDMJSHBJIKB-HYARGMPZSA-N 0 2 434.460 3.665 50 30 IHEALN COC(=O)c1ccccc1NC(=O)CC1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000008385496 556161448 /nfs/dbraw/zinc/16/14/48/556161448.db2.gz NIFISQYFINLEOK-MJDKSPQASA-N 0 2 438.509 3.962 50 30 IHEALN COC(=O)c1ccccc1NC(=O)C[C@@H]1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000008385496 556161449 /nfs/dbraw/zinc/16/14/49/556161449.db2.gz NIFISQYFINLEOK-MJDKSPQASA-N 0 2 438.509 3.962 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000022184623 557031313 /nfs/dbraw/zinc/03/13/13/557031313.db2.gz XTONXQIAQPQBLV-MNPVBQOISA-N 0 2 437.308 3.649 50 30 IHEALN O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000022184623 557031318 /nfs/dbraw/zinc/03/13/18/557031318.db2.gz XTONXQIAQPQBLV-MNPVBQOISA-N 0 2 437.308 3.649 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102726288 557370014 /nfs/dbraw/zinc/37/00/14/557370014.db2.gz MWCRCNWBUYINLY-HOGKFDNTSA-N 0 2 439.508 3.804 50 30 IHEALN COC(=O)CC1S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000103441668 557437236 /nfs/dbraw/zinc/43/72/36/557437236.db2.gz DGVNUEVQIKKUFH-XMVGPFMNSA-N 0 2 437.521 3.914 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1 ZINC000030587712 569444243 /nfs/dbraw/zinc/44/42/43/569444243.db2.gz 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CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 ZINC000015768387 556549613 /nfs/dbraw/zinc/54/96/13/556549613.db2.gz PTZZSEVTBNMFCA-PYGAFPFSSA-N 0 2 428.489 3.565 50 30 IHEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 ZINC000015768387 556549619 /nfs/dbraw/zinc/54/96/19/556549619.db2.gz PTZZSEVTBNMFCA-PYGAFPFSSA-N 0 2 428.489 3.565 50 30 IHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002889035 557312574 /nfs/dbraw/zinc/31/25/74/557312574.db2.gz OJOZXRPKVJYYHJ-GDNBJRDFSA-N 0 2 445.244 3.819 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)o2)nc1C ZINC000102537087 557346114 /nfs/dbraw/zinc/34/61/14/557346114.db2.gz VPNUWGKNUBQJJK-DPEHCCBOSA-N 0 2 442.449 3.749 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102867312 557404702 /nfs/dbraw/zinc/40/47/02/557404702.db2.gz VVNZVEHPDRJYHG-JBCNATCCSA-N 0 2 427.472 3.929 50 30 IHEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)o2)nc1C 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CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2C)cc1 ZINC000009846330 569571016 /nfs/dbraw/zinc/57/10/16/569571016.db2.gz CAWFPQHCQDGRFT-JEBJBBSMSA-N 0 2 429.473 3.593 50 30 IHEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1 ZINC000009846330 569571017 /nfs/dbraw/zinc/57/10/17/569571017.db2.gz CAWFPQHCQDGRFT-JEBJBBSMSA-N 0 2 429.473 3.593 50 30 IHEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)cc2[nH]c1=S ZINC000012607396 519159875 /nfs/dbraw/zinc/15/98/75/519159875.db2.gz QTTBQZBOLAXCCT-UHFFFAOYSA-N 0 2 427.482 3.523 50 30 IHEALN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000036048062 521464466 /nfs/dbraw/zinc/46/44/66/521464466.db2.gz WWUQVRVREAXWHK-YBLIXAOFSA-N 0 2 427.438 3.711 50 30 IHEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780342 555554723 /nfs/dbraw/zinc/55/47/23/555554723.db2.gz VULYLHMDYLBPIG-GOSISDBHSA-N 0 2 432.270 3.955 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000001205676 555680296 /nfs/dbraw/zinc/68/02/96/555680296.db2.gz KIOHEGCHUPFBQO-SCDDIDHTSA-N 0 2 437.308 3.649 50 30 IHEALN O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000001205676 555680297 /nfs/dbraw/zinc/68/02/97/555680297.db2.gz KIOHEGCHUPFBQO-SCDDIDHTSA-N 0 2 437.308 3.649 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000015767475 556549087 /nfs/dbraw/zinc/54/90/87/556549087.db2.gz HUTCQBPPKKUJJC-UWPAOYMWSA-N 0 2 426.445 3.717 50 30 IHEALN O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000015767475 556549092 /nfs/dbraw/zinc/54/90/92/556549092.db2.gz HUTCQBPPKKUJJC-UWPAOYMWSA-N 0 2 426.445 3.717 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019638961 556836599 /nfs/dbraw/zinc/83/65/99/556836599.db2.gz XSJRWKWAXJNZPG-KSFYIVLOSA-N 0 2 434.448 3.835 50 30 IHEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccn1 ZINC000102736135 557373359 /nfs/dbraw/zinc/37/33/59/557373359.db2.gz 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COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(Cl)cc2)NC1=O ZINC000012343020 524602298 /nfs/dbraw/zinc/60/22/98/524602298.db2.gz NKOWHBMCORUFAA-FQIOEHTJSA-N 0 2 430.917 3.689 50 30 IHEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc(Br)c1 ZINC000001152939 555657294 /nfs/dbraw/zinc/65/72/94/555657294.db2.gz DMEQZSLEFVLRPU-OAHLLOKOSA-N 0 2 426.226 3.615 50 30 IHEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)no1 ZINC000101069975 557223731 /nfs/dbraw/zinc/22/37/31/557223731.db2.gz PALFAWMBPODHET-IBOXJLQUSA-N 0 2 429.226 3.965 50 30 IHEALN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)nc(OC)n1 ZINC000006072752 568821112 /nfs/dbraw/zinc/82/11/12/568821112.db2.gz UNKUQHSSUGDKTR-WSDLNYQXSA-N 0 2 437.481 3.527 50 30 IHEALN C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001176570 568833312 /nfs/dbraw/zinc/83/33/12/568833312.db2.gz QYNJJMGLONULAI-WQRHYEAKSA-N 0 2 448.276 3.703 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)Nc3nc4ccccc4s3)[nH]c(=O)c2C#N)cc1 ZINC000020249669 569358298 /nfs/dbraw/zinc/35/82/98/569358298.db2.gz MDBXEROOPLKWMQ-UHFFFAOYSA-N 0 2 449.517 3.658 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1 ZINC000031610616 569456875 /nfs/dbraw/zinc/45/68/75/569456875.db2.gz HUCYQCUMUSSXIK-UHFFFAOYSA-N 0 2 434.521 3.851 50 30 IHEALN C/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000008771341 569475179 /nfs/dbraw/zinc/47/51/79/569475179.db2.gz NNWCDPOUTPKWAD-TWMRLEJJSA-N 0 2 436.537 3.678 50 30 IHEALN C/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000008771341 569475180 /nfs/dbraw/zinc/47/51/80/569475180.db2.gz NNWCDPOUTPKWAD-TWMRLEJJSA-N 0 2 436.537 3.678 50 30 IHEALN CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000009042041 569497654 /nfs/dbraw/zinc/49/76/54/569497654.db2.gz RRBLBHXMUZAPKR-UHFFFAOYSA-N 0 2 434.477 3.628 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(C)C2=O)cc1 ZINC000009850831 521501535 /nfs/dbraw/zinc/50/15/35/521501535.db2.gz 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557413044 /nfs/dbraw/zinc/41/30/44/557413044.db2.gz OVRZEWSEIOLBNL-SELCWUDQSA-N 0 2 430.298 3.826 50 30 IHEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000108250522 557542249 /nfs/dbraw/zinc/54/22/49/557542249.db2.gz FETZLKRMMSTJRD-XLIONFOSSA-N 0 2 429.505 3.767 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000001247617 568774950 /nfs/dbraw/zinc/77/49/50/568774950.db2.gz JKGGMVQHLCKETR-LASGFXPTSA-N 0 2 446.326 3.652 50 30 IHEALN COc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000001247617 568774951 /nfs/dbraw/zinc/77/49/51/568774951.db2.gz JKGGMVQHLCKETR-LASGFXPTSA-N 0 2 446.326 3.652 50 30 IHEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1O ZINC000016266150 568875195 /nfs/dbraw/zinc/87/51/95/568875195.db2.gz HPSRQYLOQFWERC-LICLKQGHSA-N 0 2 437.408 3.934 50 30 IHEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1O ZINC000017045510 569171755 /nfs/dbraw/zinc/17/17/55/569171755.db2.gz 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Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)o1 ZINC000015767675 556549180 /nfs/dbraw/zinc/54/91/80/556549180.db2.gz MSAZQCIRSXHAPX-AVVUEXNVSA-N 0 2 425.297 3.845 50 30 IHEALN Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)o1 ZINC000015767675 556549183 /nfs/dbraw/zinc/54/91/83/556549183.db2.gz MSAZQCIRSXHAPX-AVVUEXNVSA-N 0 2 425.297 3.845 50 30 IHEALN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000016115202 556583521 /nfs/dbraw/zinc/58/35/21/556583521.db2.gz BQKHBSJHZSNWBA-FBTHGLLTSA-N 0 2 437.569 3.792 50 30 IHEALN CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000016115202 556583526 /nfs/dbraw/zinc/58/35/26/556583526.db2.gz BQKHBSJHZSNWBA-FBTHGLLTSA-N 0 2 437.569 3.792 50 30 IHEALN C#CCOc1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1OCC ZINC000016192471 557153744 /nfs/dbraw/zinc/15/37/44/557153744.db2.gz CDTPZZXEMDNEOV-IUXPMGMMSA-N 0 2 431.275 3.866 50 30 IHEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102867310 557404804 /nfs/dbraw/zinc/40/48/04/557404804.db2.gz VVNZVEHPDRJYHG-MRJHHRETSA-N 0 2 427.472 3.929 50 30 IHEALN CCCCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 ZINC000241435170 557846380 /nfs/dbraw/zinc/84/63/80/557846380.db2.gz NLHPYZCNJXBHJF-UHFFFAOYSA-N 0 2 446.620 3.613 50 30 IHEALN N#Cc1cc2c(cc1NS(=O)(=O)c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)OCO2 ZINC000001440897 568807255 /nfs/dbraw/zinc/80/72/55/568807255.db2.gz FBQMHLHMADDFES-UHFFFAOYSA-N 0 2 439.405 3.788 50 30 IHEALN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC ZINC000014398320 568825968 /nfs/dbraw/zinc/82/59/68/568825968.db2.gz RAWGYECCQRLKHT-UHFFFAOYSA-N 0 2 429.523 3.933 50 30 IHEALN CSc1[nH]c(=O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1C#N ZINC000095948615 569376428 /nfs/dbraw/zinc/37/64/28/569376428.db2.gz WMEGWPCFBLBVQX-UHFFFAOYSA-N 0 2 441.516 3.751 50 30 IHEALN CC(=O)c1cc(S(=O)(=O)Nc2ncccc2OCCCC#N)ccc1Br ZINC000095466406 518290463 /nfs/dbraw/zinc/29/04/63/518290463.db2.gz PHBRMTHGKATLAB-UHFFFAOYSA-N 0 2 438.303 3.530 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C=CCN1C(=O)COc2ccc(-c3csc(NS(=O)(=O)c4ccc(C)cc4)n3)cc21 ZINC000019820197 569582822 /nfs/dbraw/zinc/58/28/22/569582822.db2.gz LMGSHALHCNPIIZ-UHFFFAOYSA-N 0 2 441.534 3.831 50 30 IHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1 ZINC000012688621 526402962 /nfs/dbraw/zinc/40/29/62/526402962.db2.gz JYXQRKXUPQAUFF-AWEZNQCLSA-N 0 2 433.946 3.781 50 30 IHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n1 ZINC000012688621 526402970 /nfs/dbraw/zinc/40/29/70/526402970.db2.gz JYXQRKXUPQAUFF-AWEZNQCLSA-N 0 2 433.946 3.781 50 30 IHEALN C=CCOc1ccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)cc1OC ZINC000034766166 555906374 /nfs/dbraw/zinc/90/63/74/555906374.db2.gz QGLWCRRPLIZIJT-INIZCTEOSA-N 0 2 434.496 3.628 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084472 556656850 /nfs/dbraw/zinc/65/68/50/556656850.db2.gz RTLJNPCOOJGRNA-NKWDDMGQSA-N 0 2 429.473 3.650 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O ZINC000017084472 556656852 /nfs/dbraw/zinc/65/68/52/556656852.db2.gz RTLJNPCOOJGRNA-NKWDDMGQSA-N 0 2 429.473 3.650 50 30 IHEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000108250525 557542221 /nfs/dbraw/zinc/54/22/21/557542221.db2.gz FETZLKRMMSTJRD-YLJYHZDGSA-N 0 2 429.505 3.767 50 30 IHEALN COc1ccc(CNC(=O)C[C@@H]2SC(=Nc3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000252607815 569195217 /nfs/dbraw/zinc/19/52/17/569195217.db2.gz HEOABEGMXNPADH-FQEVSTJZSA-N 0 2 425.554 3.989 50 30 IHEALN COc1ccc(CNC(=O)CC2SC(=Nc3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000252607815 569195218 /nfs/dbraw/zinc/19/52/18/569195218.db2.gz HEOABEGMXNPADH-FQEVSTJZSA-N 0 2 425.554 3.989 50 30 IHEALN COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nc(OC)n1 ZINC000002217862 569204025 /nfs/dbraw/zinc/20/40/25/569204025.db2.gz QFDHHIPSKYJCEQ-CIAFOILYSA-N 0 2 432.889 3.699 50 30 IHEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000002936333 519014647 /nfs/dbraw/zinc/01/46/47/519014647.db2.gz SMIODVSMKAWCIX-LFIBNONCSA-N 0 2 441.281 3.989 50 30 IHEALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000013400022 520899598 /nfs/dbraw/zinc/89/95/98/520899598.db2.gz NXFGKGXCQVROSM-GIVPXCGWSA-N 0 2 443.532 3.866 50 30 IHEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000013690345 524297355 /nfs/dbraw/zinc/29/73/55/524297355.db2.gz AJSVMNHVABCCEI-QGZVFWFLSA-N 0 2 443.431 3.916 50 30 IHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1 ZINC000022764632 526427815 /nfs/dbraw/zinc/42/78/15/526427815.db2.gz VYPBPYUWZMBJSF-MRXNPFEDSA-N 0 2 442.570 3.643 50 30 IHEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1 ZINC000022764632 526427818 /nfs/dbraw/zinc/42/78/18/526427818.db2.gz VYPBPYUWZMBJSF-MRXNPFEDSA-N 0 2 442.570 3.643 50 30 IHEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009370825 556286209 /nfs/dbraw/zinc/28/62/09/556286209.db2.gz HHVSVMWTYZLLRE-CQSZACIVSA-N 0 2 428.451 3.599 50 30 IHEALN COc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000017195213 556672698 /nfs/dbraw/zinc/67/26/98/556672698.db2.gz VHIROAOVXFYNOP-HNNXBMFYSA-N 0 2 434.315 3.706 50 30 IHEALN COc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000017195213 556672699 /nfs/dbraw/zinc/67/26/99/556672699.db2.gz VHIROAOVXFYNOP-HNNXBMFYSA-N 0 2 434.315 3.706 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019638971 556836641 /nfs/dbraw/zinc/83/66/41/556836641.db2.gz XSJRWKWAXJNZPG-OPAMFIHVSA-N 0 2 434.448 3.835 50 30 IHEALN COc1cc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c([N+](=O)[O-])c1 ZINC000019849697 556930351 /nfs/dbraw/zinc/93/03/51/556930351.db2.gz XUUJEEMOXHYIAY-ZVBGSRNCSA-N 0 2 428.323 3.767 50 30 IHEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000009311416 568818433 /nfs/dbraw/zinc/81/84/33/568818433.db2.gz ALEXYRAPLBJBAW-UYRXBGFRSA-N 0 2 436.464 3.585 50 30 IHEALN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000009042002 569497681 /nfs/dbraw/zinc/49/76/81/569497681.db2.gz BDHJZIIJBCZMHT-UHFFFAOYSA-N 0 2 447.545 3.851 50 30 IHEALN O=C(CC1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000009109472 569501984 /nfs/dbraw/zinc/50/19/84/569501984.db2.gz LUFOHOFZDQCYST-SBUZPKSBSA-N 0 2 449.305 3.539 50 30 IHEALN O=C(C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000009109472 569501985 /nfs/dbraw/zinc/50/19/85/569501985.db2.gz LUFOHOFZDQCYST-SBUZPKSBSA-N 0 2 449.305 3.539 50 30 IHEALN Cc1csc(C(C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1 ZINC000022764628 526401709 /nfs/dbraw/zinc/40/17/09/526401709.db2.gz VYPBPYUWZMBJSF-INIZCTEOSA-N 0 2 442.570 3.643 50 30 IHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1 ZINC000022764628 526401715 /nfs/dbraw/zinc/40/17/15/526401715.db2.gz VYPBPYUWZMBJSF-INIZCTEOSA-N 0 2 442.570 3.643 50 30 IHEALN COc1cc(OC)c(NC(=O)CC2S/C(=N\N=C3CCCCC3)NC2=O)cc1Cl ZINC000008386153 556161921 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VPNUWGKNUBQJJK-IDTYTIONSA-N 0 2 442.449 3.749 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102697624 557365058 /nfs/dbraw/zinc/36/50/58/557365058.db2.gz GWXMCDNACKKWGB-MRPLLJTBSA-N 0 2 444.490 3.827 50 30 IHEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC ZINC000006508342 568806522 /nfs/dbraw/zinc/80/65/22/568806522.db2.gz BFXIVWPVBAIQIM-RGEXLXHISA-N 0 2 436.464 3.715 50 30 IHEALN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000009310764 568818257 /nfs/dbraw/zinc/81/82/57/568818257.db2.gz JGQOIXVXJQNQML-XSFVSMFZSA-N 0 2 448.450 3.631 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252627403 569203510 /nfs/dbraw/zinc/20/35/10/569203510.db2.gz RTLJNPCOOJGRNA-SFHVURJKSA-N 0 2 429.473 3.650 50 30 IHEALN CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1SC(=Nc2ccc(F)cc2)N(C)C1=O ZINC000252627403 569203511 /nfs/dbraw/zinc/20/35/11/569203511.db2.gz RTLJNPCOOJGRNA-SFHVURJKSA-N 0 2 429.473 3.650 50 30 IHEALN COc1ccc(CN=Nc2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)cc1 ZINC000252679514 569210662 /nfs/dbraw/zinc/21/06/62/569210662.db2.gz NPOIHHJRIANHIG-UHFFFAOYSA-N 0 2 431.905 3.694 50 30 IHEALN C=CCNC(=O)c1ccc(Cn2c(=O)c3cc(OCC)c(OCC)cc3[nH]c2=S)cc1 ZINC000003010219 569435340 /nfs/dbraw/zinc/43/53/40/569435340.db2.gz BKZCBTWGERDYSU-UHFFFAOYSA-N 0 2 439.537 3.821 50 30 IHEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100006139 557237351 /nfs/dbraw/zinc/23/73/51/557237351.db2.gz FMCMZHJTXJQQCN-YZGWKJHDSA-N 0 2 429.505 3.558 50 30 IHEALN O=S(=O)(CCc1ccccc1)/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000000952570 568645804 /nfs/dbraw/zinc/64/58/04/568645804.db2.gz SFQWKTVEEQSDQE-VCHYOVAHSA-N 0 2 447.148 3.909 50 30 IHEALN C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[nH]2)cc1 ZINC000034764268 568867219 /nfs/dbraw/zinc/86/72/19/568867219.db2.gz LMLLBQKPSKUABG-UHFFFAOYSA-N 0 2 430.508 3.717 50 30 IHEALN COC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000009846458 569570998 /nfs/dbraw/zinc/57/09/98/569570998.db2.gz SSXVSABDFLSFIY-BLRPHQBRSA-N 0 2 431.901 3.717 50 30 IHEALN COC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000009846458 569570999 /nfs/dbraw/zinc/57/09/99/569570999.db2.gz SSXVSABDFLSFIY-BLRPHQBRSA-N 0 2 431.901 3.717 50 30 IHEALN CCOC(=O)[C@](NC(=O)c1ccccc1F)(Nc1ccc(F)c(F)c1F)C(F)(F)F ZINC000008445388 556179654 /nfs/dbraw/zinc/17/96/54/556179654.db2.gz BOHYKDYOUOGYPO-QGZVFWFLSA-N 0 2 438.299 3.907 50 30 IHEALN C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)cc2[nH]c1=S ZINC000032742122 556304069 /nfs/dbraw/zinc/30/40/69/556304069.db2.gz PPFBDBSFXWZJNF-AWEZNQCLSA-N 0 2 437.521 3.524 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000013879936 556325004 /nfs/dbraw/zinc/32/50/04/556325004.db2.gz PIWPBQSNZKDTAY-FGGSVNHKSA-N 0 2 443.500 3.983 50 30 IHEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000013879936 556325008 /nfs/dbraw/zinc/32/50/08/556325008.db2.gz PIWPBQSNZKDTAY-FGGSVNHKSA-N 0 2 443.500 3.983 50 30 IHEALN COc1ccc(-c2nc(SCC(=O)N[C@H](c3ccccc3)C(C)C)[nH]c(=O)c2C#N)cc1 ZINC000032883006 556509650 /nfs/dbraw/zinc/50/96/50/556509650.db2.gz NJXUYUIWMMHOCC-NRFANRHFSA-N 0 2 448.548 3.923 50 30 IHEALN COC(=O)c1ccccc1NC(=O)CC1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000252621860 556692939 /nfs/dbraw/zinc/69/29/39/556692939.db2.gz NIFISQYFINLEOK-GOSISDBHSA-N 0 2 438.509 3.962 50 30 IHEALN COC(=O)c1ccccc1NC(=O)C[C@H]1SC(=NN=C(C)c2ccc(C)cc2)NC1=O ZINC000252621860 556692941 /nfs/dbraw/zinc/69/29/41/556692941.db2.gz NIFISQYFINLEOK-GOSISDBHSA-N 0 2 438.509 3.962 50 30 IHEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071757 557298286 /nfs/dbraw/zinc/29/82/86/557298286.db2.gz FMCMZHJTXJQQCN-YSIASYRMSA-N 0 2 429.505 3.558 50 30 IHEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)s1 ZINC000100161735 557339078 /nfs/dbraw/zinc/33/90/78/557339078.db2.gz ZADQJIBNKSNUGY-VAWYXSNFSA-N 0 2 432.502 3.849 50 30 IHEALN COc1cc(NS(=O)(=O)c2ccc(N=Cc3c[nH]c4ccccc34)cc2)nc(OC)n1 ZINC000252629775 569203921 /nfs/dbraw/zinc/20/39/21/569203921.db2.gz UNKUQHSSUGDKTR-UHFFFAOYSA-N 0 2 437.481 3.527 50 30 IHEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C ZINC000008779320 569475541 /nfs/dbraw/zinc/47/55/41/569475541.db2.gz SOGHIZJPTIQSSM-AWEZNQCLSA-N 0 2 444.490 3.984 50 30 IHEALN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc(Cl)c3)C1=O)CCCC2 ZINC000008430638 132281717 /nfs/dbraw/zinc/28/17/17/132281717.db2.gz QSLBDWWZYVRCNM-GDNBJRDFSA-N 0 2 426.885 3.731 50 30 IHEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccn1 ZINC000013685665 524193782 /nfs/dbraw/zinc/19/37/82/524193782.db2.gz XKSUUGCAQZRGOQ-MRXNPFEDSA-N 0 2 442.884 3.686 50 30 IHEALN C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCCO4)cc2[nH]c1=S ZINC000032742121 556303970 /nfs/dbraw/zinc/30/39/70/556303970.db2.gz PPFBDBSFXWZJNF-CQSZACIVSA-N 0 2 437.521 3.524 50 30 IHEALN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019638975 556836702 /nfs/dbraw/zinc/83/67/02/556836702.db2.gz XSJRWKWAXJNZPG-ZHRRBRCNSA-N 0 2 434.448 3.835 50 30 IHEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002945246 557135531 /nfs/dbraw/zinc/13/55/31/557135531.db2.gz LMUUNGKCZQAQGH-SFQUDFHCSA-N 0 2 426.856 3.970 50 30 IHEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 ZINC000000724781 557153252 /nfs/dbraw/zinc/15/32/52/557153252.db2.gz HWECMCPPOWKXJS-QGZVFWFLSA-N 0 2 442.928 3.883 50 30 IHEALN CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 ZINC000000724781 557153255 /nfs/dbraw/zinc/15/32/55/557153255.db2.gz HWECMCPPOWKXJS-QGZVFWFLSA-N 0 2 442.928 3.883 50 30 IHEALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000001101019 568657974 /nfs/dbraw/zinc/65/79/74/568657974.db2.gz MFOJCWTWFJGNQD-CIAFOILYSA-N 0 2 428.423 3.771 50 30 IHEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000009310939 568818317 /nfs/dbraw/zinc/81/83/17/568818317.db2.gz INJGVWQAHJSIMD-LFIBNONCSA-N 0 2 441.281 3.989 50 30 IHEALN CC(C)c1nnc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)s1 ZINC000010060490 569299288 /nfs/dbraw/zinc/29/92/88/569299288.db2.gz QAWAABMNYWCKRT-LLVKDONJSA-N 0 2 426.527 3.815 50 30 IHEALN