smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000036613158 520782637 /nfs/dbraw/zinc/78/26/37/520782637.db2.gz KBKUTXNDFUPYCE-FQEVSTJZSA-N 0 1 428.460 3.070 40 30 IGEBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408742091 556215595 /nfs/dbraw/zinc/21/55/95/556215595.db2.gz PCVRXUDKXNXUIE-RNDVCUHJSA-N 0 1 432.299 3.224 40 30 IGEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)c1 ZINC000006283073 556831450 /nfs/dbraw/zinc/83/14/50/556831450.db2.gz ZNMPFLBQWQKPDA-HXPMCKFVSA-N 0 1 431.872 3.316 40 30 IGEBMN C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000100201828 557294429 /nfs/dbraw/zinc/29/44/29/557294429.db2.gz GJGMEQXVOWSZFX-NAZDKBRTSA-N 0 1 447.922 3.352 40 30 IGEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)cc1OC ZINC000018101259 557496329 /nfs/dbraw/zinc/49/63/29/557496329.db2.gz LGGSEHVURWPJQZ-HXPMCKFVSA-N 0 1 431.872 3.316 40 30 IGEBMN COc1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1[N+](=O)[O-] ZINC000033921387 557810216 /nfs/dbraw/zinc/81/02/16/557810216.db2.gz NKZLYJFVDXSTAY-JCMHNJIXSA-N 0 1 440.508 3.215 40 30 IGEBMN C=CCN1CCN(C(=O)[C@@H](C)N2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257302869 568922108 /nfs/dbraw/zinc/92/21/08/568922108.db2.gz SESYVLMXNLCXRV-YKSBVNFPSA-N 0 1 432.568 3.001 40 30 IGEBMN CC(=O)N1CCN([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1 ZINC000306135200 569286642 /nfs/dbraw/zinc/28/66/42/569286642.db2.gz OKQRVGTUIPLKAY-MZKUHISZSA-N 0 1 429.568 3.187 40 30 IGEBMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1 ZINC000000791440 556695190 /nfs/dbraw/zinc/69/51/90/556695190.db2.gz AKSYAXHOPLHVNR-BLVKFPJESA-N 0 1 431.872 3.316 40 30 IGEBMN Cc1n[nH]c(Sc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000409196116 556994445 /nfs/dbraw/zinc/99/44/45/556994445.db2.gz XCJBYPFOYGTUAE-CAOOACKPSA-N 0 1 444.389 3.435 40 30 IGEBMN COc1cc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)nc(OC)n1 ZINC000100374250 557112920 /nfs/dbraw/zinc/11/29/20/557112920.db2.gz HHMQPBVGMXTUKM-KTKRTIGZSA-N 0 1 446.510 3.165 40 30 IGEBMN CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccn3)n[nH]2)c(C#N)c1C ZINC000013566171 557344277 /nfs/dbraw/zinc/34/42/77/557344277.db2.gz LEMTYIGFVUWMJO-UHFFFAOYSA-N 0 1 428.499 3.016 40 30 IGEBMN C=CCN1CCN(C(=O)[C@@H](C)N2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257302867 568922095 /nfs/dbraw/zinc/92/20/95/568922095.db2.gz SESYVLMXNLCXRV-HYBUGGRVSA-N 0 1 432.568 3.001 40 30 IGEBMN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000261364234 568922497 /nfs/dbraw/zinc/92/24/97/568922497.db2.gz KCOAIITWAGHLJR-GOSISDBHSA-O 0 1 440.461 3.010 40 30 IGEBMN COc1ccc([C@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CCN(C)CC2)cc1OC ZINC000023352608 557313640 /nfs/dbraw/zinc/31/36/40/557313640.db2.gz KLVXFOUOZQMEMI-XMMPIXPASA-N 0 1 449.555 3.178 40 30 IGEBMN C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000108973612 569253300 /nfs/dbraw/zinc/25/33/00/569253300.db2.gz IWMXTEULWSYEAA-CPNJWEJPSA-N 0 1 434.448 3.081 40 30 IGEBMN Clc1cccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)c1Cl ZINC000408727304 556157327 /nfs/dbraw/zinc/15/73/27/556157327.db2.gz POACIABGVBHOPM-LPYMAVHISA-N 0 1 436.347 3.451 40 30 IGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408744035 556224544 /nfs/dbraw/zinc/22/45/44/556224544.db2.gz YHEMJSYZDCNSBL-VYXQJKENSA-N 0 1 432.299 3.224 40 30 IGEBMN Cc1ccc(C)c(Cn2c(NN=Cc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000012559318 524111936 /nfs/dbraw/zinc/11/19/36/524111936.db2.gz BSEOCCWJVPWPQN-BHGWPJFGSA-N 0 1 436.903 3.188 40 30 IGEBMN Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1C ZINC000020477868 524912206 /nfs/dbraw/zinc/91/22/06/524912206.db2.gz FAOUEIVZTJPIHN-UHFFFAOYSA-N 0 1 447.528 3.125 40 30 IGEBMN Cc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)C(C)S2)cc1C ZINC000013306116 525625206 /nfs/dbraw/zinc/62/52/06/525625206.db2.gz WKEYRBGBOPZMIF-FPQGOQEYSA-N 0 1 431.539 3.321 40 30 IGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408740878 556213254 /nfs/dbraw/zinc/21/32/54/556213254.db2.gz IVPFFAMPFDUTFY-FRSZACSASA-N 0 1 447.270 3.124 40 30 IGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408744034 556224470 /nfs/dbraw/zinc/22/44/70/556224470.db2.gz YHEMJSYZDCNSBL-IXJMWADBSA-N 0 1 432.299 3.224 40 30 IGEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000001819054 556757942 /nfs/dbraw/zinc/75/79/42/556757942.db2.gz VDFHIHGZGBPMOH-NHDPSOOVSA-N 0 1 428.470 3.441 40 30 IGEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000006196008 557149037 /nfs/dbraw/zinc/14/90/37/557149037.db2.gz GDLQFODUNAWIBP-BLVKFPJESA-N 0 1 431.872 3.403 40 30 IGEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000100162630 568842409 /nfs/dbraw/zinc/84/24/09/568842409.db2.gz CKBGXXAFTSIZQL-OJHRKZRYSA-N 0 1 435.911 3.256 40 30 IGEBMN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019015770 568853195 /nfs/dbraw/zinc/85/31/95/568853195.db2.gz WSGUMZKIPKLZQB-RUZDIDTESA-N 0 1 429.524 3.239 40 30 IGEBMN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000261364235 569315747 /nfs/dbraw/zinc/31/57/47/569315747.db2.gz KCOAIITWAGHLJR-SFHVURJKSA-O 0 1 440.461 3.010 40 30 IGEBMN C#CCOc1ccccc1CN1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1 ZINC000012186619 518333426 /nfs/dbraw/zinc/33/34/26/518333426.db2.gz USELTPCIKGFJQQ-UHFFFAOYSA-N 0 1 435.549 3.011 40 30 IGEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000036613157 520773996 /nfs/dbraw/zinc/77/39/96/520773996.db2.gz KBKUTXNDFUPYCE-HXUWFJFHSA-N 0 1 428.460 3.070 40 30 IGEBMN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000794967 556695524 /nfs/dbraw/zinc/69/55/24/556695524.db2.gz VSCGSRKWCCKZPT-OXQOHEQNSA-N 0 1 427.428 3.297 40 30 IGEBMN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nnc1-c1ccccc1O ZINC000409412265 557104056 /nfs/dbraw/zinc/10/40/56/557104056.db2.gz CXZCYUDDBVYYRZ-UHFFFAOYSA-N 0 1 427.442 3.181 40 30 IGEBMN C=CCOc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000096893033 557838751 /nfs/dbraw/zinc/83/87/51/557838751.db2.gz IYUGIFSPCOPHBL-GDNBJRDFSA-N 0 1 429.270 3.484 40 30 IGEBMN O=C1Nc2ccccc2/C1=N/N=C/c1cc(Cl)cc(I)c1O ZINC000036617125 527090170 /nfs/dbraw/zinc/09/01/70/527090170.db2.gz GWSCTBIOLOUSQV-CNHKJKLMSA-N 0 1 425.613 3.426 40 30 IGEBMN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)c1 ZINC000409128047 556966320 /nfs/dbraw/zinc/96/63/20/556966320.db2.gz RIZCIHLNKWFJKW-ZHZULCJRSA-N 0 1 448.475 3.158 40 30 IGEBMN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000409292445 557050100 /nfs/dbraw/zinc/05/01/00/557050100.db2.gz TVDBWNVCZZLJTK-UHFFFAOYSA-N 0 1 447.245 3.226 40 30 IGEBMN C=C(C)CN(CC)C(=O)c1ccc2c(c1)nc1n(c2=O)CCN(Cc2ccccc2)CC1 ZINC000019526137 568854517 /nfs/dbraw/zinc/85/45/17/568854517.db2.gz YKFUDBDSCGERGK-UHFFFAOYSA-N 0 1 430.552 3.493 40 30 IGEBMN CCCc1cc(=O)[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 ZINC000003947097 569212065 /nfs/dbraw/zinc/21/20/65/569212065.db2.gz REZCGPLLFLJUPV-REZTVBANSA-N 0 1 430.100 3.399 40 30 IGEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408739843 556210963 /nfs/dbraw/zinc/21/09/63/556210963.db2.gz AXTHDYOAISDBAE-CTJICSLTSA-N 0 1 444.310 3.418 40 30 IGEBMN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000794966 556695435 /nfs/dbraw/zinc/69/54/35/556695435.db2.gz VSCGSRKWCCKZPT-UZLBHIALSA-N 0 1 427.428 3.297 40 30 IGEBMN COC(=O)c1ccc(Cl)c(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408762597 556828976 /nfs/dbraw/zinc/82/89/76/556828976.db2.gz LFVXLTARECQQCI-FIEDDBFWSA-N 0 1 429.885 3.201 40 30 IGEBMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O ZINC000015231322 556979560 /nfs/dbraw/zinc/97/95/60/556979560.db2.gz DUGDZHKWYNBPJW-BOPFTXTBSA-N 0 1 426.469 3.490 40 30 IGEBMN C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000409347723 557075828 /nfs/dbraw/zinc/07/58/28/557075828.db2.gz QZIDOIZNLDXMGU-WJDWOHSUSA-N 0 1 430.532 3.315 40 30 IGEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000018142334 557496798 /nfs/dbraw/zinc/49/67/98/557496798.db2.gz GDLQFODUNAWIBP-CWTRNNRKSA-N 0 1 431.872 3.403 40 30 IGEBMN C=CCN1CCN(C(=O)[C@H](C)N2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257302866 568922143 /nfs/dbraw/zinc/92/21/43/568922143.db2.gz SESYVLMXNLCXRV-GBXCKJPGSA-N 0 1 432.568 3.001 40 30 IGEBMN CC(C)[C@@H](CO)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329007649 569583394 /nfs/dbraw/zinc/58/33/94/569583394.db2.gz LMFSDXKTQFLIRO-SECBINFHSA-N 0 1 427.324 3.920 40 30 IGEBMN CC(C)[C@H](CO)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329007655 569583471 /nfs/dbraw/zinc/58/34/71/569583471.db2.gz LMFSDXKTQFLIRO-VIFPVBQESA-N 0 1 427.324 3.920 40 30 IGEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000013306207 523606947 /nfs/dbraw/zinc/60/69/47/523606947.db2.gz VHSKQXBTKVYEPR-YODDIOPGSA-N 0 1 437.930 3.439 40 30 IGEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 ZINC000013451988 526022566 /nfs/dbraw/zinc/02/25/66/526022566.db2.gz HNZKLFLMOJOHQN-QFIPXVFZSA-N 0 1 436.508 3.001 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1I ZINC000408743056 556216039 /nfs/dbraw/zinc/21/60/39/556216039.db2.gz YYVGEMBBPYRLJB-AINDZBIGSA-N 0 1 449.273 3.058 40 30 IGEBMN CN(C)c1nc(=NN=Cc2cc(Br)ccc2O)nc(NCc2ccccc2)[nH]1 ZINC000016186626 556587719 /nfs/dbraw/zinc/58/77/19/556587719.db2.gz XVWJIZNLFZZYHO-WSDLNYQXSA-N 0 1 442.321 3.464 40 30 IGEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)c1 ZINC000000791459 556695251 /nfs/dbraw/zinc/69/52/51/556695251.db2.gz ZNMPFLBQWQKPDA-BLVKFPJESA-N 0 1 431.872 3.316 40 30 IGEBMN CCOc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)C(C)S2)cc1 ZINC000006269454 556830889 /nfs/dbraw/zinc/83/08/89/556830889.db2.gz BCICZDFNYUJICJ-OMBDHMDGSA-N 0 1 447.538 3.103 40 30 IGEBMN CCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000006173059 557147509 /nfs/dbraw/zinc/14/75/09/557147509.db2.gz LZBYWKKPYWOCKQ-LANLRWRYSA-N 0 1 431.539 3.484 40 30 IGEBMN C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c1O ZINC000019291277 568853603 /nfs/dbraw/zinc/85/36/03/568853603.db2.gz UYQSQVAKOUSRIS-XMMPIXPASA-N 0 1 436.531 3.397 40 30 IGEBMN CCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000013306186 521255655 /nfs/dbraw/zinc/25/56/55/521255655.db2.gz LZBYWKKPYWOCKQ-KOMLCTQHSA-N 0 1 431.539 3.484 40 30 IGEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1 ZINC000013451983 526022781 /nfs/dbraw/zinc/02/27/81/526022781.db2.gz HNZKLFLMOJOHQN-JOCHJYFZSA-N 0 1 436.508 3.001 40 30 IGEBMN O=C1c2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1cccnc1 ZINC000036589708 527122410 /nfs/dbraw/zinc/12/24/10/527122410.db2.gz OPHZVWIREZHWFL-DRGWQHHFSA-N 0 1 441.487 3.184 40 30 IGEBMN CN1CCN(c2ccc([N+](=O)[O-])c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2)CC1 ZINC000409036709 556928754 /nfs/dbraw/zinc/92/87/54/556928754.db2.gz LQGMGVOVJNHDHW-AQHIEDMUSA-N 0 1 431.312 3.061 40 30 IGEBMN C=CCN1CCN(C(=O)c2ccn[nH]2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558288 568854623 /nfs/dbraw/zinc/85/46/23/568854623.db2.gz HEFLILUNZXJLEV-QFIPXVFZSA-N 0 1 444.535 3.415 40 30 IGEBMN C[C@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(F)cc2)C[C@H](C)O1 ZINC000035829950 524674844 /nfs/dbraw/zinc/67/48/44/524674844.db2.gz SZHYPULPFJGEHA-AUSJPIAWSA-N 0 1 440.500 3.421 40 30 IGEBMN Cc1ccc(NC(=[NH2+])Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)c(C)c1 ZINC000020477910 524912452 /nfs/dbraw/zinc/91/24/52/524912452.db2.gz NGQWSTQHSMJENJ-UHFFFAOYSA-N 0 1 447.528 3.125 40 30 IGEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OC)c1O ZINC000009056454 555507724 /nfs/dbraw/zinc/50/77/24/555507724.db2.gz LZXHDGITASCTMV-WOJGMQOQSA-N 0 1 438.505 3.359 40 30 IGEBMN Brc1ccc(N=c2nc3[nH]onc-3nc2N=NC=CCc2ccccc2)cc1 ZINC000408721260 556148436 /nfs/dbraw/zinc/14/84/36/556148436.db2.gz NRXIPDNLIUHOCF-LGCJVJRSSA-N 0 1 436.273 3.474 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1I ZINC000408743058 556215979 /nfs/dbraw/zinc/21/59/79/556215979.db2.gz YYVGEMBBPYRLJB-NJDFMEINSA-N 0 1 449.273 3.058 40 30 IGEBMN CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408743147 556216088 /nfs/dbraw/zinc/21/60/88/556216088.db2.gz ZMBCYKSALBBQPJ-MNUWJXFPSA-N 0 1 429.523 3.308 40 30 IGEBMN COC(=O)c1cc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl ZINC000408767557 556829985 /nfs/dbraw/zinc/82/99/85/556829985.db2.gz YLXZREQHSSLWAW-GRKWUUPQSA-N 0 1 429.885 3.201 40 30 IGEBMN COC(=O)c1cc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1Cl ZINC000408767558 556830266 /nfs/dbraw/zinc/83/02/66/556830266.db2.gz YLXZREQHSSLWAW-ISXXMWLLSA-N 0 1 429.885 3.201 40 30 IGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O ZINC000409214632 557009218 /nfs/dbraw/zinc/00/92/18/557009218.db2.gz WOVIYFOPZNCCBO-PTNGSMBKSA-N 0 1 428.828 3.425 40 30 IGEBMN C#CCN(CC(C)C)C(=O)c1ccc2c(c1)nc1n(c2=O)CCN(Cc2ccccc2)CC1 ZINC000019447053 568853990 /nfs/dbraw/zinc/85/39/90/568853990.db2.gz WTKRFIBWADDOJN-UHFFFAOYSA-N 0 1 442.563 3.186 40 30 IGEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000107905678 569251642 /nfs/dbraw/zinc/25/16/42/569251642.db2.gz AJOKYCNXADYHKG-XMHGGMMESA-N 0 1 434.517 3.491 40 30 IGEBMN COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C#N ZINC000408918242 569286644 /nfs/dbraw/zinc/28/66/44/569286644.db2.gz HXRLWVNQTRNBLI-VIZOYTHASA-N 0 1 428.242 3.089 40 30 IGEBMN C[C@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)C[C@H](C)O1 ZINC000009065629 569293377 /nfs/dbraw/zinc/29/33/77/569293377.db2.gz CSGMGQHZWLTNJH-CMKODMSKSA-N 0 1 429.524 3.209 40 30 IGEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742183 556215613 /nfs/dbraw/zinc/21/56/13/556215613.db2.gz PZWFRXIHDXAHPP-BTZNOAQDSA-N 0 1 445.342 3.282 40 30 IGEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408743076 556216013 /nfs/dbraw/zinc/21/60/13/556216013.db2.gz UMQOOUOFPZAZHU-PPAWOMOGSA-N 0 1 444.310 3.418 40 30 IGEBMN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019015771 568852769 /nfs/dbraw/zinc/85/27/69/568852769.db2.gz WSGUMZKIPKLZQB-VWLOTQADSA-N 0 1 429.524 3.239 40 30 IGEBMN C=CCN(Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043119705 518784264 /nfs/dbraw/zinc/78/42/64/518784264.db2.gz FZMWGFNRTRITGY-NRFANRHFSA-N 0 1 429.427 3.041 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408739613 556210643 /nfs/dbraw/zinc/21/06/43/556210643.db2.gz DBMPODBICPTHAF-FVOVHSBVSA-N 0 1 449.273 3.058 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408742025 556215584 /nfs/dbraw/zinc/21/55/84/556215584.db2.gz UJFSNAAJBRCHJU-FVOVHSBVSA-N 0 1 449.273 3.058 40 30 IGEBMN Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cnc(N(C)C)nc3)CC2)n1 ZINC000585294915 568633122 /nfs/dbraw/zinc/63/31/22/568633122.db2.gz LKTCWMXZBCTGAH-UHFFFAOYSA-N 0 1 429.532 3.031 40 30 IGEBMN CCOc1cccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1 ZINC000107920550 569251686 /nfs/dbraw/zinc/25/16/86/569251686.db2.gz UYFCVVITMLLLEG-XDHOZWIPSA-N 0 1 430.489 3.395 40 30 IGEBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408742088 556215609 /nfs/dbraw/zinc/21/56/09/556215609.db2.gz PCVRXUDKXNXUIE-NPNVKNKFSA-N 0 1 432.299 3.224 40 30 IGEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408759434 556686970 /nfs/dbraw/zinc/68/69/70/556686970.db2.gz DZJSLUHJUKSITP-GRKWUUPQSA-N 0 1 429.885 3.201 40 30 IGEBMN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O ZINC000409137554 556970146 /nfs/dbraw/zinc/97/01/46/556970146.db2.gz VVTLEGPEIBYMBI-XDJHFCHBSA-N 0 1 448.475 3.158 40 30 IGEBMN Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N\[O-])c3ccc(F)cc3F)CC1)CCCC2 ZINC000100071556 557227201 /nfs/dbraw/zinc/22/72/01/557227201.db2.gz BRCINVRBDDVLDW-HPNDGRJYSA-N 0 1 430.499 3.299 40 30 in-vitro IGEBMN C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692548 556095744 /nfs/dbraw/zinc/09/57/44/556095744.db2.gz PACMOGRDZXFUFN-NTEUORMPSA-N 0 1 449.301 3.427 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408742027 556215654 /nfs/dbraw/zinc/21/56/54/556215654.db2.gz UJFSNAAJBRCHJU-LEBHLANCSA-N 0 1 449.273 3.058 40 30 IGEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000006271530 556830871 /nfs/dbraw/zinc/83/08/71/556830871.db2.gz VHSKQXBTKVYEPR-MBTVCVBTSA-N 0 1 437.930 3.439 40 30 IGEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)cc1OC ZINC000006283185 556831585 /nfs/dbraw/zinc/83/15/85/556831585.db2.gz LGGSEHVURWPJQZ-CWTRNNRKSA-N 0 1 431.872 3.316 40 30 IGEBMN CCOc1ccc(NC(=[NH+]C)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000100567276 557115154 /nfs/dbraw/zinc/11/51/54/557115154.db2.gz KFDSDNHIFORTEB-KRWDZBQOSA-N 0 1 427.482 3.056 40 30 IGEBMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccccc1C#N ZINC000409040179 569286797 /nfs/dbraw/zinc/28/67/97/569286797.db2.gz FURSTDQHQVBPSH-LZYBPNLTSA-N 0 1 442.269 3.479 40 30 IGEBMN COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)c(O)c1 ZINC000012490978 523536335 /nfs/dbraw/zinc/53/63/35/523536335.db2.gz HOIZBPWQXUCYHW-VAWYXSNFSA-N 0 1 440.496 3.210 40 30 IGEBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740506 556212565 /nfs/dbraw/zinc/21/25/65/556212565.db2.gz GOJCAKXTXAZARA-RSFOSLOZSA-N 0 1 429.885 3.283 40 30 IGEBMN CCOC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742934 556216064 /nfs/dbraw/zinc/21/60/64/556216064.db2.gz UHHLSURNIGDXPK-CNPYVQQSSA-N 0 1 429.885 3.283 40 30 IGEBMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)cc1OC ZINC000000791425 556695237 /nfs/dbraw/zinc/69/52/37/556695237.db2.gz LGGSEHVURWPJQZ-BLVKFPJESA-N 0 1 431.872 3.316 40 30 IGEBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N ZINC000408986768 556909633 /nfs/dbraw/zinc/90/96/33/556909633.db2.gz DNDTXQRJEXLLEW-LDADJPATSA-N 0 1 435.505 3.436 40 30 IGEBMN C=CCN1CCN(C(=O)c2ccn[nH]2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O ZINC000019558285 568854487 /nfs/dbraw/zinc/85/44/87/568854487.db2.gz HEFLILUNZXJLEV-JOCHJYFZSA-N 0 1 444.535 3.415 40 30 IGEBMN Oc1c(Cl)cc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000254871819 569209367 /nfs/dbraw/zinc/20/93/67/569209367.db2.gz BFQFMABDPKBSAY-UHFFFAOYSA-N 0 1 430.665 3.020 40 30 IGEBMN CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC)S3)c2)cc1 ZINC000012488425 521214178 /nfs/dbraw/zinc/21/41/78/521214178.db2.gz CGIBIKYKNGYDOH-LANLRWRYSA-N 0 1 447.538 3.185 40 30 IGEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408739845 556211031 /nfs/dbraw/zinc/21/10/31/556211031.db2.gz AXTHDYOAISDBAE-PPAWOMOGSA-N 0 1 444.310 3.418 40 30 IGEBMN CCOc1ccc(NC(=[NH+]C)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008396188 556841088 /nfs/dbraw/zinc/84/10/88/556841088.db2.gz KFDSDNHIFORTEB-QGZVFWFLSA-N 0 1 427.482 3.056 40 30 IGEBMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000408919103 556891402 /nfs/dbraw/zinc/89/14/02/556891402.db2.gz SRLHNVCDQTYJMH-BOPFTXTBSA-N 0 1 426.469 3.403 40 30 IGEBMN Cc1ccc(N2NC(=O)/C(=C/c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)C2=O)cc1C ZINC000105369824 568909097 /nfs/dbraw/zinc/90/90/97/568909097.db2.gz KPQVLXHRHFWXBB-WQRHYEAKSA-N 0 1 437.459 3.039 40 30 IGEBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740504 556212648 /nfs/dbraw/zinc/21/26/48/556212648.db2.gz GOJCAKXTXAZARA-CNPYVQQSSA-N 0 1 429.885 3.283 40 30 IGEBMN Cc1cc(C)n(-c2nncn2/N=C/c2cc(Br)cc(Br)c2O)n1 ZINC000016283388 556596950 /nfs/dbraw/zinc/59/69/50/556596950.db2.gz JZPKVYGXXHOQGV-NGYBGAFCSA-N 0 1 440.099 3.193 40 30 IGEBMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)cc1OC ZINC000000791420 556695244 /nfs/dbraw/zinc/69/52/44/556695244.db2.gz LGGSEHVURWPJQZ-BUXKBTBVSA-N 0 1 431.872 3.316 40 30 IGEBMN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000006239339 556830618 /nfs/dbraw/zinc/83/06/18/556830618.db2.gz VSCGSRKWCCKZPT-JXFKEZNVSA-N 0 1 427.428 3.297 40 30 IGEBMN COc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740843 556213060 /nfs/dbraw/zinc/21/30/60/556213060.db2.gz IMWUFRIXZUQHOG-IXJMWADBSA-N 0 1 432.299 3.224 40 30 IGEBMN CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408743151 556216071 /nfs/dbraw/zinc/21/60/71/556216071.db2.gz ZMBCYKSALBBQPJ-YVJZOELXSA-N 0 1 429.523 3.308 40 30 IGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000408744203 556224564 /nfs/dbraw/zinc/22/45/64/556224564.db2.gz ZBPGFSWEDUDJLO-MRGVZLDZSA-N 0 1 447.270 3.124 40 30 IGEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)c1 ZINC000000791452 556695183 /nfs/dbraw/zinc/69/51/83/556695183.db2.gz ZNMPFLBQWQKPDA-BUXKBTBVSA-N 0 1 431.872 3.316 40 30 IGEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c2ccccc21 ZINC000409121173 556961533 /nfs/dbraw/zinc/96/15/33/556961533.db2.gz WUORQRNVZPJCMO-LDADJPATSA-N 0 1 445.500 3.123 40 30 IGEBMN C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000014944805 557126828 /nfs/dbraw/zinc/12/68/28/557126828.db2.gz GJGMEQXVOWSZFX-YCFYUYSTSA-N 0 1 447.922 3.352 40 30 IGEBMN C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+][N-]c1nn[nH]n1 ZINC000108925559 569262508 /nfs/dbraw/zinc/26/25/08/569262508.db2.gz LBYWWIAYPJLGJE-HLACBESGSA-N 0 1 427.513 3.312 40 30 IGEBMN C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+]Nc1nnn[n-]1 ZINC000108925559 569262509 /nfs/dbraw/zinc/26/25/09/569262509.db2.gz LBYWWIAYPJLGJE-HLACBESGSA-N 0 1 427.513 3.312 40 30 IGEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)ccc1O ZINC000000791521 556695230 /nfs/dbraw/zinc/69/52/30/556695230.db2.gz GDLQFODUNAWIBP-HXPMCKFVSA-N 0 1 431.872 3.403 40 30 IGEBMN COc1ccc([C@@H]2C(C)=Nc3ccccc3NC2=NC(=O)CN2CCN(C)CC2)cc1OC ZINC000023352606 557313709 /nfs/dbraw/zinc/31/37/09/557313709.db2.gz KLVXFOUOZQMEMI-DEOSSOPVSA-N 0 1 449.555 3.178 40 30 IGEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)c(OC)c1 ZINC000018141608 557496805 /nfs/dbraw/zinc/49/68/05/557496805.db2.gz AKSYAXHOPLHVNR-HXPMCKFVSA-N 0 1 431.872 3.316 40 30 IGEBMN CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC)S3)c2)cc1 ZINC000012488415 521213799 /nfs/dbraw/zinc/21/37/99/521213799.db2.gz CGIBIKYKNGYDOH-KOMLCTQHSA-N 0 1 447.538 3.185 40 30 IGEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)c(OC)c1 ZINC000006283187 556831527 /nfs/dbraw/zinc/83/15/27/556831527.db2.gz AKSYAXHOPLHVNR-CWTRNNRKSA-N 0 1 431.872 3.316 40 30 IGEBMN CC(=O)N1CCN([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1 ZINC000306135201 569286656 /nfs/dbraw/zinc/28/66/56/569286656.db2.gz OKQRVGTUIPLKAY-RMTZWNOUSA-N 0 1 429.568 3.187 40 30 IGEBMN CCOc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)C(C)S2)cc1 ZINC000013306198 521214546 /nfs/dbraw/zinc/21/45/46/521214546.db2.gz BCICZDFNYUJICJ-STCDJXRXSA-N 0 1 447.538 3.103 40 30 IGEBMN Cn1c2nc(NN=Cc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000012558751 527120446 /nfs/dbraw/zinc/12/04/46/527120446.db2.gz UHOSJKVVHBMFEV-ZVHZXABRSA-N 0 1 436.903 3.156 40 30 IGEBMN CCOC(=O)N=C([N-]C(=O)OCC)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000005759141 556064854 /nfs/dbraw/zinc/06/48/54/556064854.db2.gz HGFSJSJUJARTGZ-UHFFFAOYSA-N 0 1 433.896 3.269 40 30 IGEBMN Oc1c(Br)cc(Br)cc1/C=N/N1CCN(c2ccccn2)CC1 ZINC000016545951 556614579 /nfs/dbraw/zinc/61/45/79/556614579.db2.gz GQUBHDVJKHUPEH-RGVLZGJSSA-N 0 1 440.139 3.468 40 30 IGEBMN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408809532 556861826 /nfs/dbraw/zinc/86/18/26/556861826.db2.gz GZTXLNWOMOYDHF-FOWTUZBSSA-N 0 1 441.306 3.292 40 30 IGEBMN COCCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409033647 556927715 /nfs/dbraw/zinc/92/77/15/556927715.db2.gz FYBOQZZFQVTSLQ-UHFFFAOYSA-N 0 1 442.468 3.369 40 30 IGEBMN CCOc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1 ZINC000409379061 557094306 /nfs/dbraw/zinc/09/43/06/557094306.db2.gz UXWLFDUQPLFGLR-CPNJWEJPSA-N 0 1 430.489 3.395 40 30 IGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408739614 556210663 /nfs/dbraw/zinc/21/06/63/556210663.db2.gz DBMPODBICPTHAF-LEBHLANCSA-N 0 1 449.273 3.058 40 30 IGEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742186 556215700 /nfs/dbraw/zinc/21/57/00/556215700.db2.gz PZWFRXIHDXAHPP-XYHOIZSOSA-N 0 1 445.342 3.282 40 30 IGEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)ccc1O ZINC000000791513 556695143 /nfs/dbraw/zinc/69/51/43/556695143.db2.gz GDLQFODUNAWIBP-BUXKBTBVSA-N 0 1 431.872 3.403 40 30 IGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1cccc(Cl)c1 ZINC000409072796 556946284 /nfs/dbraw/zinc/94/62/84/556946284.db2.gz DPJVESQQJGLUOT-UHFFFAOYSA-N 0 1 426.856 3.406 40 30 IGEBMN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O ZINC000409302174 557055770 /nfs/dbraw/zinc/05/57/70/557055770.db2.gz FMGLIHSEWSLKGV-UHFFFAOYSA-N 0 1 447.245 3.362 40 30 IGEBMN C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c1O ZINC000019291276 568853723 /nfs/dbraw/zinc/85/37/23/568853723.db2.gz UYQSQVAKOUSRIS-DEOSSOPVSA-N 0 1 436.531 3.397 40 30 IGEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000035023413 524976799 /nfs/dbraw/zinc/97/67/99/524976799.db2.gz DAOSJZIPIYEFIR-DVXDUOKCSA-N 0 1 435.476 3.473 40 30 IGEBMN CCN(CC)S(=O)(=O)c1cc(N=NC(C(C)=O)C(=O)OCc2ccccc2)ccc1C ZINC000009662279 569297641 /nfs/dbraw/zinc/29/76/41/569297641.db2.gz GNLAVDSCRTWWOV-FLFQWRMESA-N 0 1 445.541 3.126 40 30 IGEBMN C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]1[C@H]1CCCN12 ZINC000012363554 518878848 /nfs/dbraw/zinc/87/88/48/518878848.db2.gz GJGMEQXVOWSZFX-QTDDQOEGSA-N 0 1 447.922 3.352 40 30 IGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000408744200 556224592 /nfs/dbraw/zinc/22/45/92/556224592.db2.gz ZBPGFSWEDUDJLO-FRSZACSASA-N 0 1 447.270 3.124 40 30 IGEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H](C)O)c1 ZINC000006283184 556831627 /nfs/dbraw/zinc/83/16/27/556831627.db2.gz ZNMPFLBQWQKPDA-CWTRNNRKSA-N 0 1 431.872 3.316 40 30 IGEBMN COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O ZINC000409126922 556965613 /nfs/dbraw/zinc/96/56/13/556965613.db2.gz PSELQDXXRMVUJX-ZSOIEALJSA-N 0 1 433.829 3.363 40 30 IGEBMN C=CCN1c2ccccc2[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000015276064 568754272 /nfs/dbraw/zinc/75/42/72/568754272.db2.gz AAPFVZOGMOQGDV-XUTUTRJZSA-N 0 1 443.547 3.234 40 30 IGEBMN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000017884952 557495146 /nfs/dbraw/zinc/49/51/46/557495146.db2.gz VSCGSRKWCCKZPT-OXJNMPFZSA-N 0 1 427.428 3.297 40 30 IGEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000028627990 524976402 /nfs/dbraw/zinc/97/64/02/524976402.db2.gz DAOSJZIPIYEFIR-OSGPJOMKSA-N 0 1 435.476 3.473 40 30 IGEBMN Cc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)C(C)S2)cc1C ZINC000013306120 525625319 /nfs/dbraw/zinc/62/53/19/525625319.db2.gz WKEYRBGBOPZMIF-UGVMZYNRSA-N 0 1 431.539 3.321 40 30 IGEBMN Cc1nc2n(c(=O)c1CC[NH+]1CCC(/C(=N/[O-])c3ccc(F)cc3F)CC1)CCCC2 ZINC000022066454 527182500 /nfs/dbraw/zinc/18/25/00/527182500.db2.gz BRCINVRBDDVLDW-QYQHSDTDSA-N 0 1 430.499 3.299 40 30 in-vitro IGEBMN C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br ZINC000408875356 556876138 /nfs/dbraw/zinc/87/61/38/556876138.db2.gz DTJQFGRMNXOKGM-PTNGSMBKSA-N 0 1 441.306 3.292 40 30 IGEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccccc1Cl ZINC000409064174 556940963 /nfs/dbraw/zinc/94/09/63/556940963.db2.gz CHAWYYWWRNFQSI-UHFFFAOYSA-N 0 1 426.856 3.406 40 30 IGEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000015319956 568758190 /nfs/dbraw/zinc/75/81/90/568758190.db2.gz CKBGXXAFTSIZQL-ULYLSQCDSA-N 0 1 435.911 3.256 40 30 IGEBMN C=CCOc1ccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC ZINC000032099501 568865926 /nfs/dbraw/zinc/86/59/26/568865926.db2.gz HQEQWISLJSLFDA-YBEGLDIGSA-N 0 1 429.270 3.484 40 30 IGEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+][N-]c1nn[nH]n1 ZINC000108925555 569262487 /nfs/dbraw/zinc/26/24/87/569262487.db2.gz LBYWWIAYPJLGJE-ZMMWMTRVSA-N 0 1 427.513 3.312 40 30 IGEBMN C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=[NH+]Nc1nnn[n-]1 ZINC000108925555 569262488 /nfs/dbraw/zinc/26/24/88/569262488.db2.gz LBYWWIAYPJLGJE-ZMMWMTRVSA-N 0 1 427.513 3.312 40 30 IGEBMN CC(=O)N1CCN([C@@H]2CC[C@@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@H]3C2)CC1 ZINC000306135202 569286515 /nfs/dbraw/zinc/28/65/15/569286515.db2.gz OKQRVGTUIPLKAY-USZFVNFHSA-N 0 1 429.568 3.187 40 30 IGEBMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409000558 569286780 /nfs/dbraw/zinc/28/67/80/569286780.db2.gz TYEMKLIGHQDPGZ-UHFFFAOYSA-N 0 1 440.459 3.294 40 30 IGEBMN C=CCN(Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043119700 518783394 /nfs/dbraw/zinc/78/33/94/518783394.db2.gz FZMWGFNRTRITGY-OAQYLSRUSA-N 0 1 429.427 3.041 40 30 IGEBMN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692131 556094562 /nfs/dbraw/zinc/09/45/62/556094562.db2.gz DZPMNRZWTDHMON-NTEUORMPSA-N 0 1 449.301 3.427 40 30 IGEBMN COc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740845 556212903 /nfs/dbraw/zinc/21/29/03/556212903.db2.gz IMWUFRIXZUQHOG-VYXQJKENSA-N 0 1 432.299 3.224 40 30 IGEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCC(=O)N1CCOCC1 ZINC000409014518 556920435 /nfs/dbraw/zinc/92/04/35/556920435.db2.gz PZOFBKYUKRGUMQ-UCQKPKSFSA-N 0 1 440.525 3.379 40 30 IGEBMN CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 ZINC000409014518 556920439 /nfs/dbraw/zinc/92/04/39/556920439.db2.gz PZOFBKYUKRGUMQ-UCQKPKSFSA-N 0 1 440.525 3.379 40 30 IGEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1 ZINC000409130172 556967560 /nfs/dbraw/zinc/96/75/60/556967560.db2.gz LXXROFDAGBBBTB-XSFVSMFZSA-N 0 1 448.475 3.158 40 30 IGEBMN C=CCN1CCN(C(=O)[C@H](C)N2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000257302868 568922034 /nfs/dbraw/zinc/92/20/34/568922034.db2.gz SESYVLMXNLCXRV-RDPSFJRHSA-N 0 1 432.568 3.001 40 30 IGEBMN COC(=O)c1ccc(Cl)c(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408762598 556828916 /nfs/dbraw/zinc/82/89/16/556828916.db2.gz LFVXLTARECQQCI-ISNLTARASA-N 0 1 429.885 3.201 40 30 IGEBMN C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408873611 556875522 /nfs/dbraw/zinc/87/55/22/556875522.db2.gz TUDNWMZASQBIMN-GDNBJRDFSA-N 0 1 426.881 3.192 40 30 IGEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000028627995 569217498 /nfs/dbraw/zinc/21/74/98/569217498.db2.gz DAOSJZIPIYEFIR-BPSNYSSFSA-N 0 1 435.476 3.473 40 30 IGEBMN COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1 ZINC000012490967 523535660 /nfs/dbraw/zinc/53/56/60/523535660.db2.gz LLHNTMGCPULCEF-CMDGGOBGSA-N 0 1 444.553 3.392 40 30 IGEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OC ZINC000409009123 556917496 /nfs/dbraw/zinc/91/74/96/556917496.db2.gz BOCIUKTVKQDJKE-LDADJPATSA-N 0 1 438.505 3.272 40 30 IGEBMN C=CCN1c2ccccc2[C@@]2(N[C@@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000100118983 568841391 /nfs/dbraw/zinc/84/13/91/568841391.db2.gz AAPFVZOGMOQGDV-IQZMFCRQSA-N 0 1 443.547 3.234 40 30 IGEBMN COc1ccc(OC)c2c1[C@H]1C(=O)C=C[C@@]23[C@H]2Cc4ccc(OC)c(OC)c4[C@@]13CCN2C ZINC000001699864 555709924 /nfs/dbraw/zinc/70/99/24/555709924.db2.gz DQTBOURYFPQWFJ-YVAZPRMJSA-N 0 1 447.531 3.393 40 30 IGEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408740879 556213225 /nfs/dbraw/zinc/21/32/25/556213225.db2.gz IVPFFAMPFDUTFY-MRGVZLDZSA-N 0 1 447.270 3.124 40 30 IGEBMN CCOC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742936 556216030 /nfs/dbraw/zinc/21/60/30/556216030.db2.gz UHHLSURNIGDXPK-RSFOSLOZSA-N 0 1 429.885 3.283 40 30 IGEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408743074 556216162 /nfs/dbraw/zinc/21/61/62/556216162.db2.gz UMQOOUOFPZAZHU-CTJICSLTSA-N 0 1 444.310 3.418 40 30 IGEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408759435 556686967 /nfs/dbraw/zinc/68/69/67/556686967.db2.gz DZJSLUHJUKSITP-ISXXMWLLSA-N 0 1 429.885 3.201 40 30 IGEBMN COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC#N ZINC000409338928 557074101 /nfs/dbraw/zinc/07/41/01/557074101.db2.gz CFQNBAAJJBWYBT-GDNBJRDFSA-N 0 1 431.520 3.205 40 30 IGEBMN CC(=O)N1CCN([C@@H]2CC[C@]3(c4ccccc4)CCN(c4ccc(C#N)cn4)[C@@H]3C2)CC1 ZINC000306135199 569286660 /nfs/dbraw/zinc/28/66/60/569286660.db2.gz OKQRVGTUIPLKAY-DGWZTRNLSA-N 0 1 429.568 3.187 40 30 IGEBMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H](C)O)c(OC)c1 ZINC000008926957 556852497 /nfs/dbraw/zinc/85/24/97/556852497.db2.gz AKSYAXHOPLHVNR-BUXKBTBVSA-N 0 1 431.872 3.316 40 30 IGEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1OC ZINC000409166350 556982216 /nfs/dbraw/zinc/98/22/16/556982216.db2.gz FCINIQYQUYVBMW-FOWTUZBSSA-N 0 1 438.505 3.272 40 30 IGEBMN CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)S2)cc1 ZINC000015932044 556986106 /nfs/dbraw/zinc/98/61/06/556986106.db2.gz NKDGIMCAGDYADT-MHWRWJLKSA-N 0 1 443.437 3.377 40 30 IGEBMN CCN(CC)S(=O)(=O)c1cc(N=NC(C(C)=O)C(=O)OCc2ccccc2)ccc1C ZINC000102949508 557310709 /nfs/dbraw/zinc/31/07/09/557310709.db2.gz GNLAVDSCRTWWOV-DARPEHSRSA-N 0 1 445.541 3.126 40 30 IGEBMN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000108043135 569252229 /nfs/dbraw/zinc/25/22/29/569252229.db2.gz JVLMHHPYXRHVCT-OQLLNIDSSA-N 0 1 428.828 3.006 40 30 IGEBMN CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccccc1C#N ZINC000409041882 569286867 /nfs/dbraw/zinc/28/68/67/569286867.db2.gz KMRZKAOJXSTAPT-FRKPEAEDSA-N 0 1 442.269 3.479 40 30 IGEBMN