smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2cc(-c3ccc(Cl)cc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=S)c2C#N)cc1 ZINC000001644485 561678267 /nfs/dbraw/zinc/67/82/67/561678267.db2.gz NWKUBOXKROYTGF-LYCSZFELSA-N 0 0 514.987 3.058 1 30 KGEFRN CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO ZINC000003817507 561682943 /nfs/dbraw/zinc/68/29/43/561682943.db2.gz GBGAKFWYCGVPHY-BEFAXECRSA-N 0 0 503.404 3.228 1 30 KGEFRN COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC ZINC000003817594 561683040 /nfs/dbraw/zinc/68/30/40/561683040.db2.gz JVWFOTNQRDMUFU-UHFFFAOYSA-N 0 0 504.483 3.074 1 30 KGEFRN CCC[C@H]1C(=O)N([C@@H](Cc2ccc(OC)cc2)C(=O)NCCCCCC(=O)NO)C(=O)[C@@H]1CC(C)C ZINC000003817907 561683143 /nfs/dbraw/zinc/68/31/43/561683143.db2.gz ILEINYPSCJRASR-ZLNRFVROSA-N 0 0 503.640 3.236 1 30 KGEFRN CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc32)cc1 ZINC000003820771 561683339 /nfs/dbraw/zinc/68/33/39/561683339.db2.gz RRUNLAIBQVECGY-UHFFFAOYSA-N 0 0 504.362 3.344 1 30 KGEFRN CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)NO ZINC000003821545 561683283 /nfs/dbraw/zinc/68/32/83/561683283.db2.gz OHZMUNMVWGUMMY-PKTZIBPZSA-N 0 0 532.707 3.323 1 30 KGEFRN CCCc1ccc(CC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1 ZINC000003821631 561683263 /nfs/dbraw/zinc/68/32/63/561683263.db2.gz RGQWTGAVFAYQEF-NXCFDTQHSA-N 0 0 509.647 3.346 1 30 KGEFRN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3N(CC=C)CC[C@]41[C@@]3(O)C2 ZINC000003914583 561684481 /nfs/dbraw/zinc/68/44/81/561684481.db2.gz VNRBVZUXCWYGLS-ZQUSMLRHSA-N 0 0 633.745 3.376 1 30 KGEFRN COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1 ZINC000003925232 561686425 /nfs/dbraw/zinc/68/64/25/561686425.db2.gz RTOXIYMJLZFAIX-UHFFFAOYSA-N 0 0 526.615 3.146 1 30 KGEFRN CC(C)=NN1C(=O)C[C@]2(C1=O)c1cc(F)ccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000003927464 561686920 /nfs/dbraw/zinc/68/69/20/561686920.db2.gz GFRRQDPRSBFEPQ-QFIPXVFZSA-N 0 0 504.287 3.302 1 30 KGEFRN Cn1c(N=C2NC3(c4ccccn4)NC(=Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21 ZINC000003937230 561688787 /nfs/dbraw/zinc/68/87/87/561688787.db2.gz QPASLBIRSPRBGI-UHFFFAOYSA-N 0 0 554.622 3.017 1 30 KGEFRN COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=NC2CCCCC2)NC#N)cc1 ZINC000003939194 561689023 /nfs/dbraw/zinc/68/90/23/561689023.db2.gz SONGOQSZBQZMRR-UHFFFAOYSA-N 0 0 518.039 3.359 1 30 KGEFRN C/C(=C\c1csc(CO)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000003940519 561689168 /nfs/dbraw/zinc/68/91/68/561689168.db2.gz FCCNKYGSMOSYPV-OKOHHBBGSA-N 0 0 509.665 3.271 1 30 KGEFRN CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000003943036 561689547 /nfs/dbraw/zinc/68/95/47/561689547.db2.gz YSOLXHNWWGYKFY-BDTNDASRSA-N 0 0 682.634 3.447 1 30 KGEFRN CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O ZINC000003953045 561690705 /nfs/dbraw/zinc/69/07/05/561690705.db2.gz FCKCZIINZXEXBX-VZNYXHRGSA-N 0 0 672.870 3.102 1 30 KGEFRN Cc1cc2cc(NC(=NC(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 ZINC000003966566 561691660 /nfs/dbraw/zinc/69/16/60/561691660.db2.gz YLSKCQOVDOZHTQ-VWLOTQADSA-N 0 0 587.681 3.039 1 30 in-vivo KGEFRN C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC#N)n(C)c4)n(C)c3)n(C)c2)n(C)c1 ZINC000003979516 561692206 /nfs/dbraw/zinc/69/22/06/561692206.db2.gz OOXCCPMLKOSXOR-UHFFFAOYSA-N 0 0 691.547 3.288 1 30 KGEFRN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CS[C@@H]2CCOC2=O)O1 ZINC000003982165 581092493 /nfs/dbraw/zinc/09/24/93/581092493.db2.gz XAXUUHRSYQHGOZ-HGIIUVOMSA-N 0 0 552.636 3.423 1 30 KGEFRN N#CC(=C(NNC(N)=S)C(=NNC(N)=S)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000005722492 561697601 /nfs/dbraw/zinc/69/76/01/561697601.db2.gz UXUWNIAETPUALY-IBYYKPFTSA-N 0 0 503.444 3.286 1 30 KGEFRN CCOC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@H](C3=CC(=O)C(=O)C(OC)=C3)[C@H]3C(=O)OC[C@H]32)OCO4)cc1 ZINC000005732583 561697897 /nfs/dbraw/zinc/69/78/97/561697897.db2.gz ZCHXQEVPGKFYQP-UAZYKBCHSA-N 0 0 531.517 3.240 1 30 KGEFRN CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](COC(N)=O)O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H]1OC(C)=O ZINC000005808666 561698269 /nfs/dbraw/zinc/69/82/69/561698269.db2.gz DDAJXHIJVQHLDD-ANAWQLKTSA-N 0 0 617.611 3.150 1 30 KGEFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)O[C@H]1COC(N)=O ZINC000005808670 561698277 /nfs/dbraw/zinc/69/82/77/561698277.db2.gz DDAJXHIJVQHLDD-VLVSLWAVSA-N 0 0 617.611 3.150 1 30 KGEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810254 561698458 /nfs/dbraw/zinc/69/84/58/561698458.db2.gz LZPJPJMBGOLYGX-QNMIOERPSA-N 0 0 528.517 3.416 1 30 KGEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc(C#N)cc3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810255 561698470 /nfs/dbraw/zinc/69/84/70/561698470.db2.gz LZPJPJMBGOLYGX-NEBIIKFJSA-N 0 0 528.517 3.416 1 30 KGEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810257 561698460 /nfs/dbraw/zinc/69/84/60/561698460.db2.gz KKXFGTXVRAMCKK-QNMIOERPSA-N 0 0 528.517 3.416 1 30 KGEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cccc(C#N)c3)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005810258 561698509 /nfs/dbraw/zinc/69/85/09/561698509.db2.gz KKXFGTXVRAMCKK-NEBIIKFJSA-N 0 0 528.517 3.416 1 30 KGEFRN O=C(N[C@H]1CC2(C=C(I)C(=O)C(I)=C2)OC1=O)OCc1ccccc1 ZINC000005812101 561698543 /nfs/dbraw/zinc/69/85/43/561698543.db2.gz FKGWYTIXJDFNSX-ZDUSSCGKSA-N 0 0 565.101 3.188 1 30 KGEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCN(CCC#N)C(=O)N[C@H](C(=O)OC)C(C)C)c1ccccc1 ZINC000005839954 561699169 /nfs/dbraw/zinc/69/91/69/561699169.db2.gz RUVUGLDZJLSRCP-DQEYMECFSA-N 0 0 551.644 3.110 1 30 KGEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccccc1 ZINC000005922466 561700100 /nfs/dbraw/zinc/70/01/00/561700100.db2.gz SICDEQZNPPKOGP-VMPREFPWSA-N 0 0 598.704 3.269 1 30 KGEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000005922476 561700094 /nfs/dbraw/zinc/70/00/94/561700094.db2.gz WWZFCEIILATGFI-NSOVKSMOSA-N 0 0 604.708 3.186 1 30 KGEFRN COC(=O)C1(C(=O)OC)Cc2c(OC(=O)c3cccc(OC)c3C#N)ccc(OC(=O)c3cccc(OC)c3C#N)c2C(=O)C1 ZINC000006004942 561701325 /nfs/dbraw/zinc/70/13/25/561701325.db2.gz XJULLGFKZWUFMA-UHFFFAOYSA-N 0 0 612.547 3.347 1 30 KGEFRN Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(OCC3=CC(=O)c4ccccc4C3=O)N(C)CCCCCl)O2)c(=O)[nH]c1=O ZINC000006041847 561702442 /nfs/dbraw/zinc/70/24/42/561702442.db2.gz TXENIGDHEOXUPT-RYOARGRQSA-N 0 0 577.958 3.396 1 30 KGEFRN Cc1cn([C@@H]2C=C[C@@H](CO[P@](=O)(OCC3=CC(=O)c4ccccc4C3=O)N(C)CCCCCl)O2)c(=O)[nH]c1=O ZINC000006041849 561702419 /nfs/dbraw/zinc/70/24/19/561702419.db2.gz TXENIGDHEOXUPT-YIKICVHTSA-N 0 0 577.958 3.396 1 30 KGEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017798 561703498 /nfs/dbraw/zinc/70/34/98/561703498.db2.gz WMHFVPCZYXENGL-GTCJMHBKSA-N 0 0 530.577 3.018 1 30 KGEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017804 561703480 /nfs/dbraw/zinc/70/34/80/561703480.db2.gz WMHFVPCZYXENGL-UIQPELRASA-N 0 0 530.577 3.018 1 30 KGEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@H]1c1ccccc1 ZINC000008017812 561703450 /nfs/dbraw/zinc/70/34/50/561703450.db2.gz WMHFVPCZYXENGL-YJHYVVDTSA-N 0 0 530.577 3.018 1 30 KGEFRN COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)CCC[C@@H]3[C@@](O)(C(=O)OC)C(=O)N2[C@@H]1c1ccccc1 ZINC000008017820 561703508 /nfs/dbraw/zinc/70/35/08/561703508.db2.gz WMHFVPCZYXENGL-AKKDSBOQSA-N 0 0 530.577 3.018 1 30 KGEFRN COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1 ZINC000008035623 561704531 /nfs/dbraw/zinc/70/45/31/561704531.db2.gz UYMBMPXNYRWUCQ-ZBHUKQLZSA-N 0 0 627.687 3.453 1 30 KGEFRN C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000008035644 561704645 /nfs/dbraw/zinc/70/46/45/561704645.db2.gz LGBVZRMZELLLTD-KRWLEEIBSA-N 0 0 635.710 3.432 1 30 KGEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1 ZINC000008035682 561704655 /nfs/dbraw/zinc/70/46/55/561704655.db2.gz GCTJKJZQHFPANO-IGIFEZMWSA-N 0 0 596.677 3.099 1 30 KGEFRN COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OCC[C@@H]3C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O3)[C@@H]2O)c1 ZINC000008035705 561704731 /nfs/dbraw/zinc/70/47/31/561704731.db2.gz AWYUBIADNFJRGU-LHOAUUCHSA-N 0 0 555.580 3.128 1 30 KGEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000008234267 561705368 /nfs/dbraw/zinc/70/53/68/561705368.db2.gz JAQJQYMDHBSCKO-JDVVNZBPSA-N 0 0 532.674 3.317 1 30 in-vitro KGEFRN Cc1cc(S(=O)(=O)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c(SCC(=O)[O-])cc1Cl ZINC000008576140 561705680 /nfs/dbraw/zinc/70/56/80/561705680.db2.gz SVPTYJLKPKFWIP-UHFFFAOYSA-O 0 0 618.566 3.404 1 30 KGEFRN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450249 561709311 /nfs/dbraw/zinc/70/93/11/561709311.db2.gz UTERPWJSMDDIGY-SSDOTTSWSA-N 0 0 521.314 3.046 1 30 KGEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450250 561709340 /nfs/dbraw/zinc/70/93/40/561709340.db2.gz UTERPWJSMDDIGY-ZETCQYMHSA-N 0 0 521.314 3.046 1 30 KGEFRN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450257 561709307 /nfs/dbraw/zinc/70/93/07/561709307.db2.gz UGZOJBSDACNWAB-SSDOTTSWSA-N 0 0 521.314 3.046 1 30 KGEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000010450258 561709314 /nfs/dbraw/zinc/70/93/14/561709314.db2.gz UGZOJBSDACNWAB-ZETCQYMHSA-N 0 0 521.314 3.046 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(C)c([N+](=O)[O-])c2)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440839 561712582 /nfs/dbraw/zinc/71/25/82/561712582.db2.gz MRYVXNUFJHOKEZ-OAQYLSRUSA-N 0 0 505.574 3.281 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2cc(F)c(F)cc2F)[C@H](Cc2cccs2)C(=O)NO)cc1 ZINC000013440851 561712607 /nfs/dbraw/zinc/71/26/07/561712607.db2.gz RVAILVGJCBOFDI-HXUWFJFHSA-N 0 0 500.520 3.482 1 30 KGEFRN CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1 ZINC000013518162 561716972 /nfs/dbraw/zinc/71/69/72/561716972.db2.gz WJPORLWHPJGLSC-HSZRJFAPSA-N 0 0 507.609 3.009 1 30 KGEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CC#CCOCc1ccc(O)c(C(N)=O)c1 ZINC000013529869 561717593 /nfs/dbraw/zinc/71/75/93/561717593.db2.gz QBNJONOASBEBHT-UHFFFAOYSA-N 0 0 514.460 3.149 1 30 KGEFRN Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C)[C@@H]2C(=O)NO)cc1 ZINC000013553164 561718274 /nfs/dbraw/zinc/71/82/74/561718274.db2.gz NKDZJRDULDIJON-HFZDXXHNSA-N 0 0 509.628 3.343 1 30 KGEFRN CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000013586041 561720424 /nfs/dbraw/zinc/72/04/24/561720424.db2.gz MNQFMKHWJNOSIX-UHFFFAOYSA-N 0 0 521.433 3.165 1 30 KGEFRN Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)C4CC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587717 561720926 /nfs/dbraw/zinc/72/09/26/561720926.db2.gz TZGDIJWAFCVLEH-ZEQRLZLVSA-N 0 0 502.571 3.441 1 30 KGEFRN CC1(C)OC[C@@H](Cc2ccc3cc2CN2CCN(Cc4cncn4Cc4ccc(C#N)c(c4)O3)CC2=O)O1 ZINC000013589253 561721218 /nfs/dbraw/zinc/72/12/18/561721218.db2.gz ABMQIHFTAMGDJE-AREMUKBSSA-N 0 0 513.598 3.447 1 30 KGEFRN CC1(C)OC[C@H](Cc2ccc3cc2CN2CCN(Cc4cncn4Cc4ccc(C#N)c(c4)O3)CC2=O)O1 ZINC000013589254 561721179 /nfs/dbraw/zinc/72/11/79/561721179.db2.gz ABMQIHFTAMGDJE-SANMLTNESA-N 0 0 513.598 3.447 1 30 KGEFRN CC(C)=NN1C(=O)C[C@@]2(C1=O)c1cc(F)ccc1C(=O)N(Cc1ccc(Br)cc1F)C2=O ZINC000013601156 561721472 /nfs/dbraw/zinc/72/14/72/561721472.db2.gz GFRRQDPRSBFEPQ-JOCHJYFZSA-N 0 0 504.287 3.302 1 30 KGEFRN Cc1ccccc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644636 561722420 /nfs/dbraw/zinc/72/24/20/561722420.db2.gz LNNRPGCPPFJQSP-DEOSSOPVSA-N 0 0 515.643 3.156 1 30 KGEFRN Cc1ccccc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000013644639 561722548 /nfs/dbraw/zinc/72/25/48/561722548.db2.gz LNNRPGCPPFJQSP-XMMPIXPASA-N 0 0 515.643 3.156 1 30 KGEFRN C=CCNc1nc(NCC=C)nc(N2CCN(NC(=O)C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650722 561722930 /nfs/dbraw/zinc/72/29/30/561722930.db2.gz DFXKMTHZWOOLPK-UHFFFAOYSA-N 0 0 510.646 3.151 1 30 KGEFRN 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561759247 /nfs/dbraw/zinc/75/92/47/561759247.db2.gz XEWSILGLGYHPRI-NDEPHWFRSA-N 0 0 533.076 3.392 1 30 KGEFRN CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)Cc3ccccc3)C[C@@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000025967342 561763133 /nfs/dbraw/zinc/76/31/33/561763133.db2.gz MEDVHSNRBPAIPU-VUSRIOAKSA-N 0 0 508.611 3.324 1 30 KGEFRN CCCCNS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 ZINC000025985259 561764149 /nfs/dbraw/zinc/76/41/49/561764149.db2.gz BLYOONREWFOUNV-FIYSCABWSA-N 0 0 565.692 3.261 1 30 KGEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC ZINC000026155409 561768031 /nfs/dbraw/zinc/76/80/31/561768031.db2.gz MEMIPJKVQAWZKW-PZYJALBSSA-N 0 0 572.747 3.136 1 30 KGEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)C(=O)NC ZINC000026155485 561768115 /nfs/dbraw/zinc/76/81/15/561768115.db2.gz RIMFTOHBLPPNOM-KRCBVYEFSA-N 0 0 636.838 3.109 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2ccccc2-n2cccc2)C(=O)NO)cc1 ZINC000026176077 561770853 /nfs/dbraw/zinc/77/08/53/561770853.db2.gz SFZSTGMKYWNLKB-AREMUKBSSA-N 0 0 606.657 3.100 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc1 ZINC000026184917 561772410 /nfs/dbraw/zinc/77/24/10/561772410.db2.gz VORSTQVXEBKOMJ-XMMPIXPASA-N 0 0 630.632 3.104 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)OCc2cccc([N+](=O)[O-])c2)C(=O)NO)cc1 ZINC000026184922 561772385 /nfs/dbraw/zinc/77/23/85/561772385.db2.gz RUMUKTZVMSCDHQ-XMMPIXPASA-N 0 0 630.632 3.104 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2c(C)onc2-c2ccccc2)C(=O)NO)cc1 ZINC000026185332 561772477 /nfs/dbraw/zinc/77/24/77/561772477.db2.gz VCIIXBZKEIWJLZ-XMMPIXPASA-N 0 0 622.656 3.272 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)NCc2cccc(C)c2)C(=O)NO)cc1 ZINC000026186225 561772624 /nfs/dbraw/zinc/77/26/24/561772624.db2.gz IYTWFVDOTQEDQA-RUZDIDTESA-N 0 0 598.678 3.077 1 30 KGEFRN CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1 ZINC000026187242 561772852 /nfs/dbraw/zinc/77/28/52/561772852.db2.gz CIQJGNDHWOIZCK-ZNZIZOMTSA-N 0 0 525.646 3.148 1 30 KGEFRN COC(=O)c1c(C)n(C)c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O ZINC000026190015 561773407 /nfs/dbraw/zinc/77/34/07/561773407.db2.gz RLECHHDAAFHPTG-ASHKIFAZSA-N 0 0 505.527 3.121 1 30 KGEFRN C#C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(C)C ZINC000026247548 561773599 /nfs/dbraw/zinc/77/35/99/561773599.db2.gz RMDQPJKNIBHMSB-KWXIBIRDSA-N 0 0 503.643 3.234 1 30 KGEFRN CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-] ZINC000026248870 561773822 /nfs/dbraw/zinc/77/38/22/561773822.db2.gz ADYCFSOAAIJORK-BRZFQHMXSA-N 0 0 529.728 3.311 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCCNC(=O)c2ccccc2)C(=O)NO)cc1 ZINC000026252708 561774439 /nfs/dbraw/zinc/77/44/39/561774439.db2.gz AVKMHEGAXAZNPQ-XMMPIXPASA-N 0 0 569.636 3.089 1 30 KGEFRN COC(=O)c1c(C)n(C)c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4n1C)C3=CC2=O ZINC000026273027 561777575 /nfs/dbraw/zinc/77/75/75/561777575.db2.gz KGGJSKYMEUXYOC-JMGYQRAPSA-N 0 0 519.554 3.132 1 30 KGEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCc1ccc(O)cc1 ZINC000026286131 561779706 /nfs/dbraw/zinc/77/97/06/561779706.db2.gz BAIUIZQDBMFOMK-AOYPEHQESA-N 0 0 505.615 3.489 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NO)cc1NC(=O)OC(C)(C)C ZINC000026377565 561782480 /nfs/dbraw/zinc/78/24/80/561782480.db2.gz UEBZJKSEKXSFTN-CQSZACIVSA-N 0 0 524.552 3.035 1 30 KGEFRN COC(=O)CCCCCCCC(=O)N[C@@H](CCCNC(N)=NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)N[C@H](C=O)CC(C)C ZINC000026379938 561783242 /nfs/dbraw/zinc/78/32/42/561783242.db2.gz XHYUJTISJDTQRV-UIOOFZCWSA-N 0 0 667.870 3.112 1 30 KGEFRN COC(=O)CCCCCCCC(=O)N[C@H](CCCNC(N)=NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)N[C@H](C=O)CC(C)C ZINC000026379941 561783199 /nfs/dbraw/zinc/78/31/99/561783199.db2.gz XHYUJTISJDTQRV-IZZNHLLZSA-N 0 0 667.870 3.112 1 30 KGEFRN COC(=O)CCCCCCCC(=O)N[C@@H](CCCNC(N)=NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)N[C@@H](C=O)CC(C)C ZINC000026379944 561783194 /nfs/dbraw/zinc/78/31/94/561783194.db2.gz XHYUJTISJDTQRV-FTJBHMTQSA-N 0 0 667.870 3.112 1 30 KGEFRN COC(=O)CCCCCCCC(=O)N[C@H](CCCNC(N)=NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)N[C@@H](C=O)CC(C)C ZINC000026379946 561783234 /nfs/dbraw/zinc/78/32/34/561783234.db2.gz XHYUJTISJDTQRV-CLJLJLNGSA-N 0 0 667.870 3.112 1 30 KGEFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=[NH+]CCn2cnnc2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000026389926 561785484 /nfs/dbraw/zinc/78/54/84/561785484.db2.gz KGMIDCRQGAMYTL-UIOOFZCWSA-N 0 0 618.716 3.110 1 30 KGEFRN C[NH+]=C(N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)[O-])[C@@H]1CCN1S(=O)(=O)c1ccccc1 ZINC000026391597 561785960 /nfs/dbraw/zinc/78/59/60/561785960.db2.gz VHCXDXCCKVQHGO-GOTSBHOMSA-N 0 0 537.638 3.448 1 30 KGEFRN CC(C)=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F ZINC000026391938 561785969 /nfs/dbraw/zinc/78/59/69/561785969.db2.gz BGPCYDISYOFEDL-UNMCSNQZSA-N 0 0 630.611 3.081 1 30 KGEFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=[NH2+])[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000026392424 561786130 /nfs/dbraw/zinc/78/61/30/561786130.db2.gz IILNCTZMDUGCHL-VXKWHMMOSA-N 0 0 523.611 3.187 1 30 KGEFRN COCC[NH+]=C(N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)[O-])[C@@H]1CCN1S(=O)(=O)c1ccccc1 ZINC000026393553 561786291 /nfs/dbraw/zinc/78/62/91/561786291.db2.gz ROTDNRUETBXRKC-DQEYMECFSA-N 0 0 581.691 3.464 1 30 KGEFRN NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1 ZINC000026396946 561787254 /nfs/dbraw/zinc/78/72/54/561787254.db2.gz BUFVDSAQIYWDGD-UHSQPCAPSA-N 0 0 692.279 3.142 1 30 KGEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCC#N)Cc2ccccc2)C(=O)NO)cc1 ZINC000026402514 561788754 /nfs/dbraw/zinc/78/87/54/561788754.db2.gz ZTPILGZHTKPAJG-AREMUKBSSA-N 0 0 608.673 3.211 1 30 KGEFRN CC(C)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026485517 561792428 /nfs/dbraw/zinc/79/24/28/561792428.db2.gz MSJPUSRCOPZRLL-HAVNOEEISA-N 0 0 635.765 3.477 1 30 KGEFRN C=C1[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(C)(C)CC=C(C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O ZINC000026493169 561793791 /nfs/dbraw/zinc/79/37/91/561793791.db2.gz OPQAEQYPBHCNDV-SIOVGDGMSA-N 0 0 636.691 3.104 1 30 KGEFRN COCCOc1cccc(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NO ZINC000026495260 561794220 /nfs/dbraw/zinc/79/42/20/561794220.db2.gz DOCKNIJXKGCWQV-UHFFFAOYSA-N 0 0 518.510 3.082 1 30 KGEFRN CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026500964 561795448 /nfs/dbraw/zinc/79/54/48/561795448.db2.gz ZFYXDWJUTUKHSL-WXYGLEJPSA-N 0 0 620.732 3.226 1 30 KGEFRN CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO ZINC000026500967 561795474 /nfs/dbraw/zinc/79/54/74/561795474.db2.gz ZFYXDWJUTUKHSL-QVKLTZRHSA-N 0 0 620.732 3.226 1 30 KGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026501254 561795586 /nfs/dbraw/zinc/79/55/86/561795586.db2.gz BIIYBJBRUNFSSR-CSMYWGQOSA-N 0 0 502.515 3.036 1 30 KGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1cc(Cl)cc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026502924 561795886 /nfs/dbraw/zinc/79/58/86/561795886.db2.gz QIEUCDVYVUAQQV-SSKCKEOISA-N 0 0 503.408 3.324 1 30 KGEFRN COc1ccc(OC)c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1C(=O)NO ZINC000026503376 561795982 /nfs/dbraw/zinc/79/59/82/561795982.db2.gz VSSBMKQTJZCDML-UHFFFAOYSA-N 0 0 504.483 3.074 1 30 KGEFRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CN2CCOCC2)cc1 ZINC000026504376 561796281 /nfs/dbraw/zinc/79/62/81/561796281.db2.gz COLYYHZUZZINIF-PPTHFYJBSA-N 0 0 565.707 3.479 1 30 KGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)NO ZINC000026505752 561796522 /nfs/dbraw/zinc/79/65/22/561796522.db2.gz MEGWGEANLRBKEI-CDHQVMDDSA-N 0 0 506.397 3.323 1 30 KGEFRN O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1 ZINC000026505817 561796542 /nfs/dbraw/zinc/79/65/42/561796542.db2.gz ZKZVODAZEGPOAU-RPBOFIJWSA-N 0 0 500.555 3.238 1 30 KGEFRN CC(C)[C@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C ZINC000026505830 561796526 /nfs/dbraw/zinc/79/65/26/561796526.db2.gz YSOLXHNWWGYKFY-FKBYEOEOSA-N 0 0 682.634 3.447 1 30 KGEFRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CN2CCOCC2)c1 ZINC000026506558 561796682 /nfs/dbraw/zinc/79/66/82/561796682.db2.gz LYKJZXVKPVATSG-PPTHFYJBSA-N 0 0 565.707 3.479 1 30 KGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(Br)s1)C(=O)NO ZINC000026507831 561796844 /nfs/dbraw/zinc/79/68/44/561796844.db2.gz FMWWUTHSNUPDBA-MZMPZRCHSA-N 0 0 512.426 3.384 1 30 KGEFRN CC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026508133 561796945 /nfs/dbraw/zinc/79/69/45/561796945.db2.gz NXBVBQPHPBOYBN-OYBNVQJLSA-N 0 0 543.882 3.029 1 30 KGEFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1 ZINC000026567997 561797548 /nfs/dbraw/zinc/79/75/48/561797548.db2.gz ZKZVODAZEGPOAU-DQEYMECFSA-N 0 0 500.555 3.238 1 30 KGEFRN N#CNC(=NCc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 ZINC000026568866 561797646 /nfs/dbraw/zinc/79/76/46/561797646.db2.gz KTWBJQVQJFNIIQ-DEOSSOPVSA-N 0 0 506.035 3.308 1 30 KGEFRN CC[C@@H](C)[C@@H](NC(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026569539 561797752 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CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCCCC1)C(=O)N[C@@H](C=O)Cc1ccc(O)cc1 ZINC000028341048 561913965 /nfs/dbraw/zinc/91/39/65/561913965.db2.gz PBHZSZHBJWAKIL-QXGAZULMSA-N 0 0 551.684 3.163 1 30 in-vivo KGEFRN COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@](C)(CC[C@]4(O)C(C)(C)C(OC)=CC(=O)[C@]24C)O3)cc(OC)c1OC ZINC000028358522 561916464 /nfs/dbraw/zinc/91/64/64/561916464.db2.gz AENKBRFCOPMCEQ-RYTSNQFKSA-N 0 0 556.608 3.428 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028358745 561916476 /nfs/dbraw/zinc/91/64/76/561916476.db2.gz BOAHFXYLVJDDQK-QFIPXVFZSA-N 0 0 521.643 3.256 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)Cc2cc(C#N)ccc21 ZINC000028358751 561916484 /nfs/dbraw/zinc/91/64/84/561916484.db2.gz BOAHFXYLVJDDQK-JOCHJYFZSA-N 0 0 521.643 3.256 1 30 KGEFRN CC(=O)N1CCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028371625 561918471 /nfs/dbraw/zinc/91/84/71/561918471.db2.gz SGKYEMLYQFTLEW-AREMUKBSSA-N 0 0 511.600 3.173 1 30 KGEFRN CC(=O)N1CCC[C@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028371632 561918497 /nfs/dbraw/zinc/91/84/97/561918497.db2.gz SGKYEMLYQFTLEW-SANMLTNESA-N 0 0 511.600 3.173 1 30 KGEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(OCCc4ccccc4)ccc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028380501 561919945 /nfs/dbraw/zinc/91/99/45/561919945.db2.gz FSJPBIIVCZKHRS-GDLZYMKVSA-N 0 0 577.659 3.142 1 30 KGEFRN CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(OCCc4ccccc4)ccc3N(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028380509 561920015 /nfs/dbraw/zinc/92/00/15/561920015.db2.gz FSJPBIIVCZKHRS-LJAQVGFWSA-N 0 0 577.659 3.142 1 30 KGEFRN CS(=O)(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)Cc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1 ZINC000028385943 561921112 /nfs/dbraw/zinc/92/11/12/561921112.db2.gz XPWVUVCKOSZYPQ-UHFFFAOYSA-N 0 0 533.013 3.441 1 30 KGEFRN C=C(CC)C(=O)c1ccc(OCC(=O)OCCOCCOCCOCCOCCOCCO)c(Cl)c1Cl ZINC000028461062 561925172 /nfs/dbraw/zinc/92/51/72/561925172.db2.gz BLOJBAPTIJMATQ-UHFFFAOYSA-N 0 0 567.459 3.140 1 30 KGEFRN Nc1nc(/C=N/OCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1 ZINC000028470030 561926819 /nfs/dbraw/zinc/92/68/19/561926819.db2.gz MRNJFVYQIFWPEK-KNQBZKNYSA-N 0 0 502.940 3.004 1 30 KGEFRN N#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(-n3cncn3)c12 ZINC000028520339 561928825 /nfs/dbraw/zinc/92/88/25/561928825.db2.gz WRNLHYSGJQALIL-QWOIFIOOSA-N 0 0 656.615 3.484 1 30 KGEFRN CN(N)c1nnnc2c1c(C#N)cn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000028520341 561928838 /nfs/dbraw/zinc/92/88/38/561928838.db2.gz QGLXSTYZTHIRDQ-BQOYKFDPSA-N 0 0 633.621 3.213 1 30 KGEFRN C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(C)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028526935 561932275 /nfs/dbraw/zinc/93/22/75/561932275.db2.gz KEDPTUYQAIWOFD-AREMUKBSSA-N 0 0 616.494 3.282 1 30 KGEFRN C=C(Br)C(=O)Nc1ccc2sc(C(=O)NCCNC(=O)c3cc(OC[C@]4(C)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028526937 561932327 /nfs/dbraw/zinc/93/23/27/561932327.db2.gz KEDPTUYQAIWOFD-SANMLTNESA-N 0 0 616.494 3.282 1 30 KGEFRN N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)cc3)cc2)CCCCC1 ZINC000028530448 561934724 /nfs/dbraw/zinc/93/47/24/561934724.db2.gz BZGHRTWMPBASBD-UHFFFAOYSA-N 0 0 591.656 3.295 1 30 KGEFRN N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1 ZINC000028530804 561935024 /nfs/dbraw/zinc/93/50/24/561935024.db2.gz NNYYRAYHKLIOCA-UHFFFAOYSA-N 0 0 536.702 3.184 1 30 KGEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000028564116 561935629 /nfs/dbraw/zinc/93/56/29/561935629.db2.gz PTSJQDHLMAAUPU-JNZWMSKQSA-N 0 0 602.728 3.086 1 30 KGEFRN Cc1nc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000028567605 561936778 /nfs/dbraw/zinc/93/67/78/561936778.db2.gz ZOPLPSKLHFWWGT-UHFFFAOYSA-N 0 0 519.366 3.464 1 30 KGEFRN Cc1cc(S(N)(=O)=O)ncc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1 ZINC000028567606 561936814 /nfs/dbraw/zinc/93/68/14/561936814.db2.gz ZFILMNZQPSHFSZ-UHFFFAOYSA-N 0 0 519.366 3.464 1 30 KGEFRN COc1cc2c(cc1OC)[C@H](COC(C)=O)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570168 561938598 /nfs/dbraw/zinc/93/85/98/561938598.db2.gz MFHKJKUYMMYGKP-HXIQNNBDSA-N 0 0 507.587 3.055 1 30 KGEFRN C=CC(=O)OC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N12)N3C ZINC000028570306 561938750 /nfs/dbraw/zinc/93/87/50/561938750.db2.gz LLIAVVIGTDATLM-XUFHOJFMSA-N 0 0 519.598 3.222 1 30 KGEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)N1C(=O)c3ccccc3C1=O)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028571056 561939250 /nfs/dbraw/zinc/93/92/50/561939250.db2.gz GSGUGJWAIYSAKW-QFQWMCLKSA-N 0 0 637.693 3.498 1 30 KGEFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 ZINC000028571569 561939378 /nfs/dbraw/zinc/93/93/78/561939378.db2.gz RLOCJPDVZFUJCE-SHBDEGQCSA-N 0 0 573.419 3.137 1 30 KGEFRN COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=S)OC4=O)cc3F)CC2)cc1 ZINC000028571700 561939558 /nfs/dbraw/zinc/93/95/58/561939558.db2.gz MKLTYFKUKXPJPI-CZQLGGELSA-N 0 0 540.617 3.184 1 30 KGEFRN CC(C)(C)OC(=O)NCCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000028571939 561939601 /nfs/dbraw/zinc/93/96/01/561939601.db2.gz NGEXELWTFRTJEQ-NRFANRHFSA-N 0 0 555.719 3.154 1 30 KGEFRN CCC(=O)OC[C@H]1c2cc(OC)c(OC)cc2C[C@H]2[C@H]3c4cc(OC)c(OC)cc4C[C@@H]([C@H](C#N)N12)N3C ZINC000028572091 561939765 /nfs/dbraw/zinc/93/97/65/561939765.db2.gz FZJJMVQUYLSEEU-XUFHOJFMSA-N 0 0 521.614 3.446 1 30 KGEFRN CN(C)c1ccc(C#Cc2ncnc(N3CCN(S(=O)(=O)N(C)C)CC3)c2-c2ccc(Cl)cc2)cc1 ZINC000028646494 561945300 /nfs/dbraw/zinc/94/53/00/561945300.db2.gz UBRMTBFFLCTZRW-UHFFFAOYSA-N 0 0 525.078 3.191 1 30 KGEFRN C#CCCCC[C@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C ZINC000028650764 561946050 /nfs/dbraw/zinc/94/60/50/561946050.db2.gz DMKFTARWVIEXGT-XLIKFSOKSA-N 0 0 605.865 3.233 1 30 KGEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(C)=O)CC4)c(C)c3)c2c1 ZINC000028706311 561949548 /nfs/dbraw/zinc/94/95/48/561949548.db2.gz AIWRIXMXKBNVNS-UHFFFAOYSA-N 0 0 501.587 3.186 1 30 KGEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)[C@@H]5CCCO5)CC4)c(C)c3)c2c1 ZINC000028706324 561949561 /nfs/dbraw/zinc/94/95/61/561949561.db2.gz LURGJPYZRSEIGY-NDEPHWFRSA-N 0 0 557.651 3.345 1 30 KGEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)[C@H]5CCCO5)CC4)c(C)c3)c2c1 ZINC000028706327 561949606 /nfs/dbraw/zinc/94/96/06/561949606.db2.gz LURGJPYZRSEIGY-MUUNZHRXSA-N 0 0 557.651 3.345 1 30 KGEFRN CCOC(=O)CC(=O)N(Cc1ccc2ccc(/C(N)=N\O)cc2c1)C1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 ZINC000028714226 561954775 /nfs/dbraw/zinc/95/47/75/561954775.db2.gz BREKWMNIHCVOGL-UHFFFAOYSA-N 0 0 612.705 3.087 1 30 KGEFRN CC(C)(C)OC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1 ZINC000028757216 561956708 /nfs/dbraw/zinc/95/67/08/561956708.db2.gz SNARYYAZTCOSMO-XPGKHFPBSA-N 0 0 553.656 3.094 1 30 KGEFRN COCCCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814913 561961575 /nfs/dbraw/zinc/96/15/75/561961575.db2.gz DPSBEFJZDBQANF-QHCPKHFHSA-N 0 0 508.648 3.126 1 30 KGEFRN COCCCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814915 561961662 /nfs/dbraw/zinc/96/16/62/561961662.db2.gz DPSBEFJZDBQANF-HSZRJFAPSA-N 0 0 508.648 3.126 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CCC2(C)OCC(C)(C)CO2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814917 561961580 /nfs/dbraw/zinc/96/15/80/561961580.db2.gz JVVXFOVTQOYNNE-DEOSSOPVSA-N 0 0 564.712 3.488 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CCC2(C)OCC(C)(C)CO2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814919 561961621 /nfs/dbraw/zinc/96/16/21/561961621.db2.gz JVVXFOVTQOYNNE-XMMPIXPASA-N 0 0 564.712 3.488 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814937 561961804 /nfs/dbraw/zinc/96/18/04/561961804.db2.gz CYVYGQSSIJKIIQ-QHCPKHFHSA-N 0 0 565.700 3.224 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814939 561961845 /nfs/dbraw/zinc/96/18/45/561961845.db2.gz CYVYGQSSIJKIIQ-HSZRJFAPSA-N 0 0 565.700 3.224 1 30 KGEFRN CCN(CCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC ZINC000028814997 561961799 /nfs/dbraw/zinc/96/17/99/561961799.db2.gz VNCLDWDWEACVTK-DEOSSOPVSA-N 0 0 565.700 3.177 1 30 KGEFRN CCN(CCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1)C(=O)OC ZINC000028814999 561961789 /nfs/dbraw/zinc/96/17/89/561961789.db2.gz VNCLDWDWEACVTK-XMMPIXPASA-N 0 0 565.700 3.177 1 30 KGEFRN Cc1noc(C)c1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815033 561961947 /nfs/dbraw/zinc/96/19/47/561961947.db2.gz SKCGOMWUXTUIPB-QFIPXVFZSA-N 0 0 517.615 3.114 1 30 KGEFRN Cc1noc(C)c1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815035 561961977 /nfs/dbraw/zinc/96/19/77/561961977.db2.gz SKCGOMWUXTUIPB-JOCHJYFZSA-N 0 0 517.615 3.114 1 30 KGEFRN Cc1nn(-c2ccccc2)nc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815043 561961944 /nfs/dbraw/zinc/96/19/44/561961944.db2.gz AYQBNWWPXAGFBR-SANMLTNESA-N 0 0 579.690 3.398 1 30 KGEFRN Cc1nn(-c2ccccc2)nc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028815045 561961906 /nfs/dbraw/zinc/96/19/06/561961906.db2.gz AYQBNWWPXAGFBR-AREMUKBSSA-N 0 0 579.690 3.398 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(Cc2cccc(-n3cncn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815113 561962131 /nfs/dbraw/zinc/96/21/31/561962131.db2.gz KCUKXLKLZXQNRK-SANMLTNESA-N 0 0 565.663 3.090 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(Cc2cccc(-n3cncn3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815115 561962084 /nfs/dbraw/zinc/96/20/84/561962084.db2.gz KCUKXLKLZXQNRK-AREMUKBSSA-N 0 0 565.663 3.090 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CCOc2cccc3c2OCCO3)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815132 561962127 /nfs/dbraw/zinc/96/21/27/561962127.db2.gz KMRLSDMHYZYEGI-DEOSSOPVSA-N 0 0 586.674 3.159 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CCOc2cccc3c2OCCO3)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815134 561962092 /nfs/dbraw/zinc/96/20/92/561962092.db2.gz KMRLSDMHYZYEGI-XMMPIXPASA-N 0 0 586.674 3.159 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815164 561962121 /nfs/dbraw/zinc/96/21/21/561962121.db2.gz VZLSFBOMFUVSCV-VWLOTQADSA-N 0 0 609.712 3.385 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815167 561962145 /nfs/dbraw/zinc/96/21/45/561962145.db2.gz VZLSFBOMFUVSCV-RUZDIDTESA-N 0 0 609.712 3.385 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CCCCON2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815175 561962137 /nfs/dbraw/zinc/96/21/37/561962137.db2.gz LOVPEIRVQJTCHJ-VWLOTQADSA-N 0 0 625.711 3.317 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CCCCON2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815177 561962119 /nfs/dbraw/zinc/96/21/19/561962119.db2.gz LOVPEIRVQJTCHJ-RUZDIDTESA-N 0 0 625.711 3.317 1 30 KGEFRN CC(C)COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815248 561962209 /nfs/dbraw/zinc/96/22/09/561962209.db2.gz WZFVVKDTKIWIET-SANMLTNESA-N 0 0 608.769 3.152 1 30 KGEFRN CC(C)COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815250 561962201 /nfs/dbraw/zinc/96/22/01/561962201.db2.gz WZFVVKDTKIWIET-AREMUKBSSA-N 0 0 608.769 3.152 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815264 561962231 /nfs/dbraw/zinc/96/22/31/561962231.db2.gz DNMSGACXUVIULF-IBGZPJMESA-N 0 0 559.574 3.459 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)o2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815266 561962251 /nfs/dbraw/zinc/96/22/51/561962251.db2.gz DNMSGACXUVIULF-LJQANCHMSA-N 0 0 559.574 3.459 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815282 561962363 /nfs/dbraw/zinc/96/23/63/561962363.db2.gz PKKUTSFKAOUQFA-DEOSSOPVSA-N 0 0 533.633 3.029 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2ccc(F)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815284 561962421 /nfs/dbraw/zinc/96/24/21/561962421.db2.gz PKKUTSFKAOUQFA-XMMPIXPASA-N 0 0 533.633 3.029 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2F)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815286 561962358 /nfs/dbraw/zinc/96/23/58/561962358.db2.gz LAPRIAMOARRAEO-QHCPKHFHSA-N 0 0 533.633 3.029 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2ccccc2F)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815288 561962411 /nfs/dbraw/zinc/96/24/11/561962411.db2.gz LAPRIAMOARRAEO-HSZRJFAPSA-N 0 0 533.633 3.029 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815314 561962375 /nfs/dbraw/zinc/96/23/75/561962375.db2.gz HWKOFCTYVHWADK-DEOSSOPVSA-N 0 0 554.680 3.371 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815316 561962406 /nfs/dbraw/zinc/96/24/06/561962406.db2.gz HWKOFCTYVHWADK-XMMPIXPASA-N 0 0 554.680 3.371 1 30 KGEFRN CCOc1ccccc1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815322 561962404 /nfs/dbraw/zinc/96/24/04/561962404.db2.gz BKJFSAALFLGYRU-DEOSSOPVSA-N 0 0 545.669 3.246 1 30 KGEFRN CCOc1ccccc1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815324 561962394 /nfs/dbraw/zinc/96/23/94/561962394.db2.gz BKJFSAALFLGYRU-XMMPIXPASA-N 0 0 545.669 3.246 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815373 561962543 /nfs/dbraw/zinc/96/25/43/561962543.db2.gz GRYJAJAKPOELII-SANMLTNESA-N 0 0 567.679 3.033 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815375 561962571 /nfs/dbraw/zinc/96/25/71/561962571.db2.gz GRYJAJAKPOELII-AREMUKBSSA-N 0 0 567.679 3.033 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc3cccnc3c2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815399 561962493 /nfs/dbraw/zinc/96/24/93/561962493.db2.gz WNPIOSCAGMFWBY-VWLOTQADSA-N 0 0 552.664 3.396 1 30 KGEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc3cccnc3c2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028815401 561962592 /nfs/dbraw/zinc/96/25/92/561962592.db2.gz WNPIOSCAGMFWBY-RUZDIDTESA-N 0 0 552.664 3.396 1 30 KGEFRN CC(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815456 561962619 /nfs/dbraw/zinc/96/26/19/561962619.db2.gz DEHIYUGCSWNGFV-SANMLTNESA-N 0 0 575.739 3.204 1 30 KGEFRN CC(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815458 561962629 /nfs/dbraw/zinc/96/26/29/561962629.db2.gz DEHIYUGCSWNGFV-AREMUKBSSA-N 0 0 575.739 3.204 1 30 KGEFRN CCCC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815470 561962625 /nfs/dbraw/zinc/96/26/25/561962625.db2.gz XRDQKSAFYWAWJI-SANMLTNESA-N 0 0 575.739 3.348 1 30 KGEFRN CCCC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815472 561962639 /nfs/dbraw/zinc/96/26/39/561962639.db2.gz XRDQKSAFYWAWJI-AREMUKBSSA-N 0 0 575.739 3.348 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815484 561962706 /nfs/dbraw/zinc/96/27/06/561962706.db2.gz JQYIUHKZEWUOOY-DEOSSOPVSA-N 0 0 615.682 3.500 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CC(F)(F)F)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815486 561962687 /nfs/dbraw/zinc/96/26/87/561962687.db2.gz JQYIUHKZEWUOOY-XMMPIXPASA-N 0 0 615.682 3.500 1 30 KGEFRN C=C(C)C(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815490 561962632 /nfs/dbraw/zinc/96/26/32/561962632.db2.gz UZYPMTAFRMVAIU-SANMLTNESA-N 0 0 573.723 3.124 1 30 KGEFRN C=C(C)C(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815492 561962717 /nfs/dbraw/zinc/96/27/17/561962717.db2.gz UZYPMTAFRMVAIU-AREMUKBSSA-N 0 0 573.723 3.124 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815496 561962709 /nfs/dbraw/zinc/96/27/09/561962709.db2.gz UETVBZNOZOPIJE-MHZLTWQESA-N 0 0 662.817 3.072 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815498 561962694 /nfs/dbraw/zinc/96/26/94/561962694.db2.gz UETVBZNOZOPIJE-HHHXNRCGSA-N 0 0 662.817 3.072 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815512 561962859 /nfs/dbraw/zinc/96/28/59/561962859.db2.gz KKKZHDNUEZXHFF-SANMLTNESA-N 0 0 599.717 3.454 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815514 561962849 /nfs/dbraw/zinc/96/28/49/561962849.db2.gz KKKZHDNUEZXHFF-AREMUKBSSA-N 0 0 599.717 3.454 1 30 KGEFRN N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000028815522 561962864 /nfs/dbraw/zinc/96/28/64/561962864.db2.gz NGEOBXQSEJBEIV-UHFFFAOYSA-N 0 0 520.556 3.485 1 30 KGEFRN CCOC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815529 561962853 /nfs/dbraw/zinc/96/28/53/561962853.db2.gz OAERLEDUYZOGEV-VWLOTQADSA-N 0 0 577.711 3.177 1 30 KGEFRN CCOC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815531 561962803 /nfs/dbraw/zinc/96/28/03/561962803.db2.gz OAERLEDUYZOGEV-RUZDIDTESA-N 0 0 577.711 3.177 1 30 KGEFRN CC(C)NC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815581 561962940 /nfs/dbraw/zinc/96/29/40/561962940.db2.gz MQAMTJNKCDXZQH-SANMLTNESA-N 0 0 590.754 3.139 1 30 KGEFRN CC(C)NC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815583 561962944 /nfs/dbraw/zinc/96/29/44/561962944.db2.gz MQAMTJNKCDXZQH-AREMUKBSSA-N 0 0 590.754 3.139 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)N3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815589 561962926 /nfs/dbraw/zinc/96/29/26/561962926.db2.gz VEBNYQPATOWMKB-MHZLTWQESA-N 0 0 602.765 3.237 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)N3CCCC3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815591 561962985 /nfs/dbraw/zinc/96/29/85/561962985.db2.gz VEBNYQPATOWMKB-HHHXNRCGSA-N 0 0 602.765 3.237 1 30 KGEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815625 561962955 /nfs/dbraw/zinc/96/29/55/561962955.db2.gz GRASDRDYOYNQFY-NDEPHWFRSA-N 0 0 645.811 3.410 1 30 KGEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(S(=O)(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815626 561962896 /nfs/dbraw/zinc/96/28/96/561962896.db2.gz GRASDRDYOYNQFY-MUUNZHRXSA-N 0 0 645.811 3.410 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2)CC1 ZINC000028815629 561962899 /nfs/dbraw/zinc/96/28/99/561962899.db2.gz CWEQVTZMLOHQBH-VWLOTQADSA-N 0 0 562.696 3.392 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccc2)CC1 ZINC000028815631 561962980 /nfs/dbraw/zinc/96/29/80/561962980.db2.gz CWEQVTZMLOHQBH-RUZDIDTESA-N 0 0 562.696 3.392 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000028815643 561963092 /nfs/dbraw/zinc/96/30/92/561963092.db2.gz IUDXJXGFBHDUST-VWLOTQADSA-N 0 0 592.722 3.401 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000028815646 561963080 /nfs/dbraw/zinc/96/30/80/561963080.db2.gz IUDXJXGFBHDUST-RUZDIDTESA-N 0 0 592.722 3.401 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000028815656 561963095 /nfs/dbraw/zinc/96/30/95/561963095.db2.gz IEMRXLKWBPDKDH-MHZLTWQESA-N 0 0 619.748 3.351 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000028815658 561963076 /nfs/dbraw/zinc/96/30/76/561963076.db2.gz IEMRXLKWBPDKDH-HHHXNRCGSA-N 0 0 619.748 3.351 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000028815672 561963070 /nfs/dbraw/zinc/96/30/70/561963070.db2.gz MYHVHYSBDVMCBY-QHCPKHFHSA-N 0 0 620.761 3.397 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000028815674 561963068 /nfs/dbraw/zinc/96/30/68/561963068.db2.gz MYHVHYSBDVMCBY-HSZRJFAPSA-N 0 0 620.761 3.397 1 30 KGEFRN COC(=O)c1ccsc1S(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815712 561963246 /nfs/dbraw/zinc/96/32/46/561963246.db2.gz QOPYATPXSIADOL-QHCPKHFHSA-N 0 0 626.761 3.240 1 30 KGEFRN COC(=O)c1ccsc1S(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1 ZINC000028815714 561963260 /nfs/dbraw/zinc/96/32/60/561963260.db2.gz QOPYATPXSIADOL-HSZRJFAPSA-N 0 0 626.761 3.240 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 ZINC000028815778 561963294 /nfs/dbraw/zinc/96/32/94/561963294.db2.gz CDTCSSAWSOAGAL-SANMLTNESA-N 0 0 630.727 3.499 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1 ZINC000028815780 561963318 /nfs/dbraw/zinc/96/33/18/561963318.db2.gz CDTCSSAWSOAGAL-AREMUKBSSA-N 0 0 630.727 3.499 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3c[nH]cn3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815992 561963564 /nfs/dbraw/zinc/96/35/64/561963564.db2.gz ULUSKVQFHGQMCA-RDPSFJRHSA-N 0 0 563.684 3.338 1 30 KGEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N([C@@H](C)c3c[nH]cn3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815994 561963650 /nfs/dbraw/zinc/96/36/50/561963650.db2.gz ULUSKVQFHGQMCA-GBXCKJPGSA-N 0 0 563.684 3.338 1 30 KGEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cccnc3)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028816000 561963678 /nfs/dbraw/zinc/96/36/78/561963678.db2.gz 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NOFXXAHHOJWYAL-OZTFPJFZSA-N 0 0 620.692 3.234 1 30 biogenic,in-vitro KGEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]2(OC(C)=O)C(=O)C(C)=CCC(C)(C)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]1OC(C)=O ZINC000095912529 565181979 /nfs/dbraw/zinc/18/19/79/565181979.db2.gz KLSSFMQBLMDBRQ-WBHDFLBBSA-N 0 0 692.755 3.310 1 30 biogenic,in-vitro KGEFRN COC1=C(OC)C(=O)[C@]23COc4c5c(cc(c42)[C@H](OC(=O)c2ccccc2)[C@H](C)[C@](C)(O)[C@@H](OC(C)=O)C3=C1)OCO5 ZINC000095912562 560057040 /nfs/dbraw/zinc/05/70/40/560057040.db2.gz OBZPUOIODMKKHB-YUUVUCRZSA-N 0 0 578.570 3.290 1 30 biogenic,in-vitro KGEFRN C=C1[C@H](OC(C)=O)C[C@@H]([C@@H](C)CCC[C@@H](C)[C@H]2OC[C@H]3O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2C=C(C)CC[C@@H]12 ZINC000095912769 560056925 /nfs/dbraw/zinc/05/69/25/560056925.db2.gz VBPCTSAMQRDSGN-ATJGOQPMSA-N 0 0 508.652 3.090 1 30 biogenic,in-vitro KGEFRN C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000095913361 560056808 /nfs/dbraw/zinc/05/68/08/560056808.db2.gz ACEINLBBVANKBR-KDBMHPOPSA-N 0 0 518.603 3.321 1 30 biogenic,in-vitro KGEFRN C=CC(C=C1C(=O)[C@H](OC(C)=O)C[C@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@]12C)C(C)=O ZINC000095913940 560056239 /nfs/dbraw/zinc/05/62/39/560056239.db2.gz PHXNLVUWPCOMGG-MEDRBEFNSA-N 0 0 540.609 3.389 1 30 biogenic,in-vitro KGEFRN C=C[C@@]1(C)CC(=O)[C@H]2[C@](O)(C1=O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]21C ZINC000095914060 565185244 /nfs/dbraw/zinc/18/52/44/565185244.db2.gz HOFNFIRZXJMXPW-PCBIWGEQSA-N 0 0 612.672 3.155 1 30 biogenic,in-vitro KGEFRN CC(=O)O[C@@H]1C[C@@H]2[C@@](C)([C@H]3C(=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]13C)[C@@H](OC(C)=O)CC(=O)OC2(C)C ZINC000095914096 560056122 /nfs/dbraw/zinc/05/61/22/560056122.db2.gz UIKZDCJQLIXCMH-XQAGXJMWSA-N 0 0 572.607 3.232 1 30 biogenic,in-vitro KGEFRN C[C@]12C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]1C(=O)C=C1C[C@]3(C)CC[C@@H]4[C@](C)(CC[C@@H](O)[C@]4(C)CO)[C@H]3CC[C@@H]12 ZINC000095914133 291792364 /nfs/dbraw/zinc/79/23/64/291792364.db2.gz UPCGCIJOLQBKBD-VSCRWINHSA-N 0 0 504.708 3.234 1 30 biogenic,in-vitro KGEFRN C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C ZINC000095914234 291773754 /nfs/dbraw/zinc/77/37/54/291773754.db2.gz LIFWJOZSNQRGRS-IEKIUVEISA-N 0 0 560.640 3.138 1 30 biogenic,in-vitro KGEFRN CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1 ZINC000095914361 562790330 /nfs/dbraw/zinc/79/03/30/562790330.db2.gz RGHQRULWHKEQHE-GRVQADPTSA-N 0 0 528.642 3.086 1 30 biogenic,in-vitro KGEFRN C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O ZINC000095914767 291774514 /nfs/dbraw/zinc/77/45/14/291774514.db2.gz DJLUBGACKAGRRX-FYELPWMYSA-N 0 0 518.603 3.321 1 30 biogenic,in-vitro KGEFRN C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3OC(C)=O ZINC000095914769 291774517 /nfs/dbraw/zinc/77/45/17/291774517.db2.gz FWGWFPMONCANBG-CBYUNSMOSA-N 0 0 520.619 3.113 1 30 biogenic,in-vitro KGEFRN C=C1C2=CC[C@@H](C3=C[C@@H](O)OC3=O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919281 560054548 /nfs/dbraw/zinc/05/45/48/560054548.db2.gz HEPLAHWLFUWZMI-HEFOCLJNSA-N 0 0 570.635 3.141 1 30 biogenic,in-vitro KGEFRN C=C1C2=CC[C@@H](C3=CC(=O)OC3O)[C@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919282 560054572 /nfs/dbraw/zinc/05/45/72/560054572.db2.gz PJXBBLCORXKMKT-NXXBFTHDSA-N 0 0 570.635 3.141 1 30 biogenic,in-vitro KGEFRN C=C1C2=CC[C@@H](C3=CCOC3=O)[C@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919283 560054583 /nfs/dbraw/zinc/05/45/83/560054583.db2.gz STNAPRSONZCDSL-HJUXBERBSA-N 0 0 512.599 3.252 1 30 biogenic,in-vitro KGEFRN COc1cc(/C=C/C(=O)C(=Cc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096095254 562790382 /nfs/dbraw/zinc/79/03/82/562790382.db2.gz RNAMRGODNOWOJL-MUFNKCGQSA-N 0 0 636.613 3.465 1 30 in-vitro KGEFRN COc1cc(/C=C/C(=O)C(=Cc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000096095255 562790391 /nfs/dbraw/zinc/79/03/91/562790391.db2.gz RNAMRGODNOWOJL-KHIPTNDVSA-N 0 0 636.613 3.465 1 30 in-vitro KGEFRN N#CCC(=O)O[C@@H]1CCC[C@H](Nc2nccc(-n3ccc4c3cccc4N3CCN(C(=O)CC#N)CC3)n2)C1 ZINC000096173466 562791371 /nfs/dbraw/zinc/79/13/71/562791371.db2.gz CSWRVJNQYVKBLK-LEWJYISDSA-N 0 0 526.601 3.163 1 30 KGEFRN N#CCC(=O)O[C@H]1CCC[C@H](Nc2nccc(-n3ccc4c3cccc4N3CCN(C(=O)CC#N)CC3)n2)C1 ZINC000096173469 562791395 /nfs/dbraw/zinc/79/13/95/562791395.db2.gz CSWRVJNQYVKBLK-SFTDATJTSA-N 0 0 526.601 3.163 1 30 KGEFRN CCN1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@@H](F)C1 ZINC000096176156 562792108 /nfs/dbraw/zinc/79/21/08/562792108.db2.gz UTXWYFKDJYVHIL-LOSJGSFVSA-N 0 0 575.595 3.139 1 30 KGEFRN CCN1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@H](F)C1 ZINC000096176158 562792137 /nfs/dbraw/zinc/79/21/37/562792137.db2.gz UTXWYFKDJYVHIL-RPBOFIJWSA-N 0 0 575.595 3.139 1 30 KGEFRN O=C(NCC#Cc1ccc2ncc(NC3CCN(C4COC4)CC3)nc2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176167 562792132 /nfs/dbraw/zinc/79/21/32/562792132.db2.gz DKVXJIRBGIERQI-UHFFFAOYSA-N 0 0 584.627 3.175 1 30 KGEFRN O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176227 562792227 /nfs/dbraw/zinc/79/22/27/562792227.db2.gz LJIATWAHSPLYAA-NRFANRHFSA-N 0 0 530.531 3.457 1 30 KGEFRN O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCOC3)c2c1)c1cccn([C@H](CO)c2ccc(F)c(F)c2)c1=O ZINC000096176235 562792245 /nfs/dbraw/zinc/79/22/45/562792245.db2.gz LNGINPZNKTYPAA-RBTNQOKQSA-N 0 0 559.569 3.453 1 30 KGEFRN CCOc1ccnc2ccc(C#CCNC(=O)c3cccn([C@H](CO)c4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176246 562792267 /nfs/dbraw/zinc/79/22/67/562792267.db2.gz GSRVOQXXIRAFAB-RUZDIDTESA-N 0 0 503.505 3.437 1 30 KGEFRN CCNc1c2cc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)ccc2ncc1[N+](=O)[O-] ZINC000096176255 562792273 /nfs/dbraw/zinc/79/22/73/562792273.db2.gz SDUDMAPRMADPLY-UHFFFAOYSA-N 0 0 518.480 3.240 1 30 KGEFRN O=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176264 562792318 /nfs/dbraw/zinc/79/23/18/562792318.db2.gz HEPVYCHETVRVCC-UHFFFAOYSA-N 0 0 551.557 3.344 1 30 KGEFRN O=C(NCC#Cc1ccc2ncnc(NC[C@H](O)c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176270 562792303 /nfs/dbraw/zinc/79/23/03/562792303.db2.gz FEXNQHVCKJIZSY-NDEPHWFRSA-N 0 0 566.568 3.440 1 30 KGEFRN CC(C)(CO)CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176289 562792296 /nfs/dbraw/zinc/79/22/96/562792296.db2.gz SXRFVDZTIAXYBV-UHFFFAOYSA-N 0 0 531.563 3.330 1 30 KGEFRN CC1(CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)COC1 ZINC000096176293 562792349 /nfs/dbraw/zinc/79/23/49/562792349.db2.gz VOZXQZFIKWNHKA-UHFFFAOYSA-N 0 0 529.547 3.348 1 30 KGEFRN CC1(O)CCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176298 562792320 /nfs/dbraw/zinc/79/23/20/562792320.db2.gz KCPZRKTVNTWBFA-UHFFFAOYSA-N 0 0 543.574 3.251 1 30 KGEFRN CCN(CC)C(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176326 562792348 /nfs/dbraw/zinc/79/23/48/562792348.db2.gz CSTXWDOYMRKUPT-UHFFFAOYSA-N 0 0 529.547 3.382 1 30 KGEFRN CC(C)NC(=O)c1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2c1 ZINC000096176331 562792323 /nfs/dbraw/zinc/79/23/23/562792323.db2.gz HAAHWSWGSZBKDQ-UHFFFAOYSA-N 0 0 515.520 3.038 1 30 KGEFRN Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C(C)(C)C)c3n2)c2ccc(Cl)cc21 ZINC000096258683 562792958 /nfs/dbraw/zinc/79/29/58/562792958.db2.gz TZFRKKJNAGWGGT-NRFANRHFSA-N 0 0 504.982 3.291 1 30 KGEFRN CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C(C)(C)C)c4n3)cc21 ZINC000096269455 562792944 /nfs/dbraw/zinc/79/29/44/562792944.db2.gz WZRKPAUVPLLULB-QPPBQGQZSA-N 0 0 529.601 3.000 1 30 KGEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C[C@H]1S ZINC000096270016 562793105 /nfs/dbraw/zinc/79/31/05/562793105.db2.gz QDPILJAKSNERSV-YAOOYPAMSA-N 0 0 624.829 3.193 1 30 KGEFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCC(=O)NO)CC2 ZINC000096270608 562793218 /nfs/dbraw/zinc/79/32/18/562793218.db2.gz CDDOIYGOWWHPGF-IBGZPJMESA-N 0 0 514.575 3.308 1 30 KGEFRN COc1ccc(-c2cc(Br)cc(COc3ccc(S(=O)(=O)NCC(=O)NO)cc3)c2)cc1 ZINC000096284913 562795372 /nfs/dbraw/zinc/79/53/72/562795372.db2.gz HPKAGMQWGBOAOT-UHFFFAOYSA-N 0 0 521.389 3.487 1 30 KGEFRN CC(=O)OC[C@H]1O[C@@H](N2c3ccccc3/C(=C3\C(=O)Nc4ccc(C#CCNC(=O)OCc5ccccc5)cc43)C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096900357 562796834 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CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118923561 562831026 /nfs/dbraw/zinc/83/10/26/562831026.db2.gz YCISZOVUHXIOFY-ISJXRYOSSA-N 0 0 559.400 3.462 1 30 KGEFRN CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937003 571846198 /nfs/dbraw/zinc/84/61/98/571846198.db2.gz OPYWYTLAPWWTKW-UIEAGPOYSA-N 0 0 528.642 3.037 1 30 endogenous,in-man KGEFRN CC(=O)O[C@@H]1C[C@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937004 571846182 /nfs/dbraw/zinc/84/61/82/571846182.db2.gz OPYWYTLAPWWTKW-ZNZOWZOMSA-N 0 0 528.642 3.037 1 30 endogenous,in-man KGEFRN CC(=O)O[C@H]1C[C@H]([C@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937005 571846156 /nfs/dbraw/zinc/84/61/56/571846156.db2.gz OPYWYTLAPWWTKW-NTPAXHGASA-N 0 0 528.642 3.037 1 30 endogenous,in-man KGEFRN CC(=O)O[C@H]1C[C@H]([C@@H](C)[C@@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O ZINC000118937006 571846148 /nfs/dbraw/zinc/84/61/48/571846148.db2.gz OPYWYTLAPWWTKW-CTROJVPJSA-N 0 0 528.642 3.037 1 30 endogenous,in-man KGEFRN CCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@H](CCCCCCCCC#N)C1CCCC1 ZINC000136544465 562831190 /nfs/dbraw/zinc/83/11/90/562831190.db2.gz HBHOMGKZARQYBC-CYXNTTPDSA-N 0 0 634.823 3.034 1 30 KGEFRN CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C ZINC000136605151 562831222 /nfs/dbraw/zinc/83/12/22/562831222.db2.gz BPOWYIXTBHTHFH-YLAPSKGCSA-N 0 0 505.652 3.383 1 30 KGEFRN C=CCN(C)C(=O)c1cccc(-c2ccc3c(n2)nc(N2CCOC[C@@H]2C)nc3N2CCOC[C@@H]2C)c1 ZINC000139591816 562832621 /nfs/dbraw/zinc/83/26/21/562832621.db2.gz WGIGOLCDZGBHEG-PMACEKPBSA-N 0 0 502.619 3.400 1 30 KGEFRN N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N3CCOCC3)CC4)c2)cc1 ZINC000141655439 562833668 /nfs/dbraw/zinc/83/36/68/562833668.db2.gz GHESEYLGYIAPNE-NRFANRHFSA-N 0 0 517.611 3.474 1 30 KGEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2 ZINC000143300152 562834904 /nfs/dbraw/zinc/83/49/04/562834904.db2.gz DPNXFCNWZPIWBE-WJOKGBTCSA-N 0 0 545.555 3.111 1 30 KGEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)NC(=O)NC1=O)C2 ZINC000143326549 562834909 /nfs/dbraw/zinc/83/49/09/562834909.db2.gz AOKGFVFNNCDRIH-MGBGTMOVSA-N 0 0 587.592 3.330 1 30 KGEFRN CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1 ZINC000143404359 562835004 /nfs/dbraw/zinc/83/50/04/562835004.db2.gz APHLZAGMJQWDLY-MGBGTMOVSA-N 0 0 604.623 3.059 1 30 KGEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)NC(=O)NC1=O)C2 ZINC000143404582 562834995 /nfs/dbraw/zinc/83/49/95/562834995.db2.gz YOUPVMZNCSLKQC-UUWRZZSWSA-N 0 0 618.650 3.305 1 30 KGEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)NC(=O)NC1=O)C2 ZINC000143452324 562835012 /nfs/dbraw/zinc/83/50/12/562835012.db2.gz MUUPTMXNJJHPHO-SSEXGKCCSA-N 0 0 571.634 3.035 1 30 KGEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2 ZINC000143478170 562835072 /nfs/dbraw/zinc/83/50/72/562835072.db2.gz YRQXTHXMHPBGAB-WJOKGBTCSA-N 0 0 563.545 3.250 1 30 KGEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2 ZINC000143478374 562835071 /nfs/dbraw/zinc/83/50/71/562835071.db2.gz XTIYAPBWPWJQGE-WJOKGBTCSA-N 0 0 581.535 3.389 1 30 KGEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2 ZINC000143506682 562835076 /nfs/dbraw/zinc/83/50/76/562835076.db2.gz CSONHTMNMXKJEM-WJOKGBTCSA-N 0 0 552.587 3.294 1 30 KGEFRN N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4Br)CC3)nc2c1 ZINC000144241066 562835977 /nfs/dbraw/zinc/83/59/77/562835977.db2.gz XYDPBAAWYASQLN-UHFFFAOYSA-N 0 0 513.421 3.349 1 30 KGEFRN Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(C(=O)OCc4ccccc4)CC3)cc2)c2ccccc2n1 ZINC000144306569 562836094 /nfs/dbraw/zinc/83/60/94/562836094.db2.gz WYQFYOPMZXRDFX-PMERELPUSA-N 0 0 633.727 3.229 1 30 KGEFRN N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)nc2c1 ZINC000144324198 562836159 /nfs/dbraw/zinc/83/61/59/562836159.db2.gz LQEZMVFSDGTNLK-UHFFFAOYSA-N 0 0 518.521 3.485 1 30 KGEFRN N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)nc2c1 ZINC000144499463 562836276 /nfs/dbraw/zinc/83/62/76/562836276.db2.gz RZHYWSHBHRHWHA-UHFFFAOYSA-N 0 0 519.450 3.411 1 30 KGEFRN O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCCO3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144976841 562836717 /nfs/dbraw/zinc/83/67/17/562836717.db2.gz LJIATWAHSPLYAA-OAQYLSRUSA-N 0 0 530.531 3.457 1 30 KGEFRN O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCOC3)c2c1)c1cccn([C@@H](CO)c2ccc(F)c(F)c2)c1=O ZINC000144977554 562836724 /nfs/dbraw/zinc/83/67/24/562836724.db2.gz LNGINPZNKTYPAA-PIKZIKFNSA-N 0 0 559.569 3.453 1 30 KGEFRN O=C(NCC#Cc1ccc2nccc(OC[C@H]3CCOC3)c2c1)c1cccn([C@@H](CO)c2ccc(F)c(F)c2)c1=O ZINC000144977768 562836751 /nfs/dbraw/zinc/83/67/51/562836751.db2.gz LNGINPZNKTYPAA-KMRXNPHXSA-N 0 0 559.569 3.453 1 30 KGEFRN O=C(NCC#Cc1ccc2ncnc(NC[C@@H](O)c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000144980872 562836817 /nfs/dbraw/zinc/83/68/17/562836817.db2.gz FEXNQHVCKJIZSY-MUUNZHRXSA-N 0 0 566.568 3.440 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN([C@@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269414 562840803 /nfs/dbraw/zinc/84/08/03/562840803.db2.gz LUEQFYIKOIQERT-IBGZPJMESA-N 0 0 502.594 3.015 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN([C@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269621 562840798 /nfs/dbraw/zinc/84/07/98/562840798.db2.gz LUEQFYIKOIQERT-LJQANCHMSA-N 0 0 502.594 3.015 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C[C@@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148423326 562841260 /nfs/dbraw/zinc/84/12/60/562841260.db2.gz DTIVUYHHUOLVNC-QGZVFWFLSA-N 0 0 523.012 3.014 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C[C@H](C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148423572 562841248 /nfs/dbraw/zinc/84/12/48/562841248.db2.gz DTIVUYHHUOLVNC-KRWDZBQOSA-N 0 0 523.012 3.014 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cc(C)no4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148499713 562841483 /nfs/dbraw/zinc/84/14/83/562841483.db2.gz MRDBTEMVACILBF-UHFFFAOYSA-N 0 0 525.588 3.477 1 30 KGEFRN CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 ZINC000148517444 562841455 /nfs/dbraw/zinc/84/14/55/562841455.db2.gz YRVMYEQYKSXBEF-UHFFFAOYSA-N 0 0 502.550 3.136 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148523486 562841447 /nfs/dbraw/zinc/84/14/47/562841447.db2.gz BAVZYDJZUOOMCG-UHFFFAOYSA-N 0 0 526.641 3.028 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148527850 562841480 /nfs/dbraw/zinc/84/14/80/562841480.db2.gz XUWBZTNMKJYVRD-UHFFFAOYSA-N 0 0 510.642 3.328 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148608222 562841521 /nfs/dbraw/zinc/84/15/21/562841521.db2.gz INVXZIIHCKLVCZ-UHFFFAOYSA-N 0 0 532.595 3.298 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148619276 562841585 /nfs/dbraw/zinc/84/15/85/562841585.db2.gz FORRJTNZMAPPFV-UHFFFAOYSA-N 0 0 506.557 3.115 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148628995 562841577 /nfs/dbraw/zinc/84/15/77/562841577.db2.gz VKXNDXBNSBBHDD-UHFFFAOYSA-N 0 0 510.520 3.369 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148636917 562841604 /nfs/dbraw/zinc/84/16/04/562841604.db2.gz VLGFLFLDANVHKG-UHFFFAOYSA-N 0 0 514.605 3.159 1 30 KGEFRN CCc1ncnc(-c2cc(Cl)c(C(=O)N3CCN(C=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148663561 562841626 /nfs/dbraw/zinc/84/16/26/562841626.db2.gz SNLHGGOPHNPRSL-UHFFFAOYSA-N 0 0 509.397 3.304 1 30 KGEFRN CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)cn1 ZINC000148676609 562841639 /nfs/dbraw/zinc/84/16/39/562841639.db2.gz ISVITAOPPNXOER-UHFFFAOYSA-N 0 0 578.714 3.264 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685019 562841614 /nfs/dbraw/zinc/84/16/14/562841614.db2.gz JMOLMCBABVAYTF-RPBOFIJWSA-N 0 0 532.595 3.032 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685226 562841629 /nfs/dbraw/zinc/84/16/29/562841629.db2.gz JMOLMCBABVAYTF-DQEYMECFSA-N 0 0 532.595 3.032 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685436 562841609 /nfs/dbraw/zinc/84/16/09/562841609.db2.gz JMOLMCBABVAYTF-JWQCQUIFSA-N 0 0 532.595 3.032 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN([C@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685631 562841669 /nfs/dbraw/zinc/84/16/69/562841669.db2.gz JMOLMCBABVAYTF-LOSJGSFVSA-N 0 0 532.595 3.032 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ncon4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148710906 562841681 /nfs/dbraw/zinc/84/16/81/562841681.db2.gz NDNACJXZRUEIIA-UHFFFAOYSA-N 0 0 529.004 3.077 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148717023 562841692 /nfs/dbraw/zinc/84/16/92/562841692.db2.gz DPJBHUNXNGXHKX-UHFFFAOYSA-N 0 0 534.611 3.349 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148805314 562841849 /nfs/dbraw/zinc/84/18/49/562841849.db2.gz RJMWFNLXDHWORV-QHCPKHFHSA-N 0 0 528.632 3.467 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C ZINC000148805555 562841868 /nfs/dbraw/zinc/84/18/68/562841868.db2.gz RJMWFNLXDHWORV-HSZRJFAPSA-N 0 0 528.632 3.467 1 30 KGEFRN CCOC(=O)N1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 ZINC000148821429 562841854 /nfs/dbraw/zinc/84/18/54/562841854.db2.gz YGJOUUAGDJOIRP-UHFFFAOYSA-N 0 0 514.586 3.006 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148838888 562841887 /nfs/dbraw/zinc/84/18/87/562841887.db2.gz JZODXFVKLGMGKU-UHFFFAOYSA-N 0 0 524.547 3.412 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC[NH+](C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148873848 562841928 /nfs/dbraw/zinc/84/19/28/562841928.db2.gz WEJJSFQXOHGWBL-UHFFFAOYSA-N 0 0 527.648 3.074 1 30 KGEFRN CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148875550 562841891 /nfs/dbraw/zinc/84/18/91/562841891.db2.gz DOXIAEMKVAGAES-UHFFFAOYSA-N 0 0 585.105 3.068 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148953649 562841993 /nfs/dbraw/zinc/84/19/93/562841993.db2.gz AGNNECORVWYOSN-QFIPXVFZSA-N 0 0 514.605 3.159 1 30 KGEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148953872 562842038 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