smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000012393444 520683453 /nfs/dbraw/zinc/68/34/53/520683453.db2.gz STBSAECSVDKQLU-BENAFQEDSA-N 0 2 432.977 4.458 50 30 IIEALN CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000012393444 520683461 /nfs/dbraw/zinc/68/34/61/520683461.db2.gz STBSAECSVDKQLU-BENAFQEDSA-N 0 2 432.977 4.458 50 30 IIEALN CCOc1ccc(C=[NH+]Nc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[n-]2)cc1 ZINC000020608312 520853469 /nfs/dbraw/zinc/85/34/69/520853469.db2.gz YXYANOXDVKIAOJ-WYMPLXKRSA-N 0 2 439.585 4.383 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009601473 556302460 /nfs/dbraw/zinc/30/24/60/556302460.db2.gz UYEGUZSNXARQAY-MAVBTGMRSA-N 0 2 427.526 4.074 50 30 IIEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009601473 556302462 /nfs/dbraw/zinc/30/24/62/556302462.db2.gz UYEGUZSNXARQAY-MAVBTGMRSA-N 0 2 427.526 4.074 50 30 IIEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961517 556349380 /nfs/dbraw/zinc/34/93/80/556349380.db2.gz GAKGKCXKUKUHAH-OAQYLSRUSA-N 0 2 437.883 4.082 50 30 IIEALN Cc1ccccc1NC(=O)c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c1 ZINC000016184438 556587511 /nfs/dbraw/zinc/58/75/11/556587511.db2.gz XUCMLMRQSCZECR-WSDLNYQXSA-N 0 2 435.396 4.215 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101766423 557295791 /nfs/dbraw/zinc/29/57/91/557295791.db2.gz VFTPTLHUJUAYAX-FQEVSTJZSA-N 0 2 449.532 4.185 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101766423 557295792 /nfs/dbraw/zinc/29/57/92/557295792.db2.gz VFTPTLHUJUAYAX-FQEVSTJZSA-N 0 2 449.532 4.185 50 30 IIEALN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000102571178 557354703 /nfs/dbraw/zinc/35/47/03/557354703.db2.gz PULUQAXXLQQPKX-DPEHCCBOSA-N 0 2 445.497 4.399 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 ZINC000102802135 557390917 /nfs/dbraw/zinc/39/09/17/557390917.db2.gz AJIAIXRCSUFMMK-IBOXJLQUSA-N 0 2 429.860 4.265 50 30 IIEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2)nn1 ZINC000006060024 568820049 /nfs/dbraw/zinc/82/00/49/568820049.db2.gz MCTLNHCILWCHTR-SRZZPIQSSA-N 0 2 437.308 4.343 50 30 IIEALN CC(=O)C(N=Nc1cc(-c2ccccc2)n[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000252588349 569191574 /nfs/dbraw/zinc/19/15/74/569191574.db2.gz AAZROKPZECYJHF-UHFFFAOYSA-N 0 2 430.493 4.196 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252625002 569203059 /nfs/dbraw/zinc/20/30/59/569203059.db2.gz QAXJLMFCGGLIBO-UXHICEINSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252625002 569203060 /nfs/dbraw/zinc/20/30/60/569203060.db2.gz QAXJLMFCGGLIBO-UXHICEINSA-N 0 2 437.565 4.443 50 30 IIEALN O=S(=O)(Nc1ccc(O)cc1)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F ZINC000019943899 569332176 /nfs/dbraw/zinc/33/21/76/569332176.db2.gz WLLWEYRBXUQRMR-UHFFFAOYSA-N 0 2 425.281 4.320 50 30 IIEALN O=S(=O)(N=C(O)NC1CCCCC1)c1cnccc1Sc1ccccc1Cl ZINC000096593862 569402028 /nfs/dbraw/zinc/40/20/28/569402028.db2.gz ZMYZMVIKCKQIFE-UHFFFAOYSA-N 0 2 425.963 4.411 50 30 IIEALN CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)s1 ZINC000009540894 569545835 /nfs/dbraw/zinc/54/58/35/569545835.db2.gz LBEXCFGVJXJLGI-OAHLLOKOSA-N 0 2 445.497 4.474 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009846476 569571041 /nfs/dbraw/zinc/57/10/41/569571041.db2.gz ISAJMECNKAYNCS-JOGXUEJDSA-N 0 2 445.928 4.107 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009846476 569571042 /nfs/dbraw/zinc/57/10/42/569571042.db2.gz ISAJMECNKAYNCS-JOGXUEJDSA-N 0 2 445.928 4.107 50 30 IIEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)c(Cl)c3)cc2[nH]c1=S ZINC000012522524 519161403 /nfs/dbraw/zinc/16/14/03/519161403.db2.gz DOYQODVGGGTXKT-UHFFFAOYSA-N 0 2 428.901 4.109 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2C2CC2)n1 ZINC000013114748 526426697 /nfs/dbraw/zinc/42/66/97/526426697.db2.gz RHFZUMZNWYPXNH-OAHLLOKOSA-N 0 2 434.550 4.495 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2C2CC2)n1 ZINC000013114748 526426702 /nfs/dbraw/zinc/42/67/02/526426702.db2.gz RHFZUMZNWYPXNH-OAHLLOKOSA-N 0 2 434.550 4.495 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000001212923 555682757 /nfs/dbraw/zinc/68/27/57/555682757.db2.gz CCPNXPZQVSHLQB-YBNTXHARSA-N 0 2 444.944 4.079 50 30 IIEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000001212923 555682759 /nfs/dbraw/zinc/68/27/59/555682759.db2.gz CCPNXPZQVSHLQB-YBNTXHARSA-N 0 2 444.944 4.079 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 ZINC000009363627 556285746 /nfs/dbraw/zinc/28/57/46/556285746.db2.gz OPGNNIJFOGEAQZ-INIZCTEOSA-N 0 2 429.860 4.422 50 30 IIEALN Cc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 ZINC000016114970 556583509 /nfs/dbraw/zinc/58/35/09/556583509.db2.gz FTNKEAAZVPYCDX-XAOCGEIJSA-N 0 2 445.548 4.044 50 30 IIEALN Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 ZINC000016114970 556583517 /nfs/dbraw/zinc/58/35/17/556583517.db2.gz FTNKEAAZVPYCDX-XAOCGEIJSA-N 0 2 445.548 4.044 50 30 IIEALN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741877 556635708 /nfs/dbraw/zinc/63/57/08/556635708.db2.gz DZMOOZZXYCKMSJ-GNISGLHKSA-N 0 2 434.473 4.430 50 30 IIEALN O=C([O-])c1ccc(N2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)CC2)[nH+]c1 ZINC000328591277 557020978 /nfs/dbraw/zinc/02/09/78/557020978.db2.gz CWUQJGOXNPUAFC-UHFFFAOYSA-N 0 2 443.503 4.492 50 30 IIEALN COC(=O)CC1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O ZINC000101379697 557281651 /nfs/dbraw/zinc/28/16/51/557281651.db2.gz NQFYLORMCOORIQ-NWIBBQCFSA-N 0 2 425.485 4.044 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102649178 557361239 /nfs/dbraw/zinc/36/12/39/557361239.db2.gz XUWBPXUYONHXKB-YDJIHCHBSA-N 0 2 449.850 4.265 50 30 IIEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1 ZINC000000934477 568638785 /nfs/dbraw/zinc/63/87/85/568638785.db2.gz CXOIVPUIRGLDEC-ZDUSSCGKSA-N 0 2 448.323 4.145 50 30 IIEALN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)SC1=S ZINC000015011424 568827833 /nfs/dbraw/zinc/82/78/33/568827833.db2.gz AVLHMOHUMJNFOL-UXBLZVDNSA-N 0 2 435.162 4.304 50 30 IIEALN C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)SC1=S ZINC000001206557 568833505 /nfs/dbraw/zinc/83/35/05/568833505.db2.gz AVLHMOHUMJNFOL-POHAHGRESA-N 0 2 435.162 4.304 50 30 IIEALN O=C(CC1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F ZINC000015231897 568928083 /nfs/dbraw/zinc/92/80/83/568928083.db2.gz ZJOKQCHHQVHDGQ-AWEZNQCLSA-N 0 2 429.370 4.232 50 30 IIEALN O=C(C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F ZINC000015231897 568928088 /nfs/dbraw/zinc/92/80/88/568928088.db2.gz ZJOKQCHHQVHDGQ-AWEZNQCLSA-N 0 2 429.370 4.232 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252612468 569197374 /nfs/dbraw/zinc/19/73/74/569197374.db2.gz IUCOHGDOMBLBST-UHFFFAOYSA-N 0 2 429.436 4.213 50 30 IIEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000008817300 556218099 /nfs/dbraw/zinc/21/80/99/556218099.db2.gz YUXLPPCXYSONBT-INIZCTEOSA-N 0 2 441.852 4.488 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl ZINC000015768366 556549603 /nfs/dbraw/zinc/54/96/03/556549603.db2.gz DWAUGHULBFJOMV-GGWRSAJRSA-N 0 2 426.929 4.264 50 30 IIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl ZINC000015768366 556549607 /nfs/dbraw/zinc/54/96/07/556549607.db2.gz DWAUGHULBFJOMV-GGWRSAJRSA-N 0 2 426.929 4.264 50 30 IIEALN O=C(c1ccco1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000101101347 557255590 /nfs/dbraw/zinc/25/55/90/557255590.db2.gz HJSVTDCLQGTRLO-GHNGSUTGSA-N 0 2 439.265 4.059 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102617137 557359266 /nfs/dbraw/zinc/35/92/66/557359266.db2.gz JKVAFDXUHJNYRC-REQDGWNSSA-N 0 2 433.511 4.087 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000102617130 557359292 /nfs/dbraw/zinc/35/92/92/557359292.db2.gz JKVAFDXUHJNYRC-MNWMYKRDSA-N 0 2 433.511 4.087 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000104192933 557452908 /nfs/dbraw/zinc/45/29/08/557452908.db2.gz INGBJXWRFMDCQU-ZHHPLPSFSA-N 0 2 437.536 4.406 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 ZINC000009013461 562966653 /nfs/dbraw/zinc/96/66/53/562966653.db2.gz XMPWVCLFLGKPGP-CYBMUJFWSA-N 0 2 433.898 4.289 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009320296 562969312 /nfs/dbraw/zinc/96/93/12/562969312.db2.gz LQLTXICPQFVKRR-OAHLLOKOSA-N 0 2 443.481 4.331 50 30 IIEALN COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O ZINC000001386141 568784687 /nfs/dbraw/zinc/78/46/87/568784687.db2.gz VKCHOSUHLJFCPR-OEXZBZRSSA-N 0 2 425.790 4.357 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000009311374 568818004 /nfs/dbraw/zinc/81/80/04/568818004.db2.gz CEFOQIYFZDEIRR-LICLKQGHSA-N 0 2 440.883 4.197 50 30 IIEALN COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846469 569479040 /nfs/dbraw/zinc/47/90/40/569479040.db2.gz WZCKGUNFOTWRCE-GOSISDBHSA-N 0 2 444.281 4.033 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000017778358 556679349 /nfs/dbraw/zinc/67/93/49/556679349.db2.gz QAXJLMFCGGLIBO-CJUWJIDESA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000017778358 556679354 /nfs/dbraw/zinc/67/93/54/556679354.db2.gz QAXJLMFCGGLIBO-CJUWJIDESA-N 0 2 437.565 4.443 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000101325234 557273702 /nfs/dbraw/zinc/27/37/02/557273702.db2.gz VLBMHLCAWNSEGB-IDTYTIONSA-N 0 2 443.481 4.175 50 30 IIEALN CCOC(=O)c1csc(NNC(=CC(=O)c2ccc(OCC)cc2)C(F)(F)F)n1 ZINC000001414990 568790551 /nfs/dbraw/zinc/79/05/51/568790551.db2.gz JJUGWNATRWXLGD-HAHDFKILSA-N 0 2 429.420 4.322 50 30 IIEALN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063476 518938574 /nfs/dbraw/zinc/93/85/74/518938574.db2.gz DIUHFEOHPYATMS-UHFFFAOYSA-N 0 2 449.941 4.305 50 30 IIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000009601164 520860133 /nfs/dbraw/zinc/86/01/33/520860133.db2.gz ONNPMZFOEPZNHY-MAVBTGMRSA-N 0 2 427.526 4.074 50 30 IIEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000001020257 555603441 /nfs/dbraw/zinc/60/34/41/555603441.db2.gz IPWWFPPCBNGCTN-INIZCTEOSA-N 0 2 430.247 4.468 50 30 IIEALN Cc1ccc(C(=O)C(C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000032682214 556426831 /nfs/dbraw/zinc/42/68/31/556426831.db2.gz OYMONAJXDMYXHB-SFHVURJKSA-N 0 2 425.897 4.334 50 30 IIEALN Cc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000032682214 556426835 /nfs/dbraw/zinc/42/68/35/556426835.db2.gz OYMONAJXDMYXHB-SFHVURJKSA-N 0 2 425.897 4.334 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 ZINC000016115624 556583879 /nfs/dbraw/zinc/58/38/79/556583879.db2.gz SJBPOYJXZOOZED-CPHRPENTSA-N 0 2 435.336 4.252 50 30 IIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 ZINC000016115624 556583881 /nfs/dbraw/zinc/58/38/81/556583881.db2.gz SJBPOYJXZOOZED-CPHRPENTSA-N 0 2 435.336 4.252 50 30 IIEALN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@@H]1CCCO1 ZINC000018044610 557234333 /nfs/dbraw/zinc/23/43/33/557234333.db2.gz ZUVOTKSZXLTFMO-YEUQJPETSA-N 0 2 425.466 4.083 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102603807 557358156 /nfs/dbraw/zinc/35/81/56/557358156.db2.gz SVDFGJZFEHESIN-MNWMYKRDSA-N 0 2 433.898 4.133 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102705770 557366394 /nfs/dbraw/zinc/36/63/94/557366394.db2.gz QFOTZSJFALYGMT-HOGKFDNTSA-N 0 2 441.499 4.237 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000100507822 557411756 /nfs/dbraw/zinc/41/17/56/557411756.db2.gz LKKDEESSLCBVNT-LVWGJNHUSA-N 0 2 429.436 4.213 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000015723139 557463407 /nfs/dbraw/zinc/46/34/07/557463407.db2.gz NFDNJDNCPYIOQI-OQLLNIDSSA-N 0 2 447.274 4.233 50 30 IIEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000252638144 569208230 /nfs/dbraw/zinc/20/82/30/569208230.db2.gz XZRVDKAPKQTQSG-LJQANCHMSA-N 0 2 440.525 4.193 50 30 IIEALN COc1ccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000252638144 569208231 /nfs/dbraw/zinc/20/82/31/569208231.db2.gz XZRVDKAPKQTQSG-LJQANCHMSA-N 0 2 440.525 4.193 50 30 IIEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961516 556349314 /nfs/dbraw/zinc/34/93/14/556349314.db2.gz GAKGKCXKUKUHAH-NRFANRHFSA-N 0 2 437.883 4.082 50 30 IIEALN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N/c2ccccc2)N1C[C@H]1CCCO1 ZINC000018246973 557253891 /nfs/dbraw/zinc/25/38/91/557253891.db2.gz ZUVOTKSZXLTFMO-NLGBOFSTSA-N 0 2 425.466 4.083 50 30 IIEALN COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102515990 557350660 /nfs/dbraw/zinc/35/06/60/557350660.db2.gz AJWFHIOVDMJGTA-AYWGPLOBSA-N 0 2 431.488 4.307 50 30 IIEALN COc1ccccc1NC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1 ZINC000008654666 562960263 /nfs/dbraw/zinc/96/02/63/562960263.db2.gz VVSUPVBDQDOEAP-UHFFFAOYSA-N 0 2 448.548 4.345 50 30 aggregator IIEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000001000718 568650093 /nfs/dbraw/zinc/65/00/93/568650093.db2.gz XZRVDKAPKQTQSG-IBGZPJMESA-N 0 2 440.525 4.193 50 30 IIEALN COc1ccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000001000718 568650095 /nfs/dbraw/zinc/65/00/95/568650095.db2.gz XZRVDKAPKQTQSG-IBGZPJMESA-N 0 2 440.525 4.193 50 30 IIEALN O=C(c1nccs1)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001413202 568789900 /nfs/dbraw/zinc/78/99/00/568789900.db2.gz IHRGNCGYRBOWJX-MRXNPFEDSA-N 0 2 441.852 4.488 50 30 IIEALN FC(F)C1N=NC(=S)N1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000002790115 569421424 /nfs/dbraw/zinc/42/14/24/569421424.db2.gz MNKIAOHAODMFGU-FBCYGCLPSA-N 0 2 429.246 4.321 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 ZINC000009466219 569538153 /nfs/dbraw/zinc/53/81/53/569538153.db2.gz JMBMLXWTBUHDRP-INIZCTEOSA-N 0 2 435.534 4.320 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 ZINC000009466219 569538154 /nfs/dbraw/zinc/53/81/54/569538154.db2.gz JMBMLXWTBUHDRP-INIZCTEOSA-N 0 2 435.534 4.320 50 30 IIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000009846327 569570986 /nfs/dbraw/zinc/57/09/86/569570986.db2.gz VCUOQARQCMYECF-COPMAWBXSA-N 0 2 427.526 4.074 50 30 IIEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cccc(-c4nc(C)c(C)o4)c3)cc2[nH]c1=S ZINC000040156103 519197859 /nfs/dbraw/zinc/19/78/59/519197859.db2.gz OSIQDXMMIKSLGA-UHFFFAOYSA-N 0 2 432.505 4.395 50 30 IIEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(F)cc2F)cc1 ZINC000058306428 521481125 /nfs/dbraw/zinc/48/11/25/521481125.db2.gz SUOFIXIKGHXPIB-IBGZPJMESA-N 0 2 427.403 4.021 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl ZINC000015767654 525090915 /nfs/dbraw/zinc/09/09/15/525090915.db2.gz XTRCQTRJCCAWDK-FIKCODCVSA-N 0 2 440.956 4.305 50 30 IIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl ZINC000015767654 525090929 /nfs/dbraw/zinc/09/09/29/525090929.db2.gz XTRCQTRJCCAWDK-FIKCODCVSA-N 0 2 440.956 4.305 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)n1 ZINC000023327034 526426615 /nfs/dbraw/zinc/42/66/15/526426615.db2.gz FBONCKHWLNLAOQ-BXKDBHETSA-N 0 2 429.596 4.132 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)n1 ZINC000023327034 526426621 /nfs/dbraw/zinc/42/66/21/526426621.db2.gz FBONCKHWLNLAOQ-BXKDBHETSA-N 0 2 429.596 4.132 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl ZINC000015768369 556549650 /nfs/dbraw/zinc/54/96/50/556549650.db2.gz DWAUGHULBFJOMV-RAMIVWIBSA-N 0 2 426.929 4.264 50 30 IIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\C=C\c3ccccc3)NC2=O)cc1Cl ZINC000015768369 556549652 /nfs/dbraw/zinc/54/96/52/556549652.db2.gz DWAUGHULBFJOMV-RAMIVWIBSA-N 0 2 426.929 4.264 50 30 IIEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000101231631 557264084 /nfs/dbraw/zinc/26/40/84/557264084.db2.gz NJMLQGAAKDAVGP-LFVOPCPISA-N 0 2 441.325 4.123 50 30 IIEALN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000100505461 557411692 /nfs/dbraw/zinc/41/16/92/557411692.db2.gz UNKJTUZXWYWENM-HXUWFJFHSA-N 0 2 428.485 4.248 50 30 IIEALN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000101726476 557457249 /nfs/dbraw/zinc/45/72/49/557457249.db2.gz KXUCBELPESPBML-GZTJUZNOSA-N 0 2 426.450 4.152 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 ZINC000252632266 569204859 /nfs/dbraw/zinc/20/48/59/569204859.db2.gz VSCZAUKTCNNUCX-UHFFFAOYSA-N 0 2 439.435 4.088 50 30 IIEALN O=C(CC1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386161 556161900 /nfs/dbraw/zinc/16/19/00/556161900.db2.gz PBFZESROYHWBDZ-CYBMUJFWSA-N 0 2 432.855 4.205 50 30 IIEALN O=C(C[C@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386161 556161901 /nfs/dbraw/zinc/16/19/01/556161901.db2.gz PBFZESROYHWBDZ-CYBMUJFWSA-N 0 2 432.855 4.205 50 30 IIEALN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cc([N+](=O)[O-])ccc1O ZINC000009846905 556313521 /nfs/dbraw/zinc/31/35/21/556313521.db2.gz SECXLDHUOXWQHN-IBGZPJMESA-N 0 2 446.463 4.392 50 30 IIEALN O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1N1CCOCC1)c1ccccc1 ZINC000098086961 557124135 /nfs/dbraw/zinc/12/41/35/557124135.db2.gz KEQVMPMVYGOQBN-PCLIKHOPSA-N 0 2 446.463 4.140 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000018011197 557169578 /nfs/dbraw/zinc/16/95/78/557169578.db2.gz QAXJLMFCGGLIBO-PMACEKPBSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000018011197 557169580 /nfs/dbraw/zinc/16/95/80/557169580.db2.gz QAXJLMFCGGLIBO-PMACEKPBSA-N 0 2 437.565 4.443 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000096737185 557204424 /nfs/dbraw/zinc/20/44/24/557204424.db2.gz ISUAQTOMNJDSOY-RSTPCFTMSA-N 0 2 427.526 4.074 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102545605 557348680 /nfs/dbraw/zinc/34/86/80/557348680.db2.gz RFEBGTUTGHVLDJ-WOOAAIBNSA-N 0 2 438.823 4.463 50 30 IIEALN O=[N+]([O-])c1cccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1O ZINC000027473157 569213952 /nfs/dbraw/zinc/21/39/52/569213952.db2.gz HKCVXAMTWVZBNR-CFRMEGHHSA-N 0 2 439.435 4.088 50 30 IIEALN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)[C@@H]1Oc2ccccc2O[C@@H]1C ZINC000328600776 569318130 /nfs/dbraw/zinc/31/81/30/569318130.db2.gz ZRXQCKBJCDXYNJ-LYHRCORUSA-N 0 2 435.524 4.295 50 30 IIEALN C=CCN1c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2OCC(C)(C)C1=O ZINC000009167010 569509053 /nfs/dbraw/zinc/50/90/53/569509053.db2.gz ZXYSICRQIRAHDO-UHFFFAOYSA-N 0 2 426.947 4.140 50 30 IIEALN O=C(CC1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021224405 527143915 /nfs/dbraw/zinc/14/39/15/527143915.db2.gz ILDAOVZGKUERJP-ZDUSSCGKSA-N 0 2 431.823 4.068 50 30 IIEALN O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021224405 527143922 /nfs/dbraw/zinc/14/39/22/527143922.db2.gz ILDAOVZGKUERJP-ZDUSSCGKSA-N 0 2 431.823 4.068 50 30 IIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 ZINC000015767754 556549632 /nfs/dbraw/zinc/54/96/32/556549632.db2.gz DGZFADBTLIOTRZ-VBYICHLGSA-N 0 2 428.945 4.297 50 30 IIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 ZINC000015767754 556549635 /nfs/dbraw/zinc/54/96/35/556549635.db2.gz DGZFADBTLIOTRZ-VBYICHLGSA-N 0 2 428.945 4.297 50 30 IIEALN Cn1c2ccccc2s/c1=N/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000096836809 556846529 /nfs/dbraw/zinc/84/65/29/556846529.db2.gz CALZKEOKJCVVMX-OSJOWCBESA-N 0 2 441.148 4.405 50 30 IIEALN COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000000719231 557149306 /nfs/dbraw/zinc/14/93/06/557149306.db2.gz WZCKGUNFOTWRCE-SFHVURJKSA-N 0 2 444.281 4.033 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000100145447 557242725 /nfs/dbraw/zinc/24/27/25/557242725.db2.gz QAXJLMFCGGLIBO-SHKQRQRXSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000100145447 557242732 /nfs/dbraw/zinc/24/27/32/557242732.db2.gz QAXJLMFCGGLIBO-SHKQRQRXSA-N 0 2 437.565 4.443 50 30 IIEALN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc([N+](=O)[O-])c(O)c2)C1=O ZINC000101728161 557296325 /nfs/dbraw/zinc/29/63/25/557296325.db2.gz YZNLUAICBAHDQH-GZTJUZNOSA-N 0 2 426.450 4.152 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000102618179 557359624 /nfs/dbraw/zinc/35/96/24/557359624.db2.gz BNGINQZTTPFCPX-REQDGWNSSA-N 0 2 433.511 4.087 50 30 IIEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccs1 ZINC000100430604 557402797 /nfs/dbraw/zinc/40/27/97/557402797.db2.gz LGSSAOIYXVRMEI-VAWYXSNFSA-N 0 2 436.518 4.301 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000009320748 562969283 /nfs/dbraw/zinc/96/92/83/562969283.db2.gz ZRILRESCEUGNLA-OAHLLOKOSA-N 0 2 443.481 4.331 50 30 IIEALN COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2O)cc1OC ZINC000001427483 568794126 /nfs/dbraw/zinc/79/41/26/568794126.db2.gz VNHBIMXVOHPTQE-CNHKJKLMSA-N 0 2 431.080 4.391 50 30 IIEALN O=C(CC1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 ZINC000008711615 569470995 /nfs/dbraw/zinc/47/09/95/569470995.db2.gz WOOQKOODHIVYLQ-BLIPUPTRSA-N 0 2 443.956 4.479 50 30 IIEALN O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 ZINC000008711615 569470996 /nfs/dbraw/zinc/47/09/96/569470996.db2.gz WOOQKOODHIVYLQ-BLIPUPTRSA-N 0 2 443.956 4.479 50 30 IIEALN CC(=C\c1ccccc1)/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000008871618 569480840 /nfs/dbraw/zinc/48/08/40/569480840.db2.gz MOKCGLHJAGJTNE-AEENOWBZSA-N 0 2 425.491 4.482 50 30 IIEALN C=CCN1c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2OCC(C)(C)C1=O ZINC000009171275 569509407 /nfs/dbraw/zinc/50/94/07/569509407.db2.gz DSPGQHJCPGALHF-UHFFFAOYSA-N 0 2 426.947 4.140 50 30 IIEALN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2[nH]c1=S ZINC000012622124 519159388 /nfs/dbraw/zinc/15/93/88/519159388.db2.gz GERXUXSXASUJBD-INIZCTEOSA-N 0 2 427.526 4.351 50 30 IIEALN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000013041632 524367534 /nfs/dbraw/zinc/36/75/34/524367534.db2.gz WLYYKARFEDNVFI-MRXNPFEDSA-N 0 2 438.336 4.118 50 30 IIEALN COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000013041632 524367543 /nfs/dbraw/zinc/36/75/43/524367543.db2.gz WLYYKARFEDNVFI-MRXNPFEDSA-N 0 2 438.336 4.118 50 30 IIEALN N=C1NC(=O)[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 ZINC000008741892 526840406 /nfs/dbraw/zinc/84/04/06/526840406.db2.gz IEUOSZRDGJNOIP-QMMMGPOBSA-N 0 2 449.373 4.064 50 30 IIEALN N=C1NC(=O)C(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 ZINC000008741892 526840412 /nfs/dbraw/zinc/84/04/12/526840412.db2.gz IEUOSZRDGJNOIP-QMMMGPOBSA-N 0 2 449.373 4.064 50 30 IIEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000001020258 555603452 /nfs/dbraw/zinc/60/34/52/555603452.db2.gz IPWWFPPCBNGCTN-MRXNPFEDSA-N 0 2 430.247 4.468 50 30 IIEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001196815 555677056 /nfs/dbraw/zinc/67/70/56/555677056.db2.gz FQDOMHUZZNXFEI-GOSISDBHSA-N 0 2 444.281 4.115 50 30 IIEALN O=C(CC1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386162 556161848 /nfs/dbraw/zinc/16/18/48/556161848.db2.gz PBFZESROYHWBDZ-ZDUSSCGKSA-N 0 2 432.855 4.205 50 30 IIEALN O=C(C[C@@H]1S/C(=N\N=C2CCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386162 556161850 /nfs/dbraw/zinc/16/18/50/556161850.db2.gz PBFZESROYHWBDZ-ZDUSSCGKSA-N 0 2 432.855 4.205 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000015768172 556549536 /nfs/dbraw/zinc/54/95/36/556549536.db2.gz HGNXXVIRAYOXRC-OAKZWBAKSA-N 0 2 428.558 4.124 50 30 IIEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000015768172 556549539 /nfs/dbraw/zinc/54/95/39/556549539.db2.gz HGNXXVIRAYOXRC-OAKZWBAKSA-N 0 2 428.558 4.124 50 30 IIEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(Cl)c(OC)cc3OC)cc2[nH]c1=S ZINC000011601688 557207594 /nfs/dbraw/zinc/20/75/94/557207594.db2.gz WCUCYJQWAKTEPX-UHFFFAOYSA-N 0 2 431.901 4.168 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c1=O ZINC000101495222 557289078 /nfs/dbraw/zinc/28/90/78/557289078.db2.gz HJTDZRJHFJOUFP-FQEVSTJZSA-N 0 2 449.532 4.185 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101495222 557289080 /nfs/dbraw/zinc/28/90/80/557289080.db2.gz HJTDZRJHFJOUFP-FQEVSTJZSA-N 0 2 449.532 4.185 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000104192937 557452759 /nfs/dbraw/zinc/45/27/59/557452759.db2.gz INGBJXWRFMDCQU-AYWGPLOBSA-N 0 2 437.536 4.406 50 30 IIEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1 ZINC000096336103 569396813 /nfs/dbraw/zinc/39/68/13/569396813.db2.gz OCAXLZUOGBYOGG-AWEZNQCLSA-N 0 2 431.267 4.282 50 30 IIEALN CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846470 569479053 /nfs/dbraw/zinc/47/90/53/569479053.db2.gz IHQCEIPHLWJJAR-LJQANCHMSA-N 0 2 446.297 4.351 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000013879992 556324944 /nfs/dbraw/zinc/32/49/44/556324944.db2.gz DRJJMCGWISKRMC-APPAOHSRSA-N 0 2 439.537 4.152 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000013879992 556324950 /nfs/dbraw/zinc/32/49/50/556324950.db2.gz DRJJMCGWISKRMC-APPAOHSRSA-N 0 2 439.537 4.152 50 30 IIEALN O=C(c1ccco1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000101101345 557255650 /nfs/dbraw/zinc/25/56/50/557255650.db2.gz HJSVTDCLQGTRLO-SELCWUDQSA-N 0 2 439.265 4.059 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000009260073 568818278 /nfs/dbraw/zinc/81/82/78/568818278.db2.gz WCOHKUAEAMHCNY-BOPFTXTBSA-N 0 2 440.883 4.142 50 30 IIEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C3CCCc4ccccc43)NC2=O)c1 ZINC000252634593 569207009 /nfs/dbraw/zinc/20/70/09/569207009.db2.gz WOUOIUZFAQJEKB-FQEVSTJZSA-N 0 2 434.521 4.386 50 30 IIEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C3CCCc4ccccc43)NC2=O)c1 ZINC000252634593 569207010 /nfs/dbraw/zinc/20/70/10/569207010.db2.gz WOUOIUZFAQJEKB-FQEVSTJZSA-N 0 2 434.521 4.386 50 30 IIEALN COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 ZINC000252666076 569209578 /nfs/dbraw/zinc/20/95/78/569209578.db2.gz ALJKTYDBOJYIPS-NRFANRHFSA-N 0 2 446.532 4.251 50 30 IIEALN COc1ccc(N=C2S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 ZINC000252666076 569209579 /nfs/dbraw/zinc/20/95/79/569209579.db2.gz ALJKTYDBOJYIPS-NRFANRHFSA-N 0 2 446.532 4.251 50 30 IIEALN C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2[nH]c1=S ZINC000012622122 519159974 /nfs/dbraw/zinc/15/99/74/519159974.db2.gz GERXUXSXASUJBD-MRXNPFEDSA-N 0 2 427.526 4.351 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009007907 556240150 /nfs/dbraw/zinc/24/01/50/556240150.db2.gz FSCMHIQVBSYGAD-HXUWFJFHSA-N 0 2 449.850 4.422 50 30 IIEALN O=C(CC1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000015767485 556549124 /nfs/dbraw/zinc/54/91/24/556549124.db2.gz SQGXTYYDIGUEIC-UJHWAJGWSA-N 0 2 427.338 4.005 50 30 IIEALN O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000015767485 556549128 /nfs/dbraw/zinc/54/91/28/556549128.db2.gz SQGXTYYDIGUEIC-UJHWAJGWSA-N 0 2 427.338 4.005 50 30 IIEALN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cc([N+](=O)[O-])ccc1O ZINC000019644459 556839123 /nfs/dbraw/zinc/83/91/23/556839123.db2.gz SECXLDHUOXWQHN-LJQANCHMSA-N 0 2 446.463 4.392 50 30 IIEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3cccc(Cl)c3)N=C2C)c(C#N)c1C ZINC000000830818 557290834 /nfs/dbraw/zinc/29/08/34/557290834.db2.gz WCTVDJYSNVPEOB-MHWRWJLKSA-N 0 2 428.901 4.477 50 30 IIEALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(C#N)c2)s1 ZINC000033306548 557333428 /nfs/dbraw/zinc/33/34/28/557333428.db2.gz GWHSGVMAZFAVJS-VQHVLOKHSA-N 0 2 442.522 4.236 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000102618172 557359184 /nfs/dbraw/zinc/35/91/84/557359184.db2.gz BNGINQZTTPFCPX-MNWMYKRDSA-N 0 2 433.511 4.087 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102727124 557370027 /nfs/dbraw/zinc/37/00/27/557370027.db2.gz ZGBFPKRIQKLDFO-HOGKFDNTSA-N 0 2 437.536 4.369 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 ZINC000020056000 569332872 /nfs/dbraw/zinc/33/28/72/569332872.db2.gz WZHFQNWHTRUHIO-GOSISDBHSA-N 0 2 446.561 4.122 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 ZINC000020056000 569332873 /nfs/dbraw/zinc/33/28/73/569332873.db2.gz WZHFQNWHTRUHIO-GOSISDBHSA-N 0 2 446.561 4.122 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 ZINC000020055998 569332880 /nfs/dbraw/zinc/33/28/80/569332880.db2.gz WZHFQNWHTRUHIO-SFHVURJKSA-N 0 2 446.561 4.122 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)n1 ZINC000020055998 569332881 /nfs/dbraw/zinc/33/28/81/569332881.db2.gz WZHFQNWHTRUHIO-SFHVURJKSA-N 0 2 446.561 4.122 50 30 IIEALN C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccc2ccccc2c1 ZINC000031619652 569456923 /nfs/dbraw/zinc/45/69/23/569456923.db2.gz IVBMLTVLRBWDOF-MRXNPFEDSA-N 0 2 440.528 4.431 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 ZINC000009466220 569538141 /nfs/dbraw/zinc/53/81/41/569538141.db2.gz JMBMLXWTBUHDRP-MRXNPFEDSA-N 0 2 435.534 4.320 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)n1 ZINC000009466220 569538142 /nfs/dbraw/zinc/53/81/42/569538142.db2.gz JMBMLXWTBUHDRP-MRXNPFEDSA-N 0 2 435.534 4.320 50 30 IIEALN CCOc1ccc(N=C2NC(=O)[C@H](CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000013016643 520861378 /nfs/dbraw/zinc/86/13/78/520861378.db2.gz YVUNOJNBKCBMRG-KRWDZBQOSA-N 0 2 433.327 4.340 50 30 IIEALN CCOc1ccc(N=C2NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000013016643 520861395 /nfs/dbraw/zinc/86/13/95/520861395.db2.gz YVUNOJNBKCBMRG-KRWDZBQOSA-N 0 2 433.327 4.340 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 ZINC000013475907 527369587 /nfs/dbraw/zinc/36/95/87/527369587.db2.gz VSCZAUKTCNNUCX-ZMOGYAJESA-N 0 2 439.435 4.088 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccco2)s1 ZINC000009302096 556275946 /nfs/dbraw/zinc/27/59/46/556275946.db2.gz RBSHUMNFCZQWRY-QGZVFWFLSA-N 0 2 425.466 4.010 50 30 IIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 ZINC000015767751 556549459 /nfs/dbraw/zinc/54/94/59/556549459.db2.gz DGZFADBTLIOTRZ-MJDKSPQASA-N 0 2 428.945 4.297 50 30 IIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc(Cl)cc1 ZINC000015767751 556549463 /nfs/dbraw/zinc/54/94/63/556549463.db2.gz DGZFADBTLIOTRZ-MJDKSPQASA-N 0 2 428.945 4.297 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 ZINC000016115626 556583837 /nfs/dbraw/zinc/58/38/37/556583837.db2.gz SJBPOYJXZOOZED-YJCKXXIQSA-N 0 2 435.336 4.252 50 30 IIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3Cl)NC2=O)cc1 ZINC000016115626 556583839 /nfs/dbraw/zinc/58/38/39/556583839.db2.gz SJBPOYJXZOOZED-YJCKXXIQSA-N 0 2 435.336 4.252 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)n1 ZINC000023327039 557084091 /nfs/dbraw/zinc/08/40/91/557084091.db2.gz FBONCKHWLNLAOQ-JOYOIKCWSA-N 0 2 429.596 4.132 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)n1 ZINC000023327039 557084098 /nfs/dbraw/zinc/08/40/98/557084098.db2.gz FBONCKHWLNLAOQ-JOYOIKCWSA-N 0 2 429.596 4.132 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102691018 557364307 /nfs/dbraw/zinc/36/43/07/557364307.db2.gz BPDHCILSFBQZTD-ZHHPLPSFSA-N 0 2 437.536 4.406 50 30 IIEALN C=CCCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)cc1OC ZINC000034767440 568867271 /nfs/dbraw/zinc/86/72/71/568867271.db2.gz QMLKBAMLCDRRLB-QGZVFWFLSA-N 0 2 448.523 4.018 50 30 IIEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)no1 ZINC000008740917 569472953 /nfs/dbraw/zinc/47/29/53/569472953.db2.gz NVDRMADHTMPJMZ-MRXNPFEDSA-N 0 2 429.226 4.121 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000009601158 569551554 /nfs/dbraw/zinc/55/15/54/569551554.db2.gz DRJJMCGWISKRMC-VWOFGYOZSA-N 0 2 439.537 4.152 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000009601158 569551555 /nfs/dbraw/zinc/55/15/55/569551555.db2.gz DRJJMCGWISKRMC-VWOFGYOZSA-N 0 2 439.537 4.152 50 30 IIEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 ZINC000009849895 569571410 /nfs/dbraw/zinc/57/14/10/569571410.db2.gz DTYAKGUZONTFHF-BWORXHKJSA-N 0 2 448.342 4.048 50 30 IIEALN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000013041633 524366667 /nfs/dbraw/zinc/36/66/67/524366667.db2.gz WLYYKARFEDNVFI-INIZCTEOSA-N 0 2 438.336 4.118 50 30 IIEALN COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1 ZINC000013041633 524366688 /nfs/dbraw/zinc/36/66/88/524366688.db2.gz WLYYKARFEDNVFI-INIZCTEOSA-N 0 2 438.336 4.118 50 30 IIEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000009265188 524392108 /nfs/dbraw/zinc/39/21/08/524392108.db2.gz ZOIFYYFIAVBVBQ-JAMLUQCHSA-N 0 2 428.448 4.040 50 30 IIEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(Br)c2)no1 ZINC000013550964 525050056 /nfs/dbraw/zinc/05/00/56/525050056.db2.gz YNPRDTHROFERMD-MRXNPFEDSA-N 0 2 429.226 4.121 50 30 IIEALN O=C(CC1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000015767482 556549229 /nfs/dbraw/zinc/54/92/29/556549229.db2.gz SQGXTYYDIGUEIC-KMDAILJESA-N 0 2 427.338 4.005 50 30 IIEALN O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000015767482 556549234 /nfs/dbraw/zinc/54/92/34/556549234.db2.gz SQGXTYYDIGUEIC-KMDAILJESA-N 0 2 427.338 4.005 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000101325229 557273675 /nfs/dbraw/zinc/27/36/75/557273675.db2.gz VLBMHLCAWNSEGB-DPEHCCBOSA-N 0 2 443.481 4.175 50 30 IIEALN COc1cc(NC(=O)CC2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000103834789 557318488 /nfs/dbraw/zinc/31/84/88/557318488.db2.gz RJBSNLXIAGOERZ-YQMDHOPXSA-N 0 2 447.944 4.256 50 30 IIEALN COc1cc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000103834789 557318494 /nfs/dbraw/zinc/31/84/94/557318494.db2.gz RJBSNLXIAGOERZ-YQMDHOPXSA-N 0 2 447.944 4.256 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102691026 557364334 /nfs/dbraw/zinc/36/43/34/557364334.db2.gz BPDHCILSFBQZTD-AYWGPLOBSA-N 0 2 437.536 4.406 50 30 IIEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102801249 557390962 /nfs/dbraw/zinc/39/09/62/557390962.db2.gz DYLNADAKNRJIIG-UYTDBDHRSA-N 0 2 441.852 4.331 50 30 IIEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1 ZINC000100430592 557402802 /nfs/dbraw/zinc/40/28/02/557402802.db2.gz WZJZBYJDZJARRK-CCEZHUSRSA-N 0 2 430.489 4.239 50 30 IIEALN CCOP(=O)(OCC)[C@@H](NC(O)=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000003199535 562932752 /nfs/dbraw/zinc/93/27/52/562932752.db2.gz XEMVMCNZIOSSDO-GOSISDBHSA-N 0 2 440.458 4.152 50 30 IIEALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1Cl ZINC000005941306 568738972 /nfs/dbraw/zinc/73/89/72/568738972.db2.gz JBWUFNXLOUGZME-UHFFFAOYSA-N 0 2 441.896 4.273 50 30 IIEALN COc1cc(NC(=O)CC2SC(=Nc3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000252626956 569203307 /nfs/dbraw/zinc/20/33/07/569203307.db2.gz RJBSNLXIAGOERZ-GOSISDBHSA-N 0 2 447.944 4.256 50 30 IIEALN COc1cc(NC(=O)C[C@H]2SC(=Nc3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000252626956 569203308 /nfs/dbraw/zinc/20/33/08/569203308.db2.gz RJBSNLXIAGOERZ-GOSISDBHSA-N 0 2 447.944 4.256 50 30 IIEALN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000009191430 569294100 /nfs/dbraw/zinc/29/41/00/569294100.db2.gz ZUVZRGOAYCVGIH-HHXXYDBFSA-N 0 2 425.554 4.405 50 30 IIEALN O=C(CC1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021224407 527184475 /nfs/dbraw/zinc/18/44/75/527184475.db2.gz ILDAOVZGKUERJP-CYBMUJFWSA-N 0 2 431.823 4.068 50 30 IIEALN O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000021224407 527184478 /nfs/dbraw/zinc/18/44/78/527184478.db2.gz ILDAOVZGKUERJP-CYBMUJFWSA-N 0 2 431.823 4.068 50 30 IIEALN CCCc1cc(=O)nc(N=C(NC(O)=C(CC)c2ccccc2)Nc2ccc(F)cc2)[nH]1 ZINC000013749114 556298437 /nfs/dbraw/zinc/29/84/37/556298437.db2.gz ZXKMQTJBKZKECL-FQEVSTJZSA-N 0 2 435.503 4.462 50 30 IIEALN Cc1ccc(C(=O)C(C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000032682215 556426753 /nfs/dbraw/zinc/42/67/53/556426753.db2.gz OYMONAJXDMYXHB-GOSISDBHSA-N 0 2 425.897 4.334 50 30 IIEALN Cc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000032682215 556426756 /nfs/dbraw/zinc/42/67/56/556426756.db2.gz OYMONAJXDMYXHB-GOSISDBHSA-N 0 2 425.897 4.334 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl ZINC000015767658 556549220 /nfs/dbraw/zinc/54/92/20/556549220.db2.gz XTRCQTRJCCAWDK-YRDQYSPCSA-N 0 2 440.956 4.305 50 30 IIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1Cl ZINC000015767658 556549225 /nfs/dbraw/zinc/54/92/25/556549225.db2.gz XTRCQTRJCCAWDK-YRDQYSPCSA-N 0 2 440.956 4.305 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000015768187 556549555 /nfs/dbraw/zinc/54/95/55/556549555.db2.gz CCPNXPZQVSHLQB-PYGAFPFSSA-N 0 2 444.944 4.079 50 30 IIEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000015768187 556549561 /nfs/dbraw/zinc/54/95/61/556549561.db2.gz CCPNXPZQVSHLQB-PYGAFPFSSA-N 0 2 444.944 4.079 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)s1 ZINC000100614024 556631668 /nfs/dbraw/zinc/63/16/68/556631668.db2.gz CQTOEYMGRJEPEZ-OUKQBFOZSA-N 0 2 428.539 4.018 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000104184031 557452481 /nfs/dbraw/zinc/45/24/81/557452481.db2.gz FMAASEXIPATAOT-HOGKFDNTSA-N 0 2 441.499 4.237 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009014780 562966573 /nfs/dbraw/zinc/96/65/73/562966573.db2.gz XMPWVCLFLGKPGP-ZDUSSCGKSA-N 0 2 433.898 4.289 50 30 IIEALN CCOc1ccc(N=C2NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000009244445 568879543 /nfs/dbraw/zinc/87/95/43/568879543.db2.gz YVUNOJNBKCBMRG-QGZVFWFLSA-N 0 2 433.327 4.340 50 30 IIEALN CCOc1ccc(N=C2NC(=O)C(CC(=O)c3ccc(Br)cc3)S2)cc1 ZINC000009244445 568879547 /nfs/dbraw/zinc/87/95/47/568879547.db2.gz YVUNOJNBKCBMRG-QGZVFWFLSA-N 0 2 433.327 4.340 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)s1 ZINC000009453612 569536621 /nfs/dbraw/zinc/53/66/21/569536621.db2.gz GPFUCSWCHYKTKU-ZDUSSCGKSA-N 0 2 433.511 4.244 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009846475 569570991 /nfs/dbraw/zinc/57/09/91/569570991.db2.gz ISAJMECNKAYNCS-PJXFJRINSA-N 0 2 445.928 4.107 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009846475 569570992 /nfs/dbraw/zinc/57/09/92/569570992.db2.gz ISAJMECNKAYNCS-PJXFJRINSA-N 0 2 445.928 4.107 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000009846301 569571019 /nfs/dbraw/zinc/57/10/19/569571019.db2.gz QYPVAGFIYCIZLP-JOGXUEJDSA-N 0 2 445.928 4.107 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000009846301 569571020 /nfs/dbraw/zinc/57/10/20/569571020.db2.gz QYPVAGFIYCIZLP-JOGXUEJDSA-N 0 2 445.928 4.107 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102705765 557366548 /nfs/dbraw/zinc/36/65/48/557366548.db2.gz QFOTZSJFALYGMT-MOBKVPTQSA-N 0 2 441.499 4.237 50 30 IIEALN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000009260070 568818212 /nfs/dbraw/zinc/81/82/12/568818212.db2.gz NYYIIMLZJSMMQK-YBEGLDIGSA-N 0 2 443.286 4.234 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252625004 569203003 /nfs/dbraw/zinc/20/30/03/569203003.db2.gz QAXJLMFCGGLIBO-WOJBJXKFSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252625004 569203005 /nfs/dbraw/zinc/20/30/05/569203005.db2.gz QAXJLMFCGGLIBO-WOJBJXKFSA-N 0 2 437.565 4.443 50 30 IIEALN COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)/C(=C\c1ccc(Cl)cc1)C2=O ZINC000008782175 569475775 /nfs/dbraw/zinc/47/57/75/569475775.db2.gz VKCHOSUHLJFCPR-VRXKTSEUSA-N 0 2 425.790 4.357 50 30 IIEALN COC(=O)c1c(/N=C/c2cc(Br)cc(Cl)c2O)sc2c1CCN(C)C2 ZINC000009046267 569498284 /nfs/dbraw/zinc/49/82/84/569498284.db2.gz YGZUMDFVYGJOBW-IFRROFPPSA-N 0 2 443.750 4.395 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009109892 569501933 /nfs/dbraw/zinc/50/19/33/569501933.db2.gz SLDOMHPCPQLDAS-ZDUSSCGKSA-N 0 2 433.898 4.289 50 30 IIEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 ZINC000009849894 569571395 /nfs/dbraw/zinc/57/13/95/569571395.db2.gz DTYAKGUZONTFHF-VFOOBRQFSA-N 0 2 448.342 4.048 50 30 IIEALN O=C(CC1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000015767760 556549622 /nfs/dbraw/zinc/54/96/22/556549622.db2.gz DCHVGLNMLANBGA-UJHWAJGWSA-N 0 2 427.338 4.005 50 30 IIEALN O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000015767760 556549628 /nfs/dbraw/zinc/54/96/28/556549628.db2.gz DCHVGLNMLANBGA-UJHWAJGWSA-N 0 2 427.338 4.005 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102570184 557354742 /nfs/dbraw/zinc/35/47/42/557354742.db2.gz OQMFSADNRWICOI-REQDGWNSSA-N 0 2 433.898 4.133 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102570180 557354835 /nfs/dbraw/zinc/35/48/35/557354835.db2.gz OQMFSADNRWICOI-MNWMYKRDSA-N 0 2 433.898 4.133 50 30 IIEALN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000003463854 568749887 /nfs/dbraw/zinc/74/98/87/568749887.db2.gz NYYIIMLZJSMMQK-MHWRWJLKSA-N 0 2 443.286 4.234 50 30 IIEALN CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000009042113 569293041 /nfs/dbraw/zinc/29/30/41/569293041.db2.gz FTGZJLLDARPEMM-HNNXBMFYSA-N 0 2 434.521 4.135 50 30 IIEALN O=C(CC1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 ZINC000008711612 569470965 /nfs/dbraw/zinc/47/09/65/569470965.db2.gz WOOQKOODHIVYLQ-XFIKSZSMSA-N 0 2 443.956 4.479 50 30 IIEALN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccc(Cl)cc1 ZINC000008711612 569470966 /nfs/dbraw/zinc/47/09/66/569470966.db2.gz WOOQKOODHIVYLQ-XFIKSZSMSA-N 0 2 443.956 4.479 50 30 IIEALN C=CCn1cc(-c2ccc(F)cc2)nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000011866651 569582893 /nfs/dbraw/zinc/58/28/93/569582893.db2.gz WFCYMUFFQNLLKZ-UHFFFAOYSA-N 0 2 436.306 4.439 50 30 IIEALN CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F ZINC000008014721 556148756 /nfs/dbraw/zinc/14/87/56/556148756.db2.gz KISCZFGJYHNLDU-UHFFFAOYSA-N 0 2 439.196 4.353 50 30 IIEALN COc1ccc(N=C2SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 ZINC000252666077 556693463 /nfs/dbraw/zinc/69/34/63/556693463.db2.gz ALJKTYDBOJYIPS-OAQYLSRUSA-N 0 2 446.532 4.251 50 30 IIEALN COc1ccc(N=C2S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccn2)cc1 ZINC000252666077 556693464 /nfs/dbraw/zinc/69/34/64/556693464.db2.gz ALJKTYDBOJYIPS-OAQYLSRUSA-N 0 2 446.532 4.251 50 30 IIEALN Cc1[nH]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000136481376 556804340 /nfs/dbraw/zinc/80/43/40/556804340.db2.gz VKVCGEOXCGYNHS-GHTZIAJQSA-N 0 2 443.532 4.075 50 30 IIEALN Cc1[nH]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000136481287 556804449 /nfs/dbraw/zinc/80/44/49/556804449.db2.gz VKVCGEOXCGYNHS-WIYYLYMNSA-N 0 2 443.532 4.075 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2n[nH]c(SCc3ccc(Cl)c(Cl)c3)n2)c1 ZINC000020435786 557016503 /nfs/dbraw/zinc/01/65/03/557016503.db2.gz KIARNUMXIRQBEP-FBCYGCLPSA-N 0 2 439.284 4.464 50 30 IIEALN CCOc1ccccc1-c1noc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)n1 ZINC000024747950 557161604 /nfs/dbraw/zinc/16/16/04/557161604.db2.gz KSGCNMLHLIOYEY-UHFFFAOYSA-N 0 2 431.477 4.050 50 30 IIEALN CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 ZINC000102589087 557356446 /nfs/dbraw/zinc/35/64/46/557356446.db2.gz NHZKILJKFXXBRG-IDTYTIONSA-N 0 2 445.497 4.317 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009320750 562969267 /nfs/dbraw/zinc/96/92/67/562969267.db2.gz ZRILRESCEUGNLA-HNNXBMFYSA-N 0 2 443.481 4.331 50 30 IIEALN CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)s1 ZINC000009449763 569536232 /nfs/dbraw/zinc/53/62/32/569536232.db2.gz LBEXCFGVJXJLGI-HNNXBMFYSA-N 0 2 445.497 4.474 50 30 IIEALN CN(C)S(=O)(=O)c1cccc(C(=O)C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000009545145 569546073 /nfs/dbraw/zinc/54/60/73/569546073.db2.gz JMWKVIININBUKG-KRWDZBQOSA-N 0 2 445.953 4.204 50 30 IIEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Br)c2)no1 ZINC000013550960 525050946 /nfs/dbraw/zinc/05/09/46/525050946.db2.gz YNPRDTHROFERMD-INIZCTEOSA-N 0 2 429.226 4.121 50 30 IIEALN O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O ZINC000036725821 527326103 /nfs/dbraw/zinc/32/61/03/527326103.db2.gz YNYKFCKDVSEZKO-OEAKJJBVSA-N 0 2 442.439 4.419 50 30 IIEALN Cc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 ZINC000001177323 555670289 /nfs/dbraw/zinc/67/02/89/555670289.db2.gz FTNKEAAZVPYCDX-JAMLUQCHSA-N 0 2 445.548 4.044 50 30 IIEALN Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccccc1 ZINC000001177323 555670292 /nfs/dbraw/zinc/67/02/92/555670292.db2.gz FTNKEAAZVPYCDX-JAMLUQCHSA-N 0 2 445.548 4.044 50 30 IIEALN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741876 556635718 /nfs/dbraw/zinc/63/57/18/556635718.db2.gz DZMOOZZXYCKMSJ-VYENPZKTSA-N 0 2 434.473 4.430 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 ZINC000023295684 557155489 /nfs/dbraw/zinc/15/54/89/557155489.db2.gz GBPFPEOIIDPONW-KRWDZBQOSA-N 0 2 435.534 4.320 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 ZINC000023295684 557155491 /nfs/dbraw/zinc/15/54/91/557155491.db2.gz GBPFPEOIIDPONW-KRWDZBQOSA-N 0 2 435.534 4.320 50 30 IIEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(Cl)cc3)N=C2C)c(C#N)c1C ZINC000101141687 557262135 /nfs/dbraw/zinc/26/21/35/557262135.db2.gz UXHVGMQCRQBXJS-MHWRWJLKSA-N 0 2 428.901 4.477 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)s1 ZINC000100161681 557338913 /nfs/dbraw/zinc/33/89/13/557338913.db2.gz PZVYTAGDTIFAAT-FYWRMAATSA-N 0 2 440.550 4.026 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102649179 557361346 /nfs/dbraw/zinc/36/13/46/557361346.db2.gz XUWBPXUYONHXKB-NHFXJNLRSA-N 0 2 449.850 4.265 50 30 IIEALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C#N)c3)c2oc1C(=O)N1CCCC1 ZINC000065010513 569088328 /nfs/dbraw/zinc/08/83/28/569088328.db2.gz OHKVXHJEJDVSIE-UHFFFAOYSA-N 0 2 437.521 4.267 50 30 IIEALN CC(C)(C)n1ncc(SCC(=NO)c2ccc(Br)cc2)c(Cl)c1=O ZINC000252605312 569194415 /nfs/dbraw/zinc/19/44/15/569194415.db2.gz GHXVXILGRUMGRE-UHFFFAOYSA-N 0 2 430.755 4.385 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000252625003 569203089 /nfs/dbraw/zinc/20/30/89/569203089.db2.gz QAXJLMFCGGLIBO-VQTJNVASSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@H]1SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000252625003 569203090 /nfs/dbraw/zinc/20/30/90/569203090.db2.gz QAXJLMFCGGLIBO-VQTJNVASSA-N 0 2 437.565 4.443 50 30 IIEALN COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114339 569382892 /nfs/dbraw/zinc/38/28/92/569382892.db2.gz NZJZYZUUGZACRK-GOSISDBHSA-N 0 2 441.439 4.438 50 30 biogenic IIEALN COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114339 569382893 /nfs/dbraw/zinc/38/28/93/569382893.db2.gz NZJZYZUUGZACRK-GOSISDBHSA-N 0 2 441.439 4.438 50 30 biogenic IIEALN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009012644 569496569 /nfs/dbraw/zinc/49/65/69/569496569.db2.gz PCJPHMUJJABCHD-HNNXBMFYSA-N 0 2 443.506 4.035 50 30 IIEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 ZINC000009440754 569535275 /nfs/dbraw/zinc/53/52/75/569535275.db2.gz SMPAFOCLLAKRFM-UHFFFAOYSA-N 0 2 438.439 4.447 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000009846322 521499960 /nfs/dbraw/zinc/49/99/60/521499960.db2.gz XDALYMUYUVDKPF-VWOFGYOZSA-N 0 2 439.537 4.070 50 30 IIEALN CCOc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001129906 555643717 /nfs/dbraw/zinc/64/37/17/555643717.db2.gz AASUAHBRBTYSHP-MRXNPFEDSA-N 0 2 448.342 4.096 50 30 IIEALN CCOc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001129906 555643723 /nfs/dbraw/zinc/64/37/23/555643723.db2.gz AASUAHBRBTYSHP-MRXNPFEDSA-N 0 2 448.342 4.096 50 30 IIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccco2)nc1C ZINC000008740675 556206241 /nfs/dbraw/zinc/20/62/41/556206241.db2.gz NZFOJNGAEFTIAK-CQSZACIVSA-N 0 2 444.490 4.066 50 30 IIEALN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000033932328 556742813 /nfs/dbraw/zinc/74/28/13/556742813.db2.gz LCHYSSNEHNYSJN-DHDCSXOGSA-N 0 2 428.828 4.126 50 30 IIEALN COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000101728204 557296293 /nfs/dbraw/zinc/29/62/93/557296293.db2.gz XXWIIXKPMZJFLQ-OVCLIPMQSA-N 0 2 432.841 4.107 50 30 IIEALN COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc21 ZINC000102515982 557350565 /nfs/dbraw/zinc/35/05/65/557350565.db2.gz AJWFHIOVDMJGTA-ZHHPLPSFSA-N 0 2 431.488 4.307 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102615865 557359351 /nfs/dbraw/zinc/35/93/51/557359351.db2.gz QXIKXMKNIFTGNI-MRPLLJTBSA-N 0 2 447.925 4.441 50 30 IIEALN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000100505463 557411666 /nfs/dbraw/zinc/41/16/66/557411666.db2.gz UNKJTUZXWYWENM-FQEVSTJZSA-N 0 2 428.485 4.248 50 30 IIEALN CCOP(=O)(OCC)[C@H](NC(O)=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000003199533 562932759 /nfs/dbraw/zinc/93/27/59/562932759.db2.gz XEMVMCNZIOSSDO-SFHVURJKSA-N 0 2 440.458 4.152 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000009320298 562969300 /nfs/dbraw/zinc/96/93/00/562969300.db2.gz LQLTXICPQFVKRR-HNNXBMFYSA-N 0 2 443.481 4.331 50 30 IIEALN CN(C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1)C1CCCCC1 ZINC000015952211 563020311 /nfs/dbraw/zinc/02/03/11/563020311.db2.gz POSMACBQQYMFTM-UHFFFAOYSA-N 0 2 438.597 4.489 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000006645199 568807224 /nfs/dbraw/zinc/80/72/24/568807224.db2.gz NFDNJDNCPYIOQI-DHDCSXOGSA-N 0 2 447.274 4.233 50 30 IIEALN O=S(=O)(N=C(O)NC1CCCCC1)c1cnccc1Sc1cccc(Cl)c1 ZINC000006238424 568880697 /nfs/dbraw/zinc/88/06/97/568880697.db2.gz FOASGZNDUKVVBL-UHFFFAOYSA-N 0 2 425.963 4.411 50 30 IIEALN CCOC(=O)c1cc(S(=O)(=O)Nc2cc(OC)ccc2NC(C)=O)c(F)cc1Cl ZINC000328595854 569317843 /nfs/dbraw/zinc/31/78/43/569317843.db2.gz GWQLOSABSFWFIB-UHFFFAOYSA-N 0 2 444.868 4.073 50 30 IIEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2Cl)c1=O ZINC000003291866 569444484 /nfs/dbraw/zinc/44/44/84/569444484.db2.gz WPQLKSFQXJUVGK-UHFFFAOYSA-N 0 2 429.657 4.062 50 30 IIEALN Oc1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)c(O)c1Br ZINC000008798175 569476430 /nfs/dbraw/zinc/47/64/30/569476430.db2.gz ZVUZTONBCNIEEU-IDUWFGFVSA-N 0 2 445.136 4.355 50 30 IIEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(F)c(Cl)c2)c1=O ZINC000009440485 569535183 /nfs/dbraw/zinc/53/51/83/569535183.db2.gz LVANLRMDAJZQHI-UHFFFAOYSA-N 0 2 447.647 4.201 50 30 IIEALN CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000010130166 569578004 /nfs/dbraw/zinc/57/80/04/569578004.db2.gz STBSAECSVDKQLU-MHVVDDLZSA-N 0 2 432.977 4.458 50 30 IIEALN CC1(C)[C@H]2CC[C@]1(C)/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000010130166 569578005 /nfs/dbraw/zinc/57/80/05/569578005.db2.gz STBSAECSVDKQLU-MHVVDDLZSA-N 0 2 432.977 4.458 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000104225140 569588201 /nfs/dbraw/zinc/58/82/01/569588201.db2.gz HJCPQLOWHRZRNM-QXMHVHEDSA-N 0 2 448.957 4.363 50 30 IIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccco2)nc1C ZINC000008740676 556206295 /nfs/dbraw/zinc/20/62/95/556206295.db2.gz NZFOJNGAEFTIAK-AWEZNQCLSA-N 0 2 444.490 4.066 50 30 IIEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000009846346 556313054 /nfs/dbraw/zinc/31/30/54/556313054.db2.gz QXDMMJSCAUZOFC-ZPKJPUMHSA-N 0 2 441.553 4.464 50 30 IIEALN COc1ccc(-c2nc(SCC(=O)C34CC5CC(CC(C5)C3)C4)[nH]c(=O)c2C#N)cc1 ZINC000032882974 556509305 /nfs/dbraw/zinc/50/93/05/556509305.db2.gz TYAILEHLGIIVAK-UHFFFAOYSA-N 0 2 435.549 4.195 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000015768168 556549512 /nfs/dbraw/zinc/54/95/12/556549512.db2.gz HGNXXVIRAYOXRC-LEBHPONQSA-N 0 2 428.558 4.124 50 30 IIEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000015768168 556549518 /nfs/dbraw/zinc/54/95/18/556549518.db2.gz HGNXXVIRAYOXRC-LEBHPONQSA-N 0 2 428.558 4.124 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000018181666 556686184 /nfs/dbraw/zinc/68/61/84/556686184.db2.gz QAXJLMFCGGLIBO-PZUVVTABSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000018181666 556686186 /nfs/dbraw/zinc/68/61/86/556686186.db2.gz QAXJLMFCGGLIBO-PZUVVTABSA-N 0 2 437.565 4.443 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000034098575 556767365 /nfs/dbraw/zinc/76/73/65/556767365.db2.gz NYZUTTZQJYIBTC-OEAKJJBVSA-N 0 2 442.439 4.419 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(Nc3ccccc3)[nH]c(Nc3ccccc3)n2)c1 ZINC000034098575 556767369 /nfs/dbraw/zinc/76/73/69/556767369.db2.gz NYZUTTZQJYIBTC-OEAKJJBVSA-N 0 2 442.439 4.419 50 30 IIEALN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100505836 557262733 /nfs/dbraw/zinc/26/27/33/557262733.db2.gz YFEIILPTXBOBJL-OAQYLSRUSA-N 0 2 440.496 4.390 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000101325146 557273739 /nfs/dbraw/zinc/27/37/39/557273739.db2.gz HRWJBZDUOVLGSM-DPEHCCBOSA-N 0 2 443.481 4.175 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3Sc4ccccc4C3=O)cc2)s1 ZINC000100161689 557339024 /nfs/dbraw/zinc/33/90/24/557339024.db2.gz XYWZJOZKGOQOLJ-WJDWOHSUSA-N 0 2 444.563 4.143 50 30 IIEALN Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095584204 563188536 /nfs/dbraw/zinc/18/85/36/563188536.db2.gz MKSKJVIBSRUWSZ-UHFFFAOYSA-N 0 2 437.506 4.008 50 30 IIEALN N#Cc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862073 568848357 /nfs/dbraw/zinc/84/83/57/568848357.db2.gz BWCVCGYIDPXSTL-UHFFFAOYSA-N 0 2 434.502 4.221 50 30 IIEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C3CCCc4ccccc43)NC2=O)c1 ZINC000252634594 569207002 /nfs/dbraw/zinc/20/70/02/569207002.db2.gz WOUOIUZFAQJEKB-HXUWFJFHSA-N 0 2 434.521 4.386 50 30 IIEALN CC(=O)c1cccc(NC(=O)C[C@H]2SC(=NN=C3CCCc4ccccc43)NC2=O)c1 ZINC000252634594 569207003 /nfs/dbraw/zinc/20/70/03/569207003.db2.gz WOUOIUZFAQJEKB-HXUWFJFHSA-N 0 2 434.521 4.386 50 30 IIEALN Cc1ccc(S(=O)(=O)N=C(O)N2Cc3cc([N+](=O)[O-])ccc3Oc3ccccc32)cc1 ZINC000004108404 569459111 /nfs/dbraw/zinc/45/91/11/569459111.db2.gz VLUGFOZWLVTDKK-UHFFFAOYSA-N 0 2 439.449 4.318 50 30 IIEALN Cc1nnc(N[NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)[n-]c1=O ZINC000008717784 569471170 /nfs/dbraw/zinc/47/11/70/569471170.db2.gz BZIMHBYYVSXXPK-FXZATJRASA-N 0 2 449.518 4.275 50 30 IIEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 ZINC000012342713 518320081 /nfs/dbraw/zinc/32/00/81/518320081.db2.gz VHJWQNNJHDJMTE-GDNBJRDFSA-N 0 2 448.784 4.037 50 30 IIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000009846328 520861323 /nfs/dbraw/zinc/86/13/23/520861323.db2.gz VCUOQARQCMYECF-MAVBTGMRSA-N 0 2 427.526 4.074 50 30 IIEALN CC[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O ZINC000001093397 523608994 /nfs/dbraw/zinc/60/89/94/523608994.db2.gz UCSNIWCHMSIGKD-DXQAYGFFSA-N 0 2 439.356 4.180 50 30 IIEALN CCC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O ZINC000001093397 523609010 /nfs/dbraw/zinc/60/90/10/523609010.db2.gz UCSNIWCHMSIGKD-DXQAYGFFSA-N 0 2 439.356 4.180 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975616 556320108 /nfs/dbraw/zinc/32/01/08/556320108.db2.gz UYEGUZSNXARQAY-COPMAWBXSA-N 0 2 427.526 4.074 50 30 IIEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975616 556320112 /nfs/dbraw/zinc/32/01/12/556320112.db2.gz UYEGUZSNXARQAY-COPMAWBXSA-N 0 2 427.526 4.074 50 30 IIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000013880006 556325362 /nfs/dbraw/zinc/32/53/62/556325362.db2.gz ONNPMZFOEPZNHY-COPMAWBXSA-N 0 2 427.526 4.074 50 30 IIEALN O=C(c1nccs1)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001413201 568789928 /nfs/dbraw/zinc/78/99/28/568789928.db2.gz IHRGNCGYRBOWJX-INIZCTEOSA-N 0 2 441.852 4.488 50 30 IIEALN O=C(CC1SC(=NN=Cc2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622451 569201849 /nfs/dbraw/zinc/20/18/49/569201849.db2.gz NVPLZHFFVLOYHX-HNNXBMFYSA-N 0 2 436.415 4.202 50 30 IIEALN O=C(C[C@@H]1SC(=NN=Cc2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622451 569201850 /nfs/dbraw/zinc/20/18/50/569201850.db2.gz NVPLZHFFVLOYHX-HNNXBMFYSA-N 0 2 436.415 4.202 50 30 IIEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O ZINC000009440716 569535272 /nfs/dbraw/zinc/53/52/72/569535272.db2.gz KLYIEMPHAWPYRP-UHFFFAOYSA-N 0 2 443.684 4.121 50 30 IIEALN Cc1cc(/C=N/n2c(=O)c3ccccc3nc2COc2ccccc2C)c(O)c([N+](=O)[O-])c1 ZINC000036274493 526095031 /nfs/dbraw/zinc/09/50/31/526095031.db2.gz WSEBZNPOXZUCTA-DHRITJCHSA-N 0 2 444.447 4.088 50 30 IIEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001196812 555676969 /nfs/dbraw/zinc/67/69/69/555676969.db2.gz FQDOMHUZZNXFEI-SFHVURJKSA-N 0 2 444.281 4.115 50 30 IIEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000002830814 556146049 /nfs/dbraw/zinc/14/60/49/556146049.db2.gz QAIOCBGBNYQIEE-RVDMUPIBSA-N 0 2 438.270 4.248 50 30 IIEALN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846394 556313110 /nfs/dbraw/zinc/31/31/10/556313110.db2.gz CVYFMBVHVNFTCR-NWIBBQCFSA-N 0 2 445.972 4.049 50 30 IIEALN CCNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846394 556313115 /nfs/dbraw/zinc/31/31/15/556313115.db2.gz CVYFMBVHVNFTCR-NWIBBQCFSA-N 0 2 445.972 4.049 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)s1 ZINC000018285476 556689439 /nfs/dbraw/zinc/68/94/39/556689439.db2.gz CQTOEYMGRJEPEZ-SEYXRHQNSA-N 0 2 428.539 4.018 50 30 IIEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719233 557149195 /nfs/dbraw/zinc/14/91/95/557149195.db2.gz LJMGDPDHFDNDJQ-IBGZPJMESA-N 0 2 446.297 4.264 50 30 IIEALN CCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000096737180 557204576 /nfs/dbraw/zinc/20/45/76/557204576.db2.gz ISUAQTOMNJDSOY-DRGFOCDESA-N 0 2 427.526 4.074 50 30 IIEALN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000100396031 557259967 /nfs/dbraw/zinc/25/99/67/557259967.db2.gz SZHCCKNHMCFOTI-VXLYETTFSA-N 0 2 438.328 4.163 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102727120 557369963 /nfs/dbraw/zinc/36/99/63/557369963.db2.gz ZGBFPKRIQKLDFO-MOBKVPTQSA-N 0 2 437.536 4.369 50 30 IIEALN O=C(CC1SC(=NN=Cc2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622452 569201902 /nfs/dbraw/zinc/20/19/02/569201902.db2.gz NVPLZHFFVLOYHX-OAHLLOKOSA-N 0 2 436.415 4.202 50 30 IIEALN O=C(C[C@H]1SC(=NN=Cc2ccccc2O)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622452 569201904 /nfs/dbraw/zinc/20/19/04/569201904.db2.gz NVPLZHFFVLOYHX-OAHLLOKOSA-N 0 2 436.415 4.202 50 30 IIEALN COc1cc(NC(=O)CC2SC(=Nc3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000252626957 569203265 /nfs/dbraw/zinc/20/32/65/569203265.db2.gz RJBSNLXIAGOERZ-SFHVURJKSA-N 0 2 447.944 4.256 50 30 IIEALN COc1cc(NC(=O)C[C@@H]2SC(=Nc3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000252626957 569203267 /nfs/dbraw/zinc/20/32/67/569203267.db2.gz RJBSNLXIAGOERZ-SFHVURJKSA-N 0 2 447.944 4.256 50 30 IIEALN N=C(NN=Cc1cc(Cl)cc(Cl)c1O)NN=Cc1cc(Cl)cc(Cl)c1O ZINC000096027687 569380757 /nfs/dbraw/zinc/38/07/57/569380757.db2.gz VRJDYXYYOSTRAE-OXAZHYLESA-N 0 2 435.098 4.193 50 30 IIEALN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl ZINC000002818468 569423029 /nfs/dbraw/zinc/42/30/29/569423029.db2.gz HZZMLBWNUZWTFV-ZSOIEALJSA-N 0 2 431.231 4.218 50 30 IIEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000008740918 569472984 /nfs/dbraw/zinc/47/29/84/569472984.db2.gz NVDRMADHTMPJMZ-INIZCTEOSA-N 0 2 429.226 4.121 50 30 IIEALN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000009012643 569496553 /nfs/dbraw/zinc/49/65/53/569496553.db2.gz PCJPHMUJJABCHD-OAHLLOKOSA-N 0 2 443.506 4.035 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000009846302 569570994 /nfs/dbraw/zinc/57/09/94/569570994.db2.gz QYPVAGFIYCIZLP-PJXFJRINSA-N 0 2 445.928 4.107 50 30 IIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000009846302 569570995 /nfs/dbraw/zinc/57/09/95/569570995.db2.gz QYPVAGFIYCIZLP-PJXFJRINSA-N 0 2 445.928 4.107 50 30 IIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 ZINC000012378841 518462144 /nfs/dbraw/zinc/46/21/44/518462144.db2.gz DZIYYRAVMRZDTD-NXUGVVLJSA-N 0 2 434.443 4.046 50 30 IIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 ZINC000012378841 518462147 /nfs/dbraw/zinc/46/21/47/518462147.db2.gz DZIYYRAVMRZDTD-NXUGVVLJSA-N 0 2 434.443 4.046 50 30 IIEALN O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000038166206 527455101 /nfs/dbraw/zinc/45/51/01/527455101.db2.gz UVEQNCCOIUYCOC-GZIVZEMBSA-N 0 2 426.841 4.274 50 30 IIEALN N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 ZINC000008741891 556207397 /nfs/dbraw/zinc/20/73/97/556207397.db2.gz IEUOSZRDGJNOIP-MRVPVSSYSA-N 0 2 449.373 4.064 50 30 IIEALN N=C1NC(=O)C(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)S1 ZINC000008741891 556207400 /nfs/dbraw/zinc/20/74/00/556207400.db2.gz IEUOSZRDGJNOIP-MRVPVSSYSA-N 0 2 449.373 4.064 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009007908 556240181 /nfs/dbraw/zinc/24/01/81/556240181.db2.gz FSCMHIQVBSYGAD-FQEVSTJZSA-N 0 2 449.850 4.422 50 30 IIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)nc1C ZINC000009043545 556242334 /nfs/dbraw/zinc/24/23/34/556242334.db2.gz BNENQJYPRBEIHE-CQSZACIVSA-N 0 2 444.490 4.066 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccco2)s1 ZINC000009302097 556275957 /nfs/dbraw/zinc/27/59/57/556275957.db2.gz RBSHUMNFCZQWRY-KRWDZBQOSA-N 0 2 425.466 4.010 50 30 IIEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489259 556336233 /nfs/dbraw/zinc/33/62/33/556336233.db2.gz NPVIEMWTPJQYOQ-YXUUZYBBSA-N 0 2 425.470 4.084 50 30 IIEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489259 556336237 /nfs/dbraw/zinc/33/62/37/556336237.db2.gz NPVIEMWTPJQYOQ-YXUUZYBBSA-N 0 2 425.470 4.084 50 30 IIEALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)[nH]c2=O)cc1 ZINC000032724065 556548054 /nfs/dbraw/zinc/54/80/54/556548054.db2.gz KCXPIHDUCFFJLE-UHFFFAOYSA-N 0 2 433.537 4.068 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000015857512 556557941 /nfs/dbraw/zinc/55/79/41/556557941.db2.gz CGANMPABQWFIAX-CPHRPENTSA-N 0 2 435.336 4.252 50 30 IIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000015857512 556557945 /nfs/dbraw/zinc/55/79/45/556557945.db2.gz CGANMPABQWFIAX-CPHRPENTSA-N 0 2 435.336 4.252 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101239079 557264731 /nfs/dbraw/zinc/26/47/31/557264731.db2.gz SWDCBVUIBKOSGY-GOSISDBHSA-N 0 2 439.924 4.440 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101239079 557264734 /nfs/dbraw/zinc/26/47/34/557264734.db2.gz SWDCBVUIBKOSGY-GOSISDBHSA-N 0 2 439.924 4.440 50 30 IIEALN COC(=O)CC1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O ZINC000101379693 557281682 /nfs/dbraw/zinc/28/16/82/557281682.db2.gz NQFYLORMCOORIQ-IPQBESIJSA-N 0 2 425.485 4.044 50 30 IIEALN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000102571186 557354764 /nfs/dbraw/zinc/35/47/64/557354764.db2.gz PULUQAXXLQQPKX-IDTYTIONSA-N 0 2 445.497 4.399 50 30 IIEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000252617331 569197683 /nfs/dbraw/zinc/19/76/83/569197683.db2.gz KQMUJIPCSZVBBX-SFHVURJKSA-N 0 2 426.473 4.209 50 30 IIEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000252617331 569197684 /nfs/dbraw/zinc/19/76/84/569197684.db2.gz KQMUJIPCSZVBBX-SFHVURJKSA-N 0 2 426.473 4.209 50 30 IIEALN COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114338 569382823 /nfs/dbraw/zinc/38/28/23/569382823.db2.gz NZJZYZUUGZACRK-SFHVURJKSA-N 0 2 441.439 4.438 50 30 biogenic IIEALN COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114338 569382824 /nfs/dbraw/zinc/38/28/24/569382824.db2.gz NZJZYZUUGZACRK-SFHVURJKSA-N 0 2 441.439 4.438 50 30 biogenic IIEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1 ZINC000096336102 569396784 /nfs/dbraw/zinc/39/67/84/569396784.db2.gz OCAXLZUOGBYOGG-CQSZACIVSA-N 0 2 431.267 4.282 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009109891 569501974 /nfs/dbraw/zinc/50/19/74/569501974.db2.gz SLDOMHPCPQLDAS-CYBMUJFWSA-N 0 2 433.898 4.289 50 30 IIEALN CC(C)(C)c1ccc(-c2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000021658761 519009227 /nfs/dbraw/zinc/00/92/27/519009227.db2.gz YLIHCFMRXXYYCC-UHFFFAOYSA-N 0 2 432.549 4.015 50 30 IIEALN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2F)cc1 ZINC000058306426 521482807 /nfs/dbraw/zinc/48/28/07/521482807.db2.gz SUOFIXIKGHXPIB-LJQANCHMSA-N 0 2 427.403 4.021 50 30 IIEALN O=C1Nc2ccc(Br)cc2C1=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000012367495 527088971 /nfs/dbraw/zinc/08/89/71/527088971.db2.gz YJGQRXNXARSRIB-UHFFFAOYSA-N 0 2 444.270 4.249 50 30 IIEALN O=C(CC1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000021224284 527143729 /nfs/dbraw/zinc/14/37/29/527143729.db2.gz HEHMXOFBTQRPMA-ZDUSSCGKSA-N 0 2 432.716 4.356 50 30 IIEALN O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000021224284 527143737 /nfs/dbraw/zinc/14/37/37/527143737.db2.gz HEHMXOFBTQRPMA-ZDUSSCGKSA-N 0 2 432.716 4.356 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 ZINC000100005440 557236903 /nfs/dbraw/zinc/23/69/03/557236903.db2.gz NSVMPTHGMQGRQX-QQTULTPQSA-N 0 2 435.509 4.408 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100532586 557263570 /nfs/dbraw/zinc/26/35/70/557263570.db2.gz IUCOHGDOMBLBST-LVWGJNHUSA-N 0 2 429.436 4.213 50 30 IIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102545596 557348671 /nfs/dbraw/zinc/34/86/71/557348671.db2.gz RFEBGTUTGHVLDJ-LFVOPCPISA-N 0 2 438.823 4.463 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)s1 ZINC000009453607 569536607 /nfs/dbraw/zinc/53/66/07/569536607.db2.gz GPFUCSWCHYKTKU-CYBMUJFWSA-N 0 2 433.511 4.244 50 30 IIEALN CN(C)S(=O)(=O)c1cccc(C(=O)C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000009545143 569546078 /nfs/dbraw/zinc/54/60/78/569546078.db2.gz JMWKVIININBUKG-QGZVFWFLSA-N 0 2 445.953 4.204 50 30 IIEALN C=CCn1c(C)cc(C(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)c1C ZINC000012928894 519171524 /nfs/dbraw/zinc/17/15/24/519171524.db2.gz UNXXPCJMPKSUHM-UHFFFAOYSA-N 0 2 434.521 4.309 50 30 IIEALN Cc1[nH]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000136481334 556804414 /nfs/dbraw/zinc/80/44/14/556804414.db2.gz VKVCGEOXCGYNHS-RXVVDRJESA-N 0 2 443.532 4.075 50 30 IIEALN Cc1[nH]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000136481256 556804454 /nfs/dbraw/zinc/80/44/54/556804454.db2.gz VKVCGEOXCGYNHS-NQIIRXRSSA-N 0 2 443.532 4.075 50 30 IIEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719234 557149281 /nfs/dbraw/zinc/14/92/81/557149281.db2.gz LJMGDPDHFDNDJQ-LJQANCHMSA-N 0 2 446.297 4.264 50 30 IIEALN CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)s1 ZINC000102589080 557356456 /nfs/dbraw/zinc/35/64/56/557356456.db2.gz NHZKILJKFXXBRG-DPEHCCBOSA-N 0 2 445.497 4.317 50 30 IIEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 ZINC000015911049 563018370 /nfs/dbraw/zinc/01/83/70/563018370.db2.gz AEXPXZKEAQHZFW-UHFFFAOYSA-N 0 2 438.439 4.447 50 30 IIEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1O ZINC000001140424 568833238 /nfs/dbraw/zinc/83/32/38/568833238.db2.gz QNQCORWWTYWJOU-YVLHZVERSA-N 0 2 440.883 4.148 50 30 IIEALN Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1c(Cl)nc2sccn21 ZINC000058299071 569452479 /nfs/dbraw/zinc/45/24/79/569452479.db2.gz APIIXBPQLQMHKG-UHFFFAOYSA-N 0 2 445.913 4.217 50 30 IIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000009846321 569571011 /nfs/dbraw/zinc/57/10/11/569571011.db2.gz XDALYMUYUVDKPF-APPAOHSRSA-N 0 2 439.537 4.070 50 30 IIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 ZINC000012343014 518460866 /nfs/dbraw/zinc/46/08/66/518460866.db2.gz DZIYYRAVMRZDTD-QAYGKXGKSA-N 0 2 434.443 4.046 50 30 IIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccccc1 ZINC000012343014 518460875 /nfs/dbraw/zinc/46/08/75/518460875.db2.gz DZIYYRAVMRZDTD-QAYGKXGKSA-N 0 2 434.443 4.046 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2C2CC2)n1 ZINC000013114747 526400233 /nfs/dbraw/zinc/40/02/33/526400233.db2.gz RHFZUMZNWYPXNH-HNNXBMFYSA-N 0 2 434.550 4.495 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2C2CC2)n1 ZINC000013114747 526400247 /nfs/dbraw/zinc/40/02/47/526400247.db2.gz RHFZUMZNWYPXNH-HNNXBMFYSA-N 0 2 434.550 4.495 50 30 IIEALN O=[N+]([O-])c1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000036559369 527384403 /nfs/dbraw/zinc/38/44/03/527384403.db2.gz XCGQDYKFJUZZSE-OEAKJJBVSA-N 0 2 442.439 4.419 50 30 IIEALN CCOc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001129911 555643693 /nfs/dbraw/zinc/64/36/93/555643693.db2.gz AASUAHBRBTYSHP-INIZCTEOSA-N 0 2 448.342 4.096 50 30 IIEALN CCOc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000001129911 555643695 /nfs/dbraw/zinc/64/36/95/555643695.db2.gz AASUAHBRBTYSHP-INIZCTEOSA-N 0 2 448.342 4.096 50 30 IIEALN CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857433 556557917 /nfs/dbraw/zinc/55/79/17/556557917.db2.gz RPQLMGQEMOJPLI-UDIPQKBFSA-N 0 2 438.553 4.124 50 30 IIEALN CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857433 556557921 /nfs/dbraw/zinc/55/79/21/556557921.db2.gz RPQLMGQEMOJPLI-UDIPQKBFSA-N 0 2 438.553 4.124 50 30 IIEALN CSc1[nH]c(=O)c(C(=O)N2CCCN(Cc3ccccc3)c3ccccc32)cc1C#N ZINC000097046581 556979576 /nfs/dbraw/zinc/97/95/76/556979576.db2.gz KWJDQJPVCAMPGL-UHFFFAOYSA-N 0 2 430.533 4.438 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002948254 557135555 /nfs/dbraw/zinc/13/55/55/557135555.db2.gz SEAWSXIUTWQBPD-OQLLNIDSSA-N 0 2 447.274 4.233 50 30 IIEALN N#Cc1c2c(sc1N1C(=O)[C@H]3ON=C(c4ccc(Cl)cc4Cl)C3=C1O)CCCC2 ZINC000101278912 557266739 /nfs/dbraw/zinc/26/67/39/557266739.db2.gz XTLVFSYTVGOAPD-WBVHZDCISA-N 0 2 446.315 4.098 50 30 IIEALN N#Cc1c2c(sc1N1C(=O)[C@@H]3C(c4ccc(Cl)cc4Cl)=NO[C@@H]3C1=O)CCCC2 ZINC000101278912 557266743 /nfs/dbraw/zinc/26/67/43/557266743.db2.gz XTLVFSYTVGOAPD-WBVHZDCISA-N 0 2 446.315 4.098 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3Sc4ccccc4C3=O)cc2)s1 ZINC000100161685 557338972 /nfs/dbraw/zinc/33/89/72/557338972.db2.gz XYWZJOZKGOQOLJ-LFIBNONCSA-N 0 2 444.563 4.143 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000002947925 557647075 /nfs/dbraw/zinc/64/70/75/557647075.db2.gz LGHNQXNFZYRXNX-LICLKQGHSA-N 0 2 440.883 4.197 50 30 IIEALN C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccc2ccccc2c1 ZINC000031619655 569456946 /nfs/dbraw/zinc/45/69/46/569456946.db2.gz IVBMLTVLRBWDOF-INIZCTEOSA-N 0 2 440.528 4.431 50 30 IIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000015857514 556557846 /nfs/dbraw/zinc/55/78/46/556557846.db2.gz CGANMPABQWFIAX-YJCKXXIQSA-N 0 2 435.336 4.252 50 30 IIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000015857514 556557854 /nfs/dbraw/zinc/55/78/54/556557854.db2.gz CGANMPABQWFIAX-YJCKXXIQSA-N 0 2 435.336 4.252 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c1=O ZINC000101495223 557289164 /nfs/dbraw/zinc/28/91/64/557289164.db2.gz HJTDZRJHFJOUFP-HXUWFJFHSA-N 0 2 449.532 4.185 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101495223 557289169 /nfs/dbraw/zinc/28/91/69/557289169.db2.gz HJTDZRJHFJOUFP-HXUWFJFHSA-N 0 2 449.532 4.185 50 30 IIEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102801247 557390874 /nfs/dbraw/zinc/39/08/74/557390874.db2.gz DYLNADAKNRJIIG-IBOXJLQUSA-N 0 2 441.852 4.331 50 30 IIEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000252617330 569197717 /nfs/dbraw/zinc/19/77/17/569197717.db2.gz KQMUJIPCSZVBBX-GOSISDBHSA-N 0 2 426.473 4.209 50 30 IIEALN CC(=O)c1cccc(NC(=O)C[C@H]2SC(=NN=C(C)c3ccc(F)cc3)NC2=O)c1 ZINC000252617330 569197719 /nfs/dbraw/zinc/19/77/19/569197719.db2.gz KQMUJIPCSZVBBX-GOSISDBHSA-N 0 2 426.473 4.209 50 30 IIEALN Cc1nnc(N[NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)[n-]c1=O ZINC000011990413 569303422 /nfs/dbraw/zinc/30/34/22/569303422.db2.gz BZIMHBYYVSXXPK-VNSNFZHPSA-N 0 2 449.518 4.275 50 30 IIEALN Cc1onc(OC(F)F)c1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000328596157 569317841 /nfs/dbraw/zinc/31/78/41/569317841.db2.gz VITWHSWFROWXHJ-UHFFFAOYSA-N 0 2 440.268 4.423 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013940454 569321882 /nfs/dbraw/zinc/32/18/82/569321882.db2.gz IUCOHGDOMBLBST-YYDJUVGSSA-N 0 2 429.436 4.213 50 30 IIEALN CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846471 569479084 /nfs/dbraw/zinc/47/90/84/569479084.db2.gz IHQCEIPHLWJJAR-IBGZPJMESA-N 0 2 446.297 4.351 50 30 IIEALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1 ZINC000009892566 132330968 /nfs/dbraw/zinc/33/09/68/132330968.db2.gz UIYQYTIGEZGZER-OEAKJJBVSA-N 0 2 437.455 4.112 50 30 IIEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000009846345 520391076 /nfs/dbraw/zinc/39/10/76/520391076.db2.gz QXDMMJSCAUZOFC-KHUIZHDGSA-N 0 2 441.553 4.464 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)cc3)cc2)s1 ZINC000006163489 556079330 /nfs/dbraw/zinc/07/93/30/556079330.db2.gz HJCPQLOWHRZRNM-VAWYXSNFSA-N 0 2 448.957 4.363 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 ZINC000009363626 556285755 /nfs/dbraw/zinc/28/57/55/556285755.db2.gz OPGNNIJFOGEAQZ-MRXNPFEDSA-N 0 2 429.860 4.422 50 30 IIEALN CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857431 556557983 /nfs/dbraw/zinc/55/79/83/556557983.db2.gz RPQLMGQEMOJPLI-FBTHGLLTSA-N 0 2 438.553 4.124 50 30 IIEALN CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 ZINC000015857431 556557986 /nfs/dbraw/zinc/55/79/86/556557986.db2.gz RPQLMGQEMOJPLI-FBTHGLLTSA-N 0 2 438.553 4.124 50 30 IIEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccco1 ZINC000017014588 556653035 /nfs/dbraw/zinc/65/30/35/556653035.db2.gz VYGPYHFYGZRXRF-OMCISZLKSA-N 0 2 444.108 4.313 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)n1 ZINC000023327047 557084119 /nfs/dbraw/zinc/08/41/19/557084119.db2.gz FBONCKHWLNLAOQ-CABZTGNLSA-N 0 2 429.596 4.132 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)n1 ZINC000023327047 557084121 /nfs/dbraw/zinc/08/41/21/557084121.db2.gz FBONCKHWLNLAOQ-CABZTGNLSA-N 0 2 429.596 4.132 50 30 IIEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3cccc(Cl)c3)N=C2C)c(C#N)c1C ZINC000101141410 557261981 /nfs/dbraw/zinc/26/19/81/557261981.db2.gz WCTVDJYSNVPEOB-YBEGLDIGSA-N 0 2 428.901 4.477 50 30 IIEALN C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000101325148 557273693 /nfs/dbraw/zinc/27/36/93/557273693.db2.gz HRWJBZDUOVLGSM-IDTYTIONSA-N 0 2 443.481 4.175 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102603812 557358237 /nfs/dbraw/zinc/35/82/37/557358237.db2.gz SVDFGJZFEHESIN-REQDGWNSSA-N 0 2 433.898 4.133 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102615873 557359141 /nfs/dbraw/zinc/35/91/41/557359141.db2.gz QXIKXMKNIFTGNI-SXWSKBOKSA-N 0 2 447.925 4.441 50 30 IIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000104184027 557452448 /nfs/dbraw/zinc/45/24/48/557452448.db2.gz FMAASEXIPATAOT-MOBKVPTQSA-N 0 2 441.499 4.237 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000002968930 557645359 /nfs/dbraw/zinc/64/53/59/557645359.db2.gz JWYSYKLGTVULKZ-MHWRWJLKSA-N 0 2 440.883 4.197 50 30 IIEALN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000014011100 568824471 /nfs/dbraw/zinc/82/44/71/568824471.db2.gz SEAWSXIUTWQBPD-DHDCSXOGSA-N 0 2 447.274 4.233 50 30 IIEALN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000009191428 569294098 /nfs/dbraw/zinc/29/40/98/569294098.db2.gz ZUVZRGOAYCVGIH-SZVBFZGTSA-N 0 2 425.554 4.405 50 30 IIEALN CCC1=NN(Cc2ccccc2C)C(=O)[C@@H]1CCNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C ZINC000328600775 569318112 /nfs/dbraw/zinc/31/81/12/569318112.db2.gz ZRXQCKBJCDXYNJ-GEQKSPFYSA-N 0 2 435.524 4.295 50 30 IIEALN CCOc1ccc(NN=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 ZINC000013940376 569321735 /nfs/dbraw/zinc/32/17/35/569321735.db2.gz LKKDEESSLCBVNT-YYDJUVGSSA-N 0 2 429.436 4.213 50 30 IIEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(-c3nn4c(nnc4C(F)(F)F)s3)cc2)c1 ZINC000095471416 527369856 /nfs/dbraw/zinc/36/98/56/527369856.db2.gz AIBBAHYVMYSVKG-ODCIPOBUSA-N 0 2 434.359 4.236 50 30 IIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)s1 ZINC000006391787 556086578 /nfs/dbraw/zinc/08/65/78/556086578.db2.gz PZVYTAGDTIFAAT-SQFISAMPSA-N 0 2 440.550 4.026 50 30 IIEALN O=C(CC1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008687361 556200196 /nfs/dbraw/zinc/20/01/96/556200196.db2.gz DCHVGLNMLANBGA-KMDAILJESA-N 0 2 427.338 4.005 50 30 IIEALN O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008687361 556200197 /nfs/dbraw/zinc/20/01/97/556200197.db2.gz DCHVGLNMLANBGA-KMDAILJESA-N 0 2 427.338 4.005 50 30 IIEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000008818070 556218468 /nfs/dbraw/zinc/21/84/68/556218468.db2.gz YUXLPPCXYSONBT-MRXNPFEDSA-N 0 2 441.852 4.488 50 30 IIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)nc1C ZINC000009043549 556242361 /nfs/dbraw/zinc/24/23/61/556242361.db2.gz BNENQJYPRBEIHE-AWEZNQCLSA-N 0 2 444.490 4.066 50 30 IIEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C2=O)cc1 ZINC000009265190 556270772 /nfs/dbraw/zinc/27/07/72/556270772.db2.gz ZOIFYYFIAVBVBQ-XAOCGEIJSA-N 0 2 428.448 4.040 50 30 IIEALN CCNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846393 556313098 /nfs/dbraw/zinc/31/30/98/556313098.db2.gz CVYFMBVHVNFTCR-IPQBESIJSA-N 0 2 445.972 4.049 50 30 IIEALN CCNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000009846393 556313102 /nfs/dbraw/zinc/31/31/02/556313102.db2.gz CVYFMBVHVNFTCR-IPQBESIJSA-N 0 2 445.972 4.049 50 30 IIEALN Cc1cccc(C)c1NC(=O)CC1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000100145442 557242787 /nfs/dbraw/zinc/24/27/87/557242787.db2.gz QAXJLMFCGGLIBO-QKLOHGEXSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000100145442 557242788 /nfs/dbraw/zinc/24/27/88/557242788.db2.gz QAXJLMFCGGLIBO-QKLOHGEXSA-N 0 2 437.565 4.443 50 30 IIEALN Cc1cc(C)c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(C)c1 ZINC000016035360 568867861 /nfs/dbraw/zinc/86/78/61/568867861.db2.gz MVFHOOVQQNSWDK-UHFFFAOYSA-N 0 2 437.293 4.334 50 30 IIEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(Cl)cc2)c1=O ZINC000003283223 569443949 /nfs/dbraw/zinc/44/39/49/569443949.db2.gz OPGVMCACHARJAH-UHFFFAOYSA-N 0 2 429.657 4.062 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 ZINC000009109990 569502128 /nfs/dbraw/zinc/50/21/28/569502128.db2.gz ACECJRWMLAFBEY-CYBMUJFWSA-N 0 2 433.511 4.244 50 30 IIEALN O=C(C[C@@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000009850739 569571363 /nfs/dbraw/zinc/57/13/63/569571363.db2.gz PWSRUNPHMRUUKH-HNNXBMFYSA-N 0 2 441.862 4.284 50 30 IIEALN O=C(CC1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000021224286 527184233 /nfs/dbraw/zinc/18/42/33/527184233.db2.gz HEHMXOFBTQRPMA-CYBMUJFWSA-N 0 2 432.716 4.356 50 30 IIEALN O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000021224286 527184240 /nfs/dbraw/zinc/18/42/40/527184240.db2.gz HEHMXOFBTQRPMA-CYBMUJFWSA-N 0 2 432.716 4.356 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)n1 ZINC000023327043 557084156 /nfs/dbraw/zinc/08/41/56/557084156.db2.gz FBONCKHWLNLAOQ-SKDRFNHKSA-N 0 2 429.596 4.132 50 30 IIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)n1 ZINC000023327043 557084158 /nfs/dbraw/zinc/08/41/58/557084158.db2.gz FBONCKHWLNLAOQ-SKDRFNHKSA-N 0 2 429.596 4.132 50 30 IIEALN CC[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O ZINC000001093399 557124735 /nfs/dbraw/zinc/12/47/35/557124735.db2.gz UCSNIWCHMSIGKD-KIJUOZEOSA-N 0 2 439.356 4.180 50 30 IIEALN CCC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccc(Br)cc2)C1=O ZINC000001093399 557124739 /nfs/dbraw/zinc/12/47/39/557124739.db2.gz UCSNIWCHMSIGKD-KIJUOZEOSA-N 0 2 439.356 4.180 50 30 IIEALN Oc1cc(F)c(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F ZINC000033355236 557130452 /nfs/dbraw/zinc/13/04/52/557130452.db2.gz SRCIPCBMDVGBKL-UHFFFAOYSA-N 0 2 444.143 4.156 50 30 IIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 ZINC000023295687 557155477 /nfs/dbraw/zinc/15/54/77/557155477.db2.gz GBPFPEOIIDPONW-QGZVFWFLSA-N 0 2 435.534 4.320 50 30 IIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)n1 ZINC000023295687 557155484 /nfs/dbraw/zinc/15/54/84/557155484.db2.gz GBPFPEOIIDPONW-QGZVFWFLSA-N 0 2 435.534 4.320 50 30 IIEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000101231635 557264061 /nfs/dbraw/zinc/26/40/61/557264061.db2.gz NJMLQGAAKDAVGP-WOOAAIBNSA-N 0 2 441.325 4.123 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101239076 557264656 /nfs/dbraw/zinc/26/46/56/557264656.db2.gz SWDCBVUIBKOSGY-SFHVURJKSA-N 0 2 439.924 4.440 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101239076 557264658 /nfs/dbraw/zinc/26/46/58/557264658.db2.gz SWDCBVUIBKOSGY-SFHVURJKSA-N 0 2 439.924 4.440 50 30 IIEALN C=CCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101766428 557295934 /nfs/dbraw/zinc/29/59/34/557295934.db2.gz VFTPTLHUJUAYAX-HXUWFJFHSA-N 0 2 449.532 4.185 50 30 IIEALN C=CCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101766428 557295938 /nfs/dbraw/zinc/29/59/38/557295938.db2.gz VFTPTLHUJUAYAX-HXUWFJFHSA-N 0 2 449.532 4.185 50 30 IIEALN COc1cc(NC(=O)CC2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000103834794 557318498 /nfs/dbraw/zinc/31/84/98/557318498.db2.gz RJBSNLXIAGOERZ-GOTYSUTNSA-N 0 2 447.944 4.256 50 30 IIEALN COc1cc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)cc1Cl ZINC000103834794 557318501 /nfs/dbraw/zinc/31/85/01/557318501.db2.gz RJBSNLXIAGOERZ-GOTYSUTNSA-N 0 2 447.944 4.256 50 30 IIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 ZINC000102802136 557390951 /nfs/dbraw/zinc/39/09/51/557390951.db2.gz AJIAIXRCSUFMMK-UYTDBDHRSA-N 0 2 429.860 4.265 50 30 IIEALN CCCCCCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OCC)cc2)s1 ZINC000135690187 557412984 /nfs/dbraw/zinc/41/29/84/557412984.db2.gz ZTWLJRPBSGHTOR-UHFFFAOYSA-N 0 2 426.564 4.420 50 30 IIEALN O=C(c1cccs1)N1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)CC1 ZINC000001311004 568779483 /nfs/dbraw/zinc/77/94/83/568779483.db2.gz LYQIKUMYQQKTKD-HZHRSRAPSA-N 0 2 436.493 4.075 50 30 IIEALN C=CCCOc1ccc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)cc1OC ZINC000034767437 568867274 /nfs/dbraw/zinc/86/72/74/568867274.db2.gz QMLKBAMLCDRRLB-KRWDZBQOSA-N 0 2 448.523 4.018 50 30 IIEALN CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000009042112 569292967 /nfs/dbraw/zinc/29/29/67/569292967.db2.gz FTGZJLLDARPEMM-OAHLLOKOSA-N 0 2 434.521 4.135 50 30 IIEALN COc1ccc(-c2cc(CSc3nc(-c4ccc(OC)cc4)c(C#N)c(=O)[nH]3)on2)cc1 ZINC000031610211 569456827 /nfs/dbraw/zinc/45/68/27/569456827.db2.gz SNGSKJALWONYQP-UHFFFAOYSA-N 0 2 446.488 4.273 50 30 IIEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009108669 569501903 /nfs/dbraw/zinc/50/19/03/569501903.db2.gz ACECJRWMLAFBEY-ZDUSSCGKSA-N 0 2 433.511 4.244 50 30 IIEALN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCc1nc(=O)c2sccc2[nH]1 ZINC000009376718 569527408 /nfs/dbraw/zinc/52/74/08/569527408.db2.gz SZKDERUSUWFWDS-UHFFFAOYSA-N 0 2 428.564 4.112 50 30 IIEALN O=C(C[C@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000009850738 569571370 /nfs/dbraw/zinc/57/13/70/569571370.db2.gz PWSRUNPHMRUUKH-OAHLLOKOSA-N 0 2 441.862 4.284 50 30 IIEALN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059865 518944149 /nfs/dbraw/zinc/94/41/49/518944149.db2.gz ZVQBOFHKEBVUEB-UHFFFAOYSA-N 0 2 449.941 4.305 50 30 IIEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489261 556336294 /nfs/dbraw/zinc/33/62/94/556336294.db2.gz NPVIEMWTPJQYOQ-WQGFDPGOSA-N 0 2 425.470 4.084 50 30 IIEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489261 556336297 /nfs/dbraw/zinc/33/62/97/556336297.db2.gz NPVIEMWTPJQYOQ-WQGFDPGOSA-N 0 2 425.470 4.084 50 30 IIEALN C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408822408 556865609 /nfs/dbraw/zinc/86/56/09/556865609.db2.gz BJGKSAWTLDFBCK-UVTDQMKNSA-N 0 2 448.784 4.037 50 30 IIEALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)s1 ZINC000033306542 557085359 /nfs/dbraw/zinc/08/53/59/557085359.db2.gz BOXVOFPMOKDEFP-CSKARUKUSA-N 0 2 442.522 4.236 50 30 IIEALN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100505833 557262613 /nfs/dbraw/zinc/26/26/13/557262613.db2.gz YFEIILPTXBOBJL-NRFANRHFSA-N 0 2 440.496 4.390 50 30 IIEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1 ZINC000000934478 568638707 /nfs/dbraw/zinc/63/87/07/568638707.db2.gz CXOIVPUIRGLDEC-CYBMUJFWSA-N 0 2 448.323 4.145 50 30 IIEALN O=C(CC1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F ZINC000015231898 568928151 /nfs/dbraw/zinc/92/81/51/568928151.db2.gz ZJOKQCHHQVHDGQ-CQSZACIVSA-N 0 2 429.370 4.232 50 30 IIEALN O=C(C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(F)cc1F ZINC000015231898 568928153 /nfs/dbraw/zinc/92/81/53/568928153.db2.gz ZJOKQCHHQVHDGQ-CQSZACIVSA-N 0 2 429.370 4.232 50 30 IIEALN COc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1 ZINC000002758234 569420560 /nfs/dbraw/zinc/42/05/60/569420560.db2.gz LBNSNGNUHHHYSB-UHFFFAOYSA-N 0 2 449.517 4.070 50 30 IIEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)c2)c1 ZINC000009440751 569535225 /nfs/dbraw/zinc/53/52/25/569535225.db2.gz BUZRZLMQVHVYOM-UHFFFAOYSA-N 0 2 448.784 4.327 50 30 IIEALN