smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2ccccn2c1C(=O)N[C@H]1CCCc2ccccc21 ZINC000000928596 282089473 /nfs/dbraw/zinc/08/94/73/282089473.db2.gz SZCQVWZYGKJJJV-INIZCTEOSA-N 0 0 305.381 3.450 40 0 DGABRN CCOC(=O)CCCOc1cc(F)ccc1Br ZINC000095733950 185383701 /nfs/dbraw/zinc/38/37/01/185383701.db2.gz ZOTLBDTUCKWHAS-UHFFFAOYSA-N 0 0 305.143 3.310 40 0 DGABRN Cc1cccc(CCCNS(=O)(=O)c2ccc(F)cc2C)c1 ZINC000096694528 185385667 /nfs/dbraw/zinc/38/56/67/185385667.db2.gz WIZRJCKGLBDQAI-UHFFFAOYSA-N 0 0 321.417 3.354 40 0 DGABRN COCCNC(=O)c1ccc(Nc2cccc(Cl)c2)c(N)c1 ZINC000225423581 201705798 /nfs/dbraw/zinc/70/57/98/201705798.db2.gz MWTPXYOLHJKXJO-UHFFFAOYSA-N 0 0 319.792 3.042 40 0 DGABRN C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F ZINC000062162484 432003357 /nfs/dbraw/zinc/00/33/57/432003357.db2.gz NCOOJGNSXUWZIU-LBPRGKRZSA-N 0 0 316.332 3.079 40 0 DGABRN COc1ccc(NC(=S)NCc2cccc(C)c2)cc1OC ZINC000225426310 201706433 /nfs/dbraw/zinc/70/64/33/201706433.db2.gz IIXRPJYRMIJQOC-UHFFFAOYSA-N 0 0 316.426 3.499 40 0 DGABRN Cc1nccc(N2CCC[C@@](C)(c3ncn4ccsc34)C2)n1 ZINC000257221292 282186078 /nfs/dbraw/zinc/18/60/78/282186078.db2.gz DOIXQDXYSHXPKE-MRXNPFEDSA-N 0 0 313.430 3.052 40 0 DGABRN CNc1nc(Nc2cccc(Cl)c2)cc(-c2ccccc2)n1 ZINC000328959806 529833239 /nfs/dbraw/zinc/83/32/39/529833239.db2.gz AUWDRXUIFIRQQG-UHFFFAOYSA-N 0 0 310.788 3.426 40 0 DGABRN CNc1nc(Nc2c(C)ccc(Cl)c2C)cc(C2CC2)n1 ZINC000328956575 529834122 /nfs/dbraw/zinc/83/41/22/529834122.db2.gz AHLJWXUJAOGTSI-UHFFFAOYSA-N 0 0 302.809 3.253 40 0 DGABRN Cc1nn2c(nnc3c2-c2ccccc2C3=O)c1-c1ccccc1 ZINC000009939234 282309049 /nfs/dbraw/zinc/30/90/49/282309049.db2.gz BXSICURFORFEBA-UHFFFAOYSA-N 0 0 312.332 3.311 40 0 DGABRN Cc1cccnc1NC(=S)N[C@@H](C)COc1ccccc1 ZINC000225784412 201745518 /nfs/dbraw/zinc/74/55/18/201745518.db2.gz HTLFTXLRMVWRIA-ZDUSSCGKSA-N 0 0 301.415 3.144 40 0 DGABRN CCCNC(=O)Nc1ccccc1C(=O)N1CCCCCC1 ZINC000225773797 201744281 /nfs/dbraw/zinc/74/42/81/201744281.db2.gz WGAPBSITQFLFET-UHFFFAOYSA-N 0 0 303.406 3.234 40 0 DGABRN C[C@]12CC[C@@H]3[C@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O ZINC000004104750 290721132 /nfs/dbraw/zinc/72/11/32/290721132.db2.gz SOQWQZZNPGBTQR-FTMZQNTESA-N 0 0 304.430 3.138 40 0 biogenic,in-vitro DGABRN CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC)c(C(=O)OC)c1 ZINC000225838366 201754433 /nfs/dbraw/zinc/75/44/33/201754433.db2.gz CWQAUALPDJDKJX-KRWDZBQOSA-N 0 0 323.389 3.016 40 0 DGABRN CCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)c2cccnc12 ZINC000225892007 201759722 /nfs/dbraw/zinc/75/97/22/201759722.db2.gz ISLYLNRXNAZKLG-GOSISDBHSA-N 0 0 314.385 3.387 40 0 DGABRN CCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cn1 ZINC000225901522 201760704 /nfs/dbraw/zinc/76/07/04/201760704.db2.gz AWFUPEOAYZYNSZ-UHFFFAOYSA-N 0 0 306.406 3.404 40 0 DGABRN CN(CC(=O)Nc1ccccc1F)C(=O)OCc1ccccc1 ZINC000191159461 282357871 /nfs/dbraw/zinc/35/78/71/282357871.db2.gz PIXZNDMTXIUOOF-UHFFFAOYSA-N 0 0 316.332 3.033 40 0 DGABRN CCCOC1(C(=O)Nc2ccc(OC)nc2C)CCCCC1 ZINC000225909573 201762269 /nfs/dbraw/zinc/76/22/69/201762269.db2.gz CJRDIRHEJYWTLF-UHFFFAOYSA-N 0 0 306.406 3.467 40 0 DGABRN COc1cc(CO)cc(CSC)c1OC(=O)c1ccccc1 ZINC000226288648 201772042 /nfs/dbraw/zinc/77/20/42/201772042.db2.gz FQHRHBFMNSZDFS-UHFFFAOYSA-N 0 0 318.394 3.270 40 0 DGABRN CC(C)c1ccc2oc(-c3ccc(OCC(N)=O)cc3)nc2c1 ZINC000226295426 201773700 /nfs/dbraw/zinc/77/37/00/201773700.db2.gz OYNYNRDRYUEPIE-UHFFFAOYSA-N 0 0 310.353 3.482 40 0 DGABRN NC(=O)c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000226319126 201775054 /nfs/dbraw/zinc/77/50/54/201775054.db2.gz DZKDBPMFRJHMLK-UHFFFAOYSA-N 0 0 324.149 3.266 40 0 DGABRN CCCCC(=O)Nc1c(Br)cc(N)cc1OC ZINC000227146246 201793786 /nfs/dbraw/zinc/79/37/86/201793786.db2.gz BPITWGKQOHQHHC-UHFFFAOYSA-N 0 0 301.184 3.169 40 0 DGABRN Cn1cc(C(=O)Nc2ccc(F)cc2F)c(=O)c2ccccc21 ZINC000022234148 282627660 /nfs/dbraw/zinc/62/76/60/282627660.db2.gz QLJJQGHSFBODQM-UHFFFAOYSA-N 0 0 314.291 3.069 40 0 DGABRN CCOC(=O)c1cnc2c(F)cc(F)cc2c1Br ZINC000047913126 545684110 /nfs/dbraw/zinc/68/41/10/545684110.db2.gz CMRCCHMZBRLLFQ-UHFFFAOYSA-N 0 0 316.101 3.452 40 0 DGABRN CSc1nccc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 ZINC000072203275 191076629 /nfs/dbraw/zinc/07/66/29/191076629.db2.gz OVMMVKZTEOEFIN-NSHDSACASA-N 0 0 324.450 3.010 40 0 DGABRN Cc1cc(S(=O)(=O)N[C@H](C)c2ccc(F)cc2)ccc1F ZINC000225604951 186282552 /nfs/dbraw/zinc/28/25/52/186282552.db2.gz FAVXGGBKDLHVFE-LLVKDONJSA-N 0 0 311.353 3.313 40 0 DGABRN COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(F)c(C)c1 ZINC000225611398 186283510 /nfs/dbraw/zinc/28/35/10/186283510.db2.gz VSCRDPNUGBBRHB-LBPRGKRZSA-N 0 0 323.389 3.182 40 0 DGABRN COCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1 ZINC000225641048 186286352 /nfs/dbraw/zinc/28/63/52/186286352.db2.gz UEGYZFSNMJHOSD-UHFFFAOYSA-N 0 0 321.417 3.246 40 0 DGABRN CCOC[C@@H]1CN(Cc2ccc3ccccc3n2)Cc2cncn21 ZINC000253385660 186303163 /nfs/dbraw/zinc/30/31/63/186303163.db2.gz UEEAQDJJKLYTTB-SFHVURJKSA-N 0 0 322.412 3.025 40 0 DGABRN C[C@H](O)c1c(C(=O)N2CCCCC2)onc1-c1ccc(F)cc1 ZINC000253400095 186307262 /nfs/dbraw/zinc/30/72/62/186307262.db2.gz KMPANWDRGDZTNB-NSHDSACASA-N 0 0 318.348 3.160 40 0 biogenic,in-vitro DGABRN C[C@H](O)c1onc(-c2cccs2)c1C(=O)N1CCCCC1 ZINC000253408559 186308775 /nfs/dbraw/zinc/30/87/75/186308775.db2.gz YDGFPVUXIAVYTR-JTQLQIEISA-N 0 0 306.387 3.083 40 0 biogenic,in-vitro DGABRN Cc1cc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C(C)(C)C)C2)on1 ZINC000072334769 191126522 /nfs/dbraw/zinc/12/65/22/191126522.db2.gz ZKNXVPMIDJZXJC-LBPRGKRZSA-N 0 0 316.405 3.125 40 0 DGABRN Cc1occc1-c1nn(Cc2ccc3ccccc3n2)c(=O)o1 ZINC000072346462 191127738 /nfs/dbraw/zinc/12/77/38/191127738.db2.gz BCGBSQBYIGLUQU-UHFFFAOYSA-N 0 0 307.309 3.001 40 0 DGABRN CCn1cc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c(C)n1 ZINC000072346732 191127294 /nfs/dbraw/zinc/12/72/94/191127294.db2.gz FDRFPHOFAUOQRU-MRXNPFEDSA-N 0 0 323.400 3.065 40 0 DGABRN CCCN1CCN[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000072352836 191129392 /nfs/dbraw/zinc/12/93/92/191129392.db2.gz FJIQNSGLSFQUBT-IBGZPJMESA-N 0 0 308.425 3.107 40 0 DGABRN CC(=O)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 ZINC000072361689 191132092 /nfs/dbraw/zinc/13/20/92/191132092.db2.gz COUXYENZKRZJDB-CYBMUJFWSA-N 0 0 315.348 3.134 40 0 DGABRN CC(=O)N1CCC[C@@H](c2cncc(Oc3cccc(F)c3)n2)C1 ZINC000072361719 191132094 /nfs/dbraw/zinc/13/20/94/191132094.db2.gz FGTKIFZVTPFYBX-CYBMUJFWSA-N 0 0 315.348 3.134 40 0 DGABRN CC(C)[NH+]1CCC(c2csc([N-]c3ncccn3)n2)CC1 ZINC000072363471 191132952 /nfs/dbraw/zinc/13/29/52/191132952.db2.gz HOSWVZLKANQGME-UHFFFAOYSA-N 0 0 303.435 3.265 40 0 DGABRN CC(=O)N1CCC(c2nccnc2-c2ccc(F)c(F)c2)CC1 ZINC000072365765 191135975 /nfs/dbraw/zinc/13/59/75/191135975.db2.gz HEOJMPDOSZFWEF-UHFFFAOYSA-N 0 0 317.339 3.148 40 0 DGABRN O=C(c1cncs1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 ZINC000072368377 191138239 /nfs/dbraw/zinc/13/82/39/191138239.db2.gz BBVDOZYPFDQVSL-LLVKDONJSA-N 0 0 312.398 3.039 40 0 DGABRN O=C(c1cscn1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 ZINC000072368619 191138255 /nfs/dbraw/zinc/13/82/55/191138255.db2.gz VDXKDAYDTYKVEI-NSHDSACASA-N 0 0 312.398 3.039 40 0 DGABRN Fc1ccc(CN2CCC[C@@H]2c2cncc(-n3ccnc3)n2)cc1 ZINC000072378647 191141827 /nfs/dbraw/zinc/14/18/27/191141827.db2.gz ADTPQXILKPSZKF-QGZVFWFLSA-N 0 0 323.375 3.139 40 0 DGABRN O=C([O-])[C@]1(Cc2cccc(-c3cccs3)c2)CCC[NH2+]C1 ZINC000072391787 191147315 /nfs/dbraw/zinc/14/73/15/191147315.db2.gz GPHZCCSRUQJSSL-KRWDZBQOSA-N 0 0 301.411 3.412 40 0 DGABRN CCc1c(C)nc2cc(-c3ccco3)nn2c1N[C@H](C)COC ZINC000072396856 191149455 /nfs/dbraw/zinc/14/94/55/191149455.db2.gz HCOKFVPDAQUDOM-LLVKDONJSA-N 0 0 314.389 3.307 40 0 DGABRN Cc1cc(N(C)C)nc([C@]2(C)CCCN2C(=O)c2ccccc2)n1 ZINC000072388411 191146837 /nfs/dbraw/zinc/14/68/37/191146837.db2.gz PBGPANWLGYLRIE-IBGZPJMESA-N 0 0 324.428 3.002 40 0 DGABRN COc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1 ZINC000000515026 180810447 /nfs/dbraw/zinc/81/04/47/180810447.db2.gz STBBBVHVEQTGIG-UHFFFAOYSA-N 0 0 321.174 3.413 40 0 DGABRN COc1cc([C@H]2OC[C@]3(CO)[C@@H](C)C=C(C)[C@H]2[C@@H]3C)ccc1O ZINC000000519526 180811567 /nfs/dbraw/zinc/81/15/67/180811567.db2.gz JVGXICUTXHMMNN-WIOUJZMWSA-N 0 0 318.413 3.299 40 0 DGABRN CC(C)N(C(=O)c1ccco1)c1nnc(-c2cccnc2)s1 ZINC000001345639 180855764 /nfs/dbraw/zinc/85/57/64/180855764.db2.gz QQKZBWZGOZRJGM-UHFFFAOYSA-N 0 0 314.370 3.248 40 0 DGABRN Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)C1CC1 ZINC000001353363 180856353 /nfs/dbraw/zinc/85/63/53/180856353.db2.gz WMTUFRFTRAGXBZ-UHFFFAOYSA-N 0 0 301.371 3.052 40 0 DGABRN CCOc1cc2c(cc1Cc1ccc(OC)cc1OC)OCO2 ZINC000001591339 180876303 /nfs/dbraw/zinc/87/63/03/180876303.db2.gz XRDKRZBEOOYRAQ-UHFFFAOYSA-N 0 0 316.353 3.422 40 0 DGABRN O=S(=O)(Oc1ccc(Br)cc1)c1ccccc1 ZINC000001599345 180877759 /nfs/dbraw/zinc/87/77/59/180877759.db2.gz ZLLOEONYSHSCLI-UHFFFAOYSA-N 0 0 313.172 3.217 40 0 DGABRN COc1ccc(NC(=O)COc2c(C)cccc2C)c(OC)c1 ZINC000003606736 181039299 /nfs/dbraw/zinc/03/92/99/181039299.db2.gz YDKULEJTEBDQSK-UHFFFAOYSA-N 0 0 315.369 3.338 40 0 DGABRN COc1c2occc2c(/C=C/C(C)(C)O)c2ccc(=O)oc21 ZINC000003852213 181049783 /nfs/dbraw/zinc/04/97/83/181049783.db2.gz UIRJIZUSMZDYDO-SOFGYWHQSA-N 0 0 300.310 3.332 40 0 DGABRN CCC(=O)N(CCOC)c1nc(-c2ccc(OC)cc2)cs1 ZINC000004169357 181081245 /nfs/dbraw/zinc/08/12/45/181081245.db2.gz MAHYUUFWUTWYLW-UHFFFAOYSA-N 0 0 320.414 3.208 40 0 DGABRN CC(C)OC(=O)CSc1ncnc2sc3c(c21)CCC3 ZINC000004215381 181085475 /nfs/dbraw/zinc/08/54/75/181085475.db2.gz LKEXHDHOORZICQ-UHFFFAOYSA-N 0 0 308.428 3.224 40 0 DGABRN CCCCOCCOCCOC(=O)c1ccccc1OCC ZINC000004410490 181107619 /nfs/dbraw/zinc/10/76/19/181107619.db2.gz UUTJKJJEXOZCAF-UHFFFAOYSA-N 0 0 310.390 3.075 40 0 DGABRN O=C(c1csc(Nc2ccccc2Cl)n1)N1CCOCC1 ZINC000004690382 181137107 /nfs/dbraw/zinc/13/71/07/181137107.db2.gz CNHAFTPDNGMVQU-UHFFFAOYSA-N 0 0 323.805 3.013 40 0 DGABRN O=S1(=O)c2ccccc2C(O)(c2ccccc2)c2ccccc21 ZINC000004726199 181142999 /nfs/dbraw/zinc/14/29/99/181142999.db2.gz LBVZDBOJWNAZQS-UHFFFAOYSA-N 0 0 322.385 3.117 40 0 DGABRN CCSc1nsc(NC(=O)Nc2cccc(OC)c2)n1 ZINC000004898334 181170086 /nfs/dbraw/zinc/17/00/86/181170086.db2.gz NAPMVEDRRXPHAP-UHFFFAOYSA-N 0 0 310.404 3.303 40 0 DGABRN CCCC(=O)N(CCOC)c1nnc(-c2ccc(F)cc2)s1 ZINC000004880321 181167846 /nfs/dbraw/zinc/16/78/46/181167846.db2.gz SCBXHEVUPWSNNL-UHFFFAOYSA-N 0 0 323.393 3.124 40 0 DGABRN CC(=O)Nc1nc(-c2ccc3c(c2)C[C@@H](C)N3C(C)=O)cs1 ZINC000004892189 181168357 /nfs/dbraw/zinc/16/83/57/181168357.db2.gz NNLWLZOOYAZJHA-SECBINFHSA-N 0 0 315.398 3.066 40 0 DGABRN CC(=O)Nc1ccc(NC[C@H](O)Cn2ccc3ccccc32)cc1 ZINC000004932029 181174267 /nfs/dbraw/zinc/17/42/67/181174267.db2.gz AZJGVFYHZMANFI-SFHVURJKSA-N 0 0 323.396 3.073 40 0 DGABRN CC(C)(C)c1cc(CC2(NCc3ccc(F)cc3)COC2)no1 ZINC000067897841 432045361 /nfs/dbraw/zinc/04/53/61/432045361.db2.gz BYEACUFMIHINAK-UHFFFAOYSA-N 0 0 318.392 3.213 40 0 biogenic,in-vitro DGABRN CCc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1OC ZINC000074935033 191389930 /nfs/dbraw/zinc/38/99/30/191389930.db2.gz GYHYMYOWFPTYSA-UHFFFAOYSA-N 0 0 321.398 3.067 40 0 DGABRN CC(=O)c1cccc(NC(=O)c2ccc3c(c2)nc(C)n3C)c1 ZINC000074957500 191395313 /nfs/dbraw/zinc/39/53/13/191395313.db2.gz BIVVKCLQLXTFKG-UHFFFAOYSA-N 0 0 307.353 3.337 40 0 DGABRN COc1cc([C@@H]2NC(=O)c3ccccc3O2)cc(Cl)c1OC ZINC000004997995 181187456 /nfs/dbraw/zinc/18/74/56/181187456.db2.gz LCIFTEQZBNNLAY-MRXNPFEDSA-N 0 0 319.744 3.178 40 0 DGABRN CC(C)COC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1 ZINC000005003467 181188865 /nfs/dbraw/zinc/18/88/65/181188865.db2.gz SVRGLJLNJPOFHZ-LFIBNONCSA-N 0 0 313.353 3.250 40 0 DGABRN CCCOc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc1 ZINC000005099946 181203361 /nfs/dbraw/zinc/20/33/61/181203361.db2.gz JLMLLJGVUDQKAI-WNKDZCFJSA-N 0 0 323.392 3.177 40 0 DGABRN O=C(Cc1cccc(Br)c1)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000078144103 191825009 /nfs/dbraw/zinc/82/50/09/191825009.db2.gz WFXXKTITUNIKBL-OUCADQQQSA-N 0 0 308.219 3.296 40 0 DGABRN Oc1ccc(NC=Cc2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000005224106 181218877 /nfs/dbraw/zinc/21/88/77/181218877.db2.gz 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CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2)cc1OCC ZINC000020244041 182199703 /nfs/dbraw/zinc/19/97/03/182199703.db2.gz UWSOVUOHICQGDI-KRWDZBQOSA-N 0 0 312.369 3.338 40 0 DGABRN O=C1N[C@H](c2cccc(OC3CSC3)c2)Nc2ccccc21 ZINC000020244048 182200411 /nfs/dbraw/zinc/20/04/11/182200411.db2.gz YHUMXTDQECWXOR-MRXNPFEDSA-N 0 0 312.394 3.035 40 0 DGABRN CCOc1ccccc1CNC(=O)COc1ccc(CC)cc1 ZINC000020481698 182222314 /nfs/dbraw/zinc/22/23/14/182222314.db2.gz XUOPHDBOOSBKKR-UHFFFAOYSA-N 0 0 313.397 3.343 40 0 DGABRN COc1ccc(CC(=O)N[C@@H](C)c2ccc(C)cc2)cc1OC ZINC000020489812 182223751 /nfs/dbraw/zinc/22/37/51/182223751.db2.gz ABDOYYCKCNDHLX-AWEZNQCLSA-N 0 0 313.397 3.432 40 0 DGABRN CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCc1ccccc1 ZINC000020488478 182223807 /nfs/dbraw/zinc/22/38/07/182223807.db2.gz WUEVGTVZRUEHDV-QGZVFWFLSA-N 0 0 301.361 3.342 40 0 DGABRN COc1cccc(C(=O)Nc2ccc(Br)cc2N)c1 ZINC000020520929 182226276 /nfs/dbraw/zinc/22/62/76/182226276.db2.gz ZHPIMYMIDJSENG-UHFFFAOYSA-N 0 0 321.174 3.292 40 0 DGABRN O=C(Cc1ccc(F)cc1)NCCOc1ccc(Cl)cc1 ZINC000021904448 182297752 /nfs/dbraw/zinc/29/77/52/182297752.db2.gz ZHXBQCZCJTURAT-UHFFFAOYSA-N 0 0 307.752 3.217 40 0 DGABRN COc1ccc(Cl)cc1S(=O)(=O)N(C(C)C)C(C)C ZINC000022259063 182315786 /nfs/dbraw/zinc/31/57/86/182315786.db2.gz ULQNNYILBIAENJ-UHFFFAOYSA-N 0 0 305.827 3.156 40 0 DGABRN Cc1ccc(F)cc1NC(=O)c1cn(C)c2ccccc2c1=O ZINC000022234344 182314295 /nfs/dbraw/zinc/31/42/95/182314295.db2.gz WDBYILYPWYQTQU-UHFFFAOYSA-N 0 0 310.328 3.238 40 0 DGABRN COC[C@@H](C)NC(=O)c1sc(Nc2ccc(F)cc2)nc1C ZINC000022246098 182315028 /nfs/dbraw/zinc/31/50/28/182315028.db2.gz AXGRWMQZRRSYCJ-SECBINFHSA-N 0 0 323.393 3.099 40 0 DGABRN CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1cccc(OC)c1 ZINC000022530360 182325761 /nfs/dbraw/zinc/32/57/61/182325761.db2.gz WQFKMTASFOZJAY-KRWDZBQOSA-N 0 0 315.369 3.500 40 0 DGABRN C[C@H](NC(=O)c1cn(C)c2ccccc2c1=O)c1ccc(F)cc1 ZINC000022605998 182327433 /nfs/dbraw/zinc/32/74/33/182327433.db2.gz QWFYQTFDYOWYKR-LBPRGKRZSA-N 0 0 324.355 3.169 40 0 DGABRN O=C(N1CCN(Cc2ccccc2)CC1)C1(c2ccccc2)CC1 ZINC000023239265 182353536 /nfs/dbraw/zinc/35/35/36/182353536.db2.gz ZHCFWJIJKYCMDL-UHFFFAOYSA-N 0 0 320.436 3.063 40 0 DGABRN CC[C@H](Oc1ccccc1)C(=O)NCCOc1ccc(C)cc1 ZINC000023038729 182345768 /nfs/dbraw/zinc/34/57/68/182345768.db2.gz YBZUKZFHCFECAC-SFHVURJKSA-N 0 0 313.397 3.348 40 0 DGABRN O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cn2cccn2)o1 ZINC000027981508 182501725 /nfs/dbraw/zinc/50/17/25/182501725.db2.gz IRUZEPDFCAHRBO-KRWDZBQOSA-N 0 0 321.380 3.332 40 0 DGABRN CC(=O)c1cccc(NC(=O)Nc2nnc(C3CC3)s2)c1 ZINC000028227114 182513466 /nfs/dbraw/zinc/51/34/66/182513466.db2.gz VDFXOABBJQHGEI-UHFFFAOYSA-N 0 0 302.359 3.262 40 0 DGABRN C[C@@H](NC(=O)[C@H]1CC(=O)c2cc(F)ccc2O1)c1ccccc1 ZINC000027986929 182502474 /nfs/dbraw/zinc/50/24/74/182502474.db2.gz USMVCGZWEZGAGN-PIGZYNQJSA-N 0 0 313.328 3.037 40 0 DGABRN CCn1c(SCc2ccc(F)cc2)nnc1-c1cnn(C)c1 ZINC000032604371 182649409 /nfs/dbraw/zinc/64/94/09/182649409.db2.gz FTMQWSRJYOASBH-UHFFFAOYSA-N 0 0 317.393 3.130 40 0 DGABRN O=C1C[C@H](Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1F ZINC000101276434 193810498 /nfs/dbraw/zinc/81/04/98/193810498.db2.gz VLUQINKMOLUBPD-ZDUSSCGKSA-N 0 0 318.735 3.223 40 0 DGABRN CS(=O)(=O)c1cccc(-c2csc([C@H]3CCCO3)n2)c1 ZINC000283864104 217789080 /nfs/dbraw/zinc/78/90/80/217789080.db2.gz IKMOHGPHXAQERE-CYBMUJFWSA-N 0 0 309.412 3.065 40 0 DGABRN Cc1cccc(N2C(=O)C[C@H](Nc3cc(C)ccc3C)C2=O)c1 ZINC000036635357 182831514 /nfs/dbraw/zinc/83/15/14/182831514.db2.gz YBMRQOGIZYOKOY-KRWDZBQOSA-N 0 0 308.381 3.356 40 0 DGABRN CCc1ccc(N2C(=O)C[C@@H](Nc3ccccc3C)C2=O)cc1 ZINC000036635566 182831924 /nfs/dbraw/zinc/83/19/24/182831924.db2.gz NFHRRZPGUMCRFV-QGZVFWFLSA-N 0 0 308.381 3.301 40 0 DGABRN COc1cccc(O[C@H](C)C(=O)NCCCc2ccccc2)c1 ZINC000038756473 183009077 /nfs/dbraw/zinc/00/90/77/183009077.db2.gz SKDIFPFFZBCLSJ-OAHLLOKOSA-N 0 0 313.397 3.212 40 0 DGABRN COC(=O)c1cc2c(ccn([C@H](C)c3ccccc3)c2=O)nc1C ZINC000038784277 183010075 /nfs/dbraw/zinc/01/00/75/183010075.db2.gz QMIZEYNKSIOMJU-CYBMUJFWSA-N 0 0 322.364 3.101 40 0 DGABRN CCNC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000038832144 183011291 /nfs/dbraw/zinc/01/12/91/183011291.db2.gz VLZREVRCEJWCTL-LLVKDONJSA-N 0 0 315.244 3.342 40 0 DGABRN Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2ccnn21 ZINC000038829545 183011496 /nfs/dbraw/zinc/01/14/96/183011496.db2.gz YVQGGSJENHNJGB-UHFFFAOYSA-N 0 0 320.274 3.309 40 0 DGABRN CCCSc1nnc(NC(=O)COc2cccc(C)c2)s1 ZINC000039989122 183027593 /nfs/dbraw/zinc/02/75/93/183027593.db2.gz ZQLNFFNRIFHAJK-UHFFFAOYSA-N 0 0 323.443 3.366 40 0 DGABRN Cc1oc(-c2ccc(N)cc2)nc1CNC(=O)OC(C)(C)C ZINC000039320617 183016485 /nfs/dbraw/zinc/01/64/85/183016485.db2.gz QHXMMKIPLDBPOZ-UHFFFAOYSA-N 0 0 303.362 3.257 40 0 DGABRN Cc1ccnc(OC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 ZINC000039954093 183023859 /nfs/dbraw/zinc/02/38/59/183023859.db2.gz MYHQPKWHDLMZJJ-CQSZACIVSA-N 0 0 306.406 3.416 40 0 DGABRN O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccccc1 ZINC000039963258 183025444 /nfs/dbraw/zinc/02/54/44/183025444.db2.gz KZJDJSHNTZXHCB-UHFFFAOYSA-N 0 0 312.756 3.294 40 0 DGABRN CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)c1ccc(-n3ccnc3)nc1)C2 ZINC000040079981 183031775 /nfs/dbraw/zinc/03/17/75/183031775.db2.gz TUNDSAYIPIRMJW-QMTMVMCOSA-N 0 0 324.428 3.212 40 0 DGABRN CSc1nnc(NC(=O)CCCOc2ccccc2)s1 ZINC000040989557 183155112 /nfs/dbraw/zinc/15/51/12/183155112.db2.gz NGZKMXQGQSYXRI-UHFFFAOYSA-N 0 0 309.416 3.058 40 0 DGABRN Cc1ccc(NC(=O)C(=O)NCc2cccc(Cl)c2)c(C)c1 ZINC000042646320 183293159 /nfs/dbraw/zinc/29/31/59/183293159.db2.gz FAFZUAWSHANDRM-UHFFFAOYSA-N 0 0 316.788 3.212 40 0 DGABRN O=C(NCc1cccc(Cl)c1)C(=O)Nc1ccccc1Cl ZINC000042645734 183293231 /nfs/dbraw/zinc/29/32/31/183293231.db2.gz MRJPYGAXXGQKAJ-UHFFFAOYSA-N 0 0 323.179 3.248 40 0 DGABRN COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(F)cc1C ZINC000042669050 183295529 /nfs/dbraw/zinc/29/55/29/183295529.db2.gz NPPZPJCBQAIHPD-LBPRGKRZSA-N 0 0 323.389 3.182 40 0 DGABRN COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(F)cc1C ZINC000042669051 183295531 /nfs/dbraw/zinc/29/55/31/183295531.db2.gz 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285012781 /nfs/dbraw/zinc/01/27/81/285012781.db2.gz BYXMVCRHLWBFFG-FQPOAREZSA-N 0 0 307.271 3.017 40 0 DGABRN Cn1c(CN2CCC[C@@H](c3nccs3)C2)nc2ccccc21 ZINC000157023682 197156557 /nfs/dbraw/zinc/15/65/57/197156557.db2.gz TZYYPKNPMAAVFZ-CYBMUJFWSA-N 0 0 312.442 3.409 40 0 DGABRN O=c1[nH]n(-c2ccccc2)c(=O)c2ccc(-c3ccccc3)cc12 ZINC000016493250 285202163 /nfs/dbraw/zinc/20/21/63/285202163.db2.gz KJJGQSSDXMZNEG-UHFFFAOYSA-N 0 0 314.344 3.346 40 0 DGABRN O=c1[nH]c2ccccc2c(=O)n1-c1cc(Cl)cc(Cl)c1 ZINC000015424771 285210946 /nfs/dbraw/zinc/21/09/46/285210946.db2.gz ORXGNQYJSBESIY-UHFFFAOYSA-N 0 0 307.136 3.398 40 0 DGABRN C[C@@H](C(=O)N1CCCCC1)N1c2cccc3cccc(c23)C1=O ZINC000408545240 533197990 /nfs/dbraw/zinc/19/79/90/533197990.db2.gz JNPKBSGWBQXRMZ-ZDUSSCGKSA-N 0 0 308.381 3.201 40 0 DGABRN Cc1ccc2c(CC(=O)N3CC[C@H](c4cc[nH]n4)C3)coc2c1 ZINC000257259921 256620074 /nfs/dbraw/zinc/62/00/74/256620074.db2.gz LAQZGSOFJIKQLN-ZDUSSCGKSA-N 0 0 309.369 3.023 40 0 DGABRN 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YFVONBFNBGDPMT-CYBMUJFWSA-N 0 0 305.447 3.100 40 0 DGABRN CC(C)OCc1nn(C)c2c1CCN(Cc1ccc(F)cc1)C2 ZINC000096058972 431937294 /nfs/dbraw/zinc/93/72/94/431937294.db2.gz NNXDINFQTZAAKB-UHFFFAOYSA-N 0 0 317.408 3.043 40 0 DGABRN c1csc(CN2CCC3(C[C@@H](c4cccnc4)CO3)CC2)n1 ZINC000096073002 431937919 /nfs/dbraw/zinc/93/79/19/431937919.db2.gz OKMFAUSQYYQAAJ-OAHLLOKOSA-N 0 0 315.442 3.077 40 0 DGABRN Clc1cccc(CN2CCOC[C@H](Oc3cccnc3)C2)c1 ZINC000096113206 431938514 /nfs/dbraw/zinc/93/85/14/431938514.db2.gz RNAYJHSXLOATBH-QGZVFWFLSA-N 0 0 318.804 3.015 40 0 biogenic,in-vitro DGABRN c1csc(C[N@H+]2CC[C@@H]3O[C@@H](COCC4CC4)CC[C@@H]32)c1 ZINC000096186687 431941869 /nfs/dbraw/zinc/94/18/69/431941869.db2.gz UQOWGYIJVJDZDZ-PVAVHDDUSA-N 0 0 307.459 3.297 40 0 DGABRN CCOC[C@@H]1CN(Cc2ccsc2)Cc2cn(CC)nc21 ZINC000096198081 431942272 /nfs/dbraw/zinc/94/22/72/431942272.db2.gz XBZIQLBJIZUOCK-HNNXBMFYSA-N 0 0 305.447 3.100 40 0 DGABRN COCC[C@H]1COC2(C1)CCN(C(=O)C1CCCCC1)CC2 ZINC000096220244 431942997 /nfs/dbraw/zinc/94/29/97/431942997.db2.gz BXSVKKGVTBCQAK-OAHLLOKOSA-N 0 0 309.450 3.001 40 0 DGABRN Cc1nc(CN2CCN(CC3CC3)c3ncccc3C2)cs1 ZINC000096198910 431943032 /nfs/dbraw/zinc/94/30/32/431943032.db2.gz KAULGIZKFNSNOR-UHFFFAOYSA-N 0 0 314.458 3.079 40 0 DGABRN CC(=O)Nc1ccc(/C=C/C(=O)N2CCS[C@@H](C)[C@@H]2C)cc1 ZINC000096411132 431946373 /nfs/dbraw/zinc/94/63/73/431946373.db2.gz IAXFEWBPDHNVRQ-BNDLJXMOSA-N 0 0 318.442 3.011 40 0 DGABRN CS(=O)(=O)c1snnc1-c1ccc(-c2ccccc2)cc1 ZINC000096525378 431955551 /nfs/dbraw/zinc/95/55/51/431955551.db2.gz ZSKDODYLIQBJKM-UHFFFAOYSA-N 0 0 316.407 3.276 40 0 DGABRN C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccc2c(c1)CCC2 ZINC000053388114 431962905 /nfs/dbraw/zinc/96/29/05/431962905.db2.gz PEASXPBVJCODEO-BFUOFWGJSA-N 0 0 323.392 3.193 40 0 DGABRN Cc1ccccc1N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100849936 431983207 /nfs/dbraw/zinc/98/32/07/431983207.db2.gz BJQYFVJUJMCXFN-HNNXBMFYSA-N 0 0 314.772 3.392 40 0 DGABRN COc1cccc(N2C(=O)C[C@@H](Nc3ccc(C)c(C)c3)C2=O)c1 ZINC000101275897 431983959 /nfs/dbraw/zinc/98/39/59/431983959.db2.gz MWFKYYSZLJFBMV-QGZVFWFLSA-N 0 0 324.380 3.056 40 0 DGABRN CCc1ccccc1N[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000101276391 431984121 /nfs/dbraw/zinc/98/41/21/431984121.db2.gz WKISMEPNHQOHFT-HNNXBMFYSA-N 0 0 312.344 3.132 40 0 DGABRN Cc1ccc(N[C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000101275323 431984233 /nfs/dbraw/zinc/98/42/33/431984233.db2.gz UUXYQVKWXYRPFZ-INIZCTEOSA-N 0 0 308.381 3.356 40 0 DGABRN CCO[C@@H]1CCOC2(CN(Cc3ccc4ccccc4n3)C2)C1 ZINC000248379848 432283907 /nfs/dbraw/zinc/28/39/07/432283907.db2.gz OCOBJCKAEWYMJQ-QGZVFWFLSA-N 0 0 312.413 3.005 40 0 DGABRN Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1ccncc1Cl ZINC000270838949 432296337 /nfs/dbraw/zinc/29/63/37/432296337.db2.gz MDTOMMOZOMQZTL-CYBMUJFWSA-N 0 0 304.781 3.052 40 0 DGABRN CCCC[C@H](CC)CNC(=O)C(=O)Nc1ccc(F)cc1F ZINC000059773245 431999067 /nfs/dbraw/zinc/99/90/67/431999067.db2.gz HMLULWXYMSLIMK-NSHDSACASA-N 0 0 312.360 3.236 40 0 DGABRN O=C(Oc1ccccc1Cl)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000253616507 432401711 /nfs/dbraw/zinc/40/17/11/432401711.db2.gz KUOVVECCDSNRPZ-LBPRGKRZSA-N 0 0 315.756 3.299 40 0 DGABRN Cc1nc2sccn2c1CN1CCCC[C@@H]1c1cc[nH]n1 ZINC000257217850 432417832 /nfs/dbraw/zinc/41/78/32/432417832.db2.gz DAWMDPRPCGVOOR-CYBMUJFWSA-N 0 0 301.419 3.155 40 0 DGABRN Cc1cc2nc([C@H]3CCCCN3Cc3cc(C)on3)ccn2n1 ZINC000257204176 432418007 /nfs/dbraw/zinc/41/80/07/432418007.db2.gz ATINKRMNMZPION-MRXNPFEDSA-N 0 0 311.389 3.061 40 0 DGABRN Cc1c[nH]c([C@@H]2CCN(C(=O)CCc3c[nH]c4ccccc34)C2)n1 ZINC000257206737 432418320 /nfs/dbraw/zinc/41/83/20/432418320.db2.gz BESOIDZPEJDANQ-OAHLLOKOSA-N 0 0 322.412 3.148 40 0 DGABRN Cc1nc(C2(C)CCN(c3ccncn3)CC2)c2sccn12 ZINC000257219441 432418617 /nfs/dbraw/zinc/41/86/17/432418617.db2.gz DGTWFDJVCKQQES-UHFFFAOYSA-N 0 0 313.430 3.052 40 0 DGABRN CCOc1ccccc1CN1CCCC[C@H]1c1ccnc(N)n1 ZINC000257207536 432419016 /nfs/dbraw/zinc/41/90/16/432419016.db2.gz BIFBJMZXUPAHAM-INIZCTEOSA-N 0 0 312.417 3.185 40 0 DGABRN CNc1cc([C@@H]2CCCN2C(=O)CC2CCCC2)nc(C)n1 ZINC000257237108 432420014 /nfs/dbraw/zinc/42/00/14/432420014.db2.gz HFEUCINPYLVKCO-HNNXBMFYSA-N 0 0 302.422 3.071 40 0 DGABRN CC(=O)N1CCC[C@@H](Cc2ccc(-c3nc(C)cs3)nc2)C1 ZINC000257223166 432420195 /nfs/dbraw/zinc/42/01/95/432420195.db2.gz DWFJXFLSRJWIGS-HNNXBMFYSA-N 0 0 315.442 3.315 40 0 DGABRN CN(C)c1cccc(CC[C@H]2CCCCN2C(=O)C2CCC2)n1 ZINC000257236927 432420473 /nfs/dbraw/zinc/42/04/73/432420473.db2.gz HEJALEIZCAXGGE-QGZVFWFLSA-N 0 0 315.461 3.261 40 0 DGABRN COc1cccc(CN2CCC[C@@H]2c2nc(C)cn2C)c1F ZINC000257234761 432421279 /nfs/dbraw/zinc/42/12/79/432421279.db2.gz GUYMNGUJRZNJOG-CQSZACIVSA-N 0 0 303.381 3.213 40 0 DGABRN CNc1cc([C@H]2CCCN2C(=O)CC2CCCC2)nc(C)n1 ZINC000257237109 432421463 /nfs/dbraw/zinc/42/14/63/432421463.db2.gz HFEUCINPYLVKCO-OAHLLOKOSA-N 0 0 302.422 3.071 40 0 DGABRN COc1cccc(C(=O)N2CCC[C@@H]2CCc2ccncc2)c1 ZINC000257237916 432421734 /nfs/dbraw/zinc/42/17/34/432421734.db2.gz HITZZGAZTYCABP-QGZVFWFLSA-N 0 0 310.397 3.328 40 0 DGABRN O=C(c1ccsc1)N1CCCC[C@@H]1c1ccn2ccnc2n1 ZINC000257238405 432422522 /nfs/dbraw/zinc/42/25/22/432422522.db2.gz HKVNDUFPFMDBEH-CQSZACIVSA-N 0 0 312.398 3.158 40 0 DGABRN Cc1c[nH]c([C@H]2CCN(C(=O)c3c(C)oc4c3CCCC4)C2)n1 ZINC000257242964 432423212 /nfs/dbraw/zinc/42/32/12/432423212.db2.gz IEXUFUCGKOCGKQ-ZDUSSCGKSA-N 0 0 313.401 3.128 40 0 DGABRN Cc1cn(C)c([C@H]2CCCN2C(=O)c2cccc3ncccc32)n1 ZINC000257248958 432423397 /nfs/dbraw/zinc/42/33/97/432423397.db2.gz JFZJCOOCBQZTPU-QGZVFWFLSA-N 0 0 320.396 3.254 40 0 DGABRN Cc1ccc(C(=O)N2CCC[C@@H]2CCc2ccnc(C)c2)cn1 ZINC000257262982 432425072 /nfs/dbraw/zinc/42/50/72/432425072.db2.gz LNWGGTGCGRKSCZ-GOSISDBHSA-N 0 0 309.413 3.331 40 0 DGABRN Cc1c[nH]c([C@H]2CCN(C(=O)c3csc4c3CCCC4)C2)n1 ZINC000257261078 432425905 /nfs/dbraw/zinc/42/59/05/432425905.db2.gz LFQBYUFXFVYFLA-LBPRGKRZSA-N 0 0 315.442 3.288 40 0 DGABRN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cccn3C)N21 ZINC000260766187 432427031 /nfs/dbraw/zinc/42/70/31/432427031.db2.gz JFDTUXYKYFEBFE-WQVCFCJDSA-N 0 0 312.442 3.400 40 0 DGABRN Cc1ccc(OCC(=O)NCCOCc2ccccc2)cc1C ZINC000177051086 432579284 /nfs/dbraw/zinc/57/92/84/432579284.db2.gz NPJKGMOIVPMVDM-UHFFFAOYSA-N 0 0 313.397 3.015 40 0 DGABRN Cc1nc(NC(=O)NC2CCCCC2)nc2c1C(=O)C[C@H](C)C2 ZINC000013636317 281956234 /nfs/dbraw/zinc/95/62/34/281956234.db2.gz LBEYVCNQQHTNQD-SNVBAGLBSA-N 0 0 316.405 3.004 40 0 DGABRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1cccc(Cl)c1 ZINC000216953738 432652037 /nfs/dbraw/zinc/65/20/37/432652037.db2.gz WESFOWSYIUVRSM-UHFFFAOYSA-N 0 0 312.756 3.391 40 0 DGABRN Nc1ccc(OCc2cccc(Br)c2)c(CO)c1 ZINC000216853778 432652583 /nfs/dbraw/zinc/65/25/83/432652583.db2.gz CTRBWHQZJLRSFL-UHFFFAOYSA-N 0 0 308.175 3.103 40 0 DGABRN CC(=O)c1cccc(Nc2ccc(N)cc2C(=O)NC(C)C)c1 ZINC000225483575 432692606 /nfs/dbraw/zinc/69/26/06/432692606.db2.gz HJIKCMYVIYTVIA-UHFFFAOYSA-N 0 0 311.385 3.353 40 0 DGABRN CCC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)N[C@H](C)CC ZINC000225490861 432692676 /nfs/dbraw/zinc/69/26/76/432692676.db2.gz DWXSVEDKFUITKJ-GDBMZVCRSA-N 0 0 304.434 3.119 40 0 DGABRN COc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2)cn1 ZINC000225471143 432692893 /nfs/dbraw/zinc/69/28/93/432692893.db2.gz HXKZTFOYEFIQSG-LBPRGKRZSA-N 0 0 301.415 3.446 40 0 DGABRN Cc1ccc(OC[C@H](C)NC(=S)Nc2ncccc2C)cc1 ZINC000225643491 432693801 /nfs/dbraw/zinc/69/38/01/432693801.db2.gz AVRDLEOJEDNIRM-AWEZNQCLSA-N 0 0 315.442 3.452 40 0 DGABRN COc1ccccc1CCCNC(=S)Nc1cccnc1 ZINC000225551924 432694328 /nfs/dbraw/zinc/69/43/28/432694328.db2.gz KLGAJIUESAHQHG-UHFFFAOYSA-N 0 0 301.415 3.009 40 0 DGABRN Cc1nccn1-c1ccc(CNC(=O)Cc2cccs2)cc1 ZINC000225739529 432696674 /nfs/dbraw/zinc/69/66/74/432696674.db2.gz AJXHSALYBUUZSK-UHFFFAOYSA-N 0 0 311.410 3.101 40 0 DGABRN O=C(NCc1ccco1)c1snnc1-c1ccc(Cl)cc1 ZINC000225769110 432697095 /nfs/dbraw/zinc/69/70/95/432697095.db2.gz XOSYTUUYUNEOMN-UHFFFAOYSA-N 0 0 319.773 3.382 40 0 DGABRN Cc1ccc(NC(=S)NCCOc2ccccc2Cl)nc1 ZINC000225780873 432697270 /nfs/dbraw/zinc/69/72/70/432697270.db2.gz PNQULPGTQJTLMC-UHFFFAOYSA-N 0 0 321.833 3.409 40 0 DGABRN CN(Cc1ccccc1)C(=O)c1snnc1-c1ccccc1 ZINC000225759895 432697364 /nfs/dbraw/zinc/69/73/64/432697364.db2.gz PCPHRCSFPVMNER-UHFFFAOYSA-N 0 0 309.394 3.477 40 0 DGABRN Cc1ccnc(NC(=S)NCCCN(C)c2ccccc2)c1 ZINC000225749207 432697487 /nfs/dbraw/zinc/69/74/87/432697487.db2.gz NQUHLRBLBSYCKL-UHFFFAOYSA-N 0 0 314.458 3.203 40 0 DGABRN O=C(NCCCN1CCc2ccccc21)NC1CCCCC1 ZINC000225756537 432697495 /nfs/dbraw/zinc/69/74/95/432697495.db2.gz VYOIXHIJKPEJTJ-UHFFFAOYSA-N 0 0 301.434 3.071 40 0 DGABRN CCOC(=O)c1cc(NC(=O)[C@@](C)(CC)OC)ccc1OCC ZINC000225790619 432697593 /nfs/dbraw/zinc/69/75/93/432697593.db2.gz LQIIRAYIUBMPRO-QGZVFWFLSA-N 0 0 323.389 3.016 40 0 DGABRN COc1cccc(-c2nnsc2C(=O)NC2CCCCC2)c1 ZINC000225764504 432697978 /nfs/dbraw/zinc/69/79/78/432697978.db2.gz UDHAHQCJEKVGHF-UHFFFAOYSA-N 0 0 317.414 3.276 40 0 DGABRN O=C(CCc1nc(-c2cccc(F)c2)no1)NC1CCCCC1 ZINC000225798388 432698134 /nfs/dbraw/zinc/69/81/34/432698134.db2.gz INSLPAXYKVFVQZ-UHFFFAOYSA-N 0 0 317.364 3.257 40 0 DGABRN COC(=O)c1cccc(NC(=S)NC2(C3CC3)CCCC2)c1 ZINC000225863002 432700480 /nfs/dbraw/zinc/70/04/80/432700480.db2.gz QTMBSLLHXGNBBL-UHFFFAOYSA-N 0 0 318.442 3.482 40 0 DGABRN COCCC1(NC(=S)Nc2cccc(OC)c2)CCCC1 ZINC000225846883 432700535 /nfs/dbraw/zinc/70/05/35/432700535.db2.gz LZFDCJPZPZDWHH-UHFFFAOYSA-N 0 0 308.447 3.331 40 0 DGABRN COc1cccc(OC)c1CCC(=O)N(C)c1ccc(F)cc1 ZINC000225993395 432701409 /nfs/dbraw/zinc/70/14/09/432701409.db2.gz JGSOAEFPNNMFMF-UHFFFAOYSA-N 0 0 317.360 3.439 40 0 DGABRN CCCn1nc(-c2ccc(C)c(C)c2)cc(C(=O)OCC)c1=O ZINC000225965688 432701689 /nfs/dbraw/zinc/70/16/89/432701689.db2.gz YXRKCYQXCLBFQX-UHFFFAOYSA-N 0 0 314.385 3.114 40 0 DGABRN Cc1cc(C)nc(Nc2cccc(C(=O)N3CCCCC3)c2)n1 ZINC000225915557 432702151 /nfs/dbraw/zinc/70/21/51/432702151.db2.gz DHXKZGDPTZWUPI-UHFFFAOYSA-N 0 0 310.401 3.463 40 0 DGABRN CCc1nc2cc(C(=O)NCCc3ccccc3)ccc2n1C ZINC000225896015 432702258 /nfs/dbraw/zinc/70/22/58/432702258.db2.gz FSNMXIFRCHARCV-UHFFFAOYSA-N 0 0 307.397 3.108 40 0 DGABRN 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331578453 /nfs/dbraw/zinc/57/84/53/331578453.db2.gz FCPKADIBDDZHFO-ZDUSSCGKSA-N 0 0 316.426 3.485 40 0 DGABRN CCCC(=O)NC[C@H]1CC[C@H](c2ccnc3cc(C)nn32)CC1 ZINC000257333629 331963431 /nfs/dbraw/zinc/96/34/31/331963431.db2.gz YCJCYDPOVQVMMV-SHTZXODSSA-N 0 0 314.433 3.228 40 0 DGABRN Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1Cl ZINC000014257707 333151046 /nfs/dbraw/zinc/15/10/46/333151046.db2.gz YIGIYTSPZPBTNL-UHFFFAOYSA-N 0 0 318.829 3.453 40 0 DGABRN COc1ccc(C(=O)Nc2c(C)cc(C)cc2N)cc1OC ZINC000070462847 500845880 /nfs/dbraw/zinc/84/58/80/500845880.db2.gz VWMAYLOULJHTKP-UHFFFAOYSA-N 0 0 300.358 3.155 40 0 DGABRN O=C(Sc1nnc(COc2ccccc2)o1)c1ccco1 ZINC000408617662 534570529 /nfs/dbraw/zinc/57/05/29/534570529.db2.gz BARKXGTXOQKBGO-UHFFFAOYSA-N 0 0 302.311 3.174 40 0 DGABRN Cc1cccc(C(=O)N(C)Cc2nnc(-c3ccccc3)o2)c1 ZINC000408714519 534584865 /nfs/dbraw/zinc/58/48/65/534584865.db2.gz SPOXAZPGNJTWKL-UHFFFAOYSA-N 0 0 307.353 3.317 40 0 DGABRN CCNc1nc(NCc2cccs2)cc(-c2ccccc2)n1 ZINC000328958515 527996238 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ZINC000255189637 568417049 /nfs/dbraw/zinc/41/70/49/568417049.db2.gz RFHDDLZMRASZNJ-UHFFFAOYSA-N 0 0 309.321 3.427 40 0 DGABRN CCC(=O)N1N=C(c2ccc[nH]2)C[C@@H]1c1cccc2nccnc21 ZINC000095115957 657434003 /nfs/dbraw/zinc/43/40/03/657434003.db2.gz XNHSNBSLHVTPQO-MRXNPFEDSA-N 0 0 319.368 3.046 40 0 DGABRN Cc1ccc(F)cc1NC(=S)Nc1ccc(C(N)=O)cc1 ZINC000071761581 660144904 /nfs/dbraw/zinc/14/49/04/660144904.db2.gz NHRQQFVYBSVKCX-UHFFFAOYSA-N 0 0 303.362 3.042 40 0 DGABRN COC1=CC2=CN(Cc3ccccc3)C(=O)CC[C@H]2C=C1OC ZINC000604933957 1176757107 /nfs/dbraw/zinc/75/71/07/1176757107.db2.gz MHLOGFJSVCLOLZ-HNNXBMFYSA-N 0 0 311.381 3.383 40 0 DGABRN FC(F)(F)c1cc2n[nH]c(I)c2s1 ZINC001771591575 1177701218 /nfs/dbraw/zinc/70/12/18/1177701218.db2.gz SVBNXHVVNZTTPL-UHFFFAOYSA-N 0 0 318.061 3.248 40 0 DGABRN Cc1c(Br)c(C(=O)Nc2cccc(C)c2C)nn1C ZINC000028304197 1193322454 /nfs/dbraw/zinc/32/24/54/1193322454.db2.gz OVZVYQRYWXNMBY-UHFFFAOYSA-N 0 0 322.206 3.360 40 0 DGABRN Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nc(C)cc(C)n1 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ZINC000032610588 1193899685 /nfs/dbraw/zinc/89/96/85/1193899685.db2.gz XTWRYPVIOVFBER-UHFFFAOYSA-N 0 0 307.756 3.463 40 0 DGABRN COc1ccc([C@@H](C)Nc2nc(C)nc3c(C)nn(C)c32)cc1 ZINC000032650625 1193899745 /nfs/dbraw/zinc/89/97/45/1193899745.db2.gz GICCZLWTAGEBGP-SNVBAGLBSA-N 0 0 311.389 3.162 40 0 DGABRN COc1cccc(C(=O)Nc2ccc(N)cc2Br)c1 ZINC000036738574 1193922013 /nfs/dbraw/zinc/92/20/13/1193922013.db2.gz OJRJQXHASUYZSA-UHFFFAOYSA-N 0 0 321.174 3.292 40 0 DGABRN O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc[n+]([O-])cc1 ZINC000046085462 1194353624 /nfs/dbraw/zinc/35/36/24/1194353624.db2.gz PAJMVHFZOVNKMF-UHFFFAOYSA-N 0 0 316.666 3.245 40 0 DGABRN Cc1ccc(NC(=O)C[C@H](C)CC(=O)Nc2ccccn2)cc1 ZINC000199411984 1201701738 /nfs/dbraw/zinc/70/17/38/1201701738.db2.gz LAOQMBUJJWNSBM-AWEZNQCLSA-N 0 0 311.385 3.384 40 0 DGABRN COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2NC(C)=O ZINC001740816690 1203279276 /nfs/dbraw/zinc/27/92/76/1203279276.db2.gz PFLDNYYZHUYTTQ-UHFFFAOYSA-N 0 0 300.358 3.466 40 0 DGABRN O[C@@H](CCC1OCCCO1)c1cccc(Br)c1 ZINC000095728411 185383403 /nfs/dbraw/zinc/38/34/03/185383403.db2.gz QTVYVEDNUOLGSZ-LBPRGKRZSA-N 0 0 301.180 3.026 40 0 DGABRN CCOC(=O)CCCOc1cc(Br)ccc1F ZINC000095738541 185383904 /nfs/dbraw/zinc/38/39/04/185383904.db2.gz VDCCZYSXLRJYOQ-UHFFFAOYSA-N 0 0 305.143 3.310 40 0 DGABRN Cc1ccc(C(=O)N2CCn3c(ncc3-c3cccc(C)c3)C2)o1 ZINC000306139666 231090190 /nfs/dbraw/zinc/09/01/90/231090190.db2.gz TWZWZBBUWIFREM-UHFFFAOYSA-N 0 0 321.380 3.416 40 0 DGABRN Oc1cccc(Nc2cc(-c3ccccc3)nc(NC3CC3)n2)c1 ZINC000328958994 231399187 /nfs/dbraw/zinc/39/91/87/231399187.db2.gz ASHZNVKAGNSXMP-UHFFFAOYSA-N 0 0 318.380 3.011 40 0 DGABRN CCCSc1nnc(NC(=O)Cc2ccccc2F)s1 ZINC000225452353 201711479 /nfs/dbraw/zinc/71/14/79/201711479.db2.gz CZFLBOFZCTZBGS-UHFFFAOYSA-N 0 0 311.407 3.361 40 0 DGABRN CC[C@@H](NC(=O)N1CCC[C@H]1c1cc(C)no1)c1nccs1 ZINC000331373002 529610485 /nfs/dbraw/zinc/61/04/85/529610485.db2.gz APZORMHNMSTLBB-NEPJUHHUSA-N 0 0 320.418 3.437 40 0 DGABRN 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309.394 3.321 40 0 DGABRN CC(C)c1noc([C@H](C)N2CCO[C@@H](c3cccs3)C2)n1 ZINC000247645241 432244264 /nfs/dbraw/zinc/24/42/64/432244264.db2.gz WAILRKFUWJGGHR-NWDGAFQWSA-N 0 0 307.419 3.389 40 0 DGABRN CC[C@H](C)[C@H](CC)C(=O)NC(=O)NC(=O)[C@@H](CC)[C@@H](C)CC ZINC000004705919 287711260 /nfs/dbraw/zinc/71/12/60/287711260.db2.gz MIVQLJVKKVNMRL-XUXIUFHCSA-N 0 0 312.454 3.483 40 0 DGABRN O=C1N/C(=C/C=C\c2ccccc2)C(=O)N1Cc1ccccc1 ZINC000409198655 275021408 /nfs/dbraw/zinc/02/14/08/275021408.db2.gz CQSVUSGZTRHXCE-KSTYKBLMSA-N 0 0 304.349 3.336 40 0 DGABRN Brc1c(-c2ccc3c(c2)OCO3)nc2ccccn21 ZINC000006740844 275367904 /nfs/dbraw/zinc/36/79/04/275367904.db2.gz ZJNFLKGMIVWONH-UHFFFAOYSA-N 0 0 317.142 3.493 40 0 DGABRN CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc1 ZINC000015962781 276019699 /nfs/dbraw/zinc/01/96/99/276019699.db2.gz LXKDCMXDCMYIEL-RMHZUWNSSA-N 0 0 311.381 3.177 40 0 DGABRN CC(=O)O[C@@H]1c2ccccc2C[C@]2(OC(C)=O)c3ccccc3[C@H]12 ZINC000005049061 277093767 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C[C@@H]1c2ncc(COCC3CC3)n2CCN1Cc1cccs1 ZINC000096109734 431938475 /nfs/dbraw/zinc/93/84/75/431938475.db2.gz DNCACVBCPCFVGG-CYBMUJFWSA-N 0 0 317.458 3.448 40 0 DGABRN O=C(CC1CC1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1 ZINC000096109349 431938799 /nfs/dbraw/zinc/93/87/99/431938799.db2.gz SLQIBYXORHONSW-APWZRJJASA-N 0 0 314.429 3.027 40 0 DGABRN CO[C@H]1CCN(C(=O)c2cc(C)ccn2)C[C@@H]1Cc1ccccc1 ZINC000096111185 431939215 /nfs/dbraw/zinc/93/92/15/431939215.db2.gz IQYBVFCDDCZXIV-HKUYNNGSSA-N 0 0 324.424 3.110 40 0 DGABRN Cc1cc2nc(CO[C@H]3CN(C4CCC4)C[C@H]3F)[nH]c2cc1C ZINC000096112334 431939239 /nfs/dbraw/zinc/93/92/39/431939239.db2.gz MHXJOKVOQNSTET-PBHICJAKSA-N 0 0 317.408 3.271 40 0 biogenic,in-vitro DGABRN COCCc1nc(N)cc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000049467731 431939943 /nfs/dbraw/zinc/93/99/43/431939943.db2.gz ROZKGWXHMHRNGP-UHFFFAOYSA-N 0 0 312.295 3.010 40 0 DGABRN CC(C)(C)C(=O)N1CCC2(C[C@@H](Oc3ccccc3)CO2)CC1 ZINC000096221887 431942200 /nfs/dbraw/zinc/94/22/00/431942200.db2.gz 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/nfs/dbraw/zinc/98/41/58/431984158.db2.gz DINUMHFRCTYLRJ-CQSZACIVSA-N 0 0 314.772 3.392 40 0 DGABRN Cc1cccc(N2C(=O)C[C@H](Nc3ccccc3C)C2=O)c1C ZINC000101275266 431984201 /nfs/dbraw/zinc/98/42/01/431984201.db2.gz VMWKRWXLXQPQDG-INIZCTEOSA-N 0 0 308.381 3.356 40 0 DGABRN Cc1ccccc1OC[C@@H](C)NC(=O)COc1ccccc1F ZINC000055694387 431984895 /nfs/dbraw/zinc/98/48/95/431984895.db2.gz MHNFQNFDOYNYFN-CQSZACIVSA-N 0 0 317.360 3.097 40 0 DGABRN CC1(C)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 ZINC000247999280 432261301 /nfs/dbraw/zinc/26/13/01/432261301.db2.gz CNEAFYADRZPYEP-HUGJHKJRSA-N 0 0 320.473 3.322 40 0 biogenic,in-vitro DGABRN C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000253388608 432391239 /nfs/dbraw/zinc/39/12/39/432391239.db2.gz GOKPDKDRPGNKPQ-VBNZEHGJSA-N 0 0 309.365 3.396 40 0 DGABRN C[C@]12CC[C@@H]3[C@H](CC(=O)[C@@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O ZINC000253504580 432398821 /nfs/dbraw/zinc/39/88/21/432398821.db2.gz HMFQSUMWKTYRNZ-VQQDOSSVSA-N 0 0 304.430 3.138 40 0 biogenic,in-vitro DGABRN CCOC(=O)Nc1nn(C(=O)OCC)c2cc(Cl)ccc12 ZINC000255187037 432408832 /nfs/dbraw/zinc/40/88/32/432408832.db2.gz AWRAUHZSNZWIGT-UHFFFAOYSA-N 0 0 311.725 3.263 40 0 DGABRN CC1=C[C@H](O)[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 ZINC000001637026 281696905 /nfs/dbraw/zinc/69/69/05/281696905.db2.gz MXANCGMHRZANOV-JGVFFNPUSA-N 0 0 306.246 3.195 40 0 DGABRN Cc1nn(C(C)C)cc1NCc1cnn(CC(F)(F)F)c1 ZINC000256050400 432415015 /nfs/dbraw/zinc/41/50/15/432415015.db2.gz DVYXWSGRMARSQG-UHFFFAOYSA-N 0 0 301.316 3.143 40 0 DGABRN Cc1c[nH]nc1[C@@H]1CCCCN1C(=O)C1=Cc2ccccc2OC1 ZINC000257199810 432416097 /nfs/dbraw/zinc/41/60/97/432416097.db2.gz AAXFJQHVBKNDLI-INIZCTEOSA-N 0 0 323.396 3.248 40 0 DGABRN Cc1c[nH]nc1[C@@H]1CCCN(C(=O)c2cccc3ncccc32)C1 ZINC000257217955 432418226 /nfs/dbraw/zinc/41/82/26/432418226.db2.gz DBHAJARWXCJUIJ-CQSZACIVSA-N 0 0 320.396 3.286 40 0 DGABRN Cc1c[nH]c([C@H]2CCCN(C(=O)c3ccccc3Cl)C2)n1 ZINC000257216635 432418233 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312.797 3.261 40 0 DGABRN O=C(c1ccccc1)[C@H](c1ccccc1)n1cc(F)ccc1=O ZINC000090557944 185303112 /nfs/dbraw/zinc/30/31/12/185303112.db2.gz VLLOJAUCOUYQAT-SFHVURJKSA-N 0 0 307.324 3.460 40 0 DGABRN COC(=O)c1ccccc1NC(=O)Cn1c(C)cc2ccccc21 ZINC000006964449 190627009 /nfs/dbraw/zinc/62/70/09/190627009.db2.gz SPYXNIFAYKBDMH-UHFFFAOYSA-N 0 0 322.364 3.375 40 0 DGABRN O=C(COc1ccccc1)NCc1cccc(C(F)(F)F)c1 ZINC000014790077 190640037 /nfs/dbraw/zinc/64/00/37/190640037.db2.gz NHJHHXMFVKAUJO-UHFFFAOYSA-N 0 0 309.287 3.401 40 0 DGABRN COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)nc(C)n3C)cc1 ZINC000225893379 201759517 /nfs/dbraw/zinc/75/95/17/201759517.db2.gz YEVOMPDHQSLXOT-GFCCVEGCSA-N 0 0 323.396 3.381 40 0 DGABRN CCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cn1 ZINC000225899869 201761368 /nfs/dbraw/zinc/76/13/68/201761368.db2.gz CMFFMXNQPYTPRA-CXAGYDPISA-N 0 0 306.406 3.404 40 0 DGABRN Cc1c(Br)cc2c(c1C)OC[C@@H](N1CCCC1)C2=O ZINC000055125444 300909017 /nfs/dbraw/zinc/90/90/17/300909017.db2.gz 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HVCIVELHPPBFAB-RYUDHWBXSA-N 0 0 311.451 3.193 40 0 DGABRN C[C@@H](c1ccccn1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000072203886 191076574 /nfs/dbraw/zinc/07/65/74/191076574.db2.gz FHGVPLURQHUYFF-KBPBESRZSA-N 0 0 305.422 3.132 40 0 DGABRN CC(C)(C)OC(=O)NCc1ccc(N2CCCCCC2)nc1 ZINC000072225465 191077130 /nfs/dbraw/zinc/07/71/30/191077130.db2.gz BTYMCDKMRJMPHX-UHFFFAOYSA-N 0 0 305.422 3.487 40 0 DGABRN CCOc1ccccc1CNS(=O)(=O)c1ccc(F)c(C)c1 ZINC000225604556 186282442 /nfs/dbraw/zinc/28/24/42/186282442.db2.gz NIPYUXDBFDRNPG-UHFFFAOYSA-N 0 0 323.389 3.011 40 0 DGABRN COCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1 ZINC000225607701 186282921 /nfs/dbraw/zinc/28/29/21/186282921.db2.gz QMQHTMJHBWZTHZ-QGZVFWFLSA-N 0 0 309.406 3.102 40 0 DGABRN C[C@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC(C)CC1 ZINC000253401172 186306756 /nfs/dbraw/zinc/30/67/56/186306756.db2.gz MOIDABSCFOMWLM-NSHDSACASA-N 0 0 320.414 3.329 40 0 biogenic,in-vitro DGABRN c1csc(-c2nc(N3CCCC3)ncc2-c2cnccn2)c1 ZINC000072338713 191126094 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191139473 /nfs/dbraw/zinc/13/94/73/191139473.db2.gz ODLLIUNEDFRKJC-MRXNPFEDSA-N 0 0 303.369 3.275 40 0 DGABRN Cc1nc(Nc2nccs2)cc([C@H]2CCN2c2cccnc2)n1 ZINC000072384610 191143683 /nfs/dbraw/zinc/14/36/83/191143683.db2.gz QPVNEUIDTSDPGG-CQSZACIVSA-N 0 0 324.413 3.332 40 0 DGABRN Cc1ncsc1C(=O)N1CCC[C@@H](Cc2nccs2)C1 ZINC000072385744 191143865 /nfs/dbraw/zinc/14/38/65/191143865.db2.gz SXNOUTLNJIAYNR-NSHDSACASA-N 0 0 307.444 3.003 40 0 DGABRN Cc1ccc([C@H]2CN(C(=O)c3ccc(Cl)cc3)CCO2)nc1 ZINC000072384951 191144116 /nfs/dbraw/zinc/14/41/16/191144116.db2.gz WJKBUKVGFCEPBS-MRXNPFEDSA-N 0 0 316.788 3.257 40 0 DGABRN Cc1ccc(Cl)cc1NC(=O)CSC1=NCCS1 ZINC000000417577 180782584 /nfs/dbraw/zinc/78/25/84/180782584.db2.gz YPQDEZHUVUVOOL-UHFFFAOYSA-N 0 0 300.836 3.423 40 0 DGABRN C[C@H](NC(=O)/C=C/C(=O)N[C@@H](C)c1ccccc1)c1ccccc1 ZINC000001686394 180887849 /nfs/dbraw/zinc/88/78/49/180887849.db2.gz BWKUFQKDNTWLMO-QKMFHXBFSA-N 0 0 322.408 3.297 40 0 DGABRN CCCCO[P@](C)(=O)O[C@@H](C(=O)OCC)C(F)(F)F 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181092086 /nfs/dbraw/zinc/09/20/86/181092086.db2.gz HACUHSCSLFEULP-AWEZNQCLSA-N 0 0 323.377 3.421 40 0 DGABRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@@](C)(O)[C@H](O)[C@@]3(C)CC[C@@H]21 ZINC000004429080 181108906 /nfs/dbraw/zinc/10/89/06/181108906.db2.gz OOVXZFCPCSVSEM-YDRVBMSGSA-N 0 0 316.441 3.273 40 0 DGABRN Cc1ccc(N2C[C@@H](C(=O)NC3CCCCC3)CC2=O)c(C)c1 ZINC000004385221 181104706 /nfs/dbraw/zinc/10/47/06/181104706.db2.gz QTYRAHKTBWHTRE-HNNXBMFYSA-N 0 0 314.429 3.105 40 0 DGABRN O=C(CSc1nc2ccccc2o1)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000004512933 181118425 /nfs/dbraw/zinc/11/84/25/181118425.db2.gz UDXWSHXOKQVZDV-DMDPSCGWSA-N 0 0 302.399 3.225 40 0 DGABRN CCC1=NN(C(=O)Cc2ccccc2)[C@@](O)(c2ccc(C)cc2)C1 ZINC000004578141 181126688 /nfs/dbraw/zinc/12/66/88/181126688.db2.gz RBIPZIMNDYFUSY-FQEVSTJZSA-N 0 0 322.408 3.381 40 0 DGABRN CC(C)(C)OC(=O)N1CCC(Nc2cccc(F)c2N)CC1 ZINC000067800651 432040474 /nfs/dbraw/zinc/04/04/74/432040474.db2.gz TXSTZSAIPQLNTF-UHFFFAOYSA-N 0 0 309.385 3.219 40 0 DGABRN 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431746903 /nfs/dbraw/zinc/74/69/03/431746903.db2.gz NAPQRRQDBZEPTP-JTQLQIEISA-N 0 0 307.296 3.379 40 0 DGABRN COc1ccc(CCCNC(=O)Cc2ccccc2F)cc1 ZINC000079849263 431746997 /nfs/dbraw/zinc/74/69/97/431746997.db2.gz YAGGWWJOSIWYOW-UHFFFAOYSA-N 0 0 301.361 3.126 40 0 DGABRN Cc1cccc(CS(=O)(=O)N[C@H](C)c2ccc(F)cc2)c1 ZINC000030866215 431748108 /nfs/dbraw/zinc/74/81/08/431748108.db2.gz BJUKREWHTZRNPP-CYBMUJFWSA-N 0 0 307.390 3.315 40 0 DGABRN O=S1(=O)CCN(C2CCCCCCCCCCC2)CC1 ZINC000031740782 431764289 /nfs/dbraw/zinc/76/42/89/431764289.db2.gz YQBQWDRMOJHKHY-UHFFFAOYSA-N 0 0 301.496 3.390 40 0 DGABRN CCCC[C@@H](CC)CNC(=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000119920206 431719746 /nfs/dbraw/zinc/71/97/46/431719746.db2.gz ZLNLCTBRERNGCL-CQSZACIVSA-N 0 0 319.449 3.024 40 0 DGABRN CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c1 ZINC000033189508 431809220 /nfs/dbraw/zinc/80/92/20/431809220.db2.gz WCIQUPLJLMIALB-WOSRLPQWSA-N 0 0 317.385 3.003 40 0 DGABRN COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1C ZINC000032586615 431785192 /nfs/dbraw/zinc/78/51/92/431785192.db2.gz YRMYGIMIFHJCHT-UHFFFAOYSA-N 0 0 305.399 3.421 40 0 DGABRN CCCN1C(=O)SC(=CNc2ccc(OCC)cc2)C1=O ZINC000036636193 431840230 /nfs/dbraw/zinc/84/02/30/431840230.db2.gz PZKNYUDGJXAKQU-RAXLEYEMSA-N 0 0 306.387 3.444 40 0 DGABRN Cc1ccc(N[C@H]2CC(=O)N(c3ccccc3F)C2=O)cc1C ZINC000036635705 431840386 /nfs/dbraw/zinc/84/03/86/431840386.db2.gz FRAKLDFLDALHCG-HNNXBMFYSA-N 0 0 312.344 3.187 40 0 DGABRN OCc1ccc(-c2ccc(I)cc2)o1 ZINC000037715693 431849379 /nfs/dbraw/zinc/84/93/79/431849379.db2.gz SSWQLYXMDGXZSU-UHFFFAOYSA-N 0 0 300.095 3.044 40 0 DGABRN CCc1c(N)n(C)nc1-c1ccc(OC)c(Br)c1 ZINC000038074182 431854118 /nfs/dbraw/zinc/85/41/18/431854118.db2.gz JTFWZFGFENRGIJ-UHFFFAOYSA-N 0 0 310.195 3.003 40 0 DGABRN Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1 ZINC000039918125 431855955 /nfs/dbraw/zinc/85/59/55/431855955.db2.gz HVXJYWQUDREWGR-HNNXBMFYSA-N 0 0 308.381 3.295 40 0 DGABRN CCCCNC(=O)CCc1nc(-c2cccc(Cl)c2)no1 ZINC000041184765 431858850 /nfs/dbraw/zinc/85/88/50/431858850.db2.gz AVLAFNUDNUJVFT-UHFFFAOYSA-N 0 0 307.781 3.239 40 0 DGABRN CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2nccs2)CC1 ZINC000042646801 431864458 /nfs/dbraw/zinc/86/44/58/431864458.db2.gz UZEFVGWJTBCKLA-UHFFFAOYSA-N 0 0 323.462 3.193 40 0 DGABRN CN1CCC[C@H]1c1cnc(Cl)cc1I ZINC000035032815 431823758 /nfs/dbraw/zinc/82/37/58/431823758.db2.gz FFTHKZGCBMLHKE-VIFPVBQESA-N 0 0 322.577 3.106 40 0 in-vitro DGABRN CCCN(C(=O)c1ccco1)c1nnc(-c2cccnc2)s1 ZINC000035314038 431830680 /nfs/dbraw/zinc/83/06/80/431830680.db2.gz OGPUECCKXGGTGC-UHFFFAOYSA-N 0 0 314.370 3.250 40 0 DGABRN O=C(C1CCCC1)N1CC[C@H](c2nc3cc(F)ccc3[nH]2)C1 ZINC000035442860 431831098 /nfs/dbraw/zinc/83/10/98/431831098.db2.gz SPEZNPXJBWIHJG-LBPRGKRZSA-N 0 0 301.365 3.208 40 0 biogenic,in-vitro DGABRN CC(C)C[C@H](NC(=O)c1cccs1)c1n[nH]c(=S)n1C ZINC000085400218 431838864 /nfs/dbraw/zinc/83/88/64/431838864.db2.gz FZRPHMBSDXCBPM-VIFPVBQESA-N 0 0 310.448 3.056 40 0 DGABRN CCOc1ccc(-c2nc(-c3ccc(O)cc3)n[nH]2)cc1OC ZINC000085384539 431838995 /nfs/dbraw/zinc/83/89/95/431838995.db2.gz KOKNVMWFVHZRBP-UHFFFAOYSA-N 0 0 311.341 3.252 40 0 DGABRN O=C(Nc1ccc(Cl)c(Cl)c1)N1[C@@H]2CC[C@H]1COC2 ZINC000085471122 431839749 /nfs/dbraw/zinc/83/97/49/431839749.db2.gz KYCLIMMPQIKQJS-AOOOYVTPSA-N 0 0 301.173 3.389 40 0 DGABRN COC(=O)c1cc(-c2ccc(C)cc2)nc2c(Cl)c(C)nn21 ZINC000036615762 431839818 /nfs/dbraw/zinc/83/98/18/431839818.db2.gz HIWRXMSLCASEBS-UHFFFAOYSA-N 0 0 315.760 3.453 40 0 DGABRN COc1cccc([C@@H](N)c2nc(-c3ccccc3Cl)n[nH]2)c1 ZINC000095533571 431926247 /nfs/dbraw/zinc/92/62/47/431926247.db2.gz JUTVOCZAQKUZOY-CQSZACIVSA-N 0 0 314.776 3.182 40 0 DGABRN FC(F)(F)[C@H](OC[C@H]1CO1)c1ccccc1Br ZINC000095095932 431922264 /nfs/dbraw/zinc/92/22/64/431922264.db2.gz ZBYLJENHRNKREN-GMSGAONNSA-N 0 0 311.097 3.468 40 0 DGABRN CCOc1cccc(CNC(=O)CCc2ccccc2F)c1 ZINC000048376468 431925215 /nfs/dbraw/zinc/92/52/15/431925215.db2.gz VQKFZUZMIZOKNX-UHFFFAOYSA-N 0 0 301.361 3.473 40 0 DGABRN COC(=O)c1cccc(NC(=O)c2ccc(OC)c(F)c2)c1C ZINC000044630563 431876190 /nfs/dbraw/zinc/87/61/90/431876190.db2.gz DKRBHCUDHMBZJU-UHFFFAOYSA-N 0 0 317.316 3.182 40 0 DGABRN CC[C@H](Oc1ccccc1C)C(=O)NCc1ccc(OC)cc1 ZINC000044844351 431877610 /nfs/dbraw/zinc/87/76/10/431877610.db2.gz RSXCCFOUSCMDKD-KRWDZBQOSA-N 0 0 313.397 3.477 40 0 DGABRN CCCNC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1 ZINC000045772665 431889159 /nfs/dbraw/zinc/88/91/59/431889159.db2.gz VZMWNTCTMHGXPI-UHFFFAOYSA-N 0 0 301.390 3.319 40 0 DGABRN Cc1cc(NC(N)=S)cc(C)c1NC(=O)Cc1ccccc1 ZINC000045890837 431890822 /nfs/dbraw/zinc/89/08/22/431890822.db2.gz CSHPGNVELFMDME-UHFFFAOYSA-N 0 0 313.426 3.140 40 0 DGABRN CC(C)(C)OC(=O)N1[C@@H](C(N)=S)CC[C@@H]1c1ccccc1 ZINC000090586784 431892561 /nfs/dbraw/zinc/89/25/61/431892561.db2.gz WEBIJDMCKKACQD-CHWSQXEVSA-N 0 0 306.431 3.413 40 0 DGABRN CCc1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1 ZINC000047077034 431905353 /nfs/dbraw/zinc/90/53/53/431905353.db2.gz TUAONFKTCRUSNT-UHFFFAOYSA-N 0 0 301.361 3.126 40 0 DGABRN O=C(CCc1ncc(-c2ccc(F)cc2)o1)N1CCCCC1 ZINC000054584195 431972103 /nfs/dbraw/zinc/97/21/03/431972103.db2.gz LUUNWUQOQXAGLB-UHFFFAOYSA-N 0 0 302.349 3.426 40 0 DGABRN O=C(NCc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000048583818 431928403 /nfs/dbraw/zinc/92/84/03/431928403.db2.gz RBCPIWXINIYMAM-UHFFFAOYSA-N 0 0 323.179 3.248 40 0 DGABRN Cn1ncc2c1CN(Cc1ccsc1)C[C@@H]2COCC1CC1 ZINC000096044635 431934857 /nfs/dbraw/zinc/93/48/57/431934857.db2.gz QMOKTHKVNRWQJZ-OAHLLOKOSA-N 0 0 317.458 3.008 40 0 DGABRN CC(C)COC[C@H]1CN(Cc2ccsc2)Cc2ncn(C)c21 ZINC000096044843 431935555 /nfs/dbraw/zinc/93/55/55/431935555.db2.gz QFWVVAAABNRYJA-OAHLLOKOSA-N 0 0 319.474 3.254 40 0 DGABRN COCc1nn(C(C)C)c2c1CCN(Cc1ccsc1)C2 ZINC000096058979 431936775 /nfs/dbraw/zinc/93/67/75/431936775.db2.gz RGBLWLSJRPODPR-UHFFFAOYSA-N 0 0 305.447 3.230 40 0 DGABRN COC[C@H]1CN(Cc2ccsc2)Cc2nn(CC3CC3)cc21 ZINC000096060445 431937425 /nfs/dbraw/zinc/93/74/25/431937425.db2.gz FBKBVQTYBIIYCC-OAHLLOKOSA-N 0 0 317.458 3.100 40 0 DGABRN O=C(c1ccccc1)N1CC[C@H](c2nc3cc(F)ccc3[nH]2)C1 ZINC000049168714 431937532 /nfs/dbraw/zinc/93/75/32/431937532.db2.gz OTLKVADWIJGKPF-ZDUSSCGKSA-N 0 0 309.344 3.332 40 0 biogenic,in-vitro DGABRN CC(=O)N1CC[C@H](OCc2ccncc2)[C@@H](Cc2ccccc2)C1 ZINC000096110623 431938466 /nfs/dbraw/zinc/93/84/66/431938466.db2.gz VYDFWUKGVWGEOM-PMACEKPBSA-N 0 0 324.424 3.078 40 0 DGABRN C[C@@H]1c2ncc(COc3cccnc3)n2CCN1Cc1ccco1 ZINC000096109822 431938504 /nfs/dbraw/zinc/93/85/04/431938504.db2.gz CZSKPKUFUGNAEX-CQSZACIVSA-N 0 0 324.384 3.027 40 0 DGABRN CO[C@@H]1CCN(C(=O)c2ccoc2)C[C@@H]1Cc1cccc(C)c1 ZINC000096110203 431939099 /nfs/dbraw/zinc/93/90/99/431939099.db2.gz FDXSKHCKGHHEGL-ZWKOTPCHSA-N 0 0 313.397 3.308 40 0 DGABRN CO[C@@H]1CCN(C(=O)c2cccnc2)C[C@@H]1Cc1cccc(C)c1 ZINC000096110206 431939236 /nfs/dbraw/zinc/93/92/36/431939236.db2.gz WETPJGLQOOIUAA-RBUKOAKNSA-N 0 0 324.424 3.110 40 0 DGABRN CCCNC(=O)c1cc2c(s1)CCN2C(=O)c1ccccc1 ZINC000096146782 431939746 /nfs/dbraw/zinc/93/97/46/431939746.db2.gz AWBOUSNCINXEDE-UHFFFAOYSA-N 0 0 314.410 3.091 40 0 DGABRN O=C(Cc1ccccn1)N1CCC2(CCc3ccccc32)CC1 ZINC000096161183 431940886 /nfs/dbraw/zinc/94/08/86/431940886.db2.gz KVZSTGHXSMJWBA-UHFFFAOYSA-N 0 0 306.409 3.131 40 0 DGABRN COc1ccc(OCC(=O)n2cc(C=O)c3ccccc32)cc1 ZINC000049920256 431943945 /nfs/dbraw/zinc/94/39/45/431943945.db2.gz PGSDYHLHIYLBKL-UHFFFAOYSA-N 0 0 309.321 3.182 40 0 DGABRN COc1ccc(C(=O)N(C)Cc2ccccc2F)cc1OC ZINC000049929634 431945014 /nfs/dbraw/zinc/94/50/14/431945014.db2.gz XEEXEUHHZROHES-UHFFFAOYSA-N 0 0 303.333 3.115 40 0 DGABRN CCS[C@H]1CC[C@H](NC(=O)NC[C@@H]2CCO[C@@H]2C(C)C)C1 ZINC000096455146 431951470 /nfs/dbraw/zinc/95/14/70/431951470.db2.gz SKYVATVIXRAFBJ-ZQDZILKHSA-N 0 0 314.495 3.021 40 0 DGABRN CC[C@@](Cl)([C@H](O)c1ccc(Cl)cc1)S(=O)(=O)CC ZINC000096520699 431955470 /nfs/dbraw/zinc/95/54/70/431955470.db2.gz GOYUFTAHCUDMCK-NEPJUHHUSA-N 0 0 311.230 3.153 40 0 DGABRN CC1(COc2ccc(I)cn2)CCC1 ZINC000096529282 431955481 /nfs/dbraw/zinc/95/54/81/431955481.db2.gz KVMHFKXZFBSMBT-UHFFFAOYSA-N 0 0 303.143 3.255 40 0 DGABRN C[C@H](NS(=O)(=O)c1cccs1)c1ccc2c(c1)CCC2 ZINC000053698350 431964941 /nfs/dbraw/zinc/96/49/41/431964941.db2.gz VBYKEAPJXBEMQH-NSHDSACASA-N 0 0 307.440 3.276 40 0 DGABRN Nc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1 ZINC000054362789 431970574 /nfs/dbraw/zinc/97/05/74/431970574.db2.gz OCINOLORFRZLCZ-UHFFFAOYSA-N 0 0 305.333 3.462 40 0 DGABRN CC(C)c1cc(-c2cc(=O)[nH]c(NCc3cccs3)n2)n[nH]1 ZINC000100222372 431981162 /nfs/dbraw/zinc/98/11/62/431981162.db2.gz CNZBDOWNIHOMNP-UHFFFAOYSA-N 0 0 315.402 3.369 40 0 DGABRN O=C1C[C@H](Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 ZINC000101276623 431984068 /nfs/dbraw/zinc/98/40/68/431984068.db2.gz CBENURGEVBGGIR-AWEZNQCLSA-N 0 0 318.735 3.223 40 0 DGABRN COc1cccc(N[C@@H]2CC(=O)N(c3cccc(C)c3C)C2=O)c1 ZINC000101275291 431984270 /nfs/dbraw/zinc/98/42/70/431984270.db2.gz VPMRPRHLVRKZNV-MRXNPFEDSA-N 0 0 324.380 3.056 40 0 DGABRN Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3)CC2=O)c(C)c1 ZINC000059227396 431997902 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Cc1ccsc1C(=O)N1CCC[C@H]1c1ccnc(N(C)C)c1 ZINC000257211189 432417502 /nfs/dbraw/zinc/41/75/02/432417502.db2.gz BXVILEOHUSFCOE-AWEZNQCLSA-N 0 0 315.442 3.495 40 0 DGABRN CC(=O)N1CCN(C(=O)c2ccccc2C)C[C@@H]1c1ccccc1 ZINC000257201230 432417820 /nfs/dbraw/zinc/41/78/20/432417820.db2.gz AGULYYFPRZSQIU-LJQANCHMSA-N 0 0 322.408 3.041 40 0 DGABRN CNc1cc([C@@H]2CCC[N@@H+]2Cc2ccccc2C(=O)[O-])ccn1 ZINC000257222541 432421072 /nfs/dbraw/zinc/42/10/72/432421072.db2.gz DTRXTAODHXBOMV-INIZCTEOSA-N 0 0 311.385 3.159 40 0 DGABRN Cc1c[nH]c([C@H]2CCCN(C(=O)c3ccc(F)cc3F)C2)n1 ZINC000257226867 432421364 /nfs/dbraw/zinc/42/13/64/432421364.db2.gz FMMQKDKKOYKJFZ-NSHDSACASA-N 0 0 305.328 3.016 40 0 DGABRN Cc1cc([C@@H]2CCCCN2Cc2cscn2)nc2nccn21 ZINC000257237009 432421494 /nfs/dbraw/zinc/42/14/94/432421494.db2.gz HEUYGNDPSQAWQH-HNNXBMFYSA-N 0 0 313.430 3.221 40 0 DGABRN O=C(c1ccc2ncccc2c1)N1CCC[C@@H](Cc2cc[nH]n2)C1 ZINC000257254567 432422309 /nfs/dbraw/zinc/42/23/09/432422309.db2.gz KDROXAXUSZRPIC-AWEZNQCLSA-N 0 0 320.396 3.053 40 0 DGABRN CCCCc1nc(CN2CCC[C@@H](c3ccnc(C)n3)C2)c[nH]1 ZINC000257257664 432422614 /nfs/dbraw/zinc/42/26/14/432422614.db2.gz KQPPDPXPWGXPFY-OAHLLOKOSA-N 0 0 313.449 3.230 40 0 DGABRN O=C(Cc1ccc(F)cc1)N1CCC[C@H]1c1cccc2nccn21 ZINC000257268747 432424105 /nfs/dbraw/zinc/42/41/05/432424105.db2.gz MMZROCZQTFRTKE-KRWDZBQOSA-N 0 0 323.371 3.380 40 0 DGABRN CNc1cc([C@H]2CCCN2C(=O)c2cc(C)cs2)ccn1 ZINC000257263157 432424697 /nfs/dbraw/zinc/42/46/97/432424697.db2.gz LOQPEHNVACKFEA-CYBMUJFWSA-N 0 0 301.415 3.471 40 0 DGABRN CN(C)c1cc([C@@H]2CCCN2C(=O)Cc2ccsc2)ccn1 ZINC000257266435 432425622 /nfs/dbraw/zinc/42/56/22/432425622.db2.gz MCZWCTBPBOGQJI-HNNXBMFYSA-N 0 0 315.442 3.115 40 0 DGABRN CC(=O)N1CCCC[C@H]1c1csc(Nc2ccccn2)n1 ZINC000257263495 432425639 /nfs/dbraw/zinc/42/56/39/432425639.db2.gz LQDYKWDSDQUVEJ-ZDUSSCGKSA-N 0 0 302.403 3.355 40 0 DGABRN C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CC[C@H]2O ZINC000257346054 432427633 /nfs/dbraw/zinc/42/76/33/432427633.db2.gz PRCPAPQMRSUFRB-GBSJXCTESA-N 0 0 304.430 3.138 40 0 DGABRN CC(=O)NCc1ccc(C(=O)N2CCCC(C)(C)CC2)s1 ZINC000155503333 432557665 /nfs/dbraw/zinc/55/76/65/432557665.db2.gz IDRNNBMVCVVKRZ-UHFFFAOYSA-N 0 0 308.447 3.037 40 0 DGABRN CCC(=O)N(Cc1ccc(F)cc1)[C@@H](CC)C(=O)NC(C)(C)C ZINC000223447093 281856995 /nfs/dbraw/zinc/85/69/95/281856995.db2.gz XIUVSCYMHNDRBS-HNNXBMFYSA-N 0 0 322.424 3.258 40 0 DGABRN O=C(CSc1ccccc1)NCCOCc1ccccc1 ZINC000177076851 432583801 /nfs/dbraw/zinc/58/38/01/432583801.db2.gz KGDFSOTYWUDORW-UHFFFAOYSA-N 0 0 301.411 3.112 40 0 DGABRN Clc1cccc([C@@H]2CN(c3ncnc4[nH]ccc43)CCO2)c1 ZINC000274236201 432641422 /nfs/dbraw/zinc/64/14/22/432641422.db2.gz GIEWYBPLRSFPOF-AWEZNQCLSA-N 0 0 314.776 3.189 40 0 DGABRN COc1ccc(CCNC(=O)c2ccccc2OC(C)C)cc1 ZINC000219732290 432663695 /nfs/dbraw/zinc/66/36/95/432663695.db2.gz FPWBTARSLUOPQT-UHFFFAOYSA-N 0 0 313.397 3.455 40 0 DGABRN Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)CC(C)C)C2 ZINC000225489051 432692860 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ZINC000225896440 432702451 /nfs/dbraw/zinc/70/24/51/432702451.db2.gz CZLMQSRJOVFMIL-QGZVFWFLSA-N 0 0 324.421 3.031 40 0 DGABRN CCc1nc2cc(C(=O)N(C)Cc3ccccc3)ccc2n1C ZINC000225897076 432702550 /nfs/dbraw/zinc/70/25/50/432702550.db2.gz CFNCKNBUOBOXHB-UHFFFAOYSA-N 0 0 307.397 3.408 40 0 DGABRN CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCOCC)nc1 ZINC000225894963 432702650 /nfs/dbraw/zinc/70/26/50/432702650.db2.gz KSJQSLNYKOUTCW-QGZVFWFLSA-N 0 0 324.421 3.031 40 0 DGABRN CCCCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)cn1 ZINC000225902156 432702666 /nfs/dbraw/zinc/70/26/66/432702666.db2.gz VUZKVZJDFIHKPG-KRWDZBQOSA-N 0 0 306.406 3.404 40 0 DGABRN Cn1cccc1CCNC(=O)c1ccc2nc(Cl)sc2c1 ZINC000225986114 432702762 /nfs/dbraw/zinc/70/27/62/432702762.db2.gz WJKNXFLVGZWVCQ-UHFFFAOYSA-N 0 0 319.817 3.261 40 0 DGABRN CCc1nc2cc(C(=O)N(C)c3cccc(OC)c3)ccc2n1C ZINC000225895348 432702788 /nfs/dbraw/zinc/70/27/88/432702788.db2.gz KEBPDBROEBHAGB-UHFFFAOYSA-N 0 0 323.396 3.421 40 0 DGABRN CC(C)CC(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1 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314.458 3.193 40 0 DGABRN Cc1ccc(OCC(=O)NCCSC2CCCC2)cc1C ZINC000223178785 432675554 /nfs/dbraw/zinc/67/55/54/432675554.db2.gz LIWXEFXPWBYTFH-UHFFFAOYSA-N 0 0 307.459 3.474 40 0 DGABRN CCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1 ZINC000223900636 432680063 /nfs/dbraw/zinc/68/00/63/432680063.db2.gz WLMQXNZYAAOWFI-CYBMUJFWSA-N 0 0 320.408 3.012 40 0 DGABRN C[C@H]1C[C@H](C)CN(c2ccc(NC(=S)NC3CC3)cn2)C1 ZINC000224031518 432680168 /nfs/dbraw/zinc/68/01/68/432680168.db2.gz JAONIIWDDHDRTB-RYUDHWBXSA-N 0 0 304.463 3.013 40 0 DGABRN CCC(C)(C)NS(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000223909056 432680349 /nfs/dbraw/zinc/68/03/49/432680349.db2.gz DLCULSIWEUPRRX-UHFFFAOYSA-N 0 0 311.447 3.041 40 0 DGABRN CCCC[C@@H](CC)CNS(=O)(=O)Cc1ccc(F)cc1 ZINC000224183959 432680775 /nfs/dbraw/zinc/68/07/75/432680775.db2.gz UORUPXKNDDBSMB-CYBMUJFWSA-N 0 0 301.427 3.462 40 0 DGABRN COc1ccc(CC(=O)NCCOc2ccc(C)c(C)c2)cc1 ZINC000224390610 432680961 /nfs/dbraw/zinc/68/09/61/432680961.db2.gz OIROSJMQTKGROM-UHFFFAOYSA-N 0 0 313.397 3.050 40 0 DGABRN CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCc1ccc(F)cc1 ZINC000224448063 432680977 /nfs/dbraw/zinc/68/09/77/432680977.db2.gz KVWFWONUZIVEPK-QGZVFWFLSA-N 0 0 319.351 3.481 40 0 DGABRN COc1ccc(C(=O)NCc2ccco2)cc1COC(C)C ZINC000224422817 432681154 /nfs/dbraw/zinc/68/11/54/432681154.db2.gz BJXYGROKFKNERL-UHFFFAOYSA-N 0 0 303.358 3.143 40 0 DGABRN COc1ccc(C(=O)NCc2ccco2)cc1COCC(C)C ZINC000224446618 432681161 /nfs/dbraw/zinc/68/11/61/432681161.db2.gz PRJKRACEXJBZKM-UHFFFAOYSA-N 0 0 317.385 3.391 40 0 DGABRN COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(C)c2)cc1 ZINC000224380875 432681189 /nfs/dbraw/zinc/68/11/89/432681189.db2.gz FSCIPYHOJHETEO-UHFFFAOYSA-N 0 0 313.397 3.213 40 0 DGABRN O=S(=O)(Cc1c(F)cccc1Cl)NCC1CCCCC1 ZINC000224182584 432681203 /nfs/dbraw/zinc/68/12/03/432681203.db2.gz NJOYPPVKAYDAJV-UHFFFAOYSA-N 0 0 319.829 3.479 40 0 DGABRN CC[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccccc1 ZINC000224447202 432681408 /nfs/dbraw/zinc/68/14/08/432681408.db2.gz DYNBLRSAUPSUAL-KRWDZBQOSA-N 0 0 317.360 3.178 40 0 DGABRN Cc1ccccc1O[C@H](C)C(=O)NCCc1ccc(F)cc1 ZINC000224414116 432681873 /nfs/dbraw/zinc/68/18/73/432681873.db2.gz CTTLQBFNUIYTHG-CQSZACIVSA-N 0 0 301.361 3.260 40 0 DGABRN COc1ccccc1O[C@H](C)C(=O)NC[C@H](C)c1ccccc1 ZINC000224600486 432682999 /nfs/dbraw/zinc/68/29/99/432682999.db2.gz ICHMLGRFWRSRGJ-LSDHHAIUSA-N 0 0 313.397 3.382 40 0 DGABRN COc1ccc(CCC(=O)Nc2nnc(SC)s2)cc1C ZINC000225023130 432684737 /nfs/dbraw/zinc/68/47/37/432684737.db2.gz MWXXGDAIGBVFQK-UHFFFAOYSA-N 0 0 323.443 3.148 40 0 DGABRN CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000224908539 432685037 /nfs/dbraw/zinc/68/50/37/432685037.db2.gz DNZYZNKKXITAQW-UHFFFAOYSA-N 0 0 309.362 3.050 40 0 DGABRN CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(F)cc1 ZINC000224912533 432685108 /nfs/dbraw/zinc/68/51/08/432685108.db2.gz FFBRJZAIKQWUCG-UHFFFAOYSA-N 0 0 323.389 3.358 40 0 DGABRN CCCCNC(=O)c1ccc(C)cc1I ZINC000225017312 432685340 /nfs/dbraw/zinc/68/53/40/432685340.db2.gz KKRKDEWYQCVPEF-UHFFFAOYSA-N 0 0 317.170 3.130 40 0 DGABRN CCC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)N[C@H](C)CC ZINC000225130863 432685927 /nfs/dbraw/zinc/68/59/27/432685927.db2.gz SXGOJHUVYFPSFF-HUUCEWRRSA-N 0 0 304.434 3.037 40 0 DGABRN O=C(Cc1ccc(Cl)cc1F)NCCOCc1ccccc1 ZINC000225144535 432686960 /nfs/dbraw/zinc/68/69/60/432686960.db2.gz IKIZJPLGJRAPGS-UHFFFAOYSA-N 0 0 321.779 3.355 40 0 DGABRN CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)N[C@@H](C)CC ZINC000225206779 432687603 /nfs/dbraw/zinc/68/76/03/432687603.db2.gz GCFCONRTNCLKKE-STQMWFEESA-N 0 0 324.852 3.382 40 0 DGABRN Cc1cc(I)cc(C=O)c1OCC(C)C ZINC000225272297 432687703 /nfs/dbraw/zinc/68/77/03/432687703.db2.gz QBOMNAHDFKTIAN-UHFFFAOYSA-N 0 0 318.154 3.447 40 0 DGABRN CCC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)N[C@@H](C)CC ZINC000225206819 432687869 /nfs/dbraw/zinc/68/78/69/432687869.db2.gz GCFCONRTNCLKKE-QWHCGFSZSA-N 0 0 324.852 3.382 40 0 DGABRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CC ZINC000225252547 432688590 /nfs/dbraw/zinc/68/85/90/432688590.db2.gz QMMUXXMYDSEJFY-OAHLLOKOSA-N 0 0 324.852 3.383 40 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257122680 /nfs/dbraw/zinc/12/26/80/257122680.db2.gz ROKHSQSYZOFPDX-KGLIPLIRSA-N 0 0 324.277 3.260 40 0 DGABRN COc1ccc(N2C(=O)[C@@H](N)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000072227895 257122723 /nfs/dbraw/zinc/12/27/23/257122723.db2.gz UYSUITJIZRLCAG-HOTGVXAUSA-N 0 0 316.788 3.072 40 0 DGABRN Cc1ccc(N2C(=O)[C@@H](N)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000072227487 257122843 /nfs/dbraw/zinc/12/28/43/257122843.db2.gz FYNFMFOMPCYPJZ-GJZGRUSLSA-N 0 0 320.314 3.429 40 0 DGABRN CCc1ccc([C@H]2[C@@H](N)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000072227989 257122866 /nfs/dbraw/zinc/12/28/66/257122866.db2.gz BNBGCMKLKWBJOL-CVEARBPZSA-N 0 0 300.789 3.318 40 0 DGABRN CC(C)(C)OC(=O)N1[C@H](C(=O)c2ccccc2)COC1(C)C ZINC000072208785 257128427 /nfs/dbraw/zinc/12/84/27/257128427.db2.gz OMKKXBHLANHGOC-ZDUSSCGKSA-N 0 0 305.374 3.241 40 0 DGABRN CCc1ccc(-c2[nH]c(=O)cc3c2[C@@H](SC)N(C)C3=O)cc1 ZINC000062716503 257128814 /nfs/dbraw/zinc/12/88/14/257128814.db2.gz WJIKCSOAWVQNCQ-QGZVFWFLSA-N 0 0 314.410 3.052 40 0 DGABRN 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XGUHPTGEXRHMQQ-MQOOWTBDSA-N 0 0 302.414 3.060 40 0 biogenic DGABRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CCC2=O ZINC000004025848 400083785 /nfs/dbraw/zinc/08/37/85/400083785.db2.gz XGUHPTGEXRHMQQ-JZFYCYHFSA-N 0 0 302.414 3.060 40 0 biogenic DGABRN COCCn1c(C)cc(/C=C2\c3ccccc3N(C)C2=O)c1C ZINC000008334250 400123668 /nfs/dbraw/zinc/12/36/68/400123668.db2.gz FSFAOBPDWJXVJP-SFQUDFHCSA-N 0 0 310.397 3.268 40 0 DGABRN C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O ZINC000008580685 400128140 /nfs/dbraw/zinc/12/81/40/400128140.db2.gz WSCUHXPGYUMQEX-BLIIATGQSA-N 0 0 302.414 3.058 40 0 DGABRN Cc1c[nH]nc1C[C@@H]1CCCN(C(=O)C2(c3ccccc3)CC2)C1 ZINC000585182120 400130101 /nfs/dbraw/zinc/13/01/01/400130101.db2.gz MXHMHRAUJAQHRL-INIZCTEOSA-N 0 0 323.440 3.231 40 0 DGABRN CCc1cc(C(=O)N2CC[C@@]3(C)OC(C)(C)CC[C@H]3C2)no1 ZINC000585286524 400130766 /nfs/dbraw/zinc/13/07/66/400130766.db2.gz UDOTVHGHLDSKBJ-YVEFUNNKSA-N 0 0 306.406 3.047 40 0 DGABRN C=CC(=O)N1CCC[C@@H](Cc2ccnc(Nc3ccccn3)c2)C1 ZINC000585291708 400132176 /nfs/dbraw/zinc/13/21/76/400132176.db2.gz FFWBFVHURRPQRM-INIZCTEOSA-N 0 0 322.412 3.187 40 0 DGABRN O=C(CSCc1ccccc1Cl)NCc1ccncc1 ZINC000020238014 400188043 /nfs/dbraw/zinc/18/80/43/400188043.db2.gz PBANMVYVSUCHHL-UHFFFAOYSA-N 0 0 306.818 3.285 40 0 DGABRN C[C@@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000016248888 400170925 /nfs/dbraw/zinc/17/09/25/400170925.db2.gz RZRPTBIGEANTGU-BHHKEHIISA-N 0 0 300.398 3.266 40 0 DGABRN O=C(OCc1ccccc1)c1ccc(-c2ccc(=O)[nH]c2)cc1 ZINC000096312040 400275251 /nfs/dbraw/zinc/27/52/51/400275251.db2.gz SKXFAKQPODKHIY-UHFFFAOYSA-N 0 0 305.333 3.399 40 0 DGABRN COc1cccc2c1NCC21CCN(C(=O)OC(C)(C)C)CC1 ZINC000096306805 400275506 /nfs/dbraw/zinc/27/55/06/400275506.db2.gz SLWAACSEQWIFIR-UHFFFAOYSA-N 0 0 318.417 3.389 40 0 DGABRN Cc1[nH]c2c(Cl)cccc2c(=O)c1I ZINC000072207192 400374872 /nfs/dbraw/zinc/37/48/72/400374872.db2.gz UGMYDCUIXTZARC-UHFFFAOYSA-N 0 0 319.529 3.095 40 0 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3.340 40 0 DGABRN COc1ccc(C2=NNC(=S)C3=CNc4ccccc4N32)cc1 ZINC000000031288 545642954 /nfs/dbraw/zinc/64/29/54/545642954.db2.gz VKWBGEBJYGLATL-UHFFFAOYSA-N 0 0 322.393 3.061 40 0 DGABRN O=C([C@@H](O)C1CCCCC1)N(Cc1ccc(O)cc1)CC1CC1 ZINC000188550168 546206073 /nfs/dbraw/zinc/20/60/73/546206073.db2.gz ZHNMMAAUUINUHF-SFHVURJKSA-N 0 0 317.429 3.072 40 0 DGABRN CCCNC(=S)Nc1ccc(N2C[C@H](C)C[C@@H](C)C2)nc1 ZINC000223871583 546267442 /nfs/dbraw/zinc/26/74/42/546267442.db2.gz ZOLWNDYMRQPNPG-CHWSQXEVSA-N 0 0 306.479 3.260 40 0 DGABRN Cc1cccc(COC(=O)c2snnc2-c2cccnc2)c1 ZINC000223852482 546267448 /nfs/dbraw/zinc/26/74/48/546267448.db2.gz AEHROTONQVAADL-UHFFFAOYSA-N 0 0 311.366 3.266 40 0 DGABRN CC1(C)CC(=O)C2=C(c3ccc(Br)cc3)NN[C@H]2C1 ZINC000228939281 546271232 /nfs/dbraw/zinc/27/12/32/546271232.db2.gz ZVDYUHLWFOFRDR-WCQYABFASA-N 0 0 321.218 3.130 40 0 DGABRN O=C(Nc1cc(C(F)(F)F)ccn1)c1ccnc(C2CC2)n1 ZINC000356964499 546696778 /nfs/dbraw/zinc/69/67/78/546696778.db2.gz JXSIKQJQPJJPPH-UHFFFAOYSA-N 0 0 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DGABRN CCCCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000005867877 1193299962 /nfs/dbraw/zinc/29/99/62/1193299962.db2.gz GBTXHCBVSHHJRL-JLHYYAGUSA-N 0 0 319.382 3.310 40 0 DGABRN CC[C@@H](Nc1cc(C)cc(C)c1)C(=O)Nc1nnc(C)s1 ZINC000007460344 1193335907 /nfs/dbraw/zinc/33/59/07/1193335907.db2.gz DHCUYSPJYAHVSW-CYBMUJFWSA-N 0 0 304.419 3.293 40 0 DGABRN O=S12=CCC[C@@H]1c1cc(I)ccc1N2 ZINC001503350613 1186043577 /nfs/dbraw/zinc/04/35/77/1186043577.db2.gz FTXVOSQLXSOKQI-QMTHXVAHSA-N 0 0 319.167 3.239 40 0 DGABRN Cc1ccccc1N[C@@H](C(N)=O)c1ccc(Br)cc1 ZINC000026895902 1193864649 /nfs/dbraw/zinc/86/46/49/1193864649.db2.gz XGTJFXCCXBMMNE-CQSZACIVSA-N 0 0 319.202 3.396 40 0 DGABRN COCCCC(=O)Nc1nc2ccccc2n1Cc1ccccc1 ZINC000027923144 1193869624 /nfs/dbraw/zinc/86/96/24/1193869624.db2.gz AKUPQWHRBZKJNR-UHFFFAOYSA-N 0 0 323.396 3.450 40 0 DGABRN Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccccn1 ZINC000027921906 1193869664 /nfs/dbraw/zinc/86/96/64/1193869664.db2.gz ABAYRMBQWSCMRH-UHFFFAOYSA-N 0 0 324.359 3.335 40 0 DGABRN O=C(Nc1nc2ccccc2n1Cc1ccccc1)[C@@H]1CCCO1 ZINC000027923260 1193869848 /nfs/dbraw/zinc/86/98/48/1193869848.db2.gz WSKRPBBIBKPUPC-KRWDZBQOSA-N 0 0 321.380 3.202 40 0 DGABRN O=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCCCCC1 ZINC000028233495 1193871671 /nfs/dbraw/zinc/87/16/71/1193871671.db2.gz ROUBPLIRUIECIY-UHFFFAOYSA-N 0 0 315.339 3.182 40 0 DGABRN Cc1nn(-c2ccc(NC(=O)[C@H]3CCCO3)cc2)c(C)c1Cl ZINC000028242598 1193871729 /nfs/dbraw/zinc/87/17/29/1193871729.db2.gz QHEXMRBPZFYTLR-CQSZACIVSA-N 0 0 319.792 3.260 40 0 DGABRN Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1cc(C)ccn1 ZINC000028235254 1193872088 /nfs/dbraw/zinc/87/20/88/1193872088.db2.gz RHFIGWWOTWSRHN-SNVBAGLBSA-N 0 0 312.295 3.113 40 0 DGABRN O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)C1CCC1 ZINC000028305892 1193872836 /nfs/dbraw/zinc/87/28/36/1193872836.db2.gz GQMNNBQVEWAZNF-UHFFFAOYSA-N 0 0 307.756 3.463 40 0 DGABRN C[C@H](C(=O)N[C@@H](C)c1ccccc1)n1cc(Br)cn1 ZINC000032611616 1193900000 /nfs/dbraw/zinc/90/00/00/1193900000.db2.gz ALFJFXCEHMDFLV-WDEREUQCSA-N 0 0 322.206 3.084 40 0 DGABRN Nc1ccc(NC(=O)COc2ccccc2)c(Br)c1 ZINC000037274495 1193925771 /nfs/dbraw/zinc/92/57/71/1193925771.db2.gz HDVPVXLSXUTXRZ-UHFFFAOYSA-N 0 0 321.174 3.049 40 0 DGABRN CSc1nnc(NC(=O)c2cc(C)nc3ccccc32)s1 ZINC000046085545 1194353207 /nfs/dbraw/zinc/35/32/07/1194353207.db2.gz PCDMKGHHCQQIHE-UHFFFAOYSA-N 0 0 316.411 3.369 40 0 DGABRN COc1cc(C(=O)N2CCCCC2)nc2c(C)cc(F)cc12 ZINC000072328775 1196070991 /nfs/dbraw/zinc/07/09/91/1196070991.db2.gz NPYSVKPLKACPPY-UHFFFAOYSA-N 0 0 302.349 3.317 40 0 DGABRN CCn1cc(Cl)c(C(=O)Nc2cccc3cccnc32)n1 ZINC000028222854 1086487864 /nfs/dbraw/zinc/48/78/64/1086487864.db2.gz FQJJLPIXJJRTRN-UHFFFAOYSA-N 0 0 300.749 3.357 40 0 DGABRN CC(C)C(NC(=S)Nc1ccc(C(=O)N(C)C)cc1)C(C)C ZINC000225328597 201694347 /nfs/dbraw/zinc/69/43/47/201694347.db2.gz UMVKHJXEVJCEMW-UHFFFAOYSA-N 0 0 321.490 3.355 40 0 DGABRN Fc1cc(OCCC2OCCCO2)c(F)cc1Br ZINC000095734194 185383555 /nfs/dbraw/zinc/38/35/55/185383555.db2.gz KTPBVCCBRGHRKU-UHFFFAOYSA-N 0 0 323.133 3.259 40 0 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Cc1ccc(CS(=O)(=O)Cc2ncccc2Cl)c(C)c1 ZINC000530146500 313327552 /nfs/dbraw/zinc/32/75/52/313327552.db2.gz ASKKSYDPQGZMSP-UHFFFAOYSA-N 0 0 309.818 3.467 40 0 DGABRN CCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(F)c1 ZINC000199524692 331971441 /nfs/dbraw/zinc/97/14/41/331971441.db2.gz REEMZMCGBSYVKU-LBPRGKRZSA-N 0 0 304.254 3.306 40 0 DGABRN Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NC(C)(C)C)n1 ZINC000260735397 333595417 /nfs/dbraw/zinc/59/54/17/333595417.db2.gz HEHPWNMIOXIAJU-NSHDSACASA-N 0 0 321.494 3.106 40 0 DGABRN CC/C(C)=C/COc1ccc(C(C)=O)c(OCC(=O)OC)c1 ZINC000584577620 337367439 /nfs/dbraw/zinc/36/74/39/337367439.db2.gz YKVNUPWKUQECHB-XYOKQWHBSA-N 0 0 306.358 3.176 40 0 DGABRN Oc1ccc(Nc2cc(Cl)nc(-c3ccncc3)n2)c(F)c1 ZINC000329025278 534452847 /nfs/dbraw/zinc/45/28/47/534452847.db2.gz PFDBKUJDFRSCCD-UHFFFAOYSA-N 0 0 316.723 3.202 40 0 DGABRN COc1ccc(CCC(=O)NCCSCc2ccco2)cc1 ZINC000031252055 523921875 /nfs/dbraw/zinc/92/18/75/523921875.db2.gz ASNUTCBYHLIANZ-UHFFFAOYSA-N 0 0 319.426 3.270 40 0 DGABRN 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DGABRN CCc1noc([C@@H]2CCCCN2C(=O)NC2CCCCC2)n1 ZINC000041122730 1194126603 /nfs/dbraw/zinc/12/66/03/1194126603.db2.gz FQIQNJTUYNYZRI-ZDUSSCGKSA-N 0 0 306.410 3.201 40 0 DGABRN Cc1cc2c(cc1C)C1=NCCN[C@@H]1[C@H](c1ccccc1)C2=O ZINC000067300082 1195617430 /nfs/dbraw/zinc/61/74/30/1195617430.db2.gz DNTHAEXKKZSWHX-PKOBYXMFSA-N 0 0 304.393 3.044 40 0 DGABRN CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1 ZINC000028223724 1193871806 /nfs/dbraw/zinc/87/18/06/1193871806.db2.gz OPBZZOHIIYMMHS-UHFFFAOYSA-N 0 0 312.142 3.057 40 0 DGABRN Cc1nc2ccccc2n1Cc1noc(COc2ccccc2)n1 ZINC000076556469 185023305 /nfs/dbraw/zinc/02/33/05/185023305.db2.gz MIQZEDGYHJYXJC-UHFFFAOYSA-N 0 0 320.352 3.355 40 0 DGABRN O[C@H](CCC1OCCCO1)c1ccc(Br)cc1 ZINC000095728414 185383338 /nfs/dbraw/zinc/38/33/38/185383338.db2.gz XUQFXAHEXAVZAU-GFCCVEGCSA-N 0 0 301.180 3.026 40 0 DGABRN CCOC(=O)CCOc1cc(Br)cc(F)c1F ZINC000095734061 185383589 /nfs/dbraw/zinc/38/35/89/185383589.db2.gz ZKGNIRBMDXTQEA-UHFFFAOYSA-N 0 0 309.106 3.059 40 0 DGABRN CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)cc2)cc1 ZINC000096635988 185384756 /nfs/dbraw/zinc/38/47/56/185384756.db2.gz QJJUMDDUIJCOQD-UHFFFAOYSA-N 0 0 313.353 3.053 40 0 DGABRN Cc1cccc(CCCNC(=O)c2ccc3c(c2)OCCO3)c1 ZINC000096726971 185385740 /nfs/dbraw/zinc/38/57/40/185385740.db2.gz VVFVSVZDQCLEIV-UHFFFAOYSA-N 0 0 311.381 3.129 40 0 DGABRN Cc1nc2nc(-c3ccccc3)nn2c(N)c1-c1ccccc1 ZINC000013638090 282129443 /nfs/dbraw/zinc/12/94/43/282129443.db2.gz KOLKLTJKWWFPBZ-UHFFFAOYSA-N 0 0 301.353 3.349 40 0 DGABRN C/C=C/CCNC(=O)N(C)[C@@H](C)c1ccc([S@@](C)=O)cc1 ZINC000083228582 185221123 /nfs/dbraw/zinc/22/11/23/185221123.db2.gz CTFREKIFFAJWOS-HXJQMUGSSA-N 0 0 308.447 3.093 40 0 DGABRN Nc1cccc(CC(=O)NC2CCC(C(F)(F)F)CC2)c1 ZINC000087845792 185233135 /nfs/dbraw/zinc/23/31/35/185233135.db2.gz QADMNRACQFMKNZ-UHFFFAOYSA-N 0 0 300.324 3.049 40 0 DGABRN Cc1ccccc1Nc1cc(-c2cccnc2)nc(NC(C)C)n1 ZINC000329060258 231431868 /nfs/dbraw/zinc/43/18/68/231431868.db2.gz WKQGQXZQENRXTN-UHFFFAOYSA-N 0 0 319.412 3.255 40 0 DGABRN 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Cc1ccc(C(=O)N2CCC[C@H]2CCc2ccnc(C)c2)cn1 ZINC000257262983 202993150 /nfs/dbraw/zinc/99/31/50/202993150.db2.gz LNWGGTGCGRKSCZ-SFHVURJKSA-N 0 0 309.413 3.331 40 0 DGABRN O=C(c1cc2ccc(F)cc2[nH]1)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257261995 202993952 /nfs/dbraw/zinc/99/39/52/202993952.db2.gz LJPMGHAKFARCKA-INIZCTEOSA-N 0 0 312.348 3.398 40 0 DGABRN O=C(c1ccc(N2CCCC2)cc1)N1CCC[C@@H]1c1cnccn1 ZINC000257272409 203001826 /nfs/dbraw/zinc/00/18/26/203001826.db2.gz NCHKLMFOGUTTIE-GOSISDBHSA-N 0 0 322.412 3.054 40 0 DGABRN CN1CCC[C@@H]1c1nccnc1C(=O)Nc1ccc(Cl)cc1 ZINC000257275825 203005046 /nfs/dbraw/zinc/00/50/46/203005046.db2.gz NRBSYXXQFCOAAG-CYBMUJFWSA-N 0 0 316.792 3.149 40 0 DGABRN Cc1c[nH]c([C@@H]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1 ZINC000257301153 203025813 /nfs/dbraw/zinc/02/58/13/203025813.db2.gz RXFCDVLHLKORJM-GFCCVEGCSA-N 0 0 323.318 3.367 40 0 DGABRN Cc1cncc([C@@H]2CCCN(C(=O)c3cc4ccccc4[nH]3)C2)n1 ZINC000257306243 203030396 /nfs/dbraw/zinc/03/03/96/203030396.db2.gz STKPSUFHEOIQAP-OAHLLOKOSA-N 0 0 320.396 3.286 40 0 DGABRN Fc1ccccc1CN1CC2(C1)CO[C@@H](Cc1cccnc1)C2 ZINC000257308937 203034147 /nfs/dbraw/zinc/03/41/47/203034147.db2.gz TYUNUWOMSSLZTO-KRWDZBQOSA-N 0 0 312.388 3.054 40 0 DGABRN O=C(c1cc[nH]n1)N1CCC(Cc2ccc3ncccc3c2)CC1 ZINC000257310519 203034646 /nfs/dbraw/zinc/03/46/46/203034646.db2.gz UFKCJEGJKXWJBV-UHFFFAOYSA-N 0 0 320.396 3.053 40 0 DGABRN COc1ccc2[nH]c(CN3CCC[C@H]3c3ccnc(=O)[nH]3)cc2c1 ZINC000257290735 203015082 /nfs/dbraw/zinc/01/50/82/203015082.db2.gz QECJPQOQKJLOON-KRWDZBQOSA-N 0 0 324.384 3.009 40 0 DGABRN Cc1c[nH]nc1[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)CCC3)C1 ZINC000257291092 203018085 /nfs/dbraw/zinc/01/80/85/203018085.db2.gz QFPRXIVSUNPUHQ-GOSISDBHSA-N 0 0 323.440 3.156 40 0 DGABRN O=C(c1ccsc1)N1CCC[C@@H](c2ccc3c[nH]nc3n2)C1 ZINC000257325730 203049028 /nfs/dbraw/zinc/04/90/28/203049028.db2.gz WUEGKBYKHVOIMI-GFCCVEGCSA-N 0 0 312.398 3.039 40 0 DGABRN CC1(c2nccs2)CCN(C(=O)Cc2ccsc2)CC1 ZINC000257325385 203049659 /nfs/dbraw/zinc/04/96/59/203049659.db2.gz WSSTWRPCLMEDFO-UHFFFAOYSA-N 0 0 306.456 3.327 40 0 DGABRN Cc1ccsc1C(=O)N1CCC[C@H](Cc2n[nH]cc2C)C1 ZINC000257335714 203058234 /nfs/dbraw/zinc/05/82/34/203058234.db2.gz YLNOPQNPQBSKKB-CYBMUJFWSA-N 0 0 303.431 3.183 40 0 DGABRN c1ccc2c(c1)cccc2CN1CCO[C@H](c2cnccn2)C1 ZINC000257339110 203059571 /nfs/dbraw/zinc/05/95/71/203059571.db2.gz ZAGHMLNMOAKUOU-IBGZPJMESA-N 0 0 305.381 3.203 40 0 DGABRN Cc1ccc(C(=O)N2CCC[C@@H](c3cccc4nccn43)C2)cn1 ZINC000257338171 203060022 /nfs/dbraw/zinc/06/00/22/203060022.db2.gz YWGXESBCXQGDKJ-MRXNPFEDSA-N 0 0 320.396 3.058 40 0 DGABRN CC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C)cc1 ZINC000007792623 181498494 /nfs/dbraw/zinc/49/84/94/181498494.db2.gz QYIKJJPTEKTFSR-YJBOKZPZSA-N 0 0 311.381 3.402 40 0 DGABRN CCOC(=O)C1CCN(C(=S)c2ccccc2OCC)CC1 ZINC000009188303 181606274 /nfs/dbraw/zinc/60/62/74/181606274.db2.gz WINUKMXCRSKELQ-UHFFFAOYSA-N 0 0 321.442 3.036 40 0 DGABRN COCCCNc1c(C)c(C)nc2cc(-c3ccco3)nn21 ZINC000012743758 181791743 /nfs/dbraw/zinc/79/17/43/181791743.db2.gz KAMMDPNUOHDONL-UHFFFAOYSA-N 0 0 300.362 3.055 40 0 DGABRN COc1ccc([C@@H](C)NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000014220699 181939000 /nfs/dbraw/zinc/93/90/00/181939000.db2.gz PVMQTTBANRSVRJ-CQSZACIVSA-N 0 0 319.426 3.352 40 0 DGABRN Cc1ccc(S(=O)(=O)Nc2ccc3sncc3c2)cc1 ZINC000190157047 432127522 /nfs/dbraw/zinc/12/75/22/432127522.db2.gz VZYUOAYANIWVBR-UHFFFAOYSA-N 0 0 304.396 3.406 40 0 DGABRN Cc1ccc(-n2nnnc2-c2c[nH]nc2-c2cccs2)cc1 ZINC000016311498 182039386 /nfs/dbraw/zinc/03/93/86/182039386.db2.gz XSBBGXIIEOIKMO-UHFFFAOYSA-N 0 0 308.370 3.089 40 0 DGABRN C(=C(/c1nnnn1-c1ccccc1)c1ccccc1)\N1CCCC1 ZINC000016450700 182045246 /nfs/dbraw/zinc/04/52/46/182045246.db2.gz CRJCEOSQYGZPKM-OBGWFSINSA-N 0 0 317.396 3.147 40 0 DGABRN COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000016952543 182065867 /nfs/dbraw/zinc/06/58/67/182065867.db2.gz YAQLZIKGHVLJJZ-XLAORIBOSA-N 0 0 324.376 3.146 40 0 DGABRN COc1cc2c(cc1OC)[C@H](CNC(=O)/C=C\c1ccccc1)C2 ZINC000016978117 182067039 /nfs/dbraw/zinc/06/70/39/182067039.db2.gz HWLXMCMRERXUQW-QWGSZXSUSA-N 0 0 323.392 3.173 40 0 DGABRN CC(=O)c1cccc(NC(=S)NC(=O)C=Cc2ccccc2)c1 ZINC000017024816 182068461 /nfs/dbraw/zinc/06/84/61/182068461.db2.gz YSAGXLHPCOMVTG-KHPPLWFESA-N 0 0 324.405 3.416 40 0 DGABRN CCOC(=O)COc1ccc(/C=C(/C)[N+](=O)[O-])c2ccccc12 ZINC000017119969 182075578 /nfs/dbraw/zinc/07/55/78/182075578.db2.gz QCWITBLXLXGWBQ-BENRWUELSA-N 0 0 315.325 3.419 40 0 DGABRN COc1ccc(CNC(=O)c2ccccc2SC)cc1OC ZINC000017298694 182081830 /nfs/dbraw/zinc/08/18/30/182081830.db2.gz PXUNPGCRQPFGEC-UHFFFAOYSA-N 0 0 317.410 3.356 40 0 DGABRN Cc1ncc(CN[C@@H](Cc2ccsc2)c2nccs2)cn1 ZINC000019287268 182112961 /nfs/dbraw/zinc/11/29/61/182112961.db2.gz VAMTULGGDPTALO-AWEZNQCLSA-N 0 0 316.455 3.377 40 0 DGABRN O=C(NCc1nnc(-c2cccs2)o1)c1cccc(F)c1F ZINC000019292678 182113332 /nfs/dbraw/zinc/11/33/32/182113332.db2.gz CTHWXXBTDNBXSP-UHFFFAOYSA-N 0 0 321.308 3.006 40 0 DGABRN CC(C)=CCOc1cc(C)nc2cc(C3CCOCC3)nn21 ZINC000019117220 182105390 /nfs/dbraw/zinc/10/53/90/182105390.db2.gz HIFFGMPJTQHPEP-UHFFFAOYSA-N 0 0 301.390 3.277 40 0 DGABRN O=C(Nc1nc(-c2cccnc2)cs1)c1ccnn1C(F)F ZINC000019340802 182117031 /nfs/dbraw/zinc/11/70/31/182117031.db2.gz VGFOOSQOBWMRNY-UHFFFAOYSA-N 0 0 321.312 3.049 40 0 DGABRN O=C(c1ccncc1)N1CCC[C@@H](c2cc3ncccc3cn2)C1 ZINC000019347362 182117862 /nfs/dbraw/zinc/11/78/62/182117862.db2.gz WLXGYWPNGAWKLX-MRXNPFEDSA-N 0 0 318.380 3.045 40 0 DGABRN CC(C)n1nccc1NC(=O)CCn1ccnc1-c1ccccc1 ZINC000019454603 182123753 /nfs/dbraw/zinc/12/37/53/182123753.db2.gz NVALBNBBQNUORW-UHFFFAOYSA-N 0 0 323.400 3.356 40 0 DGABRN COc1ccc(N)cc1NC(=O)c1cccc(Br)c1 ZINC000019477728 182124399 /nfs/dbraw/zinc/12/43/99/182124399.db2.gz LWDUDZWBXGLCCD-UHFFFAOYSA-N 0 0 321.174 3.292 40 0 DGABRN COCCCN(Cc1ccccn1)Cc1ccc(F)cc1F ZINC000019593262 182132703 /nfs/dbraw/zinc/13/27/03/182132703.db2.gz UTPUBPOHMBUQSK-UHFFFAOYSA-N 0 0 306.356 3.399 40 0 DGABRN CCn1nccc1-c1cc(N[C@H](C)c2ccccn2)nc(C)n1 ZINC000019655705 182134592 /nfs/dbraw/zinc/13/45/92/182134592.db2.gz DJOWHLHHWLLVII-GFCCVEGCSA-N 0 0 308.389 3.237 40 0 DGABRN C[C@@H](NC(=O)CCc1cn(C)c2ccccc12)c1ccccn1 ZINC000019657531 182134869 /nfs/dbraw/zinc/13/48/69/182134869.db2.gz XVLGFRTWCPTVOP-CQSZACIVSA-N 0 0 307.397 3.383 40 0 DGABRN Cc1ccccc1CNC(=O)c1ccc(CN2CCCC2=O)cc1 ZINC000019932368 182166351 /nfs/dbraw/zinc/16/63/51/182166351.db2.gz ACYICELCJPTOTQ-UHFFFAOYSA-N 0 0 322.408 3.047 40 0 DGABRN COc1ccccc1[C@@H](C)NC(=O)c1c(OC)cccc1OC ZINC000020025468 182180584 /nfs/dbraw/zinc/18/05/84/182180584.db2.gz HWUTZJSLUOJHSX-GFCCVEGCSA-N 0 0 315.369 3.203 40 0 DGABRN CCOc1ccccc1CNC(=O)COc1ccc(Cl)cc1 ZINC000020040063 182183049 /nfs/dbraw/zinc/18/30/49/182183049.db2.gz FWYOXCBXTJGMQB-UHFFFAOYSA-N 0 0 319.788 3.434 40 0 DGABRN Cc1nccn1-c1ccccc1CNC(=O)c1cccc(C)c1 ZINC000020047894 182183776 /nfs/dbraw/zinc/18/37/76/182183776.db2.gz AOMJNCNXEZWVJR-UHFFFAOYSA-N 0 0 305.381 3.419 40 0 DGABRN COc1ccc(CN2C(=O)CN=C2Nc2cccc(C)c2C)cc1 ZINC000020143129 182191724 /nfs/dbraw/zinc/19/17/24/182191724.db2.gz NXCQMKWJGACONV-UHFFFAOYSA-N 0 0 323.396 3.122 40 0 DGABRN COc1ccc(NC(=O)c2cc(N)ccc2Cl)c(OC)c1 ZINC000020194202 182196143 /nfs/dbraw/zinc/19/61/43/182196143.db2.gz CGFXVMHKEDPOHC-UHFFFAOYSA-N 0 0 306.749 3.192 40 0 DGABRN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2c(c1)CCN2 ZINC000020431750 182216904 /nfs/dbraw/zinc/21/69/04/182216904.db2.gz KVJRJSNSTZEISJ-UHFFFAOYSA-N 0 0 322.817 3.417 40 0 DGABRN CCOc1cccc(CNS(=O)(=O)Cc2ccccc2C)c1 ZINC000020459413 182220010 /nfs/dbraw/zinc/22/00/10/182220010.db2.gz JXCBLBRLFLCQHK-UHFFFAOYSA-N 0 0 319.426 3.013 40 0 DGABRN COc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 ZINC000020489529 182223787 /nfs/dbraw/zinc/22/37/87/182223787.db2.gz CQWHCIUIZIIKGR-UHFFFAOYSA-N 0 0 321.380 3.119 40 0 DGABRN CCOc1ccc(-c2nc(N)nc3c2C(=O)c2ccccc2-3)cc1 ZINC000020798084 182247365 /nfs/dbraw/zinc/24/73/65/182247365.db2.gz HHPPNMBDAWXVDO-UHFFFAOYSA-N 0 0 317.348 3.336 40 0 DGABRN COc1cc(N)c(C(=O)Nc2cccc(Cl)c2)cc1OC ZINC000021061141 182263796 /nfs/dbraw/zinc/26/37/96/182263796.db2.gz FMPVOIHGSFQBGK-UHFFFAOYSA-N 0 0 306.749 3.192 40 0 DGABRN COc1cc(C=O)ccc1OCc1nc(-c2cccc(C)c2)no1 ZINC000022120893 182308930 /nfs/dbraw/zinc/30/89/30/182308930.db2.gz WMFKLRWUIHHIRJ-UHFFFAOYSA-N 0 0 324.336 3.445 40 0 DGABRN CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1C ZINC000022250699 182316030 /nfs/dbraw/zinc/31/60/30/182316030.db2.gz BJAADAIENXFALN-UHFFFAOYSA-N 0 0 313.353 3.433 40 0 DGABRN O=C(Nc1c(F)cccc1F)c1cnc2ccccc2c1O ZINC000022233912 182314522 /nfs/dbraw/zinc/31/45/22/182314522.db2.gz VKAQLAMJMTUPKU-UHFFFAOYSA-N 0 0 300.264 3.059 40 0 DGABRN COc1ccc([C@H](C)NC(=O)c2cnc3ccccc3c2O)cc1 ZINC000022234044 182314573 /nfs/dbraw/zinc/31/45/73/182314573.db2.gz RPQARNKXKKRIKM-LBPRGKRZSA-N 0 0 322.364 3.028 40 0 DGABRN COc1ccc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OC ZINC000022521536 182325210 /nfs/dbraw/zinc/32/52/10/182325210.db2.gz KEMKNYHUDSMERR-OUCADQQQSA-N 0 0 321.442 3.101 40 0 DGABRN Cc1cccc(OCCNC(=O)[C@H](C)Oc2ccc(F)cc2)c1 ZINC000023733496 182367502 /nfs/dbraw/zinc/36/75/02/182367502.db2.gz HAQSNAIWOQPMRC-AWEZNQCLSA-N 0 0 317.360 3.097 40 0 DGABRN C[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccccc1 ZINC000025643458 182418334 /nfs/dbraw/zinc/41/83/34/182418334.db2.gz SUNIFXYNOHLTOD-ZDUSSCGKSA-N 0 0 319.788 3.303 40 0 DGABRN COCc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 ZINC000029143736 182554108 /nfs/dbraw/zinc/55/41/08/182554108.db2.gz UJIYAIRLPKPXCT-SOFGYWHQSA-N 0 0 311.337 3.214 40 0 DGABRN CCN1CCO[C@](O)(c2cc(Cl)cc(Cl)c2Cl)C1 ZINC000031924530 182628956 /nfs/dbraw/zinc/62/89/56/182628956.db2.gz BWWONPXPSMTYEI-LBPRGKRZSA-N 0 0 310.608 3.144 40 0 DGABRN CCc1ccc(N2C(=O)C[C@H](Nc3ccc(C)cc3)C2=O)cc1 ZINC000100849953 193805774 /nfs/dbraw/zinc/80/57/74/193805774.db2.gz ZQQXAKDVLSDVKQ-KRWDZBQOSA-N 0 0 308.381 3.301 40 0 DGABRN CCOc1ccc(N[C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000036635367 182831668 /nfs/dbraw/zinc/83/16/68/182831668.db2.gz WIEPKZHNFXPDDU-QGZVFWFLSA-N 0 0 324.380 3.138 40 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0 306.365 3.238 40 0 DGABRN Cn1cccc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O ZINC000015013492 431599898 /nfs/dbraw/zinc/59/98/98/431599898.db2.gz KMLYFZXNUVVXOO-NTEUORMPSA-N 0 0 316.357 3.401 40 0 DGABRN OC[C@H](O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 ZINC000015119175 431604168 /nfs/dbraw/zinc/60/41/68/431604168.db2.gz OGXNFSOEIVPPSG-SFHVURJKSA-N 0 0 306.365 3.134 40 0 biogenic,in-vitro DGABRN Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc(F)cc2)c(C)c1 ZINC000014219329 431584416 /nfs/dbraw/zinc/58/44/16/431584416.db2.gz LDVPZOFMRWGKCW-CYBMUJFWSA-N 0 0 307.390 3.482 40 0 DGABRN Cc1ccc(C(=O)NC(=S)NNc2ccccc2)cc1Cl ZINC000014257568 431586928 /nfs/dbraw/zinc/58/69/28/431586928.db2.gz WUHNPNZVJUYQKX-UHFFFAOYSA-N 0 0 319.817 3.280 40 0 DGABRN Cc1cccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000014336878 431589975 /nfs/dbraw/zinc/58/99/75/431589975.db2.gz IQCNFOKTBJHXRF-UHFFFAOYSA-N 0 0 309.818 3.469 40 0 DGABRN COCc1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 ZINC000025335574 431654933 /nfs/dbraw/zinc/65/49/33/431654933.db2.gz NCWDOLVOMIOHNN-UHFFFAOYSA-N 0 0 313.353 3.133 40 0 DGABRN COCCN1CN=C(c2ccccc2)N(c2cc(C)cc(C)c2)C1 ZINC000019974132 431623994 /nfs/dbraw/zinc/62/39/94/431623994.db2.gz APOGPVHBORCHRM-UHFFFAOYSA-N 0 0 323.440 3.434 40 0 DGABRN S=C(NCc1nc(-c2ccccc2)no1)Nc1ccccc1 ZINC000020530503 431625220 /nfs/dbraw/zinc/62/52/20/431625220.db2.gz JMAGPULAKKINGQ-UHFFFAOYSA-N 0 0 310.382 3.223 40 0 DGABRN C[C@]12CC[C@H]3[C@@H](C(=O)C[C@@]4(O)CCCC[C@]34C)[C@@H]1CCC2=O ZINC000118930565 431625923 /nfs/dbraw/zinc/62/59/23/431625923.db2.gz OPUILRVNLBOLOW-XOLUHBSGSA-N 0 0 304.430 3.282 40 0 DGABRN Nc1cc(Br)ccc1NC(=O)c1ccc(F)cc1 ZINC000020520948 431626124 /nfs/dbraw/zinc/62/61/24/431626124.db2.gz UVVLEFABZZMMMB-UHFFFAOYSA-N 0 0 309.138 3.423 40 0 DGABRN CCOC(=O)c1nnc2c(-c3ccccc3)c(C(C)C)nn2c1C ZINC000020797857 431626484 /nfs/dbraw/zinc/62/64/84/431626484.db2.gz RNHOIWMTWZKBCP-UHFFFAOYSA-N 0 0 324.384 3.400 40 0 DGABRN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c1C ZINC000078403838 431665449 /nfs/dbraw/zinc/66/54/49/431665449.db2.gz AJOPIBMJNMVVSE-LBPRGKRZSA-N 0 0 316.426 3.461 40 0 DGABRN C[C@@H](NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2)c1ccccc1 ZINC000078403792 431667601 /nfs/dbraw/zinc/66/76/01/431667601.db2.gz KLYKFGMIGUTJDO-QWHCGFSZSA-N 0 0 316.426 3.083 40 0 DGABRN C[C@@H](OC[C@@H]1CCCO1)C(=O)O[C@H]1CCSc2ccccc21 ZINC000078442687 431669561 /nfs/dbraw/zinc/66/95/61/431669561.db2.gz VZAHCDAQVZLKRO-IPYPFGDCSA-N 0 0 322.426 3.351 40 0 DGABRN C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000027974692 431696893 /nfs/dbraw/zinc/69/68/93/431696893.db2.gz TZNCEJBBJYGMSQ-RBSFLKMASA-N 0 0 313.397 3.243 40 0 DGABRN Cc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(C)c1Cl ZINC000027981961 431697478 /nfs/dbraw/zinc/69/74/78/431697478.db2.gz KPGAICZOJCIURE-UHFFFAOYSA-N 0 0 303.793 3.281 40 0 DGABRN CSc1ccc(Cl)c(C(=O)N[C@@H](C)c2cnn(C)c2)c1 ZINC000027919169 431698581 /nfs/dbraw/zinc/69/85/81/431698581.db2.gz IZIQEOHHKVICGC-VIFPVBQESA-N 0 0 309.822 3.286 40 0 DGABRN CCC1CCC(NC(=O)C(=O)Nc2ccc(C)c(C)c2)CC1 ZINC000078701520 431699724 /nfs/dbraw/zinc/69/97/24/431699724.db2.gz BXOAVMJBOUUDND-UHFFFAOYSA-N 0 0 302.418 3.327 40 0 DGABRN Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cc(C)ccn1 ZINC000028235724 431702288 /nfs/dbraw/zinc/70/22/88/431702288.db2.gz ZOYHBRVNTAMMSP-UHFFFAOYSA-N 0 0 306.369 3.445 40 0 DGABRN COC(=O)c1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1 ZINC000028210913 431703735 /nfs/dbraw/zinc/70/37/35/431703735.db2.gz YHIGVODCNVMWCQ-UHFFFAOYSA-N 0 0 309.243 3.143 40 0 DGABRN CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(F)cc1 ZINC000030755023 431745732 /nfs/dbraw/zinc/74/57/32/431745732.db2.gz WVSBJCIGRDUZQB-INIZCTEOSA-N 0 0 305.324 3.439 40 0 DGABRN Cc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1 ZINC000030855208 431747383 /nfs/dbraw/zinc/74/73/83/431747383.db2.gz KPYQVAKBXKKGPI-UHFFFAOYSA-N 0 0 310.397 3.080 40 0 DGABRN COc1ccc(CCC(=O)N(C)Cc2ccccc2)cc1OC ZINC000030848319 431747770 /nfs/dbraw/zinc/74/77/70/431747770.db2.gz WFRLFDKOEMEOKQ-UHFFFAOYSA-N 0 0 313.397 3.295 40 0 DGABRN CCS(=O)(=O)Nc1cccc(C(=O)Nc2ccccc2C)c1 ZINC000029505243 431722970 /nfs/dbraw/zinc/72/29/70/431722970.db2.gz ZXCKKCGTDHZLCG-UHFFFAOYSA-N 0 0 318.398 3.009 40 0 DGABRN CCOC(=O)c1cnc2ccc(Br)nc2c1Cl ZINC000033359103 431811878 /nfs/dbraw/zinc/81/18/78/431811878.db2.gz ZDZHIZAZXZRZOS-UHFFFAOYSA-N 0 0 315.554 3.222 40 0 DGABRN Cc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)o1 ZINC000033652937 431814910 /nfs/dbraw/zinc/81/49/10/431814910.db2.gz KQGCBRYUSQHNCU-UHFFFAOYSA-N 0 0 318.185 3.416 40 0 DGABRN S=C(NCCSCc1ccccc1)NCc1ccco1 ZINC000033912504 431816386 /nfs/dbraw/zinc/81/63/86/431816386.db2.gz LKIFUAXWEXVQSH-UHFFFAOYSA-N 0 0 306.456 3.177 40 0 DGABRN Cc1cccc(N[C@H]2CC(=O)N(c3ccccc3C)C2=O)c1C ZINC000036635378 431840018 /nfs/dbraw/zinc/84/00/18/431840018.db2.gz PGROIEJRMVQDLR-INIZCTEOSA-N 0 0 308.381 3.356 40 0 DGABRN Cc1ccc(N[C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)c(C)c1 ZINC000036635724 431840255 /nfs/dbraw/zinc/84/02/55/431840255.db2.gz AJLHRFXIIJCSMH-MRXNPFEDSA-N 0 0 312.344 3.187 40 0 DGABRN Cc1ccc(NC(=O)c2cn(C)c3ccccc3c2=O)c(C)c1 ZINC000041056951 431858081 /nfs/dbraw/zinc/85/80/81/431858081.db2.gz IBXKQIXYJBRUHB-UHFFFAOYSA-N 0 0 306.365 3.408 40 0 DGABRN Fc1cc(Br)cc(OCCC2OCCCO2)c1 ZINC000089064052 431859662 /nfs/dbraw/zinc/85/96/62/431859662.db2.gz PEUJUPAYIKYCGB-UHFFFAOYSA-N 0 0 305.143 3.120 40 0 DGABRN CSc1ccccc1NC(=O)Cn1ccc(=O)c2ccccc21 ZINC000123370349 431863144 /nfs/dbraw/zinc/86/31/44/431863144.db2.gz WGDRLTNKPPQOJE-UHFFFAOYSA-N 0 0 324.405 3.362 40 0 DGABRN COc1ccc(-c2cc3nc(C)cc(N4CCCC4)n3n2)cc1 ZINC000035315214 431830419 /nfs/dbraw/zinc/83/04/19/431830419.db2.gz FIBWHJHQGMKRGQ-UHFFFAOYSA-N 0 0 308.385 3.314 40 0 DGABRN O=C(NCc1nc(-c2cccs2)no1)c1ccccc1Cl ZINC000036133278 431836940 /nfs/dbraw/zinc/83/69/40/431836940.db2.gz RCSTVZSQQQJOOL-UHFFFAOYSA-N 0 0 319.773 3.382 40 0 DGABRN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)c1snnc1-c1ccccc1 ZINC000036366674 431838869 /nfs/dbraw/zinc/83/88/69/431838869.db2.gz HTNFDZYPJCNEPI-KWCYVHTRSA-N 0 0 311.410 3.147 40 0 DGABRN CCOc1cc(-c2nnc(COc3ccccc3)[nH]2)ccc1O ZINC000085384566 431838877 /nfs/dbraw/zinc/83/88/77/431838877.db2.gz BESZCBBIVTVQJE-UHFFFAOYSA-N 0 0 311.341 3.155 40 0 DGABRN COc1ccc([C@@H](N)c2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000095533713 431926330 /nfs/dbraw/zinc/92/63/30/431926330.db2.gz BZFHUHKLVITKNM-CQSZACIVSA-N 0 0 314.776 3.182 40 0 DGABRN CC(C)(C)OC(=O)N1CCN(c2cccc3cnccc32)CC1 ZINC000044713445 431876941 /nfs/dbraw/zinc/87/69/41/431876941.db2.gz NHFVAONVLCETEV-UHFFFAOYSA-N 0 0 313.401 3.292 40 0 DGABRN Cc1cn2c(CN(C)C(=O)C3[C@@H]4CCC[C@H]34)c(C)nc2s1 ZINC000089743407 431877277 /nfs/dbraw/zinc/87/72/77/431877277.db2.gz SLXMVPPQSGOATC-ONXXMXGDSA-N 0 0 303.431 3.017 40 0 DGABRN COc1ccccc1CN(C)C(=O)[C@@H](C)Oc1ccc(F)cc1 ZINC000045477263 431886357 /nfs/dbraw/zinc/88/63/57/431886357.db2.gz PGRHCBBJQQHXGN-CYBMUJFWSA-N 0 0 317.360 3.260 40 0 DGABRN Cc1cc(C)n(-c2nc3c(cc(SCCO)cc3C)s2)n1 ZINC000045946615 431891295 /nfs/dbraw/zinc/89/12/95/431891295.db2.gz NCQWBPBTSMPWTE-UHFFFAOYSA-N 0 0 319.455 3.492 40 0 DGABRN COC(=O)c1cc(Br)ccc1-c1ccc(C=O)o1 ZINC000045920173 431891677 /nfs/dbraw/zinc/89/16/77/431891677.db2.gz VSMCJLFSEXWKGF-UHFFFAOYSA-N 0 0 309.115 3.308 40 0 DGABRN COc1cc(OC)cc(C(=O)NCCSC2CCCC2)c1 ZINC000046450256 431897245 /nfs/dbraw/zinc/89/72/45/431897245.db2.gz SZWNLJUTTUCWJL-UHFFFAOYSA-N 0 0 309.431 3.109 40 0 DGABRN COC[C@H]1CN(Cc2cccs2)Cc2nn(CC3CC3)cc21 ZINC000096060441 431937203 /nfs/dbraw/zinc/93/72/03/431937203.db2.gz YUNKICKCRWIEHH-CQSZACIVSA-N 0 0 317.458 3.100 40 0 DGABRN CC(C)n1nc(Cn2cccc2)c2c1CN(Cc1ccco1)C2 ZINC000096084543 431937576 /nfs/dbraw/zinc/93/75/76/431937576.db2.gz IGUJWOPQHHSYGQ-UHFFFAOYSA-N 0 0 310.401 3.423 40 0 DGABRN CC(C)Oc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000049226593 431937982 /nfs/dbraw/zinc/93/79/82/431937982.db2.gz COLJFCDWFSCTQZ-UHFFFAOYSA-N 0 0 313.353 3.497 40 0 DGABRN CC(C)[C@H]1CO[C@@]2(CCN(c3nccc(C(F)(F)F)n3)C2)C1 ZINC000096072040 431938033 /nfs/dbraw/zinc/93/80/33/431938033.db2.gz LOESOPJPJRGQTL-RISCZKNCSA-N 0 0 315.339 3.137 40 0 DGABRN CO[C@H]1CCN(C(=O)c2ccc(C)nc2)C[C@@H]1Cc1ccccc1 ZINC000096110480 431939071 /nfs/dbraw/zinc/93/90/71/431939071.db2.gz KAGVWFCXIUJYJQ-OALUTQOASA-N 0 0 324.424 3.110 40 0 DGABRN COCCc1nc(N)cc(Nc2cc(Cl)cc(Cl)c2)n1 ZINC000049467727 431940479 /nfs/dbraw/zinc/94/04/79/431940479.db2.gz ALHRMNCLLFEKQR-UHFFFAOYSA-N 0 0 313.188 3.298 40 0 DGABRN COc1ccc(CN(C)C(=O)COc2cccc(Cl)c2)cc1 ZINC000049535499 431941476 /nfs/dbraw/zinc/94/14/76/431941476.db2.gz LLJZJKQZWVRLFL-UHFFFAOYSA-N 0 0 319.788 3.386 40 0 DGABRN c1cc(CN2CCN(Cc3cccnc3)c3ncccc3C2)co1 ZINC000096198941 431942305 /nfs/dbraw/zinc/94/23/05/431942305.db2.gz CCYLOLQOTQJKFV-UHFFFAOYSA-N 0 0 320.396 3.092 40 0 DGABRN Cc1nc([C@H]2COCCN2C(=O)CC2=CCCCC2)cs1 ZINC000096220127 431942506 /nfs/dbraw/zinc/94/25/06/431942506.db2.gz AIRUBGOAFVXBPD-OAHLLOKOSA-N 0 0 306.431 3.242 40 0 DGABRN c1sc(N2CCCC2)nc1[C@@H]1COCCN1C1CCCC1 ZINC000096218044 431942933 /nfs/dbraw/zinc/94/29/33/431942933.db2.gz QBPXQUJABIBWCP-HNNXBMFYSA-N 0 0 307.463 3.059 40 0 DGABRN Cc1ccccc1NC(=O)N1CCC[C@]2(CCCC(=O)N2C)C1 ZINC000096229736 431943142 /nfs/dbraw/zinc/94/31/42/431943142.db2.gz WOHRBIIDOGFVII-GOSISDBHSA-N 0 0 315.417 3.004 40 0 DGABRN CO[C@@H]1CC2(CCN(c3nncs3)CC2)c2ccc(C)cc21 ZINC000096241855 431943859 /nfs/dbraw/zinc/94/38/59/431943859.db2.gz KNDFGZGNFRQOCS-OAHLLOKOSA-N 0 0 315.442 3.476 40 0 DGABRN CC(C)N1c2sc(-c3ccsc3)nc2C[C@H]1C(=O)N(C)C ZINC000096264481 431944100 /nfs/dbraw/zinc/94/41/00/431944100.db2.gz ABFARADTUNSCPT-LBPRGKRZSA-N 0 0 321.471 3.099 40 0 DGABRN COc1ccc(NS(=O)(=O)c2cc(C)c(OC)cc2C)cc1 ZINC000055547869 431983652 /nfs/dbraw/zinc/98/36/52/431983652.db2.gz UUJPWTGWCMXVQC-UHFFFAOYSA-N 0 0 321.398 3.121 40 0 DGABRN COc1cc(C)c(S(=O)(=O)Nc2cccc(F)c2)cc1C ZINC000055548015 431983727 /nfs/dbraw/zinc/98/37/27/431983727.db2.gz WJFXLZQLCMOMOF-UHFFFAOYSA-N 0 0 309.362 3.252 40 0 DGABRN Cc1cccc(C)c1N1C(=O)C[C@@H](Nc2cccc(F)c2)C1=O ZINC000101275537 431983950 /nfs/dbraw/zinc/98/39/50/431983950.db2.gz KFODDFGZFFHAQR-OAHLLOKOSA-N 0 0 312.344 3.187 40 0 DGABRN O=C1C[C@H](Nc2ccccc2Cl)C(=O)N1c1cccc(F)c1 ZINC000101276556 431984028 /nfs/dbraw/zinc/98/40/28/431984028.db2.gz NBOMAMRYPQIMMR-AWEZNQCLSA-N 0 0 318.735 3.223 40 0 DGABRN Cc1cccc(N[C@@H]2CC(=O)N(c3ccccc3C)C2=O)c1C ZINC000101275231 431984052 /nfs/dbraw/zinc/98/40/52/431984052.db2.gz PGROIEJRMVQDLR-MRXNPFEDSA-N 0 0 308.381 3.356 40 0 DGABRN Cc1cc(C)c(N[C@H]2CC(=O)N(c3ccccc3)C2=O)c(C)c1 ZINC000101275056 431984113 /nfs/dbraw/zinc/98/41/13/431984113.db2.gz OENNJJINTMXHHK-INIZCTEOSA-N 0 0 308.381 3.356 40 0 DGABRN COc1ccc(N2C(=O)C[C@H](Nc3c(C)cccc3C)C2=O)cc1 ZINC000101275963 431984161 /nfs/dbraw/zinc/98/41/61/431984161.db2.gz GNNMWSZTWSOXQO-INIZCTEOSA-N 0 0 324.380 3.056 40 0 DGABRN COc1ccc(S(=O)(=O)N(C)c2cc(C)ccc2C)cc1F ZINC000055674810 431984899 /nfs/dbraw/zinc/98/48/99/431984899.db2.gz WQBVZCKEIKDPPA-UHFFFAOYSA-N 0 0 323.389 3.276 40 0 DGABRN C[C@@H](COc1ccccc1)NC(=O)CCc1ccc(F)cc1 ZINC000055732150 431985416 /nfs/dbraw/zinc/98/54/16/431985416.db2.gz XFGAGJDYQYNMHI-AWEZNQCLSA-N 0 0 301.361 3.342 40 0 DGABRN CC(C)(C)OC(=O)NC1C[C@H]2CCC[C@@H](C1)C2(O)C(F)(F)F ZINC000057218939 431991256 /nfs/dbraw/zinc/99/12/56/431991256.db2.gz BOFSILUSRBBRJC-QLHKPRNWSA-N 0 0 323.355 3.383 40 0 DGABRN O=C([O-])[C@H](Cc1ccc(Cl)cc1Cl)[NH+]1CCCCC1 ZINC000057630377 431993215 /nfs/dbraw/zinc/99/32/15/431993215.db2.gz LYJOAPUOUNKEAB-ZDUSSCGKSA-N 0 0 302.201 3.475 40 0 DGABRN Cc1ccc(CN2CC3(C2)C[C@H](Oc2cccnc2)CS3)o1 ZINC000248126190 432270275 /nfs/dbraw/zinc/27/02/75/432270275.db2.gz WZGQHRNMTWLQRB-INIZCTEOSA-N 0 0 316.426 3.122 40 0 DGABRN Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C)CC2=O)c1 ZINC000059227291 431998281 /nfs/dbraw/zinc/99/82/81/431998281.db2.gz RCYXGZNLGAIPPN-HNNXBMFYSA-N 0 0 308.381 3.295 40 0 DGABRN C[C@]12CC[C@@H]3[C@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O ZINC000253504578 432399416 /nfs/dbraw/zinc/39/94/16/432399416.db2.gz HMFQSUMWKTYRNZ-UGOMVEEKSA-N 0 0 304.430 3.138 40 0 biogenic,in-vitro DGABRN O=C(c1ccccc1)N1Cc2nccn2C[C@H]1c1ccccc1 ZINC000257201373 432417481 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/nfs/dbraw/zinc/86/36/29/1193863629.db2.gz YPLYKJQCTIPVQH-LIRRHRJNSA-N 0 0 306.365 3.389 40 0 DGABRN Cc1ccccc1Cn1cc(NC(=O)Cc2ccccc2)cn1 ZINC000027920263 1193869946 /nfs/dbraw/zinc/86/99/46/1193869946.db2.gz AUJYCHTWSWYOOZ-UHFFFAOYSA-N 0 0 305.381 3.421 40 0 DGABRN Cc1nn(-c2ccc(NC(=O)[C@@H]3CCCO3)cc2)c(C)c1Cl ZINC000028242592 1193871726 /nfs/dbraw/zinc/87/17/26/1193871726.db2.gz QHEXMRBPZFYTLR-AWEZNQCLSA-N 0 0 319.792 3.260 40 0 DGABRN CC1=CC(C)(C)Nc2c(C(=O)C(=O)N3CCCCC3)cccc21 ZINC001738811146 1203137865 /nfs/dbraw/zinc/13/78/65/1203137865.db2.gz WNKLKKKJPLKASK-UHFFFAOYSA-N 0 0 312.413 3.489 40 0 DGABRN