smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)C(=CNc3ccc(-c4ccccc4)cc3)C(=O)NC2=S)cc1 ZINC000408757998 558822542 /nfs/dbraw/zinc/82/25/42/558822542.db2.gz FKJHVYDGPNUKJL-QEMKNDADSA-N 0 1 413.502 4.428 40 30 HIEBMN CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408907865 560652655 /nfs/dbraw/zinc/65/26/55/560652655.db2.gz PPAMHTIZABQHMS-OUYOUGTCSA-N 0 1 413.455 4.241 40 30 HIEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2cccc3ccccc32)C1=O ZINC000113833638 560805120 /nfs/dbraw/zinc/80/51/20/560805120.db2.gz OIPMJTBTMYCEKE-QNGOZBTKSA-N 0 1 412.445 4.067 40 30 HIEBMN CCCCCCOc1ccc(C=Nn2c(=S)[nH]nc2C(F)(F)F)cc1OC ZINC000012198989 569291551 /nfs/dbraw/zinc/29/15/51/569291551.db2.gz BUMBPZXAUSHHMQ-SRZZPIQSSA-N 0 1 402.442 4.436 40 30 HIEBMN C=CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000408618627 557535239 /nfs/dbraw/zinc/53/52/39/557535239.db2.gz KREXKYMFCZYHPS-UHFFFAOYSA-N 0 1 408.479 4.305 40 30 HIEBMN COC(=O)c1ccccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3n2C)c1C ZINC000408656268 557639425 /nfs/dbraw/zinc/63/94/25/557639425.db2.gz LVRMTXRMBISUBM-ZVHZXABRSA-N 0 1 401.470 4.213 40 30 HIEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000409244934 560701255 /nfs/dbraw/zinc/70/12/55/560701255.db2.gz KRSOYFCVNWFVDM-FOWTUZBSSA-N 0 1 421.909 4.312 40 30 HIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000020060655 560880407 /nfs/dbraw/zinc/88/04/07/560880407.db2.gz KNGPQDLOTKUIAX-BUVRLJJBSA-N 0 1 403.463 4.492 40 30 HIEBMN COc1ccccc1N1CCN(C[C@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000247882432 569315720 /nfs/dbraw/zinc/31/57/20/569315720.db2.gz RLRPQSHQFUGEOP-UFYCRDLUSA-N 0 1 406.636 4.347 40 30 HIEBMN CN(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000137680886 569363084 /nfs/dbraw/zinc/36/30/84/569363084.db2.gz IOFRGOKKKSHRSN-GKXUXJLGSA-N 0 1 408.346 4.389 40 30 HIEBMN CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1OC ZINC000032115303 519913931 /nfs/dbraw/zinc/91/39/31/519913931.db2.gz XURQAANGNBMWOG-CIAFOILYSA-N 0 1 401.419 4.197 40 30 HIEBMN Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000006926331 557730366 /nfs/dbraw/zinc/73/03/66/557730366.db2.gz KKBZGQCAEJMBCQ-SRZZPIQSSA-N 0 1 409.711 4.391 40 30 HIEBMN COc1cc(C=NNc2ccccn2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408739469 557805439 /nfs/dbraw/zinc/80/54/39/557805439.db2.gz WPAKYKOSMSDRAK-CIAFOILYSA-N 0 1 409.358 4.145 40 30 HIEBMN CC(C)(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741029 557806556 /nfs/dbraw/zinc/80/65/56/557806556.db2.gz JJWBVAXNOHSKAS-FZJZADEZSA-N 0 1 413.930 4.404 40 30 HIEBMN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000014137185 559153092 /nfs/dbraw/zinc/15/30/92/559153092.db2.gz JGXMIXMTPZPFPA-UHFFFAOYSA-N 0 1 404.282 4.381 40 30 HIEBMN COC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409100434 560676947 /nfs/dbraw/zinc/67/69/47/560676947.db2.gz NGDIZLQTYIRAOZ-TXNBCWFRSA-N 0 1 422.190 4.405 40 30 HIEBMN COC(=O)c1ccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1 ZINC000409392437 560719183 /nfs/dbraw/zinc/71/91/83/560719183.db2.gz MOVQYSUTFLAOMI-FSJBWODESA-N 0 1 418.409 4.423 40 30 HIEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCC#N ZINC000059136358 568701459 /nfs/dbraw/zinc/70/14/59/568701459.db2.gz JBVOMHYKGDKVQG-DTQAZKPQSA-N 0 1 421.453 4.128 40 30 HIEBMN COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC ZINC000019682455 568823105 /nfs/dbraw/zinc/82/31/05/568823105.db2.gz IYDBMPBYOUDBSS-IMRQLAEWSA-N 0 1 413.521 4.425 40 30 HIEBMN N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc21 ZINC000016488425 569055997 /nfs/dbraw/zinc/05/59/97/569055997.db2.gz JRIDRPVKVMICBQ-UCQKPKSFSA-N 0 1 418.456 4.023 40 30 HIEBMN COC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)cc1 ZINC000408654105 557638787 /nfs/dbraw/zinc/63/87/87/557638787.db2.gz JRVMQEIHUUYRKS-ZVHZXABRSA-N 0 1 401.470 4.213 40 30 HIEBMN COc1ccc([C@H]2C(C(C)=O)C(Nc3ccccc3)=C[C@@](C)(O)[C@@H]2C(C)=O)cc1OC ZINC000004952145 560617104 /nfs/dbraw/zinc/61/71/04/560617104.db2.gz UKYUDHVJWJPQCG-ISJGIBHGSA-N 0 1 423.509 4.103 40 30 HIEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21 ZINC000409139791 560683300 /nfs/dbraw/zinc/68/33/00/560683300.db2.gz ORUPQPGOQQODOT-CPNJWEJPSA-N 0 1 415.518 4.275 40 30 HIEBMN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N/c1ccc(F)cc1 ZINC000409236235 560699162 /nfs/dbraw/zinc/69/91/62/560699162.db2.gz FEVWMWDHAMXFRH-IQLOBFSESA-N 0 1 417.418 4.072 40 30 HIEBMN Cc1nc(SCC#N)c(C#N)c(C)c1C=C(O)c1ccc(Br)cc1 ZINC000005336443 568443270 /nfs/dbraw/zinc/44/32/70/568443270.db2.gz XWGAOUPBWAYLFE-UHFFFAOYSA-N 0 1 400.301 4.374 40 30 HIEBMN COc1ccccc1N1CCN(C[C@@H](S)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000057600762 568927812 /nfs/dbraw/zinc/92/78/12/568927812.db2.gz RLRPQSHQFUGEOP-VAMGGRTRSA-N 0 1 406.636 4.347 40 30 HIEBMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1cc2c(cc1Br)OCO2 ZINC000024038705 569047670 /nfs/dbraw/zinc/04/76/70/569047670.db2.gz DFJVHUUGTFHLBM-UFWORHAWSA-N 0 1 417.288 4.290 40 30 HIEBMN O=[N+]([O-])c1ccccc1NN=Cc1cc(Br)cc(Br)c1O ZINC000021487048 527402343 /nfs/dbraw/zinc/40/23/43/527402343.db2.gz BRPJFEHAVVYVQB-FRKPEAEDSA-N 0 1 415.041 4.271 40 30 HIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408739776 557805719 /nfs/dbraw/zinc/80/57/19/557805719.db2.gz AIRSXUZZRSJXMR-FZJZADEZSA-N 0 1 407.882 4.260 40 30 HIEBMN Cc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740072 557805844 /nfs/dbraw/zinc/80/58/44/557805844.db2.gz CUUNDZSRNOHXJH-SLSPDHCBSA-N 0 1 406.294 4.068 40 30 HIEBMN COc1cccc(C=NNc2cc(C)nc(-c3ccc(Br)cc3)n2)c1O ZINC000004713107 560610850 /nfs/dbraw/zinc/61/08/50/560610850.db2.gz XMOGCJSTZGNWAQ-SRZZPIQSSA-N 0 1 413.275 4.375 40 30 HIEBMN N#Cc1ccccc1CN1CCC(c2nnc3ccc(-c4ccccc4F)nn32)CC1 ZINC000306123799 569386104 /nfs/dbraw/zinc/38/61/04/569386104.db2.gz AXCBRRMALNMUHF-UHFFFAOYSA-N 0 1 412.472 4.182 40 30 HIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccs2)cc1 ZINC000005920309 560628538 /nfs/dbraw/zinc/62/85/38/560628538.db2.gz FOLATDPCHZYAIB-GOSISDBHSA-N 0 1 423.446 4.301 40 30 HIEBMN COc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O ZINC000409237127 560699342 /nfs/dbraw/zinc/69/93/42/560699342.db2.gz JFWJXCMNVVOATI-VIZOYTHASA-N 0 1 419.846 4.162 40 30 HIEBMN CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000004860458 568421136 /nfs/dbraw/zinc/42/11/36/568421136.db2.gz PUUJKIWKEQOHGJ-FHWLQOOXSA-N 0 1 407.562 4.416 40 30 HIEBMN C=CCn1cc(CN2CCC(c3nnsc3-c3onc(C)c3CC)CC2)c(C)n1 ZINC000019521800 569018133 /nfs/dbraw/zinc/01/81/33/569018133.db2.gz FMZRVBRHTHFUFH-UHFFFAOYSA-N 0 1 412.563 4.134 40 30 HIEBMN N#Cc1ccccc1CN1CCC(c2nnc3ccc(-c4cccs4)nn32)CC1 ZINC000306143206 569386341 /nfs/dbraw/zinc/38/63/41/569386341.db2.gz XWDYUONHBBITED-UHFFFAOYSA-N 0 1 400.511 4.104 40 30 HIEBMN Fc1cc(F)c(F)c(NNc2cc(C(F)(F)F)nc(NC3CCCC3)n2)c1F ZINC000329035904 571305271 /nfs/dbraw/zinc/30/52/71/571305271.db2.gz RGLCGIAMHQSATR-UHFFFAOYSA-N 0 1 409.309 4.845 40 30 HIEBMN N#Cc1ccc(Nc2nc(C3CCN(Cc4cc5ccccc5[nH]4)CC3)cs2)cn1 ZINC000585294912 571305444 /nfs/dbraw/zinc/30/54/44/571305444.db2.gz LKIZNZGQAIJXTG-UHFFFAOYSA-N 0 1 414.538 5.014 40 30 HIEBMN C=CCc1ccccc1OCCOc1c(Cl)cc(C=Nc2nnc[nH]2)cc1OC ZINC000100325186 559134119 /nfs/dbraw/zinc/13/41/19/559134119.db2.gz SCNXFLFVMLBKLE-YDZHTSKRSA-N 0 1 412.877 4.404 40 30 HIEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1 ZINC000102680862 559151871 /nfs/dbraw/zinc/15/18/71/559151871.db2.gz KZKWECNOANXDFR-BJLQDIEVSA-N 0 1 413.525 4.036 40 30 HIEBMN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)s1 ZINC000224879307 559260641 /nfs/dbraw/zinc/26/06/41/559260641.db2.gz XTQDCWBUZQPRAP-UHFFFAOYSA-N 0 1 408.980 4.320 40 30 HIEBMN Cc1cc(N2CCOCC2)ccc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409073884 560673676 /nfs/dbraw/zinc/67/36/76/560673676.db2.gz JEQBMQLGMWLQAL-FMCGGJTJSA-N 0 1 408.380 4.205 40 30 HIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000100056046 560723676 /nfs/dbraw/zinc/72/36/76/560723676.db2.gz XEAGZKIDXUXCFE-CIAFOILYSA-N 0 1 416.300 4.396 40 30 HIEBMN CC/N=C1\SC(Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)N1CC ZINC000006348081 569331131 /nfs/dbraw/zinc/33/11/31/569331131.db2.gz LSAVVCOVUXDRFC-VXJVBQPQSA-N 0 1 423.538 4.028 40 30 HIEBMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000085409801 559056854 /nfs/dbraw/zinc/05/68/54/559056854.db2.gz FQZOYTPPZNPKAY-INIZCTEOSA-N 0 1 412.492 4.386 40 30 HIEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022238 560753092 /nfs/dbraw/zinc/75/30/92/560753092.db2.gz MKESSNJHNVPBQI-OAQYLSRUSA-N 0 1 409.482 4.089 40 30 HIEBMN COCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000006620534 557710658 /nfs/dbraw/zinc/71/06/58/557710658.db2.gz OKWBNRSIWOUTQO-JOCHJYFZSA-N 0 1 423.509 4.433 40 30 HIEBMN C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408877817 560649631 /nfs/dbraw/zinc/64/96/31/560649631.db2.gz XDBJFPWEEWCHLQ-HKWRFOASSA-N 0 1 414.486 4.236 40 30 HIEBMN CCOc1ccc(/N=C2/SC(Cc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000409145905 560684618 /nfs/dbraw/zinc/68/46/18/560684618.db2.gz QNGKMOALNVBQDJ-UTTYWZDOSA-N 0 1 414.527 4.297 40 30 HIEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000409238493 560699495 /nfs/dbraw/zinc/69/94/95/560699495.db2.gz DRNHXCVNBINRIT-CPNJWEJPSA-N 0 1 415.518 4.275 40 30 HIEBMN CCOC(=O)C(C#N)=NNc1cc(C(=O)Nc2cccc(Cl)c2)ccc1Cl ZINC000003050087 568849960 /nfs/dbraw/zinc/84/99/60/568849960.db2.gz PDVKIFPNOXDHAN-LFVJCYFKSA-N 0 1 405.241 4.100 40 30 HIEBMN C=CCc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc(OCC)c1O ZINC000033400875 569362324 /nfs/dbraw/zinc/36/23/24/569362324.db2.gz UFUMVEQXZLBHPR-MEHUPPJJSA-N 0 1 415.540 4.351 40 30 HIEBMN N#Cc1ccc(Nc2cnc([C@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292826 571305364 /nfs/dbraw/zinc/30/53/64/571305364.db2.gz AWFIVJJHWJCIAM-HSZRJFAPSA-N 0 1 409.497 4.695 40 30 HIEBMN Cc1[nH]c(NC(=N)Nc2ccc(Cl)c(Cl)c2)nc(=O)c1Cc1ccccc1 ZINC000031717217 525400572 /nfs/dbraw/zinc/40/05/72/525400572.db2.gz JDUFEMHVRCHKDV-UHFFFAOYSA-N 0 1 402.285 4.034 40 30 HIEBMN O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000001657208 557279246 /nfs/dbraw/zinc/27/92/46/557279246.db2.gz CVECOZAJZRETHT-NGYBGAFCSA-N 0 1 414.097 4.318 40 30 HIEBMN COc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(OC)c1 ZINC000019808342 558286044 /nfs/dbraw/zinc/28/60/44/558286044.db2.gz ZXSQYSLSXKOQFO-IMRQLAEWSA-N 0 1 413.521 4.425 40 30 HIEBMN N#CCc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408864972 560648353 /nfs/dbraw/zinc/64/83/53/560648353.db2.gz BINYIGSGAHPZKL-UHFFFAOYSA-N 0 1 410.521 4.327 40 30 HIEBMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000409105014 560678346 /nfs/dbraw/zinc/67/83/46/560678346.db2.gz HQCSAUBPPCPURD-IFRROFPPSA-N 0 1 421.160 4.160 40 30 HIEBMN CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000100189356 560723897 /nfs/dbraw/zinc/72/38/97/560723897.db2.gz ISDCOHOLVMZOBV-LFVJCYFKSA-N 0 1 408.527 4.479 40 30 HIEBMN C=CCOc1c(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cccc1OC ZINC000012344883 568994768 /nfs/dbraw/zinc/99/47/68/568994768.db2.gz YWVTWGRASIWZKA-UHFFFAOYSA-N 0 1 412.505 4.027 40 30 HIEBMN N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294368 571305434 /nfs/dbraw/zinc/30/54/34/571305434.db2.gz QGTZDEURNXOYJJ-HXUWFJFHSA-N 0 1 400.511 4.972 40 30 HIEBMN CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000408538098 557344693 /nfs/dbraw/zinc/34/46/93/557344693.db2.gz JAGBKORGQUJHMY-UHFFFAOYSA-N 0 1 422.909 4.227 40 30 HIEBMN Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000006926332 557730457 /nfs/dbraw/zinc/73/04/57/557730457.db2.gz YCRNVXMYILWTHC-SRZZPIQSSA-N 0 1 409.711 4.391 40 30 HIEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(OC)c(Br)c2)cc1 ZINC000019850085 558295443 /nfs/dbraw/zinc/29/54/43/558295443.db2.gz BDAWAHDKHISJDY-GRSHGNNSSA-N 0 1 419.304 4.270 40 30 HIEBMN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1c(C)n[nH]c1C ZINC000004713672 560610965 /nfs/dbraw/zinc/61/09/65/560610965.db2.gz ZEKFZJQVDNRROP-FRKBGCJLSA-N 0 1 415.544 4.029 40 30 HIEBMN C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000408810793 560643972 /nfs/dbraw/zinc/64/39/72/560643972.db2.gz KMFTUMKDWJMPQM-XSFVSMFZSA-N 0 1 415.518 4.275 40 30 HIEBMN C[C@@H](N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951569 568936714 /nfs/dbraw/zinc/93/67/14/568936714.db2.gz BOFHBYNHTDUFGB-ROSOWXQZSA-N 0 1 420.553 4.129 40 30 HIEBMN Cc1nn(C(C)C)c(C)c1CN1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293313 571310234 /nfs/dbraw/zinc/31/02/34/571310234.db2.gz FBHNGIAOWZWEAI-FQEVSTJZSA-N 0 1 421.574 4.885 40 30 HIEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(Br)cc1O ZINC000409097400 560675980 /nfs/dbraw/zinc/67/59/80/560675980.db2.gz MFONIOKZPPCTMA-QPSGOUHRSA-N 0 1 404.186 4.413 40 30 HIEBMN CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 ZINC000409248848 560702006 /nfs/dbraw/zinc/70/20/06/560702006.db2.gz RQJOEZYOIYWKHP-OZZFTROTSA-N 0 1 417.418 4.072 40 30 HIEBMN COc1cc(OC)c(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c(OC)c1 ZINC000019882221 560876766 /nfs/dbraw/zinc/87/67/66/560876766.db2.gz LTQOQUMAKDNOGK-YZSQISJMSA-N 0 1 419.525 4.017 40 30 HIEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cc(C)cc(C)c2)NC1=O ZINC000059426844 568706430 /nfs/dbraw/zinc/70/64/30/568706430.db2.gz HBPZWVQHXCJMPE-GEBKJHSDSA-N 0 1 404.495 4.077 40 30 HIEBMN CCCCc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)[nH]1 ZINC000585295320 568746346 /nfs/dbraw/zinc/74/63/46/568746346.db2.gz UUEALKWFEBNWKI-OAQYLSRUSA-N 0 1 401.518 4.495 40 30 HIEBMN CCOC(=O)c1ccc(N=Cc2ccc(Sc3nc(C)n[nH]3)c([N+](=O)[O-])c2)cc1 ZINC000006535344 569333283 /nfs/dbraw/zinc/33/32/83/569333283.db2.gz OIYKRQUIHBHDFH-RGVLZGJSSA-N 0 1 411.443 4.100 40 30 HIEBMN CCOC(=O)c1ccc(N=Cc2ccc(Sc3n[nH]c(C)n3)c([N+](=O)[O-])c2)cc1 ZINC000006535344 569333285 /nfs/dbraw/zinc/33/32/85/569333285.db2.gz OIYKRQUIHBHDFH-RGVLZGJSSA-N 0 1 411.443 4.100 40 30 HIEBMN CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n[nH]1 ZINC000408527102 569385824 /nfs/dbraw/zinc/38/58/24/569385824.db2.gz KUYLXWCUBDIFLB-LLVKDONJSA-N 0 1 403.577 4.182 40 30 HIEBMN CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000408527102 569385826 /nfs/dbraw/zinc/38/58/26/569385826.db2.gz KUYLXWCUBDIFLB-LLVKDONJSA-N 0 1 403.577 4.182 40 30 HIEBMN COc1ccc(OC)c(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019682311 569428424 /nfs/dbraw/zinc/42/84/24/569428424.db2.gz BLQNAGQSLBMBRN-IMRQLAEWSA-N 0 1 413.521 4.425 40 30 HIEBMN COc1ccccc1N1CCN(C[C@H](S)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781474 524556668 /nfs/dbraw/zinc/55/66/68/524556668.db2.gz RLRPQSHQFUGEOP-AABGKKOBSA-N 0 1 406.636 4.347 40 30 HIEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000408741351 557807527 /nfs/dbraw/zinc/80/75/27/557807527.db2.gz PIAFNHVEYNOKEH-UDIPQKBFSA-N 0 1 414.490 4.197 40 30 HIEBMN COCc1ccc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)o1 ZINC000585293567 559126037 /nfs/dbraw/zinc/12/60/37/559126037.db2.gz JCIGMNQDWPWJLI-UHFFFAOYSA-N 0 1 403.486 4.211 40 30 HIEBMN Cc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1N1CCOCC1 ZINC000409105323 560678424 /nfs/dbraw/zinc/67/84/24/560678424.db2.gz MSGDSBQZVPDFQA-FSJBWODESA-N 0 1 408.380 4.205 40 30 HIEBMN CCCCc1ncc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)[nH]1 ZINC000585295319 568745854 /nfs/dbraw/zinc/74/58/54/568745854.db2.gz UUEALKWFEBNWKI-NRFANRHFSA-N 0 1 401.518 4.495 40 30 HIEBMN N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cc4ccccc4[nH]3)n2)s1 ZINC000585294367 571305424 /nfs/dbraw/zinc/30/54/24/571305424.db2.gz QGTZDEURNXOYJJ-FQEVSTJZSA-N 0 1 400.511 4.972 40 30 HIEBMN N#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 ZINC000096112247 291269151 /nfs/dbraw/zinc/26/91/51/291269151.db2.gz XNLBGWAPSBXQAA-APWZRJJASA-N 0 1 418.394 4.192 40 30 biogenic,in-vitro HIEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000408741350 557807414 /nfs/dbraw/zinc/80/74/14/557807414.db2.gz PIAFNHVEYNOKEH-FBTHGLLTSA-N 0 1 414.490 4.197 40 30 HIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408743755 557811015 /nfs/dbraw/zinc/81/10/15/557811015.db2.gz XXPVPOFPGMCICM-BYWZACNXSA-N 0 1 407.882 4.260 40 30 HIEBMN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc([N+](=O)[O-])c1O ZINC000408905423 560651796 /nfs/dbraw/zinc/65/17/96/560651796.db2.gz ADWFXBBHJFDSDM-OUYOUGTCSA-N 0 1 413.455 4.321 40 30 HIEBMN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2)c1C ZINC000408908441 560652735 /nfs/dbraw/zinc/65/27/35/560652735.db2.gz CMUSPIAVKLHLRG-MTJSOVHGSA-N 0 1 409.402 4.365 40 30 HIEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc([N+](=O)[O-])c1O ZINC000409094752 560674687 /nfs/dbraw/zinc/67/46/87/560674687.db2.gz FVMIDPIVGWWXJD-DNTJNYDQSA-N 0 1 414.296 4.072 40 30 HIEBMN CCOc1ccc(/N=C2/SC(Cc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000409145901 560684588 /nfs/dbraw/zinc/68/45/88/560684588.db2.gz QNGKMOALNVBQDJ-QAHCAUCSSA-N 0 1 414.527 4.297 40 30 HIEBMN N#CCc1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000059401492 568705513 /nfs/dbraw/zinc/70/55/13/568705513.db2.gz WHOLGJMPEOEPCR-UHFFFAOYSA-N 0 1 424.548 4.323 40 30 HIEBMN Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNc2nc3ccccc3[nH]2)cc1 ZINC000059417086 568705859 /nfs/dbraw/zinc/70/58/59/568705859.db2.gz PWRBVDDWAFHWPF-HYARGMPZSA-N 0 1 406.467 4.085 40 30 HIEBMN COc1ccccc1N1CCN(C[C@@H](S)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000057600756 568927877 /nfs/dbraw/zinc/92/78/77/568927877.db2.gz RLRPQSHQFUGEOP-HSALFYBXSA-N 0 1 406.636 4.347 40 30 HIEBMN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022591 521267640 /nfs/dbraw/zinc/26/76/40/521267640.db2.gz OXAKAGFHNOZQIE-QFIPXVFZSA-N 0 1 423.509 4.479 40 30 HIEBMN O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(Cl)c2O)c([N+](=O)[O-])c1 ZINC000004018541 557505544 /nfs/dbraw/zinc/50/55/44/557505544.db2.gz RYMRQIIINFSERL-OMCISZLKSA-N 0 1 415.587 4.071 40 30 HIEBMN Cc1cc(I)cc(C=NNc2nc3ccccc3s2)c1O ZINC000408975477 560660187 /nfs/dbraw/zinc/66/01/87/560660187.db2.gz KYFJMRGVXABCLL-CAOOACKPSA-N 0 1 409.252 4.361 40 30 HIEBMN COc1ccc(NC2=C[C@@](C)(O)[C@@H](C(C)=O)[C@H](c3ccc(OC)cc3)C2C(C)=O)cc1 ZINC000004182729 560893552 /nfs/dbraw/zinc/89/35/52/560893552.db2.gz MSTZTORQVACHGQ-DSNGMDLFSA-N 0 1 423.509 4.103 40 30 HIEBMN Cc1cccc(NC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)c1 ZINC000102972170 569042316 /nfs/dbraw/zinc/04/23/16/569042316.db2.gz CWJFTXIICRHNOG-HPNDGRJYSA-N 0 1 415.449 4.056 40 30 HIEBMN N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3ccc4[nH]ccc4c3)cn2)cn1 ZINC000585292836 571305390 /nfs/dbraw/zinc/30/53/90/571305390.db2.gz AWFIVJJHWJCIAM-QHCPKHFHSA-N 0 1 409.497 4.695 40 30 HIEBMN COc1ccccc1N1CCN(C[C@H](S)CO[C@@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000026781472 524556299 /nfs/dbraw/zinc/55/62/99/524556299.db2.gz RLRPQSHQFUGEOP-AQNXPRMDSA-N 0 1 406.636 4.347 40 30 HIEBMN Cc1cc(C)n(-c2cc(N=NCc3cccc([N+](=O)[O-])c3)nc(-c3ccccc3)n2)n1 ZINC000004595649 560607894 /nfs/dbraw/zinc/60/78/94/560607894.db2.gz DCUULFBXALXKGS-OEAKJJBVSA-N 0 1 413.441 4.300 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3Cl)C(=O)NC2=S)cc1 ZINC000408764465 560629601 /nfs/dbraw/zinc/62/96/01/560629601.db2.gz ITFQGRCVUDHCCQ-PITUFAOZSA-N 0 1 406.294 4.068 40 30 HIEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000409019132 560667331 /nfs/dbraw/zinc/66/73/31/560667331.db2.gz YELKIMUOVKZNFU-DEDYPNTBSA-N 0 1 415.518 4.275 40 30 HIEBMN COc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)c1OC ZINC000409107472 560678686 /nfs/dbraw/zinc/67/86/86/560678686.db2.gz VXNLGILEYNELHN-QPSGOUHRSA-N 0 1 404.186 4.326 40 30 HIEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1 ZINC000409147565 560683651 /nfs/dbraw/zinc/68/36/51/560683651.db2.gz XJCNBHRVZSRVQK-ZGBROZEESA-N 0 1 408.523 4.291 40 30 HIEBMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022256 560753054 /nfs/dbraw/zinc/75/30/54/560753054.db2.gz MKESSNJHNVPBQI-NRFANRHFSA-N 0 1 409.482 4.089 40 30 HIEBMN Cc1nc2ccc(NN=C(C(=O)Nc3cccnc3)C(=O)c3ccccc3)cc2s1 ZINC000102949417 569050254 /nfs/dbraw/zinc/05/02/54/569050254.db2.gz MGRAJHZUXHALPO-NHFJDJAPSA-N 0 1 415.478 4.289 40 30 HIEBMN CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000108066325 569362808 /nfs/dbraw/zinc/36/28/08/569362808.db2.gz PYOKDCQTSSJOSH-UHFFFAOYSA-N 0 1 413.301 4.482 40 30 HIEBMN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000085409797 559056870 /nfs/dbraw/zinc/05/68/70/559056870.db2.gz FQZOYTPPZNPKAY-MRXNPFEDSA-N 0 1 412.492 4.386 40 30 HIEBMN CCOc1cc([N+](=O)[O-])cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000409086307 560674785 /nfs/dbraw/zinc/67/47/85/560674785.db2.gz GTLUHDYEFJZDAK-DNTJNYDQSA-N 0 1 414.296 4.072 40 30 HIEBMN COc1ccc(NC2=C[C@@](C)(O)[C@H](C(C)=O)[C@H](c3ccc(OC)cc3)C2C(C)=O)cc1 ZINC000004182727 560893530 /nfs/dbraw/zinc/89/35/30/560893530.db2.gz MSTZTORQVACHGQ-UBFVSLLYSA-N 0 1 423.509 4.103 40 30 HIEBMN Cc1c2ccccc2[nH]c1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294140 571305559 /nfs/dbraw/zinc/30/55/59/571305559.db2.gz OQULBIWLWITNGC-QHCPKHFHSA-N 0 1 409.497 4.614 40 30 HIEBMN CCOC(=O)Cn1c(C)c(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408692840 557706459 /nfs/dbraw/zinc/70/64/59/557706459.db2.gz WOQWHPFNJGXYKD-ZVHZXABRSA-N 0 1 403.486 4.328 40 30 HIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408739779 557805728 /nfs/dbraw/zinc/80/57/28/557805728.db2.gz AIRSXUZZRSJXMR-UXHMZNKVSA-N 0 1 407.882 4.260 40 30 HIEBMN CCOC(=O)CC(N=Nc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1 ZINC000016682226 558799528 /nfs/dbraw/zinc/79/95/28/558799528.db2.gz ALYIWSUYCPJRAI-RGEXLXHISA-N 0 1 406.236 4.127 40 30 HIEBMN Cc1c(/N=C/c2cc(Cl)cc(Br)c2O)c(=O)n(-c2ccccc2)n1C ZINC000000783198 559279183 /nfs/dbraw/zinc/27/91/83/559279183.db2.gz SGZIANIYEXUZCX-UFFVCSGVSA-N 0 1 420.694 4.357 40 30 HIEBMN C=CCOc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1 ZINC000408630073 557565902 /nfs/dbraw/zinc/56/59/02/557565902.db2.gz NCVCIHRLTAAAHO-UHFFFAOYSA-N 0 1 408.479 4.305 40 30 HIEBMN COCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000006620541 557710685 /nfs/dbraw/zinc/71/06/85/557710685.db2.gz OKWBNRSIWOUTQO-QFIPXVFZSA-N 0 1 423.509 4.433 40 30 HIEBMN O=S(=O)(N/N=C\c1cc(Cl)ccc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000017379857 558827266 /nfs/dbraw/zinc/82/72/66/558827266.db2.gz CVECOZAJZRETHT-FXBPXSCXSA-N 0 1 414.097 4.318 40 30 HIEBMN CCOc1cc(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)c1O ZINC000409104811 560675674 /nfs/dbraw/zinc/67/56/74/560675674.db2.gz INLSWLMWJMEZHT-QPSGOUHRSA-N 0 1 404.186 4.413 40 30 HIEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1cccc2ccccc21 ZINC000225872247 568783807 /nfs/dbraw/zinc/78/38/07/568783807.db2.gz DNXYATHHNTXKNO-UHFFFAOYSA-N 0 1 421.548 4.466 40 30 HIEBMN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063412 569342473 /nfs/dbraw/zinc/34/24/73/569342473.db2.gz YCXQLVHHERYFIU-UHFFFAOYSA-N 0 1 411.933 4.107 40 30 HIEBMN COc1cc(Br)c(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1OC ZINC000046192309 569352131 /nfs/dbraw/zinc/35/21/31/569352131.db2.gz ZHDFSRCHFHYUOC-VXLYETTFSA-N 0 1 419.304 4.270 40 30 HIEBMN Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293318 571310244 /nfs/dbraw/zinc/31/02/44/571310244.db2.gz FBHNGIAOWZWEAI-HXUWFJFHSA-N 0 1 421.574 4.885 40 30 HIEBMN COc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1OC ZINC000012464048 558419810 /nfs/dbraw/zinc/41/98/10/558419810.db2.gz MWMAVHOXJNWEST-IMRQLAEWSA-N 0 1 413.521 4.425 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3Cl)C(=O)NC2=S)cc1 ZINC000408764462 560629594 /nfs/dbraw/zinc/62/95/94/560629594.db2.gz ITFQGRCVUDHCCQ-NLTBIBMSSA-N 0 1 406.294 4.068 40 30 HIEBMN CC/N=C1\SC(Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)N1CC ZINC000006348072 569331099 /nfs/dbraw/zinc/33/10/99/569331099.db2.gz LSAVVCOVUXDRFC-KFHWJWAOSA-N 0 1 423.538 4.028 40 30 HIEBMN Cc1ccc(-c2ccc3nnc(C4CCN(Cc5ccccc5C#N)CC4)n3n2)cc1 ZINC000306141750 569386271 /nfs/dbraw/zinc/38/62/71/569386271.db2.gz WFIAXMXINJTQER-UHFFFAOYSA-N 0 1 408.509 4.351 40 30 HIEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O ZINC000036007052 525556633 /nfs/dbraw/zinc/55/66/33/525556633.db2.gz MSYJHBUTVWNAQY-FOKLQQMPSA-N 0 1 409.364 4.215 40 30 HIEBMN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000019928180 526634741 /nfs/dbraw/zinc/63/47/41/526634741.db2.gz MTVHHMRGRYOSPL-UHFFFAOYSA-N 0 1 404.282 4.381 40 30 HIEBMN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1nnc2c3ccccc3[nH]c2n1 ZINC000004737955 557589413 /nfs/dbraw/zinc/58/94/13/557589413.db2.gz NSJUFYOGPUCUSB-SSDVNMTOSA-N 0 1 402.849 4.100 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(Cl)c3)C(=O)NC2=S)cc1 ZINC000408760589 559276004 /nfs/dbraw/zinc/27/60/04/559276004.db2.gz BHSRUPCBEFGHEM-FCQRQVBFSA-N 0 1 406.294 4.068 40 30 HIEBMN Oc1ccccc1/N=C\c1cc(Br)cc(I)c1O ZINC000409100799 560677069 /nfs/dbraw/zinc/67/70/69/560677069.db2.gz WTWFKHSKPYSGEZ-APSNUPSMSA-N 0 1 418.028 4.216 40 30 HIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2cccc(Br)c2)cc1 ZINC000100057487 560723704 /nfs/dbraw/zinc/72/37/04/560723704.db2.gz QCXKSGUOZIIXQA-CIAFOILYSA-N 0 1 416.300 4.396 40 30 HIEBMN C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136098 568700945 /nfs/dbraw/zinc/70/09/45/568700945.db2.gz LKJQSOSTULSQPI-SDNWHVSQSA-N 0 1 412.442 4.071 40 30 HIEBMN Cn1cc(Br)c(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1 ZINC000002739584 568931771 /nfs/dbraw/zinc/93/17/71/568931771.db2.gz JYOXEPKXIXNNDS-UHFFFAOYSA-N 0 1 420.082 4.010 40 30 HIEBMN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C)[nH]3)sc2C1 ZINC000011659297 569344551 /nfs/dbraw/zinc/34/45/51/569344551.db2.gz WJMGKONWAUXZDL-GFCCVEGCSA-N 0 1 403.577 4.318 40 30 HIEBMN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C)n[nH]3)sc2C1 ZINC000011659297 569344552 /nfs/dbraw/zinc/34/45/52/569344552.db2.gz WJMGKONWAUXZDL-GFCCVEGCSA-N 0 1 403.577 4.318 40 30 HIEBMN CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n[nH]1 ZINC000408527106 569385813 /nfs/dbraw/zinc/38/58/13/569385813.db2.gz KUYLXWCUBDIFLB-NSHDSACASA-N 0 1 403.577 4.182 40 30 HIEBMN 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ZINC000006947790 557731226 /nfs/dbraw/zinc/73/12/26/557731226.db2.gz MXSAHZWHTJJVLQ-HYARGMPZSA-N 0 1 401.304 4.470 40 30 HIEBMN COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)c1 ZINC000008022274 560753103 /nfs/dbraw/zinc/75/31/03/560753103.db2.gz FCAZPPUXKYBATJ-OAQYLSRUSA-N 0 1 409.482 4.089 40 30 HIEBMN CN(C)S(=O)(=O)c1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1Cl ZINC000005287209 568443053 /nfs/dbraw/zinc/44/30/53/568443053.db2.gz BDPXELYCGKUAIT-UFWORHAWSA-N 0 1 407.706 4.353 40 30 HIEBMN N#C[C@@H](c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000062720688 569388610 /nfs/dbraw/zinc/38/86/10/569388610.db2.gz PAFUMMSWQZFNRU-AWEZNQCLSA-N 0 1 422.691 4.084 40 30 HIEBMN Cc1cc(=NN=C2CCS(=O)(=O)c3ccc(F)cc32)[nH]c2ccc(Cl)cc12 ZINC000023224101 525044291 /nfs/dbraw/zinc/04/42/91/525044291.db2.gz RLDYVZIXPXDWTA-HAVVHWLPSA-N 0 1 403.866 4.329 40 30 HIEBMN COc1ccc(C=CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000100316276 559134018 /nfs/dbraw/zinc/13/40/18/559134018.db2.gz LRJHOCLEOFFAGF-GORDUTHDSA-N 0 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ZINC000019860981 560876540 /nfs/dbraw/zinc/87/65/40/560876540.db2.gz NSRVLRWXKLCRSB-OCKHKDLRSA-N 0 1 419.304 4.275 40 30 HIEBMN COc1ccccc1N1CCN(C[C@@H](S)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000057600758 568927829 /nfs/dbraw/zinc/92/78/29/568927829.db2.gz RLRPQSHQFUGEOP-SLFFLAALSA-N 0 1 406.636 4.347 40 30 HIEBMN COc1ccccc1N1CCN(C[C@@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000057600764 568927857 /nfs/dbraw/zinc/92/78/57/568927857.db2.gz RLRPQSHQFUGEOP-XUVXKRRUSA-N 0 1 406.636 4.347 40 30 HIEBMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000006057165 569272951 /nfs/dbraw/zinc/27/29/51/569272951.db2.gz ZHFBEWWQFFNPRI-FYJGNVAPSA-N 0 1 416.300 4.396 40 30 HIEBMN COc1c(O)c(Br)cc(/C=C2\Sc3ccccc3C2=O)c1[N+](=O)[O-] ZINC000035104221 557341830 /nfs/dbraw/zinc/34/18/30/557341830.db2.gz ACNIXCZWBAFURJ-GHXNOFRVSA-N 0 1 408.229 4.401 40 30 HIEBMN CCc1ccc(N=C2NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)S2)cc1 ZINC000408755712 557817553 /nfs/dbraw/zinc/81/75/53/557817553.db2.gz MKVQUJNMSCKCEV-ZJYZBMPFSA-N 0 1 404.495 4.022 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(-c4ccccc4)cc3)C(=O)NC2=S)cc1 ZINC000408757996 558822695 /nfs/dbraw/zinc/82/26/95/558822695.db2.gz FKJHVYDGPNUKJL-BABSMXRMSA-N 0 1 413.502 4.428 40 30 HIEBMN COc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000409143193 560684134 /nfs/dbraw/zinc/68/41/34/560684134.db2.gz VUGGNIWVUIXALW-HYHOCUEZSA-N 0 1 420.918 4.170 40 30 HIEBMN COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)c1 ZINC000008022290 560753083 /nfs/dbraw/zinc/75/30/83/560753083.db2.gz FCAZPPUXKYBATJ-NRFANRHFSA-N 0 1 409.482 4.089 40 30 HIEBMN Oc1c(I)cc(Br)cc1C=NNc1ccccc1 ZINC000059426223 568706209 /nfs/dbraw/zinc/70/62/09/568706209.db2.gz LAPZUSUIPNWMTC-LZYBPNLTSA-N 0 1 417.044 4.205 40 30 HIEBMN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000009063317 569342429 /nfs/dbraw/zinc/34/24/29/569342429.db2.gz OIAYSHUFRAMUSV-UHFFFAOYSA-N 0 1 411.933 4.107 40 30 HIEBMN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C)[nH]3)sc2C1 ZINC000011659299 569344548 /nfs/dbraw/zinc/34/45/48/569344548.db2.gz WJMGKONWAUXZDL-LBPRGKRZSA-N 0 1 403.577 4.318 40 30 HIEBMN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C)n[nH]3)sc2C1 ZINC000011659299 569344549 /nfs/dbraw/zinc/34/45/49/569344549.db2.gz WJMGKONWAUXZDL-LBPRGKRZSA-N 0 1 403.577 4.318 40 30 HIEBMN Cc1nc2ccccn2c1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021475659 527176434 /nfs/dbraw/zinc/17/64/34/527176434.db2.gz NZWGFGCMXGFNEM-NHFJDJAPSA-N 0 1 409.537 4.384 40 30 HIEBMN O=C1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)c2ccccc21 ZINC000005604662 557664930 /nfs/dbraw/zinc/66/49/30/557664930.db2.gz YTUGOFSONAWEOP-SDQBBNPISA-N 0 1 408.045 4.223 40 30 HIEBMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3)c2=O)c(C#N)c1C ZINC000101141557 559186465 /nfs/dbraw/zinc/18/64/65/559186465.db2.gz KKNYYGUAZDFHGI-BOPFTXTBSA-N 0 1 408.483 4.132 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)c(Cl)c3)C(=O)NC2=S)cc1 ZINC000408760590 559276037 /nfs/dbraw/zinc/27/60/37/559276037.db2.gz BHSRUPCBEFGHEM-UWPAOYMWSA-N 0 1 406.294 4.068 40 30 HIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3Cl)C(=O)NC2=S)cc1 ZINC000408760871 559276115 /nfs/dbraw/zinc/27/61/15/559276115.db2.gz GOTAECPJHDOWQI-FCQRQVBFSA-N 0 1 406.294 4.068 40 30 HIEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1 ZINC000004837326 568421181 /nfs/dbraw/zinc/42/11/81/568421181.db2.gz KZKWECNOANXDFR-CMKODMSKSA-N 0 1 413.525 4.036 40 30 HIEBMN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063226 569342295 /nfs/dbraw/zinc/34/22/95/569342295.db2.gz ZCJYFVJAYZSIGQ-UHFFFAOYSA-N 0 1 411.933 4.107 40 30 HIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(Br)c(OC)cc1OC ZINC000408691994 557707877 /nfs/dbraw/zinc/70/78/77/557707877.db2.gz AUQUYANCQJMMEM-RGVLZGJSSA-N 0 1 403.280 4.282 40 30 HIEBMN Cc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740071 557805855 /nfs/dbraw/zinc/80/58/55/557805855.db2.gz CUUNDZSRNOHXJH-SCDDIDHTSA-N 0 1 406.294 4.068 40 30 HIEBMN CC(C)(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741030 557806560 /nfs/dbraw/zinc/80/65/60/557806560.db2.gz JJWBVAXNOHSKAS-UXHMZNKVSA-N 0 1 413.930 4.404 40 30 HIEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408743756 557810995 /nfs/dbraw/zinc/81/09/95/557810995.db2.gz XXPVPOFPGMCICM-KCDOPAPYSA-N 0 1 407.882 4.260 40 30 HIEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1 ZINC000409147563 560683610 /nfs/dbraw/zinc/68/36/10/560683610.db2.gz XJCNBHRVZSRVQK-VANSDEMISA-N 0 1 408.523 4.291 40 30 HIEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)C1 ZINC000004812082 568420987 /nfs/dbraw/zinc/42/09/87/568420987.db2.gz ASAOGVYYVSTGTP-JENIJYKNSA-N 0 1 405.546 4.168 40 30 HIEBMN CCOc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc(Br)c1O ZINC000046192345 569352152 /nfs/dbraw/zinc/35/21/52/569352152.db2.gz FGWUQSRTZYLOMC-VXLYETTFSA-N 0 1 419.304 4.357 40 30 HIEBMN CN(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000034721457 557015951 /nfs/dbraw/zinc/01/59/51/557015951.db2.gz IOFRGOKKKSHRSN-OQVNYJMYSA-N 0 1 408.346 4.389 40 30 HIEBMN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)cc([N+](=O)[O-])c1O ZINC000408856352 560647904 /nfs/dbraw/zinc/64/79/04/560647904.db2.gz GDQKVNKZSCBKIK-NVNXTCNLSA-N 0 1 419.846 4.162 40 30 HIEBMN Oc1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 ZINC000409104326 560675618 /nfs/dbraw/zinc/67/56/18/560675618.db2.gz CVMVOTYKMXEANB-APSNUPSMSA-N 0 1 418.028 4.216 40 30 HIEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000409128222 560681360 /nfs/dbraw/zinc/68/13/60/560681360.db2.gz HTOWMBVZCYIBRV-CPNJWEJPSA-N 0 1 415.518 4.275 40 30 HIEBMN O=C(Oc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005615221 560738558 /nfs/dbraw/zinc/73/85/58/560738558.db2.gz LWRDQBYRNSTMAA-LPYMAVHISA-N 0 1 401.382 4.136 40 30 HIEBMN COc1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162401 568486051 /nfs/dbraw/zinc/48/60/51/568486051.db2.gz DPNVTKYNZNBBLD-REZTVBANSA-N 0 1 401.054 4.382 40 30 HIEBMN C[C@@H](N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951575 568936815 /nfs/dbraw/zinc/93/68/15/568936815.db2.gz BOFHBYNHTDUFGB-SEIBCYHCSA-N 0 1 420.553 4.129 40 30 HIEBMN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3n2C)c1C ZINC000007343449 569337237 /nfs/dbraw/zinc/33/72/37/569337237.db2.gz YKQBKBVGSNJLHA-YDZHTSKRSA-N 0 1 418.457 4.344 40 30 HIEBMN C[C@H]1O[P@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O[C@H]1C ZINC000025559882 525058528 /nfs/dbraw/zinc/05/85/28/525058528.db2.gz NUIIPODSFKKMFW-XUJMNUFGSA-N 0 1 423.638 4.105 40 30 HIEBMN CCc1ccc2nc3[n-]c(N[NH+]=Cc4ccc(N(CC)CC)cc4OC)nnc-3c2c1 ZINC000006247250 557696009 /nfs/dbraw/zinc/69/60/09/557696009.db2.gz VBVSUHVWYJTSJJ-ZVHZXABRSA-N 0 1 417.517 4.369 40 30 HIEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)cc1 ZINC000005920720 560628679 /nfs/dbraw/zinc/62/86/79/560628679.db2.gz FOLATDPCHZYAIB-SFHVURJKSA-N 0 1 423.446 4.301 40 30 HIEBMN CCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408907076 560652146 /nfs/dbraw/zinc/65/21/46/560652146.db2.gz LOHIKVYWNQRBJO-MSYUKONTSA-N 0 1 413.455 4.323 40 30 HIEBMN COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc([N+](=O)[O-])c1O ZINC000059224243 568702671 /nfs/dbraw/zinc/70/26/71/568702671.db2.gz VVLGDSFEMRQUEB-CHHVJCJISA-N 0 1 419.846 4.162 40 30 HIEBMN Cc1n[nH]c(=S)n(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1=O ZINC000096601928 568721965 /nfs/dbraw/zinc/72/19/65/568721965.db2.gz QESSLWMNABZIFK-LSHDLFTRSA-N 0 1 409.902 4.148 40 30 HIEBMN CCCCOCCS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000005951546 557682342 /nfs/dbraw/zinc/68/23/42/557682342.db2.gz FSZQHZQIVMEGSU-XUTLUUPISA-N 0 1 410.923 4.125 40 30 HIEBMN COc1cc(C=Nn2c(=S)[nH]nc2C(F)(F)F)ccc1OC1CCCCC1 ZINC000005234619 560548131 /nfs/dbraw/zinc/54/81/31/560548131.db2.gz HMXHHFMTVBPLNK-UFFVCSGVSA-N 0 1 400.426 4.188 40 30 HIEBMN COc1ccc([C@H]2C(C(C)=O)C(Nc3ccccc3)=C[C@@](C)(O)[C@H]2C(C)=O)cc1OC ZINC000004952147 560617096 /nfs/dbraw/zinc/61/70/96/560617096.db2.gz UKYUDHVJWJPQCG-CCDWMCETSA-N 0 1 423.509 4.103 40 30 HIEBMN CCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C ZINC000006046996 568976239 /nfs/dbraw/zinc/97/62/39/568976239.db2.gz SVMVAKWRXQHARC-UHFFFAOYSA-N 0 1 404.316 4.053 40 30 HIEBMN N#C[C@H](c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000062720686 569388599 /nfs/dbraw/zinc/38/85/99/569388599.db2.gz PAFUMMSWQZFNRU-CQSZACIVSA-N 0 1 422.691 4.084 40 30 HIEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2OC)cc1 ZINC000012464379 569401524 /nfs/dbraw/zinc/40/15/24/569401524.db2.gz NXSONVGSGHNKHH-GRSHGNNSSA-N 0 1 419.304 4.270 40 30 HIEBMN Cc1cc(=NN=C2CCS(=O)(=O)c3ccc(F)cc32)[nH]c2ccc(Cl)cc12 ZINC000035709617 525043276 /nfs/dbraw/zinc/04/32/76/525043276.db2.gz RLDYVZIXPXDWTA-QJOMJCCJSA-N 0 1 403.866 4.329 40 30 HIEBMN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OC ZINC000409101703 560677318 /nfs/dbraw/zinc/67/73/18/560677318.db2.gz QPJCURSDVORAGR-YXSASFKJSA-N 0 1 404.186 4.326 40 30 HIEBMN COc1ccccc1N1CCN(C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000247882436 569315681 /nfs/dbraw/zinc/31/56/81/569315681.db2.gz RLRPQSHQFUGEOP-ZCNNSNEGSA-N 0 1 406.636 4.347 40 30 HIEBMN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1C ZINC000408589205 557497375 /nfs/dbraw/zinc/49/73/75/557497375.db2.gz KZNAWRBDQIYFHF-WSDLNYQXSA-N 0 1 404.430 4.333 40 30 HIEBMN CCc1ccc(N=C2NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)S2)cc1 ZINC000408755711 557817475 /nfs/dbraw/zinc/81/74/75/557817475.db2.gz MKVQUJNMSCKCEV-UZNZLNSGSA-N 0 1 404.495 4.022 40 30 HIEBMN C=CCSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1 ZINC000223296349 559118336 /nfs/dbraw/zinc/11/83/36/559118336.db2.gz VQZSEITVUFSWGR-UHFFFAOYSA-N 0 1 408.980 4.320 40 30 HIEBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000033575621 559214257 /nfs/dbraw/zinc/21/42/57/559214257.db2.gz GORNQSBZZYDJBC-MHWRWJLKSA-N 0 1 422.510 4.228 40 30 HIEBMN COc1cc(OC)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409102574 560677400 /nfs/dbraw/zinc/67/74/00/560677400.db2.gz YTMZONKQRKTQIA-QPSGOUHRSA-N 0 1 404.186 4.326 40 30 HIEBMN C=CCOc1c(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)cccc1OC ZINC000012344877 568994525 /nfs/dbraw/zinc/99/45/25/568994525.db2.gz USBBMRZVOVWDIF-UHFFFAOYSA-N 0 1 412.505 4.027 40 30 HIEBMN Cc1c2ccccc2[nH]c1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294138 571305595 /nfs/dbraw/zinc/30/55/95/571305595.db2.gz OQULBIWLWITNGC-HSZRJFAPSA-N 0 1 409.497 4.614 40 30 HIEBMN