smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(N2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)n1 ZINC000072149102 203171413 /nfs/dbraw/zinc/17/14/13/203171413.db2.gz YUUKYFOIWNQXIT-CEWLAPEOSA-N 0 3 330.435 3.020 50 30 EGEAHN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@H]2CN3CCC2CC3)c1 ZINC000000094192 205401156 /nfs/dbraw/zinc/40/11/56/205401156.db2.gz ONZMAEXKDOLEOZ-SFHVURJKSA-N 0 3 327.472 3.348 50 30 EGEAHN N#Cc1cccc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)c1 ZINC000091677605 454456688 /nfs/dbraw/zinc/45/66/88/454456688.db2.gz WHGNPMWIXRFZPC-PZJWPPBQSA-N 0 3 332.451 3.050 50 30 EGEAHN C=CCc1cccc(OC)c1OCCCCN1CCN(CC)CC1 ZINC000023076579 519143292 /nfs/dbraw/zinc/14/32/92/519143292.db2.gz KMLHFGBTURVANI-UHFFFAOYSA-N 0 3 332.488 3.220 50 30 EGEAHN COc1ccc2[nH]cc(CC(C#N)C(=O)NCCc3ccccc3)c2c1 ZINC000049547455 525494726 /nfs/dbraw/zinc/49/47/26/525494726.db2.gz ISDZXIHXINBWTH-MRXNPFEDSA-N 0 3 347.418 3.218 50 30 biogenic EGEAHN O=C(NCC#CCN1CCCC1)NC(c1ccccc1)c1ccccc1 ZINC000075164693 527546172 /nfs/dbraw/zinc/54/61/72/527546172.db2.gz SQIKEKQQNMPSSI-UHFFFAOYSA-N 0 3 347.462 3.174 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCSCC4)[C@H]3C[C@H]12 ZINC000061992885 276877392 /nfs/dbraw/zinc/87/73/92/276877392.db2.gz ZCCNWNMIFSQHGL-FSNPWBFUSA-N 0 3 335.513 3.349 50 30 biogenic EGEAHN CCCOC(=O)N1CCC[C@@]2(CCN(Cc3cccc(C#N)c3)C2)C1 ZINC000067714351 453959924 /nfs/dbraw/zinc/95/99/24/453959924.db2.gz IKMCSNVJJHHAQV-FQEVSTJZSA-N 0 3 341.455 3.393 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2OC)c1 ZINC000057524804 454134471 /nfs/dbraw/zinc/13/44/71/454134471.db2.gz XKHOBXAWZLGADE-AWEZNQCLSA-N 0 3 340.379 3.033 50 30 EGEAHN CC(C)CN1CC2(CC1=O)CCN(Cc1ccc(C#N)cc1)CC2 ZINC000095388153 454200747 /nfs/dbraw/zinc/20/07/47/454200747.db2.gz MDTPKYLYVDKPKY-UHFFFAOYSA-N 0 3 325.456 3.029 50 30 EGEAHN CC[NH+](CC)CCNC(=O)c1ccc(N=Cc2ccccc2[O-])cc1 ZINC000252679196 455827798 /nfs/dbraw/zinc/82/77/98/455827798.db2.gz JIIOQUBMHDSXOQ-UHFFFAOYSA-N 0 3 339.439 3.214 50 30 EGEAHN Cc1ccc(CN2CCN(/N=C/c3ccc(N(C)C)cc3)CC2)cc1 ZINC000020189243 202035240 /nfs/dbraw/zinc/03/52/40/202035240.db2.gz YXAMMGSXGMHYQR-CJLVFECKSA-N 0 3 336.483 3.213 50 30 EGEAHN C=CCn1cc(CNCCOc2cccc3ccc(C)nc32)c(C)n1 ZINC000055576207 258015044 /nfs/dbraw/zinc/01/50/44/258015044.db2.gz GPGGGJMPDLNGGW-UHFFFAOYSA-N 0 3 336.439 3.403 50 30 EGEAHN CCCCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000013118208 453447511 /nfs/dbraw/zinc/44/75/11/453447511.db2.gz XCNTYAMCOLKFEW-UHFFFAOYSA-N 0 3 344.528 3.273 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccc(F)cc2)c1 ZINC000057524967 454134682 /nfs/dbraw/zinc/13/46/82/454134682.db2.gz FQICCKVARLTAJT-ZDUSSCGKSA-N 0 3 328.343 3.164 50 30 EGEAHN S[C@H](COCc1ccccc1)CN1CCN(c2ccccc2)CC1 ZINC000055464355 526388338 /nfs/dbraw/zinc/38/83/38/526388338.db2.gz QJXSVJCMRJTVAZ-FQEVSTJZSA-N 0 3 342.508 3.324 50 30 EGEAHN C=CCN(CC=C)Cc1cc(O)c(CN(CC=C)CC=C)cc1O ZINC000004018735 207107075 /nfs/dbraw/zinc/10/70/75/207107075.db2.gz ROENDVUHWVKPEA-UHFFFAOYSA-N 0 3 328.456 3.446 50 30 EGEAHN CCN(CC)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 ZINC000005808342 452903610 /nfs/dbraw/zinc/90/36/10/452903610.db2.gz RWABKCTVSRVHKA-OQKWZONESA-N 0 3 337.471 3.084 50 30 EGEAHN COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)cc1C ZINC000067559018 453942598 /nfs/dbraw/zinc/94/25/98/453942598.db2.gz YADHADQHKOTMGR-XJKSGUPXSA-N 0 3 334.423 3.211 50 30 EGEAHN COc1cc(Oc2ccnc(OC)c2C#N)ccc1CN1CCCC1 ZINC000067805402 453967800 /nfs/dbraw/zinc/96/78/00/453967800.db2.gz FIKGMJVOVAYAJS-UHFFFAOYSA-N 0 3 339.395 3.359 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCSCC4)[C@H]3C[C@@H]12 ZINC000061992884 517317644 /nfs/dbraw/zinc/31/76/44/517317644.db2.gz ZCCNWNMIFSQHGL-DIKXUDHVSA-N 0 3 335.513 3.349 50 30 biogenic EGEAHN Cc1c(CN2CCCN(Cc3ccc(F)cc3)CC2)cc(C#N)n1C ZINC000072174495 203182906 /nfs/dbraw/zinc/18/29/06/203182906.db2.gz HHTJAWAKYPVAFC-UHFFFAOYSA-N 0 3 340.446 3.052 50 30 EGEAHN N#Cc1cccc(C(=O)N2CCCN(CCCc3ccccc3)CC2)c1 ZINC000077354396 203382221 /nfs/dbraw/zinc/38/22/21/203382221.db2.gz DDWGKJCUZGRCSX-UHFFFAOYSA-N 0 3 347.462 3.339 50 30 EGEAHN N#Cc1cccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1 ZINC000095377987 454198495 /nfs/dbraw/zinc/19/84/95/454198495.db2.gz LRRBLSNZVBJUFD-TZIWHRDSSA-N 0 3 345.446 3.295 50 30 EGEAHN N#Cc1ccc(CN2CCC3(CCC(=O)N(CC4CC4)C3)CC2)cc1 ZINC000091973726 454497678 /nfs/dbraw/zinc/49/76/78/454497678.db2.gz BTLVBDISFVHPEL-UHFFFAOYSA-N 0 3 337.467 3.173 50 30 EGEAHN Cc1cc(C(C#N)C(=O)OCc2ccccc2)c([N+](=O)[O-])cc1F ZINC000113276561 454921437 /nfs/dbraw/zinc/92/14/37/454921437.db2.gz IYULZAQZZQQAFH-AWEZNQCLSA-N 0 3 328.299 3.393 50 30 EGEAHN CC[C@H](CO)N(Cc1cc(C#CCO)cs1)Cc1ccc(F)cc1 ZINC000055166109 522205240 /nfs/dbraw/zinc/20/52/40/522205240.db2.gz CXAIGJBCWBZCGQ-GOSISDBHSA-N 0 3 347.455 3.004 50 30 EGEAHN C=CCn1cc(CNCCc2csc(-c3cccnc3)n2)c(C)n1 ZINC000055341615 214309187 /nfs/dbraw/zinc/30/91/87/214309187.db2.gz VGGITRJYRGTZBQ-UHFFFAOYSA-N 0 3 339.468 3.228 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccn4)[C@H]3C[C@@H]12 ZINC000012659958 207184834 /nfs/dbraw/zinc/18/48/34/207184834.db2.gz BFJNQCPSOZSEFY-WVXKDWSHSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN Cc1[nH]c2ccccc2c(=O)c1CC(C#N)C(=O)Nc1ccccc1 ZINC000065365736 454553975 /nfs/dbraw/zinc/55/39/75/454553975.db2.gz PMQOMUSKYGDVKM-CQSZACIVSA-N 0 3 331.375 3.158 50 30 EGEAHN CSc1nc(NCCN(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820500 202021986 /nfs/dbraw/zinc/02/19/86/202021986.db2.gz PWBQMZAQWYYDCJ-UHFFFAOYSA-N 0 3 347.875 3.364 50 30 EGEAHN C=CCN(CC=C)CCOc1ccc(I)cc1 ZINC000020272631 212115431 /nfs/dbraw/zinc/11/54/31/212115431.db2.gz PSBWVLHVBCKULU-UHFFFAOYSA-N 0 3 343.208 3.344 50 30 EGEAHN Cc1cccc2[nH]c([C@H]3CCCN(Cc4cc(C#N)n(C)c4)C3)nc21 ZINC000072158774 203175521 /nfs/dbraw/zinc/17/55/21/203175521.db2.gz VQTITWYIVKCHMD-INIZCTEOSA-N 0 3 333.439 3.461 50 30 EGEAHN Cc1cccc2nc([C@H]3CCCN(Cc4cc(C#N)n(C)c4)C3)[nH]c21 ZINC000072158774 203175527 /nfs/dbraw/zinc/17/55/27/203175527.db2.gz VQTITWYIVKCHMD-INIZCTEOSA-N 0 3 333.439 3.461 50 30 EGEAHN COc1ccc(NC(=O)C(C#N)Cc2cc(OC)ccc2OC)cc1 ZINC000057525126 454134430 /nfs/dbraw/zinc/13/44/30/454134430.db2.gz OWGDKRQHANDTQW-AWEZNQCLSA-N 0 3 340.379 3.033 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccn4)[C@H]3C[C@H]12 ZINC000012659960 207183781 /nfs/dbraw/zinc/18/37/81/207183781.db2.gz BFJNQCPSOZSEFY-TWHPPBISSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN Cc1c(Cl)cccc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N ZINC000005009253 280232437 /nfs/dbraw/zinc/23/24/37/280232437.db2.gz IGQLYNXQFQZZNT-UHFFFAOYSA-N 0 3 338.798 3.241 50 30 EGEAHN C#CCOc1cc(Br)c(CNCC(C)C)cc1OC ZINC000002861742 452729564 /nfs/dbraw/zinc/72/95/64/452729564.db2.gz PFHQDWNVSPTDLG-UHFFFAOYSA-N 0 3 326.234 3.215 50 30 EGEAHN N#Cc1cc(NC[C@@H]2CCC[C@@H]3CCCCN23)c([N+](=O)[O-])cc1C#N ZINC000004628959 452811357 /nfs/dbraw/zinc/81/13/57/452811357.db2.gz TWZKYQDKKNQNIW-HOTGVXAUSA-N 0 3 339.399 3.157 50 30 EGEAHN CCCN1CCc2nc(N)c(C#N)c(-c3ccc4[nH]ccc4c3)c2C1 ZINC000072148163 454272834 /nfs/dbraw/zinc/27/28/34/454272834.db2.gz BGRSQDDPLLDXCC-UHFFFAOYSA-N 0 3 331.423 3.452 50 30 EGEAHN CC(C)(O)C#Cc1ccc(CN2CCC(O)(c3ccccc3)CC2)cc1 ZINC000670458831 548219410 /nfs/dbraw/zinc/21/94/10/548219410.db2.gz LIGZMCIFSUWIDB-UHFFFAOYSA-N 0 3 349.474 3.293 50 30 EGEAHN CCn1cc(O[C@@H]2CCC[C@@H]2NCc2ccc(C#N)cc2F)cn1 ZINC000685940445 550456405 /nfs/dbraw/zinc/45/64/05/550456405.db2.gz ACWQKGYZBVLQCB-ZWKOTPCHSA-N 0 3 328.391 3.003 50 30 EGEAHN C[C@H](NCc1ccc(C#CCO)s1)c1ccccc1-n1cccn1 ZINC000952976198 1334628720 /nfs/dbraw/zinc/62/87/20/1334628720.db2.gz UYJRURGLLBJWGD-HNNXBMFYSA-N 0 3 337.448 3.128 50 30 EGEAHN CC(=O)NC[C@H]1CCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067856809 215233269 /nfs/dbraw/zinc/23/32/69/215233269.db2.gz XWJACTRGPQCDRT-MRXNPFEDSA-N 0 3 337.423 3.166 50 30 EGEAHN COc1cc(CN2CCCC2)ccc1Oc1ccnc(OC)c1C#N ZINC000067872473 215238113 /nfs/dbraw/zinc/23/81/13/215238113.db2.gz GLQAJXFJCIMUCX-UHFFFAOYSA-N 0 3 339.395 3.359 50 30 EGEAHN CC(C)(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000002289253 452693371 /nfs/dbraw/zinc/69/33/71/452693371.db2.gz IDBLOCCNPRMCDV-UHFFFAOYSA-N 0 3 349.474 3.389 50 30 EGEAHN COc1ccccc1C1CCN(Cc2cc(C#CCO)cs2)CC1 ZINC000828644582 1292487127 /nfs/dbraw/zinc/48/71/27/1292487127.db2.gz GKXVRERILFDCJT-UHFFFAOYSA-N 0 3 341.476 3.480 50 30 EGEAHN OCC#Cc1csc(CN2CCC(OCc3ccccc3)CC2)c1 ZINC000383868909 1297575939 /nfs/dbraw/zinc/57/59/39/1297575939.db2.gz WQPRDVLJIXFCLZ-UHFFFAOYSA-N 0 3 341.476 3.273 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2OC)c1 ZINC000057524808 214433903 /nfs/dbraw/zinc/43/39/03/214433903.db2.gz XKHOBXAWZLGADE-CQSZACIVSA-N 0 3 340.379 3.033 50 30 EGEAHN N=C(N)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000004673382 210242584 /nfs/dbraw/zinc/24/25/84/210242584.db2.gz WDJCNXSMIWVYFP-DNTJNYDQSA-N 0 3 337.210 3.180 50 30 EGEAHN CN1CCC(N(Cc2ccncc2)C(=O)Nc2cccc(C#N)c2)CC1 ZINC000072152369 216040534 /nfs/dbraw/zinc/04/05/34/216040534.db2.gz OAANBRYSMQBJMB-UHFFFAOYSA-N 0 3 349.438 3.082 50 30 EGEAHN Cc1ccc([C@H]2CN(c3cc(C#N)ccn3)[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000095385192 218316972 /nfs/dbraw/zinc/31/69/72/218316972.db2.gz JFRLAVDNCXRWNQ-CEMLEFRQSA-N 0 3 344.462 3.328 50 30 EGEAHN C=CCn1cc(CN[C@@H]2CCCN(Cc3ccccc3F)C2)c(C)n1 ZINC000020598353 519282328 /nfs/dbraw/zinc/28/23/28/519282328.db2.gz MFGJCQSTPJIQAZ-LJQANCHMSA-N 0 3 342.462 3.271 50 30 EGEAHN CC[C@@H]1CN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CCN1 ZINC000584885256 563596672 /nfs/dbraw/zinc/59/66/72/563596672.db2.gz XHERKTIYEFXYPQ-LJQANCHMSA-N 0 3 333.435 3.358 50 30 EGEAHN C=CCn1c2ccc(C)cc2cc(CNCCc2ccccn2)c1=O ZINC000012248109 258017134 /nfs/dbraw/zinc/01/71/34/258017134.db2.gz MIXNNHNGKKQRIZ-UHFFFAOYSA-N 0 3 333.435 3.223 50 30 EGEAHN N#Cc1c(Br)cccc1N1CCN(C2CCCC2)CC1 ZINC000095495735 274917691 /nfs/dbraw/zinc/91/76/91/274917691.db2.gz ZFJCWKIBCNUPKI-UHFFFAOYSA-N 0 3 334.261 3.385 50 30 EGEAHN COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c2ccccc12 ZINC000071752505 295045599 /nfs/dbraw/zinc/04/55/99/295045599.db2.gz KXEJYBUAOOXIGK-UHFFFAOYSA-N 0 3 344.418 3.352 50 30 EGEAHN Cc1cc(-c2c(C#N)c(N)nc3c2CN(C)CC3)ccc1N1CCCC1 ZINC000072134325 454272766 /nfs/dbraw/zinc/27/27/66/454272766.db2.gz YBLXOWXBADLOGL-UHFFFAOYSA-N 0 3 347.466 3.099 50 30 EGEAHN Cc1cc(C)n([C@@H]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)n1 ZINC000065533174 454586807 /nfs/dbraw/zinc/58/68/07/454586807.db2.gz HHUWHMSSPJZZTD-HXUWFJFHSA-N 0 3 337.467 3.069 50 30 EGEAHN [N-]=[N+]=Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1 ZINC000108512426 454801348 /nfs/dbraw/zinc/80/13/48/454801348.db2.gz OKPLIVRDLQXCIX-UHFFFAOYSA-N 0 3 336.399 3.418 50 30 EGEAHN Cn1cc(CC(C#N)C(=O)NCCc2ccccc2)c2ccccc21 ZINC000044918023 527229627 /nfs/dbraw/zinc/22/96/27/527229627.db2.gz WCVZZCOXAMUPTR-KRWDZBQOSA-N 0 3 331.419 3.219 50 30 EGEAHN OCCC#Cc1ccc(CN2CCC[C@H](Nc3ccccc3)C2)cc1 ZINC000012430104 527530347 /nfs/dbraw/zinc/53/03/47/527530347.db2.gz XICGIUUGZZBSOH-QFIPXVFZSA-N 0 3 334.463 3.497 50 30 EGEAHN C=C(C)COc1c(CNC[C@H](O)c2ccccc2)cccc1OC ZINC000055242698 214294062 /nfs/dbraw/zinc/29/40/62/214294062.db2.gz DSURMTJANOILBR-SFHVURJKSA-N 0 3 327.424 3.473 50 30 EGEAHN N#Cc1c(N)nc2c(c1-c1cccc(OC3CCCC3)c1)CNCC2 ZINC000072139030 216025825 /nfs/dbraw/zinc/02/58/25/216025825.db2.gz ZHNCDRHHQIIIIO-UHFFFAOYSA-N 0 3 334.423 3.170 50 30 EGEAHN COc1cccc2c(CC(C#N)C(=O)NCCc3ccccc3)c[nH]c21 ZINC000040288039 258059638 /nfs/dbraw/zinc/05/96/38/258059638.db2.gz RJNPKQSBAMPCHW-MRXNPFEDSA-N 0 3 347.418 3.218 50 30 EGEAHN COc1cccc(NC(=O)C(C#N)Cc2cc(OC)ccc2OC)c1 ZINC000057525142 454134848 /nfs/dbraw/zinc/13/48/48/454134848.db2.gz IRJOUSKROFWFSR-AWEZNQCLSA-N 0 3 340.379 3.033 50 30 EGEAHN N#Cc1cccc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)c1 ZINC000426412269 457824714 /nfs/dbraw/zinc/82/47/14/457824714.db2.gz KYNPLQYSMZFYFW-FQEVSTJZSA-N 0 3 331.419 3.145 50 30 EGEAHN COc1ccc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cc1CN(C)C ZINC000071708116 215797707 /nfs/dbraw/zinc/79/77/07/215797707.db2.gz NZPPFQUFXAMFSW-UHFFFAOYSA-N 0 3 347.422 3.268 50 30 EGEAHN Cc1c(CN2CCCN(Cc3ccccc3F)CC2)cc(C#N)n1C ZINC000072144797 216030211 /nfs/dbraw/zinc/03/02/11/216030211.db2.gz ISVJAVUJSLTQOJ-UHFFFAOYSA-N 0 3 340.446 3.052 50 30 EGEAHN C=C(C)[C@@H]1CC=C(CN2CCC(n3cc(C(C)(C)O)nn3)CC2)CC1 ZINC000023478320 212377865 /nfs/dbraw/zinc/37/78/65/212377865.db2.gz LFSZTQVAVBTABW-QGZVFWFLSA-N 0 3 344.503 3.445 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccncc4)[C@H]3C[C@@H]12 ZINC000012664260 453388918 /nfs/dbraw/zinc/38/89/18/453388918.db2.gz WOKZYNDYKZBGGS-WVXKDWSHSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN CC(C)c1nc(C#N)c(NC[C@H](c2ccc(N(C)C)cc2)N(C)C)o1 ZINC000027991045 453821696 /nfs/dbraw/zinc/82/16/96/453821696.db2.gz PGSVUYNLTFJKIO-QGZVFWFLSA-N 0 3 341.459 3.450 50 30 EGEAHN Cc1ccccc1NC(=O)C(C#N)Cc1c(C)[nH]c2ccccc2c1=O ZINC000065365646 454554117 /nfs/dbraw/zinc/55/41/17/454554117.db2.gz YJTIVGXHHAJKMM-OAHLLOKOSA-N 0 3 345.402 3.466 50 30 EGEAHN C=CCOc1c(Cl)cc(CN[C@H](C)Cn2cccn2)cc1OC ZINC000055225942 519006229 /nfs/dbraw/zinc/00/62/29/519006229.db2.gz ZTVQHLVKXVYXBQ-CYBMUJFWSA-N 0 3 335.835 3.288 50 30 EGEAHN CN(C)CCOC(=O)Nc1ccc(C(=O)C=Cc2ccccc2)nc1 ZINC000025667824 521792862 /nfs/dbraw/zinc/79/28/62/521792862.db2.gz HLQPYMZCWWVVNO-DHZHZOJOSA-N 0 3 339.395 3.088 50 30 EGEAHN C=CCOc1ccccc1CN1CC[C@@]2(C1)CCCN(C(C)=O)C2 ZINC000067605724 215167739 /nfs/dbraw/zinc/16/77/39/215167739.db2.gz UCJPKENNEUWHRJ-HXUWFJFHSA-N 0 3 328.456 3.086 50 30 EGEAHN Cc1ccc(-n2cc(O)c(-c3nc4ccccc4[nH]3)c2N)cc1Cl ZINC000005012162 452832606 /nfs/dbraw/zinc/83/26/06/452832606.db2.gz DTIRGBNVMPFCSH-UHFFFAOYSA-N 0 3 338.798 3.241 50 30 EGEAHN CCCCOc1ccc(C(=O)NCC#CCN2CCCCC2)cc1 ZINC000075164749 453868305 /nfs/dbraw/zinc/86/83/05/453868305.db2.gz BEDVGSUDNIBGLD-UHFFFAOYSA-N 0 3 328.456 3.085 50 30 EGEAHN CN1c2ccccc2[C@]2(CCCN(Cc3ccccc3C#N)C2)C1=O ZINC000072133163 216022230 /nfs/dbraw/zinc/02/22/30/216022230.db2.gz MOWMCFZHWOOTAK-OAQYLSRUSA-N 0 3 331.419 3.068 50 30 EGEAHN C=CC[C@]1(CO)CCCN(Cc2cnc(-c3cccs3)nc2)C1 ZINC000091486665 218013376 /nfs/dbraw/zinc/01/33/76/218013376.db2.gz HZPOBSGMCIWOGU-SFHVURJKSA-N 0 3 329.469 3.356 50 30 EGEAHN CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@@H]1Cc2ccccc2O1 ZINC000670445998 548216665 /nfs/dbraw/zinc/21/66/65/548216665.db2.gz NZJUMFUOZXKVND-INIZCTEOSA-N 0 3 341.476 3.306 50 30 EGEAHN N#Cc1cc(NC[C@H]2CCC[C@H]3CCCCN23)c([N+](=O)[O-])cc1C#N ZINC000004628958 210235315 /nfs/dbraw/zinc/23/53/15/210235315.db2.gz TWZKYQDKKNQNIW-HZPDHXFCSA-N 0 3 339.399 3.157 50 30 EGEAHN C=CCC1(OC)CCN(Cc2cc3ccc(F)cc3[nH]c2=O)CC1 ZINC000067771820 215208916 /nfs/dbraw/zinc/20/89/16/215208916.db2.gz DMNZZPNRROOXGU-UHFFFAOYSA-N 0 3 330.403 3.224 50 30 EGEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1cc(CC)ncn1 ZINC000067588993 258010998 /nfs/dbraw/zinc/01/09/98/258010998.db2.gz ZSJUEXBUYITKIG-SFHVURJKSA-N 0 3 326.444 3.280 50 30 EGEAHN CCCc1cc(N2CCN(CC)CC2)n2c3ccccc3nc2c1C#N ZINC000000352599 273623729 /nfs/dbraw/zinc/62/37/29/273623729.db2.gz YHEKVFCNWFOOEA-UHFFFAOYSA-N 0 3 347.466 3.454 50 30 EGEAHN CN(C)CCNc1c(C#N)c2nc3ccccc3n2c2ccccc21 ZINC000019926646 453660665 /nfs/dbraw/zinc/66/06/65/453660665.db2.gz VALSICLUIVUJRL-UHFFFAOYSA-N 0 3 329.407 3.486 50 30 EGEAHN C=CCn1cc(CN(CCN(C)C)Cc2ccc(C)s2)c(C)n1 ZINC000055414025 519278649 /nfs/dbraw/zinc/27/86/49/519278649.db2.gz JELAKALHLCBGHR-UHFFFAOYSA-N 0 3 332.517 3.311 50 30 EGEAHN C=CCOc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](O)C3)c(OCC=C)c1 ZINC000102813318 219232169 /nfs/dbraw/zinc/23/21/69/219232169.db2.gz DSJKIJLUWRTAIM-PIIMJCKOSA-N 0 3 329.440 3.304 50 30 EGEAHN N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2 ZINC000091364973 454430204 /nfs/dbraw/zinc/43/02/04/454430204.db2.gz DQUKDMFBQDKRDX-UYAOXDASSA-N 0 3 345.446 3.295 50 30 EGEAHN N#Cc1ccccc1CN1C[C@H]2CC[C@H](CN2Cc2ccccn2)C1 ZINC000091713623 218054039 /nfs/dbraw/zinc/05/40/39/218054039.db2.gz UTLPATIFHSMAQB-LAUBAEHRSA-N 0 3 332.451 3.050 50 30 EGEAHN Cc1ccc([C@H]2CN(c3cccc(C#N)n3)[C@H]3[C@@H]2N2CCC3CC2)cc1 ZINC000095385228 454200232 /nfs/dbraw/zinc/20/02/32/454200232.db2.gz GYVAXNFELCMOTN-CEMLEFRQSA-N 0 3 344.462 3.328 50 30 EGEAHN C=CCn1c2ccccc2nc1[C@H]1c2nc[nH]c2CCN1CC1CC1 ZINC000072433936 454295880 /nfs/dbraw/zinc/29/58/80/454295880.db2.gz PJRHXZJSOKBSPP-LJQANCHMSA-N 0 3 333.439 3.303 50 30 EGEAHN C=CCOc1ccccc1CN1CC[C@]2(C1)CCCN(C(C)=O)C2 ZINC000067605726 215168201 /nfs/dbraw/zinc/16/82/01/215168201.db2.gz UCJPKENNEUWHRJ-FQEVSTJZSA-N 0 3 328.456 3.086 50 30 EGEAHN CC(C)CCCCCOc1ccc(CC(=N)Nn2cnnc2)cc1 ZINC000005689911 452894983 /nfs/dbraw/zinc/89/49/83/452894983.db2.gz QUSNYRAKLJXCJY-UHFFFAOYSA-N 0 3 329.448 3.236 50 30 EGEAHN C=CC/N=C(/SCC(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1 ZINC000017089767 453628866 /nfs/dbraw/zinc/62/88/66/453628866.db2.gz YZWDWMVYLGYSMU-WUKNDPDISA-N 0 3 333.413 3.149 50 30 EGEAHN C=CCN(C)Cc1ccc(C(=O)Nc2nn(C)c3ccccc23)cc1 ZINC000065407327 454561513 /nfs/dbraw/zinc/56/15/13/454561513.db2.gz FHQQKJXFIKEDIY-UHFFFAOYSA-N 0 3 334.423 3.443 50 30 EGEAHN N#Cc1cccc(C(=O)NCC2CCN(Cc3ccsc3)CC2)c1 ZINC000043971567 454084747 /nfs/dbraw/zinc/08/47/47/454084747.db2.gz DQAFOUJHYLVIPL-UHFFFAOYSA-N 0 3 339.464 3.262 50 30 EGEAHN COc1cccc(NC(=O)C(C#N)Cc2cc(OC)ccc2OC)c1 ZINC000057525149 454134662 /nfs/dbraw/zinc/13/46/62/454134662.db2.gz IRJOUSKROFWFSR-CQSZACIVSA-N 0 3 340.379 3.033 50 30 EGEAHN N#Cc1cc(NC[C@H]2CCC[C@@H]3CCCCN23)c([N+](=O)[O-])cc1C#N ZINC000004628961 210235388 /nfs/dbraw/zinc/23/53/88/210235388.db2.gz TWZKYQDKKNQNIW-JKSUJKDBSA-N 0 3 339.399 3.157 50 30 EGEAHN COc1cccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)c1 ZINC000096346176 218745775 /nfs/dbraw/zinc/74/57/75/218745775.db2.gz XIAAXLSQNWGJPS-UHFFFAOYSA-N 0 3 326.400 3.120 50 30 EGEAHN CCCN1CCC(NC(=S)Nc2ccc(C(=O)OCC)cc2)CC1 ZINC000008682728 453221813 /nfs/dbraw/zinc/22/18/13/453221813.db2.gz VVEQNUNNUYVLKO-UHFFFAOYSA-N 0 3 349.500 3.435 50 30 EGEAHN N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2 ZINC000095378341 218310958 /nfs/dbraw/zinc/31/09/58/218310958.db2.gz FASXGFRHXZZVHM-LAUBAEHRSA-N 0 3 332.451 3.050 50 30 EGEAHN CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000002276045 258049447 /nfs/dbraw/zinc/04/94/47/258049447.db2.gz JIIOQUBMHDSXOQ-PXLXIMEGSA-N 0 3 339.439 3.214 50 30 EGEAHN COC(=O)c1scc(-c2ccc(OC)c(OC)c2)c1/N=C/N(C)C ZINC000100025596 219089133 /nfs/dbraw/zinc/08/91/33/219089133.db2.gz FLRVZRKVCUFCEQ-VCHYOVAHSA-N 0 3 348.424 3.440 50 30 EGEAHN Cc1ccccc1-c1ncc(-c2c(C#N)c(N)nc3c2CNCC3)s1 ZINC000072128172 216019367 /nfs/dbraw/zinc/01/93/67/216019367.db2.gz YZNWXRMOEDQKCP-UHFFFAOYSA-N 0 3 347.447 3.280 50 30 EGEAHN CCOC(=O)C(C#N)[C@@]1(c2ccccc2OC)CCOC(C)(C)C1 ZINC000000206897 209484360 /nfs/dbraw/zinc/48/43/60/209484360.db2.gz JKYAQPBLKAVSMJ-KXBFYZLASA-N 0 3 331.412 3.225 50 30 EGEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CNC2CC2)c1=O ZINC000012100286 211291235 /nfs/dbraw/zinc/29/12/35/211291235.db2.gz SDQVHKXTVDLOMH-UHFFFAOYSA-N 0 3 348.830 3.023 50 30 EGEAHN N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)cc1 ZINC000000380606 452576891 /nfs/dbraw/zinc/57/68/91/452576891.db2.gz NEIURDCIMIBDQF-FQEVSTJZSA-N 0 3 336.435 3.451 50 30 EGEAHN CC(C)c1nc(C#N)c(N=NCc2ccccc2OCCN(C)C)o1 ZINC000035671311 453924025 /nfs/dbraw/zinc/92/40/25/453924025.db2.gz LBSUIYKUNQLTAF-UDWIEESQSA-N 0 3 341.415 3.056 50 30 EGEAHN C[C@@H](NCc1ccc(C#CCO)s1)c1ccccc1-n1cccn1 ZINC000952976212 1334628640 /nfs/dbraw/zinc/62/86/40/1334628640.db2.gz UYJRURGLLBJWGD-OAHLLOKOSA-N 0 3 337.448 3.128 50 30 EGEAHN C=CC[C@]1(CO)CCCN(Cc2ccc(OC(C)C)c(CO)c2)C1 ZINC000091651139 218039828 /nfs/dbraw/zinc/03/98/28/218039828.db2.gz CCINYGOAIZRAGD-FQEVSTJZSA-N 0 3 333.472 3.117 50 30 EGEAHN CC(C)(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002288358 452692998 /nfs/dbraw/zinc/69/29/98/452692998.db2.gz FHUGZXQNMAIUBO-UHFFFAOYSA-N 0 3 337.463 3.019 50 30 EGEAHN Cc1ccc(-n2cc(O)c(-c3nc4ccccc4s3)c2N)cc1O ZINC000005182924 452842841 /nfs/dbraw/zinc/84/28/41/452842841.db2.gz OEKQQXQCRLBXEW-UHFFFAOYSA-N 0 3 337.404 3.027 50 30 EGEAHN C=CCn1c2ccccc2nc1[C@@H]1c2nc[nH]c2CCN1CC1CC1 ZINC000072433935 454295915 /nfs/dbraw/zinc/29/59/15/454295915.db2.gz PJRHXZJSOKBSPP-IBGZPJMESA-N 0 3 333.439 3.303 50 30 EGEAHN C=CCn1cc(CNC[C@@H](c2ccccc2Cl)N(C)C)c(C)n1 ZINC000055211326 519280825 /nfs/dbraw/zinc/28/08/25/519280825.db2.gz ADIQQBBKJMDMTH-SFHVURJKSA-N 0 3 332.879 3.423 50 30 EGEAHN O=C(/C=C/C(=O)c1ccccc1)OC[C@@H]1CCCN2CCCC[C@H]12 ZINC000004064030 527593297 /nfs/dbraw/zinc/59/32/97/527593297.db2.gz IIAHFBKBTSDKEN-AAIOHFERSA-N 0 3 327.424 3.233 50 30 biogenic EGEAHN C=CCc1cc(CN2CCC(NC(C)=O)CC2)ccc1OC(C)C ZINC000055413202 214321316 /nfs/dbraw/zinc/32/13/16/214321316.db2.gz NULVVDFDOZKNLQ-UHFFFAOYSA-N 0 3 330.472 3.303 50 30 EGEAHN CN1CCc2nc(N)c(C#N)c(-c3cccc(-c4ccccn4)c3)c2C1 ZINC000072172481 216063381 /nfs/dbraw/zinc/06/33/81/216063381.db2.gz GSEKBAMQKXZZCL-UHFFFAOYSA-N 0 3 341.418 3.252 50 30 EGEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1cccc(OC)n1 ZINC000067742380 258010786 /nfs/dbraw/zinc/01/07/86/258010786.db2.gz YLEILFJQYJXLKB-QGZVFWFLSA-N 0 3 327.428 3.331 50 30 EGEAHN CN(C)c1ccc(C(=N)NOC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000019909649 258057001 /nfs/dbraw/zinc/05/70/01/258057001.db2.gz VPXKEECWRNQFKF-UHFFFAOYSA-N 0 3 332.791 3.275 50 30 EGEAHN CN(C)CCSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 ZINC000006755515 452983920 /nfs/dbraw/zinc/98/39/20/452983920.db2.gz GAZINRNQIQQXTE-UHFFFAOYSA-N 0 3 330.501 3.086 50 30 EGEAHN CO[C@]12CCN(Cc3cccc(C#N)c3)[C@H]1C[C@H](OCC1CC1)CC2 ZINC000426641450 457868757 /nfs/dbraw/zinc/86/87/57/457868757.db2.gz UXPSKWSWNRQCCZ-QHAWAJNXSA-N 0 3 340.467 3.497 50 30 EGEAHN Cc1ccc(CN(CCN(C)C)Cc2cc(C#CCO)cs2)s1 ZINC000055568718 524407437 /nfs/dbraw/zinc/40/74/37/524407437.db2.gz MZKRHNAHHRZQPT-UHFFFAOYSA-N 0 3 348.537 3.026 50 30 EGEAHN COc1ccc2[nH]cc(CC(C#N)C(=O)NCCc3ccccc3)c2c1 ZINC000049547453 525494181 /nfs/dbraw/zinc/49/41/81/525494181.db2.gz ISDZXIHXINBWTH-INIZCTEOSA-N 0 3 347.418 3.218 50 30 biogenic EGEAHN C=CCSc1nnc([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)n1C ZINC000020820241 212173623 /nfs/dbraw/zinc/17/36/23/212173623.db2.gz QALIMDNNYMVREN-HNNXBMFYSA-N 0 3 344.484 3.178 50 30 EGEAHN C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)n1C ZINC000020820241 212173629 /nfs/dbraw/zinc/17/36/29/212173629.db2.gz QALIMDNNYMVREN-HNNXBMFYSA-N 0 3 344.484 3.178 50 30 EGEAHN CC(C)CN1CC2(CC1=O)CCN(Cc1cccc(C#N)c1)CC2 ZINC000091643389 218036486 /nfs/dbraw/zinc/03/64/86/218036486.db2.gz SCFRRNCXLZXJFM-UHFFFAOYSA-N 0 3 325.456 3.029 50 30 EGEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1cccc(OC)n1 ZINC000067742381 258011058 /nfs/dbraw/zinc/01/10/58/258011058.db2.gz YLEILFJQYJXLKB-KRWDZBQOSA-N 0 3 327.428 3.331 50 30 EGEAHN COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c(C)c1 ZINC000067446878 286263055 /nfs/dbraw/zinc/26/30/55/286263055.db2.gz HTPUVHFWPQNAKD-YVEFUNNKSA-N 0 3 334.423 3.211 50 30 EGEAHN C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H]2CN3CCC2CC3)c1 ZINC000000094195 452506812 /nfs/dbraw/zinc/50/68/12/452506812.db2.gz ONZMAEXKDOLEOZ-GOSISDBHSA-N 0 3 327.472 3.348 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCSCC4)[C@H]3C[C@@H]12 ZINC000061992882 454363789 /nfs/dbraw/zinc/36/37/89/454363789.db2.gz ZCCNWNMIFSQHGL-OGJJZOIMSA-N 0 3 335.513 3.349 50 30 biogenic EGEAHN O=C([C@H](c1ccccc1F)N1CCC2SC(=O)C=C2C1)C1CC1 ZINC000040442722 296090946 /nfs/dbraw/zinc/09/09/46/296090946.db2.gz MJAMUSZUMAHFLH-WBVHZDCISA-N 0 3 331.412 3.120 50 30 EGEAHN C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)n1C ZINC000020820237 212174294 /nfs/dbraw/zinc/17/42/94/212174294.db2.gz QALIMDNNYMVREN-OAHLLOKOSA-N 0 3 344.484 3.178 50 30 EGEAHN C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)n1C ZINC000020820237 212174298 /nfs/dbraw/zinc/17/42/98/212174298.db2.gz QALIMDNNYMVREN-OAHLLOKOSA-N 0 3 344.484 3.178 50 30 EGEAHN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CC)CC1 ZINC000000521153 273766484 /nfs/dbraw/zinc/76/64/84/273766484.db2.gz LVNIRRLSRMHXSP-UHFFFAOYSA-N 0 3 347.466 3.372 50 30 EGEAHN CN1CCC(N(CCc2ccccc2)C(=O)c2ccc(C#N)cc2)CC1 ZINC000072439491 277026933 /nfs/dbraw/zinc/02/69/33/277026933.db2.gz ZNTQFAFXDGHICW-UHFFFAOYSA-N 0 3 347.462 3.337 50 30 EGEAHN O=C([C@H](c1ccccc1F)N1CCC2SC(=O)C=C2C1)C1CC1 ZINC000013901976 453492041 /nfs/dbraw/zinc/49/20/41/453492041.db2.gz MJAMUSZUMAHFLH-RDJZCZTQSA-N 0 3 331.412 3.120 50 30 EGEAHN Cc1[nH]c2ccccc2c(=O)c1CC(C#N)C(=O)Nc1ccccc1 ZINC000065365735 454554341 /nfs/dbraw/zinc/55/43/41/454554341.db2.gz PMQOMUSKYGDVKM-AWEZNQCLSA-N 0 3 331.375 3.158 50 30 EGEAHN Cc1cc(C)n([C@H]2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)n1 ZINC000065533178 454586043 /nfs/dbraw/zinc/58/60/43/454586043.db2.gz HHUWHMSSPJZZTD-FQEVSTJZSA-N 0 3 337.467 3.069 50 30 EGEAHN N#C[C@@H]1CCCN(C(=O)c2cccc(CN3CCCCCC3)c2)C1 ZINC000426494712 457842676 /nfs/dbraw/zinc/84/26/76/457842676.db2.gz XZRIUORAEIFFRC-SFHVURJKSA-N 0 3 325.456 3.438 50 30 EGEAHN C=CCNCc1cc2cc(OC)c(OC)cc2n(CC(=C)Cl)c1=O ZINC000012331518 211348784 /nfs/dbraw/zinc/34/87/84/211348784.db2.gz FQCSOZLLFVLYMK-UHFFFAOYSA-N 0 3 348.830 3.047 50 30 EGEAHN C=CC[C@@]1(CO)CCCN(Cc2cnc(-c3cccs3)nc2)C1 ZINC000091486666 218013180 /nfs/dbraw/zinc/01/31/80/218013180.db2.gz HZPOBSGMCIWOGU-GOSISDBHSA-N 0 3 329.469 3.356 50 30 EGEAHN CO[C@]12CCN(Cc3cc(C#N)c(C)[nH]3)[C@H]1C[C@H](OCC1CC1)CC2 ZINC000299785742 258093144 /nfs/dbraw/zinc/09/31/44/258093144.db2.gz LLTIFDKEJWOKSP-HSALFYBXSA-N 0 3 343.471 3.133 50 30 EGEAHN CCOC(=O)C(C#N)[C@]1(c2ccccc2OC)CCOC(C)(C)C1 ZINC000000206903 452535177 /nfs/dbraw/zinc/53/51/77/452535177.db2.gz JKYAQPBLKAVSMJ-HNAYVOBHSA-N 0 3 331.412 3.225 50 30 EGEAHN CC(C)N(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCO ZINC000001813254 452679515 /nfs/dbraw/zinc/67/95/15/452679515.db2.gz XUPWMFVPLKVQOJ-OAQYLSRUSA-N 0 3 329.484 3.161 50 30 EGEAHN CN(C)CCOC(=O)Nc1ccc(C(=O)C=Cc2ccccc2)nc1 ZINC000004566926 452808689 /nfs/dbraw/zinc/80/86/89/452808689.db2.gz HLQPYMZCWWVVNO-FLIBITNWSA-N 0 3 339.395 3.088 50 30 EGEAHN CN(Cc1ccccc1)[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012707404 453391982 /nfs/dbraw/zinc/39/19/82/453391982.db2.gz UNSCKPLMKVOQES-NRFANRHFSA-N 0 3 332.447 3.161 50 30 EGEAHN CC(C)c1nc(C#N)c(NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)o1 ZINC000027991049 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CC[C@@H](CO)N(Cc1cc(C#CCO)cs1)Cc1ccc(F)cc1 ZINC000055166106 522553585 /nfs/dbraw/zinc/55/35/85/522553585.db2.gz CXAIGJBCWBZCGQ-SFHVURJKSA-N 0 3 347.455 3.004 50 30 EGEAHN C=CCOc1ccc(C(=O)N(CC)C[C@H]2CCN(C)C2)cc1OCC ZINC000055100505 214273511 /nfs/dbraw/zinc/27/35/11/214273511.db2.gz QIULLFZPFBXHDG-INIZCTEOSA-N 0 3 346.471 3.064 50 30 EGEAHN CCCOC(=O)N1CCC[C@]2(CCN(Cc3cccc(C#N)c3)C2)C1 ZINC000067714350 215192917 /nfs/dbraw/zinc/19/29/17/215192917.db2.gz IKMCSNVJJHHAQV-HXUWFJFHSA-N 0 3 341.455 3.393 50 30 EGEAHN N#Cc1cccc(CN2CCC[C@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067975542 215264803 /nfs/dbraw/zinc/26/48/03/215264803.db2.gz CIFDVWJLJHVNKD-LJQANCHMSA-N 0 3 339.483 3.467 50 30 EGEAHN C=CCOc1ccc2ccccc2c1CNCCCN1CCOCC1 ZINC000019922640 258016586 /nfs/dbraw/zinc/01/65/86/258016586.db2.gz PFYNDXDDRGSFNJ-UHFFFAOYSA-N 0 3 340.467 3.217 50 30 EGEAHN N#Cc1cccc(-c2ccc(C(=O)N3CCN4CCC[C@@H]4C3)cc2)c1 ZINC000426412270 457824231 /nfs/dbraw/zinc/82/42/31/457824231.db2.gz KYNPLQYSMZFYFW-HXUWFJFHSA-N 0 3 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258017689 /nfs/dbraw/zinc/01/76/89/258017689.db2.gz XISADABTDPVIJY-UHFFFAOYSA-N 0 3 344.499 3.374 50 30 EGEAHN Cc1cc(Cl)ccc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N ZINC000005009258 452831641 /nfs/dbraw/zinc/83/16/41/452831641.db2.gz PPRGIIIYRMLODQ-UHFFFAOYSA-N 0 3 338.798 3.241 50 30 EGEAHN N#Cc1cccc(CN2CC[C@H](CNC(=O)C3CCCCC3)C2)c1 ZINC000067787248 453966227 /nfs/dbraw/zinc/96/62/27/453966227.db2.gz QUWDBHLAGIJMTP-GOSISDBHSA-N 0 3 325.456 3.077 50 30 EGEAHN COc1ccc(NC(=O)C(C#N)Cc2cc(OC)ccc2OC)cc1 ZINC000057525128 454134648 /nfs/dbraw/zinc/13/46/48/454134648.db2.gz OWGDKRQHANDTQW-CQSZACIVSA-N 0 3 340.379 3.033 50 30 EGEAHN N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 ZINC000095391984 454201978 /nfs/dbraw/zinc/20/19/78/454201978.db2.gz RXXVUXULGCZKNE-AZUAARDMSA-N 0 3 345.446 3.295 50 30 EGEAHN C=CCn1cc(CNCCc2nccc(-c3ccccc3)n2)c(C)n1 ZINC000063844550 454454159 /nfs/dbraw/zinc/45/41/59/454454159.db2.gz KXIVNYOULKVYRH-UHFFFAOYSA-N 0 3 333.439 3.167 50 30 EGEAHN CC(C)=CCN1CC2(CC1=O)CCN(Cc1cccc(C#N)c1)CC2 ZINC000091781233 203652171 /nfs/dbraw/zinc/65/21/71/203652171.db2.gz MAZXVCZHOHAUCE-UHFFFAOYSA-N 0 3 337.467 3.339 50 30 EGEAHN CCOc1ccc(NC(=O)N2CC(N3CCCC[C@@H]3C)C2)cc1C#N ZINC000299758542 258075818 /nfs/dbraw/zinc/07/58/18/258075818.db2.gz KBYUBIIZXJKFLZ-AWEZNQCLSA-N 0 3 342.443 3.047 50 30 EGEAHN CC(C)c1ccc(-n2cc(O)c(-c3nc4ccccc4[nH]3)c2N)cc1 ZINC000005009263 452831603 /nfs/dbraw/zinc/83/16/03/452831603.db2.gz KELULDWWUVHRQL-UHFFFAOYSA-N 0 3 332.407 3.403 50 30 EGEAHN CCOc1ccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)cc1 ZINC000008323887 453191507 /nfs/dbraw/zinc/19/15/07/453191507.db2.gz INMBTCQOQSZKET-JXMROGBWSA-N 0 3 326.400 3.089 50 30 EGEAHN OCCC#Cc1ccc(CN2CCC[C@@H](Nc3ccccc3)C2)cc1 ZINC000012430103 527529892 /nfs/dbraw/zinc/52/98/92/527529892.db2.gz XICGIUUGZZBSOH-JOCHJYFZSA-N 0 3 334.463 3.497 50 30 EGEAHN Cc1nc(NC(=O)c2ccc(CN(C)C)cc2)sc1SCC#N ZINC000069444174 203001981 /nfs/dbraw/zinc/00/19/81/203001981.db2.gz KLBIKCBGAIXMDL-UHFFFAOYSA-N 0 3 346.481 3.381 50 30 EGEAHN C=CCOc1ccccc1CN1CCN(C2CCCC2)[C@H](CCO)C1 ZINC000019300519 212013900 /nfs/dbraw/zinc/01/39/00/212013900.db2.gz IZPCHOJBEQYCOI-HXUWFJFHSA-N 0 3 344.499 3.063 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCSCC4)[C@H]3C[C@H]12 ZINC000061992883 277812505 /nfs/dbraw/zinc/81/25/05/277812505.db2.gz ZCCNWNMIFSQHGL-VYIWNADRSA-N 0 3 335.513 3.349 50 30 biogenic EGEAHN CCCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002285519 452692283 /nfs/dbraw/zinc/69/22/83/452692283.db2.gz BVVLMJNULJYIDK-UHFFFAOYSA-N 0 3 337.463 3.020 50 30 EGEAHN C=CC[N-]C(=S)C(C(=O)c1ccc(Cl)cc1)[n+]1ccccc1 ZINC000004390993 452802757 /nfs/dbraw/zinc/80/27/57/452802757.db2.gz OXFDAZDBXAHWBY-UHFFFAOYSA-O 0 3 331.848 3.342 50 30 EGEAHN C=C(C)COc1c(CNC[C@@H](O)c2ccccc2)cccc1OC ZINC000055242700 518608695 /nfs/dbraw/zinc/60/86/95/518608695.db2.gz DSURMTJANOILBR-GOSISDBHSA-N 0 3 327.424 3.473 50 30 EGEAHN C=CCOc1ccc(C(=O)N(CC)C[C@@H]2CCN(C)C2)cc1OCC ZINC000055100503 214273255 /nfs/dbraw/zinc/27/32/55/214273255.db2.gz QIULLFZPFBXHDG-MRXNPFEDSA-N 0 3 346.471 3.064 50 30 EGEAHN N#Cc1cccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)n1 ZINC000072126450 203165047 /nfs/dbraw/zinc/16/50/47/203165047.db2.gz YUUKYFOIWNQXIT-HMXCVIKNSA-N 0 3 330.435 3.020 50 30 EGEAHN Cc1c(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc(C#N)n1C ZINC000072438509 203225064 /nfs/dbraw/zinc/22/50/64/203225064.db2.gz PTQGTASBKDMILN-NRFANRHFSA-N 0 3 337.467 3.021 50 30 EGEAHN CCn1cc(CN2CCN([C@H]3CCc4ccccc4C3)CC2)cc1C#N ZINC000072480927 203233375 /nfs/dbraw/zinc/23/33/75/203233375.db2.gz STNOEUVKNLHHKH-NRFANRHFSA-N 0 3 348.494 3.055 50 30 EGEAHN CCn1cc(CN2CCCC[C@H]2CCn2ccnc2C)cc1C#N ZINC000077436441 203388756 /nfs/dbraw/zinc/38/87/56/203388756.db2.gz FUCDKQAOZHFYLK-SFHVURJKSA-N 0 3 325.460 3.329 50 30 EGEAHN C=CCCC(=O)N(C)C[C@H]1CCCN(CCc2ccccc2OC)C1 ZINC000012373700 258017436 /nfs/dbraw/zinc/01/74/36/258017436.db2.gz VJXCROOMBCHNER-GOSISDBHSA-N 0 3 344.499 3.374 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4cccnc4)[C@H]3C[C@H]12 ZINC000003999500 452789726 /nfs/dbraw/zinc/78/97/26/452789726.db2.gz POMCUIZHMHCWOJ-DRJBRKBZSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)c1 ZINC000018115383 453644448 /nfs/dbraw/zinc/64/44/48/453644448.db2.gz ZNEPDDZHZRTQDE-UHFFFAOYSA-O 0 3 329.464 3.496 50 30 EGEAHN CN(C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)[C@@H]1CCN(C)C1 ZINC000426612678 457861867 /nfs/dbraw/zinc/86/18/67/457861867.db2.gz KWOCRKTWKLPBHF-GOSISDBHSA-N 0 3 337.398 3.140 50 30 EGEAHN C=CCN1C[C@@H](C)N(C(=O)c2cc(-c3ccc(C)cc3)[nH]n2)C[C@H]1C ZINC000952961024 1334625680 /nfs/dbraw/zinc/62/56/80/1334625680.db2.gz ADPHHBWFTRUWAX-HZPDHXFCSA-N 0 3 338.455 3.106 50 30 EGEAHN N#Cc1ccccc1-c1ccc(CN2CCC[C@@H](c3nnc[nH]3)C2)o1 ZINC000215371848 241122295 /nfs/dbraw/zinc/12/22/95/241122295.db2.gz VWNLRVYZTGFNNP-OAHLLOKOSA-N 0 3 333.395 3.316 50 30 EGEAHN N#Cc1ccc(N2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)nc1 ZINC000072157865 203176528 /nfs/dbraw/zinc/17/65/28/203176528.db2.gz JDSRQLWGXFJBQA-CEWLAPEOSA-N 0 3 330.435 3.020 50 30 EGEAHN CCn1cc(CN2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1C#N ZINC000072480926 203233049 /nfs/dbraw/zinc/23/30/49/203233049.db2.gz STNOEUVKNLHHKH-OAQYLSRUSA-N 0 3 348.494 3.055 50 30 EGEAHN C=CCCC(=O)N1C[C@H](c2cccc(OC)c2)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095387600 218319774 /nfs/dbraw/zinc/31/97/74/218319774.db2.gz FFTJTWAFOHFKAD-HMXCVIKNSA-N 0 3 340.467 3.050 50 30 EGEAHN Cc1cccc2[nH]c([C@@H]3CCCN(Cc4cc(C#N)n(C)c4)C3)nc21 ZINC000072158772 203176399 /nfs/dbraw/zinc/17/63/99/203176399.db2.gz VQTITWYIVKCHMD-MRXNPFEDSA-N 0 3 333.439 3.461 50 30 EGEAHN Cc1cccc2nc([C@@H]3CCCN(Cc4cc(C#N)n(C)c4)C3)[nH]c21 ZINC000072158772 203176402 /nfs/dbraw/zinc/17/64/02/203176402.db2.gz VQTITWYIVKCHMD-MRXNPFEDSA-N 0 3 333.439 3.461 50 30 EGEAHN C=CCOc1ccccc1CN1CCN(C2CCCC2)[C@@H](CCO)C1 ZINC000019300521 212014023 /nfs/dbraw/zinc/01/40/23/212014023.db2.gz IZPCHOJBEQYCOI-FQEVSTJZSA-N 0 3 344.499 3.063 50 30 EGEAHN COc1cccc2c(CC(C#N)C(=O)NCCc3ccccc3)c[nH]c21 ZINC000040288038 258059809 /nfs/dbraw/zinc/05/98/09/258059809.db2.gz RJNPKQSBAMPCHW-INIZCTEOSA-N 0 3 347.418 3.218 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccn4)[C@H]3C[C@@H]12 ZINC000003999473 452791184 /nfs/dbraw/zinc/79/11/84/452791184.db2.gz BFJNQCPSOZSEFY-GQUPQBGVSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN N=C(N)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000004616872 452810202 /nfs/dbraw/zinc/81/02/02/452810202.db2.gz RFUDSPIIZKGMIK-DNTJNYDQSA-N 0 3 337.210 3.180 50 30 EGEAHN CC#CC(=O)N(C)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 ZINC000012713863 453392933 /nfs/dbraw/zinc/39/29/33/453392933.db2.gz ZVEQFPKFVNDGHQ-KRWDZBQOSA-N 0 3 332.875 3.076 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2F)c1 ZINC000057523329 454134786 /nfs/dbraw/zinc/13/47/86/454134786.db2.gz IROQWLYXUSZXII-CYBMUJFWSA-N 0 3 328.343 3.164 50 30 EGEAHN C=CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1OC ZINC000004488520 519034407 /nfs/dbraw/zinc/03/44/07/519034407.db2.gz IBZQSJVFNULKEF-UHFFFAOYSA-N 0 3 327.380 3.279 50 30 EGEAHN Cc1cccc2[nH]c(C3CCN(Cc4cc(C#N)n(C)c4)CC3)nc21 ZINC000072154984 203174274 /nfs/dbraw/zinc/17/42/74/203174274.db2.gz ZKUDWLBQVHEAFS-UHFFFAOYSA-N 0 3 333.439 3.461 50 30 EGEAHN Cc1cccc2nc(C3CCN(Cc4cc(C#N)n(C)c4)CC3)[nH]c21 ZINC000072154984 203174277 /nfs/dbraw/zinc/17/42/77/203174277.db2.gz ZKUDWLBQVHEAFS-UHFFFAOYSA-N 0 3 333.439 3.461 50 30 EGEAHN CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)cc1 ZINC000299756431 258074787 /nfs/dbraw/zinc/07/47/87/258074787.db2.gz DZYKRKAMTLFPKF-IBGZPJMESA-N 0 3 336.439 3.315 50 30 EGEAHN CCn1cc(CN2C[C@H]3CC[C@H](CN3Cc3ccccc3)C2)cc1C#N ZINC000091755712 454466476 /nfs/dbraw/zinc/46/64/76/454466476.db2.gz FESZIZOMCCFVBU-PZJWPPBQSA-N 0 3 348.494 3.476 50 30 EGEAHN N#Cc1c(N)nc2c(c1-c1cccn1-c1ccncc1)N1CCC2CC1 ZINC000102079787 454493753 /nfs/dbraw/zinc/49/37/53/454493753.db2.gz JLAVSCUMHFJNBU-UHFFFAOYSA-N 0 3 342.406 3.086 50 30 EGEAHN N#CC(Cc1c[nH]c2cc(F)ccc12)C(=O)NCCc1ccccc1 ZINC000049545801 526495317 /nfs/dbraw/zinc/49/53/17/526495317.db2.gz OCUUXGPLGNPTPN-OAHLLOKOSA-N 0 3 335.382 3.348 50 30 EGEAHN CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 ZINC000020000410 202029485 /nfs/dbraw/zinc/02/94/85/202029485.db2.gz PVINTFPXPQAQMT-UHFFFAOYSA-N 0 3 325.437 3.112 50 30 EGEAHN COc1ccc(CN2CCC(C)(C#N)CC2)cc1CN1CCCC1 ZINC000215166359 241111071 /nfs/dbraw/zinc/11/10/71/241111071.db2.gz BLRKLLPVSRBFMP-UHFFFAOYSA-N 0 3 327.472 3.417 50 30 EGEAHN C=CCN1CC2(CCC1=O)CCN(Cc1ccccc1OCC)CC2 ZINC000091807747 218068678 /nfs/dbraw/zinc/06/86/78/218068678.db2.gz BBNBFUIGCGXVIE-UHFFFAOYSA-N 0 3 342.483 3.476 50 30 EGEAHN CCN1CCN(c2ccc(/N=C/c3cc(OC)ccc3O)cc2)CC1 ZINC000000345342 452568843 /nfs/dbraw/zinc/56/88/43/452568843.db2.gz QHFKXWNKNDRGSC-RCCKNPSSSA-N 0 3 339.439 3.293 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccn4)[C@H]3C[C@H]12 ZINC000003999474 210097338 /nfs/dbraw/zinc/09/73/38/210097338.db2.gz BFJNQCPSOZSEFY-DRJBRKBZSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN COc1ccc(Oc2ccnc(OC)c2C#N)cc1CN1CCCC1 ZINC000067804874 215216065 /nfs/dbraw/zinc/21/60/65/215216065.db2.gz HTSQXZSYSBAVDE-UHFFFAOYSA-N 0 3 339.395 3.359 50 30 EGEAHN CN1CCc2nc(SCC#N)c(C#N)c(-c3cccs3)c2C1 ZINC000019889406 212079346 /nfs/dbraw/zinc/07/93/46/212079346.db2.gz IWAXEOWTGUUAQT-UHFFFAOYSA-N 0 3 326.450 3.285 50 30 EGEAHN CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC ZINC000004901675 210317527 /nfs/dbraw/zinc/31/75/27/210317527.db2.gz CGHAQWBHLAFCHN-CYBMUJFWSA-N 0 3 326.400 3.036 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccc(F)cc2)c1 ZINC000057524971 454134302 /nfs/dbraw/zinc/13/43/02/454134302.db2.gz FQICCKVARLTAJT-CYBMUJFWSA-N 0 3 328.343 3.164 50 30 EGEAHN N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1cccn1-c1ccncc1 ZINC000071712137 454210136 /nfs/dbraw/zinc/21/01/36/454210136.db2.gz HVLWSDMWPNGMTR-UHFFFAOYSA-N 0 3 326.363 3.383 50 30 EGEAHN Cc1nc(-c2cccc(C#CC(C)(C)O)c2)n(-c2ccnc(C)c2)n1 ZINC000065436015 454567088 /nfs/dbraw/zinc/56/70/88/454567088.db2.gz DHKJBDWCVZMAQX-UHFFFAOYSA-N 0 3 332.407 3.069 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4cccnc4)[C@H]3C[C@@H]12 ZINC000003999499 210096929 /nfs/dbraw/zinc/09/69/29/210096929.db2.gz POMCUIZHMHCWOJ-GQUPQBGVSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN N#Cc1ccc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)nc1 ZINC000072137211 216025218 /nfs/dbraw/zinc/02/52/18/216025218.db2.gz JDSRQLWGXFJBQA-HMXCVIKNSA-N 0 3 330.435 3.020 50 30 EGEAHN C=CCNCc1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000013731411 258017560 /nfs/dbraw/zinc/01/75/60/258017560.db2.gz IWGDMTILSGZHRV-UHFFFAOYSA-N 0 3 340.423 3.297 50 30 EGEAHN N=C(N)NN=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000006863673 453000663 /nfs/dbraw/zinc/00/06/63/453000663.db2.gz MOQAUVVDCLUWER-DNTJNYDQSA-N 0 3 337.210 3.180 50 30 EGEAHN Cc1cc(-c2ccc(C(=O)NCCN3CCCC3)cc2)nc(C)c1C#N ZINC000534656027 459343126 /nfs/dbraw/zinc/34/31/26/459343126.db2.gz VKVMQHKEYAUDDV-UHFFFAOYSA-N 0 3 348.450 3.063 50 30 EGEAHN C=CCOc1ccccc1CN1CCN(CCC(C)C)[C@H](CCO)C1 ZINC000104554022 219394960 /nfs/dbraw/zinc/39/49/60/219394960.db2.gz PFWNJULCQSMFFU-HXUWFJFHSA-N 0 3 346.515 3.166 50 30 EGEAHN O=C([C@@H](c1ccccc1F)N1CCC2SC(=O)C=C2C1)C1CC1 ZINC000040442723 213303651 /nfs/dbraw/zinc/30/36/51/213303651.db2.gz MJAMUSZUMAHFLH-NVXWUHKLSA-N 0 3 331.412 3.120 50 30 EGEAHN N#Cc1ccccc1C(=O)N1CCC(N2CCc3ccccc3C2)CC1 ZINC000072418619 216206430 /nfs/dbraw/zinc/20/64/30/216206430.db2.gz CIDCBYFHJYPMHE-UHFFFAOYSA-N 0 3 345.446 3.221 50 30 EGEAHN C=CCn1cc(CNC[C@H](c2ccccc2Cl)N(C)C)c(C)n1 ZINC000055211327 519281525 /nfs/dbraw/zinc/28/15/25/519281525.db2.gz ADIQQBBKJMDMTH-GOSISDBHSA-N 0 3 332.879 3.423 50 30 EGEAHN COc1cccc(CN2C[C@@H]3CN(Cc4ccccc4C#N)CC[C@@H]32)c1 ZINC001772805165 1441417344 /nfs/dbraw/zinc/41/73/44/1441417344.db2.gz IXEKJQAJCLWEBF-UNMCSNQZSA-N 0 3 347.462 3.273 50 30 EGEAHN C=CCOc1ccccc1CN1CCN(CCC(C)C)[C@@H](CCO)C1 ZINC000023375330 212371714 /nfs/dbraw/zinc/37/17/14/212371714.db2.gz PFWNJULCQSMFFU-FQEVSTJZSA-N 0 3 346.515 3.166 50 30 EGEAHN S[C@@H](COCc1ccccc1)CN1CCN(c2ccccc2)CC1 ZINC000055464353 258061375 /nfs/dbraw/zinc/06/13/75/258061375.db2.gz QJXSVJCMRJTVAZ-HXUWFJFHSA-N 0 3 342.508 3.324 50 30 EGEAHN CN1CCC(NC(=O)c2cccc(-c3ccc(F)c(C#N)c3)c2)CC1 ZINC000426683953 457877018 /nfs/dbraw/zinc/87/70/18/457877018.db2.gz RRPCHWOBGLMBKW-UHFFFAOYSA-N 0 3 337.398 3.188 50 30 EGEAHN COc1cccc(OC[C@H]2CCCN(Cc3cc(C#N)n(C)c3)C2)c1 ZINC000072156623 216045336 /nfs/dbraw/zinc/04/53/36/216045336.db2.gz MEAONWURPHVNGP-INIZCTEOSA-N 0 3 339.439 3.196 50 30 EGEAHN CCn1cc(CN2CCCN(Cc3cccs3)CC2)cc1C#N ZINC000072425169 216215098 /nfs/dbraw/zinc/21/50/98/216215098.db2.gz AHPMLVHGRIWBEB-UHFFFAOYSA-N 0 3 328.485 3.149 50 30 EGEAHN Cc1cc([C@H]2CCCN2CCCC(=O)Nc2ccc(C#N)cc2)on1 ZINC000244874843 243094670 /nfs/dbraw/zinc/09/46/70/243094670.db2.gz XIDPPGSROKMZAH-QGZVFWFLSA-N 0 3 338.411 3.411 50 30 EGEAHN CN(CCc1ccccc1)[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012431697 211378576 /nfs/dbraw/zinc/37/85/76/211378576.db2.gz NLIVDXPYBQRZTN-QFIPXVFZSA-N 0 3 346.474 3.204 50 30 EGEAHN Cc1cc(C(C#N)C(=O)OCc2ccccc2)c([N+](=O)[O-])cc1F ZINC000113276560 454921196 /nfs/dbraw/zinc/92/11/96/454921196.db2.gz IYULZAQZZQQAFH-CQSZACIVSA-N 0 3 328.299 3.393 50 30 EGEAHN Cc1ncsc1CCN(C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000952986802 1334631211 /nfs/dbraw/zinc/63/12/11/1334631211.db2.gz ILCLELHQWRAIMS-UHFFFAOYSA-N 0 3 334.510 3.310 50 30 EGEAHN COc1nccc(Oc2ccc(CN3CCCC3)cc2F)c1C#N ZINC000067856602 215233668 /nfs/dbraw/zinc/23/36/68/215233668.db2.gz CAUFSBSDDHCZCZ-UHFFFAOYSA-N 0 3 327.359 3.489 50 30 EGEAHN Cn1cc(CN2CCC[C@@H](COc3ccc(F)cc3)C2)cc1C#N ZINC000072143035 216029396 /nfs/dbraw/zinc/02/93/96/216029396.db2.gz HDJGJBZNTJOAHQ-OAHLLOKOSA-N 0 3 327.403 3.327 50 30 EGEAHN CC1=C2[C@H]3OC(=O)[C@H](CN4CCC(C)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658249 278493322 /nfs/dbraw/zinc/49/33/22/278493322.db2.gz ZJROUBPRRNRLJU-MNDZRTMASA-N 0 3 343.467 3.132 50 30 biogenic EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4cccnc4)[C@H]3C[C@H]12 ZINC000012660197 453389020 /nfs/dbraw/zinc/38/90/20/453389020.db2.gz POMCUIZHMHCWOJ-TWHPPBISSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)cc3Cl)c2C1 ZINC000018222907 453648796 /nfs/dbraw/zinc/64/87/96/453648796.db2.gz QPZLCHJCJNSNEM-UHFFFAOYSA-N 0 3 333.222 3.497 50 30 EGEAHN COc1cccc([C@H]2CCCN2Cc2cc(C#CCO)cs2)c1 ZINC000828644672 1292486999 /nfs/dbraw/zinc/48/69/99/1292486999.db2.gz WWSUBXMXBOMCEP-LJQANCHMSA-N 0 3 327.449 3.438 50 30 EGEAHN CCOC(=O)C(C#N)[C@]1(c2ccccc2OC)CCOC(C)(C)C1 ZINC000000206899 452535432 /nfs/dbraw/zinc/53/54/32/452535432.db2.gz JKYAQPBLKAVSMJ-DNVCBOLYSA-N 0 3 331.412 3.225 50 30 EGEAHN Cc1ccc(CN2CCN(/N=C\c3ccc(N(C)C)cc3)CC2)cc1 ZINC000013113676 453444647 /nfs/dbraw/zinc/44/46/47/453444647.db2.gz YXAMMGSXGMHYQR-JWGURIENSA-N 0 3 336.483 3.213 50 30 EGEAHN C=C(C)CN(CC)C(=O)C1CCN(Cc2ccc(OC)cc2)CC1 ZINC000000236150 518590839 /nfs/dbraw/zinc/59/08/39/518590839.db2.gz BVBHSNLFFYWCFM-UHFFFAOYSA-N 0 3 330.472 3.332 50 30 EGEAHN C=CCOc1nc2ccc(C)cc2cc1CNCCCn1ccnc1 ZINC000011789451 519074495 /nfs/dbraw/zinc/07/44/95/519074495.db2.gz SFONVOOJUPLJMV-UHFFFAOYSA-N 0 3 336.439 3.484 50 30 EGEAHN CC#CC(=O)N(C)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 ZINC000012713869 519330118 /nfs/dbraw/zinc/33/01/18/519330118.db2.gz ZVEQFPKFVNDGHQ-QGZVFWFLSA-N 0 3 332.875 3.076 50 30 EGEAHN N#Cc1cc(NC[C@@H]2CCC[C@H]3CCCCN32)c([N+](=O)[O-])cc1C#N ZINC000004628957 210235062 /nfs/dbraw/zinc/23/50/62/210235062.db2.gz TWZKYQDKKNQNIW-CVEARBPZSA-N 0 3 339.399 3.157 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccncc4)[C@H]3C[C@@H]12 ZINC000004000002 210098959 /nfs/dbraw/zinc/09/89/59/210098959.db2.gz WOKZYNDYKZBGGS-GQUPQBGVSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN C=CCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)ccc1O ZINC000071748974 454213274 /nfs/dbraw/zinc/21/32/74/454213274.db2.gz HUECJBYHQFNQQP-WMLDXEAASA-N 0 3 346.434 3.328 50 30 EGEAHN C=CCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@H+]2C)ccc1[O-] ZINC000071748974 454213278 /nfs/dbraw/zinc/21/32/78/454213278.db2.gz HUECJBYHQFNQQP-WMLDXEAASA-N 0 3 346.434 3.328 50 30 EGEAHN C=CCc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)ccc1[O-] ZINC000071748974 454213286 /nfs/dbraw/zinc/21/32/86/454213286.db2.gz HUECJBYHQFNQQP-WMLDXEAASA-N 0 3 346.434 3.328 50 30 EGEAHN CC(=O)NC[C@@H]1CCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000067856807 215232622 /nfs/dbraw/zinc/23/26/22/215232622.db2.gz XWJACTRGPQCDRT-INIZCTEOSA-N 0 3 337.423 3.166 50 30 EGEAHN N#Cc1ccccc1-c1ccc(CN2CCC[C@H](c3nnc[nH]3)C2)o1 ZINC000215371808 241123274 /nfs/dbraw/zinc/12/32/74/241123274.db2.gz VWNLRVYZTGFNNP-HNNXBMFYSA-N 0 3 333.395 3.316 50 30 EGEAHN COc1cccc(CSc2nc3c(cc2C#N)CN(C)CC3)c1 ZINC000019851858 212076412 /nfs/dbraw/zinc/07/64/12/212076412.db2.gz YZMRYBKMRKANJL-UHFFFAOYSA-N 0 3 325.437 3.242 50 30 EGEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1cc(CC)ncn1 ZINC000067588995 258011013 /nfs/dbraw/zinc/01/10/13/258011013.db2.gz ZSJUEXBUYITKIG-GOSISDBHSA-N 0 3 326.444 3.280 50 30 EGEAHN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1-c1ccc(F)c(Cl)c1 ZINC000008844426 453235860 /nfs/dbraw/zinc/23/58/60/453235860.db2.gz KXGVFKVKZYCGDD-UHFFFAOYSA-N 0 3 342.761 3.072 50 30 EGEAHN COc1ccc2[nH]cc(CC(C#N)C(=O)NCc3ccccc3)c2c1 ZINC000061721059 454352474 /nfs/dbraw/zinc/35/24/74/454352474.db2.gz VGRKWJHIWJNBDJ-HNNXBMFYSA-N 0 3 333.391 3.175 50 30 EGEAHN N#Cc1cccc(CN2CCC3(C[C@H](c4ccccc4)C(=O)N3)CC2)c1 ZINC000426727498 457886767 /nfs/dbraw/zinc/88/67/67/457886767.db2.gz NSLXWBSHHYUIBU-HXUWFJFHSA-N 0 3 345.446 3.197 50 30 EGEAHN Cc1c(CN2CCC([C@H](O)Cc3ccccc3)CC2)cc(C#N)n1C ZINC000072438508 216232440 /nfs/dbraw/zinc/23/24/40/216232440.db2.gz PTQGTASBKDMILN-OAQYLSRUSA-N 0 3 337.467 3.021 50 30 EGEAHN N#Cc1ccc(-c2ccc(OC[C@H](O)CN3CCCCC3)cc2)cc1 ZINC000000380604 452576654 /nfs/dbraw/zinc/57/66/54/452576654.db2.gz NEIURDCIMIBDQF-HXUWFJFHSA-N 0 3 336.435 3.451 50 30 EGEAHN CN(C)CCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 ZINC000006760044 452984106 /nfs/dbraw/zinc/98/41/06/452984106.db2.gz YEZKLDRQFXRRNG-UHFFFAOYSA-N 0 3 344.528 3.476 50 30 EGEAHN CCCN1CCc2nc(N)c(C#N)c(-c3ccc(N(C)C)cc3)c2C1 ZINC000071754530 454213940 /nfs/dbraw/zinc/21/39/40/454213940.db2.gz HJAHSMYCTSPPPH-UHFFFAOYSA-N 0 3 335.455 3.037 50 30 EGEAHN CN(C)Cc1csc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)c1 ZINC000067489795 215153693 /nfs/dbraw/zinc/15/36/93/215153693.db2.gz IUNWEPBJKKTOGU-UHFFFAOYSA-N 0 3 337.452 3.331 50 30 EGEAHN CN(C)CCOc1ccccc1-c1cc(-c2ccco2)nc(N)c1C#N ZINC000067872438 215237415 /nfs/dbraw/zinc/23/74/15/215237415.db2.gz ICLKRWUSBUIXLK-UHFFFAOYSA-N 0 3 348.406 3.403 50 30 EGEAHN CSc1nc(NCCN(C)C)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820647 212071646 /nfs/dbraw/zinc/07/16/46/212071646.db2.gz UCUFHMAAJOSSHT-UHFFFAOYSA-N 0 3 327.457 3.019 50 30 EGEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4cccnc4)[C@H]3C[C@@H]12 ZINC000012660196 453388114 /nfs/dbraw/zinc/38/81/14/453388114.db2.gz POMCUIZHMHCWOJ-WVXKDWSHSA-N 0 3 340.467 3.485 50 30 biogenic EGEAHN CNC(=O)CC1CCN(Cc2ccc(-c3ccccc3C#N)o2)CC1 ZINC000071745828 454212239 /nfs/dbraw/zinc/21/22/39/454212239.db2.gz QNRPTWVQRMAKFR-UHFFFAOYSA-N 0 3 337.423 3.166 50 30 EGEAHN CN(Cc1ccc(C#CC(C)(C)O)s1)C[C@H]1Cc2ccccc2O1 ZINC000670445999 548217450 /nfs/dbraw/zinc/21/74/50/548217450.db2.gz NZJUMFUOZXKVND-MRXNPFEDSA-N 0 3 341.476 3.306 50 30 EGEAHN COc1ccc2[nH]cc(CC(C#N)C(=O)NCc3ccccc3)c2c1 ZINC000061721060 454352045 /nfs/dbraw/zinc/35/20/45/454352045.db2.gz VGRKWJHIWJNBDJ-OAHLLOKOSA-N 0 3 333.391 3.175 50 30 EGEAHN C=CCn1cc(CN(CC)CCc2nc3cc(F)ccc3[nH]2)c(C)n1 ZINC000055359370 519277483 /nfs/dbraw/zinc/27/74/83/519277483.db2.gz HSUCACXHGUJKAF-UHFFFAOYSA-N 0 3 341.434 3.458 50 30 EGEAHN CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000003655883 210072243 /nfs/dbraw/zinc/07/22/43/210072243.db2.gz UKTMLBHOZGIKPY-UHFFFAOYSA-N 0 3 340.427 3.038 50 30 EGEAHN CN(CCc1ccccc1)[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012431696 211377973 /nfs/dbraw/zinc/37/79/73/211377973.db2.gz NLIVDXPYBQRZTN-JOCHJYFZSA-N 0 3 346.474 3.204 50 30 EGEAHN C=CCc1ccccc1OCCCN1CCC(C(=O)OCC)CC1 ZINC000006702637 258044713 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CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000002060967 520077224 /nfs/dbraw/zinc/07/72/24/520077224.db2.gz XZGPEEJTXHVZCV-MRXNPFEDSA-N 0 3 346.383 3.460 50 30 EGEAHN Cc1ccc([C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2N(C)C)cc1 ZINC000077485865 546587036 /nfs/dbraw/zinc/58/70/36/546587036.db2.gz FQJNGGXKAIQAIA-VQTJNVASSA-N 0 3 333.435 3.037 50 30 EGEAHN Cc1cc(C)n([C@@H]2CCN(Cc3ccc(C#CC(C)(C)O)s3)C2)n1 ZINC000065380398 214881954 /nfs/dbraw/zinc/88/19/54/214881954.db2.gz RXDIQAMQPVKWRK-MRXNPFEDSA-N 0 3 343.496 3.131 50 30 EGEAHN CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO ZINC000002279956 258017014 /nfs/dbraw/zinc/01/70/14/258017014.db2.gz ZQRCXNHLRBVBKW-UHFFFAOYSA-N 0 3 337.463 3.019 50 30 EGEAHN O=C(Cc1ccc(-c2ccccc2)cc1)NCC#CCN1CCCC1 ZINC000075164637 453868229 /nfs/dbraw/zinc/86/82/29/453868229.db2.gz VMTRFQUJSZNLJX-UHFFFAOYSA-N 0 3 332.447 3.112 50 30 EGEAHN C=CCOc1c(Cl)cc(CN[C@@H](C)Cn2cccn2)cc1OC ZINC000055225939 519004189 /nfs/dbraw/zinc/00/41/89/519004189.db2.gz 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452730492 /nfs/dbraw/zinc/73/04/92/452730492.db2.gz HZKUJUNFBNHIHG-UHFFFAOYSA-N 0 3 327.222 3.250 50 30 EGEAHN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCN(C)C ZINC000005243837 452850267 /nfs/dbraw/zinc/85/02/67/452850267.db2.gz NCUBKIQDCARTNU-UHFFFAOYSA-N 0 3 335.455 3.407 50 30 EGEAHN O=C([C@@H](c1ccccc1F)N1CCC2SC(=O)C=C2C1)C1CC1 ZINC000013901974 453491446 /nfs/dbraw/zinc/49/14/46/453491446.db2.gz MJAMUSZUMAHFLH-DOTOQJQBSA-N 0 3 331.412 3.120 50 30 EGEAHN CCC#CCN1CCC2(CCC(=O)N(CCc3ccccc3)C2)CC1 ZINC000091475229 454439362 /nfs/dbraw/zinc/43/93/62/454439362.db2.gz QWLBQDGIQTTZBX-UHFFFAOYSA-N 0 3 338.495 3.347 50 30 EGEAHN C=CCNCc1ccc(OCC(=O)Nc2ccccc2)c(OCC)c1 ZINC000004858514 518952064 /nfs/dbraw/zinc/95/20/64/518952064.db2.gz VPWQMDSCHWMUHZ-UHFFFAOYSA-N 0 3 340.423 3.378 50 30 EGEAHN N#CC(Cc1c[nH]c2cc(F)ccc12)C(=O)NCCc1ccccc1 ZINC000049545798 526509140 /nfs/dbraw/zinc/50/91/40/526509140.db2.gz OCUUXGPLGNPTPN-HNNXBMFYSA-N 0 3 335.382 3.348 50 30 EGEAHN C/N=C1\S/C(=C\c2cc(C)n(-c3ccncc3)c2C)C(=O)N1C ZINC000002730174 275410782 /nfs/dbraw/zinc/41/07/82/275410782.db2.gz IAOYRUQXHIFXFE-YBKXKOAPSA-N 0 3 326.425 3.021 50 30 EGEAHN CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OC ZINC000000548270 452620084 /nfs/dbraw/zinc/62/00/84/452620084.db2.gz CGHAQWBHLAFCHN-ZDUSSCGKSA-N 0 3 326.400 3.036 50 30 EGEAHN CCOC(=O)C(C#N)[C@@]1(c2ccccc2OC)CCOC(C)(C)C1 ZINC000000206895 452534615 /nfs/dbraw/zinc/53/46/15/452534615.db2.gz JKYAQPBLKAVSMJ-BEFAXECRSA-N 0 3 331.412 3.225 50 30 EGEAHN CCC(=O)OC1(C#CCOc2ccc(Cl)cc2)CCN(C)CC1 ZINC000002200150 452691000 /nfs/dbraw/zinc/69/10/00/452691000.db2.gz JESCTWPXTVDQCK-UHFFFAOYSA-N 0 3 335.831 3.140 50 30 EGEAHN C=C(C)CN1CCN(C2CCN(c3cc(C)cc(C)c3)CC2)CC1 ZINC000952961462 1334625797 /nfs/dbraw/zinc/62/57/97/1334625797.db2.gz FRLYUJJGZLSUAL-UHFFFAOYSA-N 0 3 327.516 3.466 50 30 EGEAHN C=CCOc1ccccc1CN1C[C@@H](Cc2cc(C)no2)[C@@H](OC)C1 ZINC001704356982 1416454720 /nfs/dbraw/zinc/45/47/20/1416454720.db2.gz NDVCBXMNHXMEQY-XLIONFOSSA-N 0 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CCn1cc(CN2CCCC[C@@H]2CCn2ccnc2C)cc1C#N ZINC000077436439 454105757 /nfs/dbraw/zinc/10/57/57/454105757.db2.gz FUCDKQAOZHFYLK-GOSISDBHSA-N 0 3 325.460 3.329 50 30 EGEAHN Cc1ccsc1CN(CCN(C)C)Cc1ccc(C#CCO)s1 ZINC000055344077 525841863 /nfs/dbraw/zinc/84/18/63/525841863.db2.gz YPEFUWLQUZJJCT-UHFFFAOYSA-N 0 3 348.537 3.026 50 30 EGEAHN CCn1cc(CN2CCCN(Cc3ccc(F)cc3)CC2)cc1C#N ZINC000072158199 216048984 /nfs/dbraw/zinc/04/89/84/216048984.db2.gz AYBUZNVXRHDYKP-UHFFFAOYSA-N 0 3 340.446 3.227 50 30 EGEAHN C=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1CNCC2 ZINC000072163434 216051952 /nfs/dbraw/zinc/05/19/52/216051952.db2.gz AUBQKMOJCVHPCK-UHFFFAOYSA-N 0 3 340.814 3.066 50 30 EGEAHN CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)c(Cl)c3)c2C1 ZINC000018222905 277188356 /nfs/dbraw/zinc/18/83/56/277188356.db2.gz MCFIXSQDXBEXOJ-UHFFFAOYSA-N 0 3 333.222 3.497 50 30 EGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2F)c1 ZINC000057523324 454134610 /nfs/dbraw/zinc/13/46/10/454134610.db2.gz IROQWLYXUSZXII-ZDUSSCGKSA-N 0 3 328.343 3.164 50 30 EGEAHN COc1ccc(-c2cc(C3(C)CC3)nc(N)c2C#N)cc1CN(C)C ZINC000071748039 454213061 /nfs/dbraw/zinc/21/30/61/454213061.db2.gz CEUCRTDIJBSBFT-UHFFFAOYSA-N 0 3 336.439 3.324 50 30 EGEAHN C=C(C)COc1ccccc1CNCCc1nc(-c2cccnc2)n[nH]1 ZINC000055134165 518621696 /nfs/dbraw/zinc/62/16/96/518621696.db2.gz YSVOZHIAVCWJTK-UHFFFAOYSA-N 0 3 349.438 3.154 50 30 EGEAHN Cc1cc([C@@H]2CCCN2CCCC(=O)Nc2ccc(C#N)cc2)on1 ZINC000244874842 243094418 /nfs/dbraw/zinc/09/44/18/243094418.db2.gz XIDPPGSROKMZAH-KRWDZBQOSA-N 0 3 338.411 3.411 50 30 EGEAHN C=CCn1c2ccc(C)cc2cc(CNCC2(O)CCCCC2)c1=O ZINC000299755907 258010401 /nfs/dbraw/zinc/01/04/01/258010401.db2.gz GAEBJTQNFRSIFG-UHFFFAOYSA-N 0 3 340.467 3.281 50 30 EGEAHN N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1cccn1-c1ccncc1 ZINC000071524217 454208965 /nfs/dbraw/zinc/20/89/65/454208965.db2.gz FGJZQKNPCQLHRO-UHFFFAOYSA-N 0 3 326.363 3.383 50 30 EGEAHN CCCCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-] ZINC000002060966 520076387 /nfs/dbraw/zinc/07/63/87/520076387.db2.gz 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