smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)C1=O ZINC000014886332 518601709 /nfs/dbraw/zinc/60/17/09/518601709.db2.gz HAOBEQKQFCTUFF-QFIPXVFZSA-N 0 0 419.472 3.023 10 30 HGEERN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000087493230 559062013 /nfs/dbraw/zinc/06/20/13/559062013.db2.gz IGYYPGYPIFEQCO-FTTYBDNHSA-N 0 0 400.515 3.404 10 30 HGEERN Cn1cc([C@H]2[C@H](CNC(=O)Cc3cccc([N+](=O)[O-])c3)CC(=O)N2C(C)(C)C)cn1 ZINC000328604491 569417541 /nfs/dbraw/zinc/41/75/41/569417541.db2.gz KESYOFRTBGYNGM-MGPUTAFESA-N 0 0 413.478 3.216 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2c[nH]c(C)n2)C1 ZINC000328606269 569418394 /nfs/dbraw/zinc/41/83/94/569418394.db2.gz QWLRYYAOLIPVOP-MRXNPFEDSA-N 0 0 406.490 3.248 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O ZINC000100772345 571815603 /nfs/dbraw/zinc/81/56/03/571815603.db2.gz IYFATESGLOUGBX-WAGURGNTSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(F)cc3)S2)cc1 ZINC000033666515 524611457 /nfs/dbraw/zinc/61/14/57/524611457.db2.gz IQPRYPQVZGUFGR-SAMUYDCASA-N 0 0 414.462 3.175 10 30 HGEERN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C31CC1 ZINC000002915946 557426563 /nfs/dbraw/zinc/42/65/63/557426563.db2.gz VUCKIMOXUOPIOH-HFVVASTPSA-N 0 0 403.394 3.386 10 30 HGEERN COc1ccc(C2=NC(C(=O)c3ccc(Br)cc3)=CON2)cc1OC ZINC000005670903 557667610 /nfs/dbraw/zinc/66/76/10/557667610.db2.gz MGKBVPSSWSYRNS-UHFFFAOYSA-N 0 0 403.232 3.472 10 30 HGEERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000118912713 559205127 /nfs/dbraw/zinc/20/51/27/559205127.db2.gz JKQQZJHNUVDHKP-WBIUVFFSSA-N 0 0 406.494 3.472 10 30 HGEERN COCCNC(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 ZINC000328605620 569418146 /nfs/dbraw/zinc/41/81/46/569418146.db2.gz OEOLILFHWRNXSF-ZDUSSCGKSA-N 0 0 419.551 3.135 10 30 HGEERN COCCn1cc([C@H]2OCC[C@@H]2C(=O)NCc2ccc(-c3nc(C)no3)cc2)cn1 ZINC000328606924 569418780 /nfs/dbraw/zinc/41/87/80/569418780.db2.gz TYVBXIBCLITCJP-RBUKOAKNSA-N 0 0 411.462 3.122 10 30 HGEERN C=CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)N[C@@H](C)CC)CC3)ccc21 ZINC000021939031 519282481 /nfs/dbraw/zinc/28/24/81/519282481.db2.gz MFQCMSSBRHHRMI-KRWDZBQOSA-N 0 0 418.563 3.032 10 30 HGEERN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\Cc1ccc2c(c1)OCO2 ZINC000033663850 521521001 /nfs/dbraw/zinc/52/10/01/521521001.db2.gz PSBSCKAOJQNEBM-ZREAOVPFSA-N 0 0 411.483 3.264 10 30 HGEERN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc(F)c2)c1=O ZINC000034694054 519157736 /nfs/dbraw/zinc/15/77/36/519157736.db2.gz RWVPREIGUGTODU-UHFFFAOYSA-N 0 0 412.371 3.001 10 30 HGEERN CCCCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020583380 520703507 /nfs/dbraw/zinc/70/35/07/520703507.db2.gz FELJFKUNVVIVOX-QHCPKHFHSA-N 0 0 410.470 3.064 10 30 HGEERN COc1cc(/C=C\C(=O)c2sc(N3CCOCC3)nc2C)cc(OC)c1OC ZINC000033380875 521983493 /nfs/dbraw/zinc/98/34/93/521983493.db2.gz XQHPOQHJVLAZKA-WAYWQWQTSA-N 0 0 404.488 3.210 10 30 HGEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000020028920 558323383 /nfs/dbraw/zinc/32/33/83/558323383.db2.gz YGGBAFNELBVTAM-SDDDUWNISA-N 0 0 401.434 3.002 10 30 HGEERN CS(=O)(=O)OCC/C=C1/c2ccccc2C[C@@H](OS(C)(=O)=O)c2ccccc21 ZINC000072399662 569384189 /nfs/dbraw/zinc/38/41/89/569384189.db2.gz CASBIBCXQBTFCK-MJLBXUHQSA-N 0 0 422.524 3.058 10 30 in-vitro HGEERN CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccccc1 ZINC000033794848 520394773 /nfs/dbraw/zinc/39/47/73/520394773.db2.gz IFWDSTZBUDTSIG-HKWRFOASSA-N 0 0 402.867 3.397 10 30 HGEERN COc1cc(/C=N/NC(N)=S)ccc1OCCOc1ccc(Br)cc1 ZINC000020228614 521990768 /nfs/dbraw/zinc/99/07/68/521990768.db2.gz BJQQAZFOAXAEJE-RGVLZGJSSA-N 0 0 424.320 3.083 10 30 HGEERN COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13 ZINC000022114710 523945431 /nfs/dbraw/zinc/94/54/31/523945431.db2.gz JUKPWJGBANNWMW-ASKHZCCRSA-N 0 0 414.498 3.125 10 30 in-vitro HGEERN N#Cc1c(I)n(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000089203658 526526799 /nfs/dbraw/zinc/52/67/99/526526799.db2.gz DTYROZFLIUFSES-UHFFFAOYSA-N 0 0 408.220 3.355 10 30 HGEERN CC(C)(C)NC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000005901140 557679950 /nfs/dbraw/zinc/67/99/50/557679950.db2.gz CQRNYAIWJLXGCJ-CAOOACKPSA-N 0 0 411.329 3.020 10 30 HGEERN COc1cc(C(C)=NNC(=N)c2nonc2N)ccc1OCc1ccccc1Cl ZINC000017090130 558818758 /nfs/dbraw/zinc/81/87/58/558818758.db2.gz YLWIOKLFKUMCBF-FOKLQQMPSA-N 0 0 414.853 3.022 10 30 HGEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1cccc(-n2cnnc2C)c1 ZINC000328604409 569417313 /nfs/dbraw/zinc/41/73/13/569417313.db2.gz JOZSAYREUKMVEA-ICSRJNTNSA-N 0 0 410.478 3.175 10 30 HGEERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(C([O-])=[NH+]CC(C)(C)c2cccs2)C1 ZINC000328604813 569417662 /nfs/dbraw/zinc/41/76/62/569417662.db2.gz LDFDCUHCAJSOKS-CQSZACIVSA-N 0 0 403.552 3.244 10 30 HGEERN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102904998 526953629 /nfs/dbraw/zinc/95/36/29/526953629.db2.gz FSPZHJTZIKJIHD-CKXBDKALSA-N 0 0 408.410 3.196 10 30 HGEERN CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2ccccc2O)[nH]1 ZINC000006048642 557685460 /nfs/dbraw/zinc/68/54/60/557685460.db2.gz NYUZQNFGTBAEIW-RGVLZGJSSA-N 0 0 412.475 3.086 10 30 HGEERN CCOc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccccn3)[nH]2)cc1 ZINC000020176199 558343873 /nfs/dbraw/zinc/34/38/73/558343873.db2.gz PTEIWFDJWHDKOM-FYJGNVAPSA-N 0 0 411.491 3.165 10 30 HGEERN C#CCOC(=O)N1CCC(c2nc(C(=O)Nc3ccc4c[nH]nc4c3)cs2)CC1 ZINC000033613247 518295213 /nfs/dbraw/zinc/29/52/13/518295213.db2.gz FMWZKJBJMQXDSZ-UHFFFAOYSA-N 0 0 409.471 3.221 10 30 HGEERN C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@H](C)O ZINC000036207749 518801512 /nfs/dbraw/zinc/80/15/12/518801512.db2.gz ZJMPGCDNLKYDBS-ZDUSSCGKSA-N 0 0 415.515 3.038 10 30 HGEERN N=C(NN=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1)c1nonc1N ZINC000017083118 558815637 /nfs/dbraw/zinc/81/56/37/558815637.db2.gz OYQDUASVKNQVEV-GZIVZEMBSA-N 0 0 405.245 3.277 10 30 HGEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1cccc(Cn2ccnc2)c1 ZINC000328603354 569416943 /nfs/dbraw/zinc/41/69/43/569416943.db2.gz FVHIIBRZDQKGDE-UNMCSNQZSA-N 0 0 423.517 3.399 10 30 HGEERN C/C(=N/OCC(=O)OCc1cn2cc(Cl)ccc2n1)c1ccc2c(c1)OCO2 ZINC000097998285 518455393 /nfs/dbraw/zinc/45/53/93/518455393.db2.gz VECVWNVCNHNLRH-UUYOSTAYSA-N 0 0 401.806 3.200 10 30 HGEERN C=CCn1nnc(CSc2ccc(F)cc2)c1C(=O)Nc1ccc(C(N)=O)cc1 ZINC000334162353 519291295 /nfs/dbraw/zinc/29/12/95/519291295.db2.gz MZZAJACENXFSAW-UHFFFAOYSA-N 0 0 411.462 3.247 10 30 HGEERN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O ZINC000011838868 559261364 /nfs/dbraw/zinc/26/13/64/559261364.db2.gz DRTKWHLJQHDZHQ-RAWGQGSESA-N 0 0 422.525 3.366 10 30 HGEERN CCOC(=O)c1c2c(sc1NC(=O)CO/N=C/c1ccccc1O)CCCC2 ZINC000004599594 560607862 /nfs/dbraw/zinc/60/78/62/560607862.db2.gz RTNOATMAHNAEMG-SRZZPIQSSA-N 0 0 402.472 3.498 10 30 HGEERN OC(COCC(F)(F)[C@H](F)C(F)(F)F)COCC(F)(F)[C@H](F)C(F)(F)F ZINC000103537881 568937304 /nfs/dbraw/zinc/93/73/04/568937304.db2.gz HKVRWQOQTIAOFF-BQBZGAKWSA-N 0 0 420.190 3.452 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cnns2)C1 ZINC000328608527 569419415 /nfs/dbraw/zinc/41/94/15/569419415.db2.gz ZIXHBKNOOLLVDG-AWEZNQCLSA-N 0 0 410.503 3.068 10 30 HGEERN CC(C)(C)OC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020568330 518775750 /nfs/dbraw/zinc/77/57/50/518775750.db2.gz MUVBMTIRDGCVNQ-QHCPKHFHSA-N 0 0 410.470 3.062 10 30 HGEERN CCCOc1ccc(NC(=O)/C=C2/S/C(=N/C)N(C)C2=O)cc1Br ZINC000020353530 520387112 /nfs/dbraw/zinc/38/71/12/520387112.db2.gz MDUFINMQKPVAJB-PKOZXGCMSA-N 0 0 412.309 3.251 10 30 HGEERN COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)c(C)o2)cc1 ZINC000032951505 523202510 /nfs/dbraw/zinc/20/25/10/523202510.db2.gz BLSRYWLRNBRHLG-UHFFFAOYSA-N 0 0 416.481 3.488 10 30 HGEERN C=CCN(Cc1ccccc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043014896 568880618 /nfs/dbraw/zinc/88/06/18/568880618.db2.gz KYEYNJPZPOQCKF-OAQYLSRUSA-N 0 0 402.420 3.271 10 30 HGEERN Cc1cccc(CNC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)n1 ZINC000328602312 569416541 /nfs/dbraw/zinc/41/65/41/569416541.db2.gz BBOSNEFZYWSKQA-MRXNPFEDSA-N 0 0 404.474 3.054 10 30 HGEERN Cc1cccc2nc(C(=O)NC[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)cn21 ZINC000328606264 569418404 /nfs/dbraw/zinc/41/84/04/569418404.db2.gz QWBDGHOERWGLDJ-MGPUTAFESA-N 0 0 408.506 3.069 10 30 HGEERN COCCNC(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 ZINC000328608299 569419446 /nfs/dbraw/zinc/41/94/46/569419446.db2.gz YPURKZKAKZWJPV-CYBMUJFWSA-N 0 0 414.437 3.266 10 30 HGEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000035168649 518453837 /nfs/dbraw/zinc/45/38/37/518453837.db2.gz OCSHARPIFVBVSF-LSCVHKIXSA-N 0 0 403.247 3.385 10 30 HGEERN C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)/C=C\SC)CC[C@@H]1C ZINC000033831255 518665540 /nfs/dbraw/zinc/66/55/40/518665540.db2.gz LWHLMCCRIWZBQO-PDSBHGERSA-N 0 0 408.516 3.262 10 30 biogenic,in-vitro HGEERN Cn1cc([C@H]2[C@H](CNC(=O)Cc3c[nH]c4ncccc34)CC(=O)N2C(C)(C)C)cn1 ZINC000328602946 527326661 /nfs/dbraw/zinc/32/66/61/527326661.db2.gz DHDIIMAYMMNGEP-MGPUTAFESA-N 0 0 408.506 3.184 10 30 HGEERN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@@]1(c2ccc(OC)cc2)CC(=O)N(C2CC2)C1=O ZINC000011838869 559261381 /nfs/dbraw/zinc/26/13/81/559261381.db2.gz DRTKWHLJQHDZHQ-IZJXBPLLSA-N 0 0 422.525 3.366 10 30 HGEERN Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1 ZINC000575448883 569029536 /nfs/dbraw/zinc/02/95/36/569029536.db2.gz RFZQYGBLRIKROZ-UHFFFAOYSA-N 0 0 413.485 3.382 10 30 HGEERN Cn1cc([C@H]2[C@H](CNC(=O)COc3ccccc3C#N)CC(=O)N2C(C)(C)C)cn1 ZINC000328604844 569417674 /nfs/dbraw/zinc/41/76/74/569417674.db2.gz LJNNSIWLKSQKNQ-HRAATJIYSA-N 0 0 409.490 3.015 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@@H]1O ZINC000095876593 571800907 /nfs/dbraw/zinc/80/09/07/571800907.db2.gz IYFATESGLOUGBX-KRXUUXHPSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN C=CCC[C@@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207424 518713167 /nfs/dbraw/zinc/71/31/67/518713167.db2.gz OBPVZNQVEAGOBC-CQSZACIVSA-N 0 0 407.536 3.007 10 30 HGEERN CC(C)(C)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1O ZINC000005315752 557644404 /nfs/dbraw/zinc/64/44/04/557644404.db2.gz XTGNCVNBACJCIA-GJQHCVRFSA-N 0 0 400.866 3.108 10 30 HGEERN O=C1C=C(c2ccccc2)C[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1n1cnc([N+](=O)[O-])n1 ZINC000003661847 568923561 /nfs/dbraw/zinc/92/35/61/568923561.db2.gz KFHXANKRVHEBFP-IEBWSBKVSA-N 0 0 405.370 3.476 10 30 HGEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(C)c([N+](=O)[O-])c2)nc1 ZINC000008128716 520799134 /nfs/dbraw/zinc/79/91/34/520799134.db2.gz DJGOJJDMAALCLS-XSFVSMFZSA-N 0 0 405.480 3.165 10 30 HGEERN N#Cc1cccc(C(=O)N2CCCN(Cc3nc(-c4cccc(F)c4)no3)CC2)c1 ZINC000065172360 569189706 /nfs/dbraw/zinc/18/97/06/569189706.db2.gz XEBYDEOXEPHEEY-UHFFFAOYSA-N 0 0 405.433 3.095 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)C1 ZINC000328607716 569419134 /nfs/dbraw/zinc/41/91/34/569419134.db2.gz WTMCNPQWGRMCCR-INIZCTEOSA-N 0 0 416.485 3.416 10 30 HGEERN O=C(CSc1nnc(NN=Cc2ccccc2F)[nH]1)Nc1cccc([N+](=O)[O-])c1 ZINC000020494518 558379719 /nfs/dbraw/zinc/37/97/19/558379719.db2.gz WUCZGYNCJMHKKS-DJKKODMXSA-N 0 0 415.410 3.029 10 30 HGEERN O=C1c2cccc3cc(O)cc(c32)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000048524134 569358297 /nfs/dbraw/zinc/35/82/97/569358297.db2.gz NDIOMWORECCMDF-UHFFFAOYSA-N 0 0 403.799 3.115 10 30 HGEERN COCCN1C(=O)C[C@@H](CNC(=O)c2cccc(OC)c2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602693 569416652 /nfs/dbraw/zinc/41/66/52/569416652.db2.gz CFPOIYRKYWYLOU-LAUBAEHRSA-N 0 0 414.506 3.013 10 30 HGEERN COCCNC(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2cc3cc(F)ccc3o2)C1 ZINC000328608302 569419371 /nfs/dbraw/zinc/41/93/71/569419371.db2.gz YPURKZKAKZWJPV-ZDUSSCGKSA-N 0 0 414.437 3.266 10 30 HGEERN C=CCn1c(CN(CC2CC2)C(=O)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031296 519179180 /nfs/dbraw/zinc/17/91/80/519179180.db2.gz JIBRFRDAAZMEJR-UHFFFAOYSA-N 0 0 413.543 3.192 10 30 HGEERN COCCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N/c1ccccc1 ZINC000101649474 523786778 /nfs/dbraw/zinc/78/67/78/523786778.db2.gz HHAANUJPHHKSRP-QSAWGAGVSA-N 0 0 422.510 3.127 10 30 HGEERN CSc1cc2c(cc1NC(=O)N1CCC[C@H](c3n[nH]cc3C(N)=O)C1)OCCO2 ZINC000328603925 569417176 /nfs/dbraw/zinc/41/71/76/569417176.db2.gz HKYMRTKGDBTXLI-NSHDSACASA-N 0 0 417.491 3.211 10 30 HGEERN Cc1c(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)cccc1[N+](=O)[O-] ZINC000328606203 569418422 /nfs/dbraw/zinc/41/84/22/569418422.db2.gz QSPNGZXUPLCRFE-IFXJQAMLSA-N 0 0 413.478 3.330 10 30 HGEERN NC(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1 ZINC000328606514 569418588 /nfs/dbraw/zinc/41/85/88/569418588.db2.gz RWJQIHQMSJTXIB-SNVBAGLBSA-N 0 0 412.372 3.054 10 30 HGEERN C=C(C)Cn1c(C(=O)N2CCN(C(C)=O)CC2)cc2scc(Br)c21 ZINC000037543330 518638666 /nfs/dbraw/zinc/63/86/66/518638666.db2.gz PYEZIMTZDTUTKX-UHFFFAOYSA-N 0 0 410.337 3.346 10 30 HGEERN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC)cc1 ZINC000005471090 557655552 /nfs/dbraw/zinc/65/55/52/557655552.db2.gz JAOKFOAQMQRYDH-CPNJWEJPSA-N 0 0 406.464 3.080 10 30 HGEERN CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100050851 559129219 /nfs/dbraw/zinc/12/92/19/559129219.db2.gz PAEMERHSTIDLSE-QMCAAQAGSA-N 0 0 404.588 3.284 10 30 HGEERN COc1cc2cccc3c2c(c1)C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C3=O ZINC000048524128 569358304 /nfs/dbraw/zinc/35/83/04/569358304.db2.gz NSNZJYOJDQXNGZ-UHFFFAOYSA-N 0 0 417.826 3.418 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O ZINC000095617979 574417040 /nfs/dbraw/zinc/41/70/40/574417040.db2.gz IYFATESGLOUGBX-KIZRIRGWSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000033436408 518964517 /nfs/dbraw/zinc/96/45/17/518964517.db2.gz OJWFSRXCOQSXHH-RVDMUPIBSA-N 0 0 424.507 3.287 10 30 HGEERN CC1(C)CC2=C(C(=O)C1)[C@@]1(c3cc(Br)ccc3-c3oc(N)nc31)C(=O)N2 ZINC000020568305 520289810 /nfs/dbraw/zinc/28/98/10/520289810.db2.gz ADHAIRYDRJHWMS-LJQANCHMSA-N 0 0 414.259 3.059 10 30 HGEERN CC1(C)CC2=C(C(=O)C1)[C@]1(c3cc(Br)ccc3-c3oc(N)nc31)C(=O)N2 ZINC000020568304 520290803 /nfs/dbraw/zinc/29/08/03/520290803.db2.gz ADHAIRYDRJHWMS-IBGZPJMESA-N 0 0 414.259 3.059 10 30 HGEERN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C31CC1 ZINC000005018275 557626345 /nfs/dbraw/zinc/62/63/45/557626345.db2.gz VUCKIMOXUOPIOH-CIRGIJSOSA-N 0 0 403.394 3.386 10 30 HGEERN CCOC(=O)[C@@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2ccco2)=N1 ZINC000006595038 557709563 /nfs/dbraw/zinc/70/95/63/557709563.db2.gz LOPJZNNQARMXPE-ZDUSSCGKSA-N 0 0 409.411 3.316 10 30 HGEERN N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCC3)no2)cc1 ZINC000065075938 558599287 /nfs/dbraw/zinc/59/92/87/558599287.db2.gz GGYXFLSOHPGHSN-UHFFFAOYSA-N 0 0 413.441 3.032 10 30 HGEERN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCCCCC2)c1=O ZINC000011908968 559266946 /nfs/dbraw/zinc/26/69/46/559266946.db2.gz IKSVVRVLHGEVQE-UHFFFAOYSA-N 0 0 407.514 3.219 10 30 HGEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1ccc2c(c1)C(=O)NCC2 ZINC000328603135 569416792 /nfs/dbraw/zinc/41/67/92/569416792.db2.gz DYYIJWZWGZJBHI-PXNSSMCTSA-N 0 0 412.490 3.015 10 30 HGEERN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(F)cc3)S2)cc1 ZINC000033666517 524592119 /nfs/dbraw/zinc/59/21/19/524592119.db2.gz IQPRYPQVZGUFGR-VJUVOTIISA-N 0 0 414.462 3.175 10 30 HGEERN N#Cc1cccc2c(I)cn(S(=O)(=O)c3ccccc3)c21 ZINC000089203750 526731612 /nfs/dbraw/zinc/73/16/12/526731612.db2.gz BAHOTPWPNJYXBF-UHFFFAOYSA-N 0 0 408.220 3.355 10 30 HGEERN CS(=O)(=O)OC[C@@H]1COc2cccnc2N1Cc1cc(Cl)ccc1Cl ZINC000584904592 560739762 /nfs/dbraw/zinc/73/97/62/560739762.db2.gz KQBAHHXDSASGJG-ZDUSSCGKSA-N 0 0 403.287 3.132 10 30 HGEERN Cc1ccc(F)cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(-c3cccnc3)cn12 ZINC000198831214 569363265 /nfs/dbraw/zinc/36/32/65/569363265.db2.gz MXOSNUPUNAXUJR-DHRITJCHSA-N 0 0 423.473 3.498 10 30 HGEERN CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C ZINC000077270436 569391268 /nfs/dbraw/zinc/39/12/68/569391268.db2.gz VNPJOHWDMNZYIW-XYNXPQAZSA-N 0 0 418.917 3.295 10 30 in-vitro HGEERN C/C(=N/OCC(=O)OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)OCO2 ZINC000097998281 518455362 /nfs/dbraw/zinc/45/53/62/518455362.db2.gz LEXAWVGLHJXTMS-UUYOSTAYSA-N 0 0 419.817 3.419 10 30 HGEERN CC(=O)c1ccccc1OCCO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000023714529 518476406 /nfs/dbraw/zinc/47/64/06/518476406.db2.gz TZFBZAHIZVTVSX-PXLXIMEGSA-N 0 0 413.430 3.064 10 30 HGEERN CCOc1ccc(C(=O)N=C(Nc2ccc(C)cc2)N2CCN(C(C)=O)CC2)cc1 ZINC000040451015 520874177 /nfs/dbraw/zinc/87/41/77/520874177.db2.gz NZUWZJLEQDHVAK-UHFFFAOYSA-N 0 0 408.502 3.166 10 30 HGEERN O=[N+]([O-])c1ccc(N=NCc2ccccc2F)c(S(=O)(=O)N2CCCCC2)c1 ZINC000033587500 527361416 /nfs/dbraw/zinc/36/14/16/527361416.db2.gz WPROQWGHMLSDON-MOSHPQCFSA-N 0 0 406.439 3.355 10 30 HGEERN CCc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000006709657 557716749 /nfs/dbraw/zinc/71/67/49/557716749.db2.gz GFVUYSOFDSSMSL-GIJQJNRQSA-N 0 0 411.277 3.053 10 30 HGEERN OC(COCC(F)(F)[C@@H](F)C(F)(F)F)COCC(F)(F)[C@@H](F)C(F)(F)F ZINC000103537906 568937374 /nfs/dbraw/zinc/93/73/74/568937374.db2.gz HKVRWQOQTIAOFF-RNFRBKRXSA-N 0 0 420.190 3.452 10 30 HGEERN COc1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C2=O ZINC000048524126 569358355 /nfs/dbraw/zinc/35/83/55/569358355.db2.gz JQIZMNNQBSAEKO-UHFFFAOYSA-N 0 0 417.826 3.418 10 30 HGEERN C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000003979083 291231089 /nfs/dbraw/zinc/23/10/89/291231089.db2.gz ZPEHYKMRUBEPSQ-XMCHAPAWSA-N 0 0 410.422 3.409 10 30 biogenic,in-vitro HGEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000035600560 518452653 /nfs/dbraw/zinc/45/26/53/518452653.db2.gz TZRKODSXOAGKKI-UKWGHVSLSA-N 0 0 402.354 3.097 10 30 HGEERN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N(C)C)cc1 ZINC000033380571 520784570 /nfs/dbraw/zinc/78/45/70/520784570.db2.gz CNTUGGQQYWFDAI-ZHZULCJRSA-N 0 0 419.507 3.137 10 30 HGEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000138090511 559281602 /nfs/dbraw/zinc/28/16/02/559281602.db2.gz VYDRJZSBHAVLJT-XIWSCHCOSA-N 0 0 403.500 3.233 10 30 HGEERN CC(C)c1nncn1CCNC(=O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 ZINC000328604074 569417217 /nfs/dbraw/zinc/41/72/17/569417217.db2.gz IKGJPZNWWROEKR-HKUYNNGSSA-N 0 0 412.469 3.461 10 30 HGEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000020028930 558323314 /nfs/dbraw/zinc/32/33/14/558323314.db2.gz ZDIZSMYTGOUCSP-SDDDUWNISA-N 0 0 401.434 3.002 10 30 HGEERN COC(=O)[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@]23O[C@H]2C[C@]2(C)[C@H](CC[C@]24CCC(=O)O4)[C@@H]13 ZINC000669679063 569070396 /nfs/dbraw/zinc/07/03/96/569070396.db2.gz JUKPWJGBANNWMW-MSVFHZMKSA-N 0 0 414.498 3.125 10 30 HGEERN Cc1ccc2ncc(C(=O)NC[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)n2c1 ZINC000328607356 569418965 /nfs/dbraw/zinc/41/89/65/569418965.db2.gz VVOTUHGBWFSNOV-MGPUTAFESA-N 0 0 408.506 3.069 10 30 HGEERN CCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020583384 520703426 /nfs/dbraw/zinc/70/34/26/520703426.db2.gz FELJFKUNVVIVOX-HSZRJFAPSA-N 0 0 410.470 3.064 10 30 HGEERN Cc1ccn(N2CCc3ccccc32)c(=O)c1C#Cc1cnc(N2CCCCC2)nc1 ZINC000089209883 525605712 /nfs/dbraw/zinc/60/57/12/525605712.db2.gz CQFWQWHEXHHPOL-UHFFFAOYSA-N 0 0 411.509 3.163 10 30 HGEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000003631480 557495438 /nfs/dbraw/zinc/49/54/38/557495438.db2.gz VQQHHTRRVYLITH-SDDDUWNISA-N 0 0 401.434 3.002 10 30 HGEERN CCCCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccc(C)cc3c(=O)n21 ZINC000003187049 568860099 /nfs/dbraw/zinc/86/00/99/568860099.db2.gz PRVHPWCENZMUTJ-UHFFFAOYSA-N 0 0 402.458 3.257 10 30 HGEERN COc1ccccc1N(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000048524235 569358388 /nfs/dbraw/zinc/35/83/88/569358388.db2.gz QEOJKNBGQBBTBC-UHFFFAOYSA-N 0 0 421.478 3.401 10 30 HGEERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(C([O-])=[NH+]CC(C)(C)c2cccs2)C1 ZINC000328604812 569417727 /nfs/dbraw/zinc/41/77/27/569417727.db2.gz LDFDCUHCAJSOKS-AWEZNQCLSA-N 0 0 403.552 3.244 10 30 HGEERN Cc1sc(NC(=O)CN2CCC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c(C#N)c1C ZINC000328605412 569418041 /nfs/dbraw/zinc/41/80/41/569418041.db2.gz NIBSOWIFZHDTBW-CQSZACIVSA-N 0 0 414.535 3.129 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O ZINC000248250955 571854234 /nfs/dbraw/zinc/85/42/34/571854234.db2.gz IYFATESGLOUGBX-MPJJRAAHSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN C=CCN(Cc1ccccc1F)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043014899 518785778 /nfs/dbraw/zinc/78/57/78/518785778.db2.gz KYEYNJPZPOQCKF-NRFANRHFSA-N 0 0 402.420 3.271 10 30 HGEERN CC(=O)Nc1ccc(/C(C)=N\OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 ZINC000059930175 519708743 /nfs/dbraw/zinc/70/87/43/519708743.db2.gz ZBZDTHSWRKIZPF-PKNMJUOBSA-N 0 0 411.458 3.034 10 30 HGEERN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000103114791 520317973 /nfs/dbraw/zinc/31/79/73/520317973.db2.gz ALLSDISOAWKXNG-LCPUNJGISA-N 0 0 410.470 3.329 10 30 HGEERN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000097088630 568713975 /nfs/dbraw/zinc/71/39/75/568713975.db2.gz PVCMYQISFZAYFO-QHCPKHFHSA-N 0 0 418.501 3.120 10 30 HGEERN COCCNC(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2scnc2C(C)(C)C)C1 ZINC000328605619 569418127 /nfs/dbraw/zinc/41/81/27/569418127.db2.gz OEOLILFHWRNXSF-CYBMUJFWSA-N 0 0 419.551 3.135 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2c[nH]c(C)n2)C1 ZINC000328606268 569418413 /nfs/dbraw/zinc/41/84/13/569418413.db2.gz QWLRYYAOLIPVOP-INIZCTEOSA-N 0 0 406.490 3.248 10 30 HGEERN NC(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1 ZINC000328606512 569418540 /nfs/dbraw/zinc/41/85/40/569418540.db2.gz RWJQIHQMSJTXIB-JTQLQIEISA-N 0 0 412.372 3.054 10 30 HGEERN Cc1nc(SCC(N)=O)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1 ZINC000008662649 571099590 /nfs/dbraw/zinc/09/95/90/571099590.db2.gz AQPARHARJXPBGB-UHFFFAOYSA-N 0 0 418.316 3.335 10 30 HGEERN COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C#C[C@@H](O)CCC1CCCCC1 ZINC000033953223 522951877 /nfs/dbraw/zinc/95/18/77/522951877.db2.gz OZDSQCVLNUIYLN-JNAAKWLTSA-N 0 0 406.563 3.359 10 30 in-man HGEERN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cc(C)ccc2C)cc1OC ZINC000020357304 558357687 /nfs/dbraw/zinc/35/76/87/558357687.db2.gz YZGSTBQDWDMDDX-WSDLNYQXSA-N 0 0 414.487 3.023 10 30 HGEERN CS(=O)(=O)OCC/C=C1/c2ccccc2C[C@H](OS(C)(=O)=O)c2ccccc21 ZINC000072399661 569384233 /nfs/dbraw/zinc/38/42/33/569384233.db2.gz CASBIBCXQBTFCK-PGNDWZGLSA-N 0 0 422.524 3.058 10 30 in-vitro HGEERN COCCN1C(=O)C[C@@H](CNc2ncc(C#N)cc2Cl)[C@@H]1c1cnn(C(C)C)c1 ZINC000328604841 569417713 /nfs/dbraw/zinc/41/77/13/569417713.db2.gz LJHWZNPVWQNUPU-HNAYVOBHSA-N 0 0 416.913 3.032 10 30 HGEERN C=CCC[C@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207425 518723071 /nfs/dbraw/zinc/72/30/71/518723071.db2.gz OBPVZNQVEAGOBC-AWEZNQCLSA-N 0 0 407.536 3.007 10 30 HGEERN C=CCN1C(=O)/C(=C\c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000033745454 518830519 /nfs/dbraw/zinc/83/05/19/518830519.db2.gz JBDNOZMOZPYKLW-GXDHUFHOSA-N 0 0 400.529 3.150 10 30 HGEERN C=CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)N[C@H](C)CC)CC3)ccc21 ZINC000021939027 519282394 /nfs/dbraw/zinc/28/23/94/519282394.db2.gz MFQCMSSBRHHRMI-QGZVFWFLSA-N 0 0 418.563 3.032 10 30 HGEERN CN(C)/C=C\C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033336244 523967671 /nfs/dbraw/zinc/96/76/71/523967671.db2.gz KHCIDUWGWXQCIN-KTKRTIGZSA-N 0 0 408.863 3.480 10 30 HGEERN O=C(/C(=C/N1CCCCC1)c1nnnn1-c1ccccc1)C(Cl)(Cl)Cl ZINC000036533049 527591803 /nfs/dbraw/zinc/59/18/03/527591803.db2.gz SOJITAIZKOFYLM-QBFSEMIESA-N 0 0 400.697 3.428 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O ZINC000248250952 574420872 /nfs/dbraw/zinc/42/08/72/574420872.db2.gz IYFATESGLOUGBX-LGGPRVQUSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN CC(C)(C)N/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccccc1O ZINC000005315753 557644475 /nfs/dbraw/zinc/64/44/75/557644475.db2.gz XTGNCVNBACJCIA-WSLHGYQHSA-N 0 0 400.866 3.108 10 30 HGEERN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)NC(C)(C)C)[nH]2)cc1 ZINC000005927779 557681079 /nfs/dbraw/zinc/68/10/79/557681079.db2.gz MUBDEZMXOLMNMC-UDWIEESQSA-N 0 0 403.556 3.104 10 30 HGEERN CCOC(=O)[C@]1(C(F)(F)F)N=C(N=C(SC)SC)OC(c2ccco2)=N1 ZINC000006595112 557709517 /nfs/dbraw/zinc/70/95/17/557709517.db2.gz LOPJZNNQARMXPE-CYBMUJFWSA-N 0 0 409.411 3.316 10 30 HGEERN Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000328602520 569416565 /nfs/dbraw/zinc/41/65/65/569416565.db2.gz BXRCSYZYJRGSLM-MDKPJZGXSA-N 0 0 406.490 3.130 10 30 HGEERN COCCn1cc([C@H]2OCC[C@@H]2C(=O)NCc2cnc(C)n2-c2ccccc2)cn1 ZINC000328608298 569419384 /nfs/dbraw/zinc/41/93/84/569419384.db2.gz YOQGRSCYKUGNQH-LEWJYISDSA-N 0 0 409.490 3.258 10 30 HGEERN Cc1ccc(C=NNc2nnc(SCC(=O)NCCc3ccccc3Cl)[nH]2)o1 ZINC000020407284 558360482 /nfs/dbraw/zinc/36/04/82/558360482.db2.gz DTBWUWPLVSKYSW-UFFVCSGVSA-N 0 0 418.910 3.257 10 30 HGEERN COc1ccc(C(=O)N2CC[C@]3(C2)NCc2ccccc2NC3=NC(C)(C)C)cn1 ZINC000065265981 569213139 /nfs/dbraw/zinc/21/31/39/569213139.db2.gz LWJRPXWWKUBNFL-HSZRJFAPSA-N 0 0 407.518 3.087 10 30 HGEERN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@]24CCC(=O)O4)[C@@H]13 ZINC000067665050 569398011 /nfs/dbraw/zinc/39/80/11/569398011.db2.gz JUKPWJGBANNWMW-POVBJERDSA-N 0 0 414.498 3.125 10 30 HGEERN Cc1nn(-c2ccccc2)c(C)c1[C@H]1OCC[C@@H]1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000328602521 569416675 /nfs/dbraw/zinc/41/66/75/569416675.db2.gz BXRCSYZYJRGSLM-MMOPVJDHSA-N 0 0 406.490 3.130 10 30 HGEERN CCc1nc(CC(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)cs1 ZINC000328607184 569418825 /nfs/dbraw/zinc/41/88/25/569418825.db2.gz VECODBWSMGBRJW-ORAYPTAESA-N 0 0 403.552 3.326 10 30 HGEERN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N\c2ccc3c(c2)OCO3)S1 ZINC000096023225 524618964 /nfs/dbraw/zinc/61/89/64/524618964.db2.gz LQQJRUQOCCPFFG-UAFUQJIBSA-N 0 0 413.455 3.014 10 30 HGEERN Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)Nc1cccc(C#N)c1)cn2C ZINC000033131116 558887579 /nfs/dbraw/zinc/88/75/79/558887579.db2.gz UMKANXXOWPYKIT-UHFFFAOYSA-N 0 0 401.401 3.296 10 30 HGEERN COc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2NC3=NC(C)(C)C)cn1 ZINC000065265982 569213120 /nfs/dbraw/zinc/21/31/20/569213120.db2.gz LWJRPXWWKUBNFL-QHCPKHFHSA-N 0 0 407.518 3.087 10 30 HGEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000033363720 518453796 /nfs/dbraw/zinc/45/37/96/518453796.db2.gz BETFDWFTBDSUBX-LSCVHKIXSA-N 0 0 403.247 3.385 10 30 HGEERN Cc1ccc(NC=CC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)cc1C ZINC000001383292 524915300 /nfs/dbraw/zinc/91/53/00/524915300.db2.gz BDPKRGXWCIDLHZ-KHPPLWFESA-N 0 0 410.861 3.010 10 30 HGEERN CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103624182 568937510 /nfs/dbraw/zinc/93/75/10/568937510.db2.gz IJRSETRNEOAYQR-UHFFFAOYSA-N 0 0 410.176 3.404 10 30 HGEERN CC(=O)c1ccc(N=C2SCCCN2C(=O)c2nn(C)c(=O)c3ccccc32)cc1 ZINC000103039687 518298577 /nfs/dbraw/zinc/29/85/77/518298577.db2.gz ANWYQEWYVQBCDK-GHVJWSGMSA-N 0 0 420.494 3.403 10 30 HGEERN C=CCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C[C@@H](C)O ZINC000036207750 518800326 /nfs/dbraw/zinc/80/03/26/518800326.db2.gz ZJMPGCDNLKYDBS-CYBMUJFWSA-N 0 0 415.515 3.038 10 30 HGEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O ZINC000039180931 522650152 /nfs/dbraw/zinc/65/01/52/522650152.db2.gz MSXBIQMJEOYRDV-UCRBFEBUSA-N 0 0 404.503 3.265 10 30 biogenic HGEERN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1n[nH]c3ccccc31)C2 ZINC000097088627 568714031 /nfs/dbraw/zinc/71/40/31/568714031.db2.gz PVCMYQISFZAYFO-HSZRJFAPSA-N 0 0 418.501 3.120 10 30 HGEERN Cc1sc(NC(=O)CN2CCC[C@H](c3n[nH]cc3C(=O)N(C)C)C2)c(C#N)c1C ZINC000328605411 569417989 /nfs/dbraw/zinc/41/79/89/569417989.db2.gz NIBSOWIFZHDTBW-AWEZNQCLSA-N 0 0 414.535 3.129 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccc(C#N)[nH]2)C1 ZINC000328607717 569419085 /nfs/dbraw/zinc/41/90/85/569419085.db2.gz WTMCNPQWGRMCCR-MRXNPFEDSA-N 0 0 416.485 3.416 10 30 HGEERN C/C(=N/OCC(=O)OCC(=O)c1c(C)[nH]c2ccccc21)c1ccc2c(c1)OCO2 ZINC000038437688 518455839 /nfs/dbraw/zinc/45/58/39/518455839.db2.gz KTQNXSGZPAEHTE-CFRMEGHHSA-N 0 0 408.410 3.372 10 30 HGEERN C=CCn1c(SCc2ccccc2C(=O)N2CCN(C)CC2)nnc1-c1ccco1 ZINC000096289617 568719869 /nfs/dbraw/zinc/71/98/69/568719869.db2.gz QEORXXJWCWHSKH-UHFFFAOYSA-N 0 0 423.542 3.404 10 30 HGEERN CC(C)Nc1ncccc1C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 ZINC000328605976 569418317 /nfs/dbraw/zinc/41/83/17/569418317.db2.gz PZWPQNCUCGLUHU-HNAYVOBHSA-N 0 0 412.538 3.328 10 30 HGEERN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc(OC)cc1 ZINC000035767025 518746525 /nfs/dbraw/zinc/74/65/25/518746525.db2.gz CTKFCSJBPVMZFX-OAQYLSRUSA-N 0 0 412.486 3.124 10 30 HGEERN CC(C)(C)OC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020568331 518774141 /nfs/dbraw/zinc/77/41/41/518774141.db2.gz MUVBMTIRDGCVNQ-HSZRJFAPSA-N 0 0 410.470 3.062 10 30 HGEERN COC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000033350258 522740308 /nfs/dbraw/zinc/74/03/08/522740308.db2.gz WJPPNXMKMRJECN-NKFKGCMQSA-N 0 0 411.487 3.490 10 30 HGEERN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1OC ZINC000103226037 523371549 /nfs/dbraw/zinc/37/15/49/523371549.db2.gz AWZUOQMWEOISPA-LCPUNJGISA-N 0 0 420.421 3.314 10 30 HGEERN CN(CCC#N)C(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000002504252 568777424 /nfs/dbraw/zinc/77/74/24/568777424.db2.gz TUZWGRWYHHGRQQ-UHFFFAOYSA-N 0 0 417.347 3.129 10 30 HGEERN CSc1cc2c(cc1NC(=O)N1CCC[C@@H](c3n[nH]cc3C(N)=O)C1)OCCO2 ZINC000328603922 569417146 /nfs/dbraw/zinc/41/71/46/569417146.db2.gz HKYMRTKGDBTXLI-LLVKDONJSA-N 0 0 417.491 3.211 10 30 HGEERN CCc1ncsc1C(=O)NC[C@@H]1CC(=O)N(CCOC)[C@H]1c1cnn(C(C)C)c1 ZINC000328606719 569418530 /nfs/dbraw/zinc/41/85/30/569418530.db2.gz SOQFIWBXUVXXLT-KBXCAEBGSA-N 0 0 419.551 3.024 10 30 HGEERN CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O ZINC000038139866 571753556 /nfs/dbraw/zinc/75/35/56/571753556.db2.gz IYFATESGLOUGBX-XMGTWHOFSA-N 0 0 402.572 3.492 10 30 endogenous,in-man HGEERN N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OCc5ccccc5)CO[C@H]34)n2)c1 ZINC000005434201 291242688 /nfs/dbraw/zinc/24/26/88/291242688.db2.gz HLWMGCNWUKZFFO-WBADGQHESA-N 0 0 414.465 3.179 10 30 biogenic HGEERN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)c1ccc(OC)cc1 ZINC000035767023 518746570 /nfs/dbraw/zinc/74/65/70/518746570.db2.gz CTKFCSJBPVMZFX-NRFANRHFSA-N 0 0 412.486 3.124 10 30 HGEERN CCOC(=O)COc1cc(Cl)c(/C=C2\C(C)=NN(CCC#N)C2=O)cc1OCC ZINC000033807018 520799858 /nfs/dbraw/zinc/79/98/58/520799858.db2.gz MWVUPPWHPIVBAU-OQLLNIDSSA-N 0 0 419.865 3.196 10 30 HGEERN COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC ZINC000100040681 521998500 /nfs/dbraw/zinc/99/85/00/521998500.db2.gz ODZZVCCBAWFJBC-KGENOOAVSA-N 0 0 404.488 3.248 10 30 HGEERN O=[N+]([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl ZINC000100039945 527326467 /nfs/dbraw/zinc/32/64/67/527326467.db2.gz STLQIHQHPXEYCE-XDHOZWIPSA-N 0 0 409.851 3.020 10 30 HGEERN CS(=O)(=O)OC[C@H]1COc2cccnc2N1Cc1cc(Cl)ccc1Cl ZINC000584904591 560739755 /nfs/dbraw/zinc/73/97/55/560739755.db2.gz KQBAHHXDSASGJG-CYBMUJFWSA-N 0 0 403.287 3.132 10 30 HGEERN C=CCO[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077302551 568924007 /nfs/dbraw/zinc/92/40/07/568924007.db2.gz GBXPCZLNEKGTHT-DJCPXJLLSA-N 0 0 414.498 3.092 10 30 in-vitro HGEERN Cn1cc([C@H]2[C@H](CNC(=O)c3c(F)cc(C#N)cc3F)CC(=O)N2C(C)(C)C)cn1 ZINC000328606473 569418390 /nfs/dbraw/zinc/41/83/90/569418390.db2.gz RQHDSNKOPFVFBC-ORAYPTAESA-N 0 0 415.444 3.263 10 30 HGEERN CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cnns2)C1 ZINC000328608528 569419500 /nfs/dbraw/zinc/41/95/00/569419500.db2.gz ZIXHBKNOOLLVDG-CQSZACIVSA-N 0 0 410.503 3.068 10 30 HGEERN