smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)c5cccs5)CN4C(=O)[C@H]32)c1 ZINC000003839343 194362492 /nfs/dbraw/zinc/36/24/92/194362492.db2.gz NJYQJVZMORDNTK-BOLBYERCSA-N 0 0 466.563 1.477 10 0 JDAERN O=C(Cc1cccs1)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCCCC4)CN3C(=O)[C@H]21 ZINC000003839308 194362570 /nfs/dbraw/zinc/36/25/70/194362570.db2.gz ANKXEIMBEZGBFR-BOLBYERCSA-N 0 0 458.584 1.056 10 0 biogenic JDAERN O=C1N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C[C@@H]12 ZINC000003841136 194363314 /nfs/dbraw/zinc/36/33/14/194363314.db2.gz QHAKLFQSYBSLKA-WDSOQIARSA-N 0 0 465.934 1.858 10 0 biogenic JDAERN C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)OCc1ccccc1 ZINC000004101881 194377888 /nfs/dbraw/zinc/37/78/88/194377888.db2.gz WSENEVDQXCUGGQ-DUXKGJEZSA-N 0 0 483.521 1.123 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020609242 195182350 /nfs/dbraw/zinc/18/23/50/195182350.db2.gz OOLBDVQIMGQVGN-QHCPKHFHSA-N 0 0 458.467 1.433 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609236 195182353 /nfs/dbraw/zinc/18/23/53/195182353.db2.gz HZCXZRZWZQPACI-DEOSSOPVSA-N 0 0 472.494 1.823 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)Oc1c2c(=O)oc2ccccc12 ZINC000020609283 195182495 /nfs/dbraw/zinc/18/24/95/195182495.db2.gz AGMSSMUEDFDMOA-RUZDIDTESA-N 0 0 476.441 1.725 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)Oc1c2c(=O)oc2ccccc12 ZINC000020609282 195182515 /nfs/dbraw/zinc/18/25/15/195182515.db2.gz AGMSSMUEDFDMOA-VWLOTQADSA-N 0 0 476.441 1.725 10 0 JDAERN CCCn1c2nn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)n2c2ccccc2c1=O ZINC000064580672 195445039 /nfs/dbraw/zinc/44/50/39/195445039.db2.gz BJAVCZAMKDBHIL-UHFFFAOYSA-N 0 0 464.501 1.709 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291951 519733738 /nfs/dbraw/zinc/73/37/38/519733738.db2.gz RJQRSPWKYPXGRC-UHFFFAOYSA-N 0 0 476.537 1.290 10 0 JDAERN CC(C)n1c2nn(CC(=O)NC(C)(C)C)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000035481477 519930055 /nfs/dbraw/zinc/93/00/55/519930055.db2.gz AWNZETKLVNWWHL-UHFFFAOYSA-N 0 0 468.558 1.979 10 0 JDAERN CCN1C(=O)c2c(C(=O)NCc3cccnc3)ncn2C[C@@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953551 521537078 /nfs/dbraw/zinc/53/70/78/521537078.db2.gz PMBFYBCPJCTDMY-VWLOTQADSA-N 0 0 476.537 1.768 10 0 JDAERN CCS(=O)(=O)Nc1ccc(N2CCC([N@H+](C)CCCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000033253630 521684808 /nfs/dbraw/zinc/68/48/08/521684808.db2.gz DFULLVBQGZTUQQ-UHFFFAOYSA-N 0 0 468.620 1.769 10 0 JDAERN COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCCN1C(C)=O)CC2 ZINC000014995050 521776884 /nfs/dbraw/zinc/77/68/84/521776884.db2.gz IJBUBJJJWTZPHW-IBGZPJMESA-N 0 0 487.578 1.714 10 0 JDAERN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)[C@@H](C)Oc1ccccc1)CC2 ZINC000014977252 522016528 /nfs/dbraw/zinc/01/65/28/522016528.db2.gz NIBVGAWDFLBUPD-QGZVFWFLSA-N 0 0 471.579 1.898 10 0 JDAERN COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H]([C@H](C)OCc4ccccc4)NC(=O)[C@H]3C2)c1 ZINC000004260165 522194224 /nfs/dbraw/zinc/19/42/24/522194224.db2.gz OYPZBJQMOXCMFB-DQLDELGASA-N 0 0 465.506 1.230 10 0 biogenic JDAERN COc1ccc(-n2c(N)c(NC(=O)c3cccc(OC(C)=O)c3OC(C)=O)c(=O)n(C)c2=O)cc1 ZINC000039125215 523318963 /nfs/dbraw/zinc/31/89/63/523318963.db2.gz UXMKIWNIMCGMCF-UHFFFAOYSA-N 0 0 482.449 1.230 10 0 JDAERN COCCCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033292150 523330976 /nfs/dbraw/zinc/33/09/76/523330976.db2.gz YNWVDSACRBXKLW-UHFFFAOYSA-N 0 0 460.560 1.204 10 0 JDAERN COCCCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NCC(C)C ZINC000033292177 523331534 /nfs/dbraw/zinc/33/15/34/523331534.db2.gz PDFBTDVOSOOAMU-UHFFFAOYSA-N 0 0 474.587 1.451 10 0 JDAERN COCCN1C(=O)C[C@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccccc2Cl)C1=O ZINC000014886306 523800154 /nfs/dbraw/zinc/80/01/54/523800154.db2.gz QDPQVMUICFYLIY-XMMPIXPASA-N 0 0 475.973 1.987 10 0 JDAERN COCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211412 523910298 /nfs/dbraw/zinc/91/02/98/523910298.db2.gz OPNCJUMCDQENRG-QFIPXVFZSA-N 0 0 485.512 1.968 10 0 JDAERN Cc1cccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NC(C)C)c1 ZINC000033291914 524611230 /nfs/dbraw/zinc/61/12/30/524611230.db2.gz KEKAPGLKEHYGNR-UHFFFAOYSA-N 0 0 462.510 1.673 10 0 JDAERN COc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000012406291 524983682 /nfs/dbraw/zinc/98/36/82/524983682.db2.gz RPHXBVOPPUTUES-XIYVOTBMSA-N 0 0 454.428 1.157 10 0 JDAERN Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)/N=c3\sccn3CC(N)=O)cc2)cc1 ZINC000012486577 525064425 /nfs/dbraw/zinc/06/44/25/525064425.db2.gz ZBTYRLKRNJXFIM-GFMRDNFCSA-N 0 0 459.553 1.684 10 0 JDAERN Cc1ccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)cc1 ZINC000008624565 525165792 /nfs/dbraw/zinc/16/57/92/525165792.db2.gz BPETXMHJGYCXFC-SGKWCMOWSA-N 0 0 468.554 1.345 10 0 biogenic JDAERN C[C@H](C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1)N1CCOCC1 ZINC000014535708 525999505 /nfs/dbraw/zinc/99/95/05/525999505.db2.gz HIEWTKWZFCYKGE-OAQYLSRUSA-N 0 0 495.624 1.594 10 0 JDAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCN1CCOCC1 ZINC000020378190 526665765 /nfs/dbraw/zinc/66/57/65/526665765.db2.gz NKTQVRYNUXMELP-UHFFFAOYSA-N 0 0 474.565 1.668 10 0 JDAERN NC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1 ZINC000020457387 526854244 /nfs/dbraw/zinc/85/42/44/526854244.db2.gz JDMGLWFSEOEQDC-HNRFISLBSA-N 0 0 469.284 1.918 10 0 JDAERN O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC1CCCCC1 ZINC000006137838 527028951 /nfs/dbraw/zinc/02/89/51/527028951.db2.gz OMGASQPXJYKRLF-VQTJNVASSA-N 0 0 470.574 1.642 10 0 biogenic JDAERN Cn1c2nnc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)n2c2ccccc2c1=O ZINC000022749764 527127135 /nfs/dbraw/zinc/12/71/35/527127135.db2.gz BSIUCZISXZAQAH-UHFFFAOYSA-N 0 0 464.511 1.524 10 0 JDAERN O=C(Cc1ccsc1)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 ZINC000019740999 527317699 /nfs/dbraw/zinc/31/76/99/527317699.db2.gz JZRNOQFKMYKCPK-UHFFFAOYSA-N 0 0 451.552 1.988 10 0 JDAERN NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000004552287 554478631 /nfs/dbraw/zinc/47/86/31/554478631.db2.gz WXFGBDSANLKBFN-UXHICEINSA-N 0 0 451.483 1.166 10 0 JDAERN CN(C)c1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]2C(=O)N[C@H]2CCCNC2=O)cc1 ZINC000005397336 554489956 /nfs/dbraw/zinc/48/99/56/554489956.db2.gz XFCPYCMLPOZDOD-VXKWHMMOSA-N 0 0 495.555 1.253 10 0 biogenic JDAERN CCOC(=O)[C@@H]1C(c2cccnc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F ZINC000013468660 555402157 /nfs/dbraw/zinc/40/21/57/555402157.db2.gz NZHDQEHUXBPSTB-UGTXJPTRSA-N 0 0 474.354 1.629 10 0 JDAERN O=c1cc(Cn2c3ccccc3c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)nc2ccccn12 ZINC000009616273 555453614 /nfs/dbraw/zinc/45/36/14/555453614.db2.gz FEBWTKFHXHWCPA-UHFFFAOYSA-N 0 0 454.442 1.996 10 0 JDAERN O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020116629 555654246 /nfs/dbraw/zinc/65/42/46/555654246.db2.gz JGGMCPVYKPEFCX-UHFFFAOYSA-N 0 0 456.524 1.605 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OC ZINC000020167504 555677764 /nfs/dbraw/zinc/67/77/64/555677764.db2.gz UGEZOHWVCOAHFZ-HSZRJFAPSA-N 0 0 469.450 1.309 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OCC ZINC000020167508 555678021 /nfs/dbraw/zinc/67/80/21/555678021.db2.gz LEKPHUNUWBYBKE-DEOSSOPVSA-N 0 0 483.477 1.699 10 0 JDAERN COC(=O)CN1c2ccccc2[C@]2(C(=O)Oc3c2c(=O)oc2ccccc32)C(C(=O)OC)=C1N ZINC000020220536 555716829 /nfs/dbraw/zinc/71/68/29/555716829.db2.gz BPISYTUAIAWSDA-XMMPIXPASA-N 0 0 462.414 1.334 10 0 JDAERN COC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@H](c1ccccc1F)SC=2C(N)=O ZINC000020220573 555717122 /nfs/dbraw/zinc/71/71/22/555717122.db2.gz VBYSDIVINYZNGM-QHSLDKKCSA-N 0 0 469.469 1.686 10 0 JDAERN COC(=O)CN1c2ccccc2[C@]2(C(=O)OC(C)=C2C(=O)OC(C)(C)C)C(C(=O)OC)=C1N ZINC000020569092 555822867 /nfs/dbraw/zinc/82/28/67/555822867.db2.gz VFSGFHRWEQPLEI-HSZRJFAPSA-N 0 0 458.467 1.433 10 0 JDAERN COC(=O)CN1c2ccccc2[C@@]2(C(=O)OC(C)=C2C(=O)OC(C)(C)C)C(C(=O)OC)=C1N ZINC000020569093 555822882 /nfs/dbraw/zinc/82/28/82/555822882.db2.gz VFSGFHRWEQPLEI-QHCPKHFHSA-N 0 0 458.467 1.433 10 0 JDAERN COCCOC(=O)C1=C(C)OC(=O)[C@]12c1cc(Br)ccc1NC(N)=C2C(=O)OC ZINC000020569002 555822908 /nfs/dbraw/zinc/82/29/08/555822908.db2.gz BTLGBVIOQBAGKB-LJQANCHMSA-N 0 0 467.272 1.476 10 0 JDAERN COCCN1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011838652 555831872 /nfs/dbraw/zinc/83/18/72/555831872.db2.gz AYDVBSWRNHRDBI-DEOSSOPVSA-N 0 0 450.583 1.835 10 0 JDAERN Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 ZINC000012099265 555906781 /nfs/dbraw/zinc/90/67/81/555906781.db2.gz FDUKVPOTDHSDFG-UHFFFAOYSA-N 0 0 462.547 1.973 10 0 JDAERN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 ZINC000008901340 562955325 /nfs/dbraw/zinc/95/53/25/562955325.db2.gz AZEWCXSZOKFQAQ-UHFFFAOYSA-N 0 0 464.511 1.450 10 0 JDAERN Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 ZINC000009441945 562956201 /nfs/dbraw/zinc/95/62/01/562956201.db2.gz ODKBVBQMMNLZAQ-UHFFFAOYSA-N 0 0 457.965 1.911 10 0 JDAERN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1)NC1N=NC(=S)S1 ZINC000013796993 562993304 /nfs/dbraw/zinc/99/33/04/562993304.db2.gz HRPDZLPODXSSSP-HNNXBMFYSA-N 0 0 470.584 1.698 10 0 JDAERN COC(=O)C1=C(N)Oc2c(=O)cc(CO)oc2[C@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000040569549 563146297 /nfs/dbraw/zinc/14/62/97/563146297.db2.gz RXFIWWQCTKBFEZ-VWLOTQADSA-N 0 0 460.442 1.701 10 0 JDAERN Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc([C@@](C)(NCC(=O)[O-])C(=O)N3CCCC3)ccc21 ZINC000064527030 569618295 /nfs/dbraw/zinc/61/82/95/569618295.db2.gz MAOALPSHCIBFJZ-RUZDIDTESA-N 0 0 477.569 1.981 10 0 in-man JDAERN Cn1nc(C(=O)N2CCC[C@H](C(=O)NC3CC3)C2)c2c1CCN(C(=O)Cc1cccc(F)c1)C2 ZINC000064565725 569619172 /nfs/dbraw/zinc/61/91/72/569619172.db2.gz OEGLMBXRNGMREF-KRWDZBQOSA-N 0 0 467.545 1.817 10 0 JDAERN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000035361648 569682158 /nfs/dbraw/zinc/68/21/58/569682158.db2.gz ONWMGRPPRWWMIW-OAHLLOKOSA-N 0 0 476.624 1.810 10 0 JDAERN CC(C)C[C@@H](C(=O)NN1CCOCC1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000035964843 569738289 /nfs/dbraw/zinc/73/82/89/569738289.db2.gz XSSCYLMIGJJWNM-FXAWDEMLSA-N 0 0 475.977 1.911 10 0 JDAERN CC(=O)C(CCCCCCCC(C(C)=O)=c1[nH]c2nnc(N)n2c1=O)=c1[nH]c2nnc(N)n2c1=O ZINC000048548053 569846496 /nfs/dbraw/zinc/84/64/96/569846496.db2.gz BETKRHCAKNDXCS-STQMWFEESA-N 0 0 482.505 1.328 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2C=Cc2ccccc21)[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000044019625 717129353 /nfs/dbraw/zinc/12/93/53/717129353.db2.gz DJRZMHSVTCVTFB-VAFBSOEGSA-O 0 0 452.527 1.961 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O ZINC000108474277 717147784 /nfs/dbraw/zinc/14/77/84/717147784.db2.gz WXMXRAPAGYPAJI-MBWGTIHESA-O 0 0 454.543 1.576 10 0 JDAERN O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000003055137 194220347 /nfs/dbraw/zinc/22/03/47/194220347.db2.gz QLYOYPPVBLKUSU-UHFFFAOYSA-N 0 0 456.996 1.278 10 0 JDAERN COc1cc(C(Nc2ccc(S(N)(=O)=O)cc2)Nc2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000003604324 194340681 /nfs/dbraw/zinc/34/06/81/194340681.db2.gz XMLCDJOGFNNCSF-UHFFFAOYSA-N 0 0 478.552 1.918 10 0 in-man JDAERN O=C(c1cnccn1)N1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@@H]2C1 ZINC000004236041 194385410 /nfs/dbraw/zinc/38/54/10/194385410.db2.gz ZPHGHMYNVDOXAY-IBGZPJMESA-N 0 0 457.446 1.791 10 0 biogenic JDAERN CC(C)NS(=O)(=O)c1cn(CC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NC(C)C ZINC000009266010 194648589 /nfs/dbraw/zinc/64/85/89/194648589.db2.gz BMWQDYROZHYXCE-UHFFFAOYSA-N 0 0 468.601 1.451 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2[C@@H]1c1ccccc1F ZINC000020609536 195182681 /nfs/dbraw/zinc/18/26/81/195182681.db2.gz YIWFZEWXHWRSLZ-ABPVARSCSA-N 0 0 465.412 1.967 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3cccc(OC)c3)n2-c2oc(N)nc2[C@H]1c1cccc(OC)c1 ZINC000020609529 195182798 /nfs/dbraw/zinc/18/27/98/195182798.db2.gz NLTNCMUCHVKEIB-GQEMFKIVSA-N 0 0 489.484 1.706 10 0 JDAERN COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(OC)c1 ZINC000020762130 195218288 /nfs/dbraw/zinc/21/82/88/195218288.db2.gz QODDLYCCVCDQTB-UHFFFAOYSA-N 0 0 469.903 1.947 10 0 JDAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCc1c(C)noc1C)N2C(C)=O ZINC000021023668 195268409 /nfs/dbraw/zinc/26/84/09/195268409.db2.gz UQNLYVMFLLOJLJ-NRFANRHFSA-N 0 0 462.572 1.958 10 0 JDAERN Cn1nc(C(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c2c1CCN(C(=O)Cc1cccc(F)c1)C2 ZINC000064565726 195441755 /nfs/dbraw/zinc/44/17/55/195441755.db2.gz OEGLMBXRNGMREF-QGZVFWFLSA-N 0 0 467.545 1.817 10 0 JDAERN CC(C)Cn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481439 519488602 /nfs/dbraw/zinc/48/86/02/519488602.db2.gz DUPNLQXOSZQWHQ-UHFFFAOYSA-N 0 0 468.558 1.664 10 0 JDAERN CC(C)Cn1c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)n2c2ccccc2c1=O ZINC000035479946 519489018 /nfs/dbraw/zinc/48/90/18/519489018.db2.gz XYOSQNKXDHUHDJ-UHFFFAOYSA-N 0 0 478.528 1.955 10 0 JDAERN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccc2ccccc2c1 ZINC000008834001 519691174 /nfs/dbraw/zinc/69/11/74/519691174.db2.gz CHHFGHQMWZQINE-MRKXFKPJSA-N 0 0 473.478 1.875 10 0 JDAERN CC(C)CCn1c2nn(CC(=O)NC(C)(C)C)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481451 519700653 /nfs/dbraw/zinc/70/06/53/519700653.db2.gz JOBRCULVQXOQIW-UHFFFAOYSA-N 0 0 470.574 1.910 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000033291978 519704053 /nfs/dbraw/zinc/70/40/53/519704053.db2.gz IYWZKHGXPYUHNX-UHFFFAOYSA-N 0 0 474.949 1.438 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c2ccccc2c1=O ZINC000033291912 519704497 /nfs/dbraw/zinc/70/44/97/519704497.db2.gz PVEYMKPAMDAESB-UHFFFAOYSA-N 0 0 466.473 1.503 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2ccccc2c1=O ZINC000033291973 519733587 /nfs/dbraw/zinc/73/35/87/519733587.db2.gz FKGLLNBZHOTTCG-UHFFFAOYSA-N 0 0 480.500 1.751 10 0 JDAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC(C)C)nc1n(CC(C)C)c2=O ZINC000035481447 519741838 /nfs/dbraw/zinc/74/18/38/519741838.db2.gz WVMWIJPHMWJUEN-UHFFFAOYSA-N 0 0 456.547 1.377 10 0 JDAERN CC(=O)Oc1ccc(C(=O)Nc2c(N)n(-c3ccc(C)cc3)c(=O)n(C)c2=O)cc1OC(C)=O ZINC000039125232 519758679 /nfs/dbraw/zinc/75/86/79/519758679.db2.gz WALDLSNQZHSRQZ-UHFFFAOYSA-N 0 0 466.450 1.530 10 0 JDAERN CCCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481427 521640300 /nfs/dbraw/zinc/64/03/00/521640300.db2.gz PAMAOZPEEGOIME-UHFFFAOYSA-N 0 0 454.531 1.418 10 0 JDAERN CCCn1c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)n2c2ccccc2c1=O ZINC000035479930 521640719 /nfs/dbraw/zinc/64/07/19/521640719.db2.gz MRUUXZMQNJHKJU-UHFFFAOYSA-N 0 0 464.501 1.709 10 0 JDAERN COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cc1c(C)noc1C)CC2 ZINC000014994040 521780825 /nfs/dbraw/zinc/78/08/25/521780825.db2.gz HXOQVBQRWKQZTJ-UHFFFAOYSA-N 0 0 466.494 1.841 10 0 JDAERN CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2 ZINC000021810459 522493940 /nfs/dbraw/zinc/49/39/40/522493940.db2.gz ZAFBDSJATUBTOU-SFHVURJKSA-N 0 0 456.524 1.183 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(OC)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(OC)cc1 ZINC000020247933 522901302 /nfs/dbraw/zinc/90/13/02/522901302.db2.gz UTKXPQJJSKSQSG-XCMFGDQWSA-N 0 0 475.457 1.316 10 0 JDAERN CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c(C)n1 ZINC000033405708 523310265 /nfs/dbraw/zinc/31/02/65/523310265.db2.gz QRBNYXFCIQLYBO-ZMUHTPIZSA-N 0 0 452.536 1.942 10 0 JDAERN CN(Cc1cn(C[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1)Cc1ccccc1 ZINC000008624501 523491846 /nfs/dbraw/zinc/49/18/46/523491846.db2.gz NGSFITCHVIRHOR-SGKWCMOWSA-N 0 0 451.527 1.428 10 0 biogenic JDAERN COC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O ZINC000044699129 523551830 /nfs/dbraw/zinc/55/18/30/523551830.db2.gz NSTACECEWGGFLK-IPIPSWHMSA-N 0 0 487.549 1.957 10 0 in-vitro JDAERN COc1ccc(CN2CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)c(OC)c1OC ZINC000033085829 524030832 /nfs/dbraw/zinc/03/08/32/524030832.db2.gz NHPBCFKYQBTEDM-UHFFFAOYSA-N 0 0 452.511 1.917 10 0 JDAERN COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc54)CC3)c21 ZINC000033819707 524889492 /nfs/dbraw/zinc/88/94/92/524889492.db2.gz NEAIUHJKJZUNDT-UHFFFAOYSA-N 0 0 497.519 1.935 10 0 JDAERN COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)CN3CCOC3=O)C2)c1 ZINC000014539795 526057404 /nfs/dbraw/zinc/05/74/04/526057404.db2.gz RGDQBLHWHWRAMS-OAQYLSRUSA-N 0 0 468.510 1.299 10 0 JDAERN COc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccc5nonc54)C3)CC2)c1 ZINC000004794284 526149797 /nfs/dbraw/zinc/14/97/97/526149797.db2.gz PLKVXHOGZGPPGS-KRWDZBQOSA-N 0 0 485.566 1.981 10 0 JDAERN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc5nonc54)C3)CC2)c1 ZINC000004794281 526150552 /nfs/dbraw/zinc/15/05/52/526150552.db2.gz PLKVXHOGZGPPGS-QGZVFWFLSA-N 0 0 485.566 1.981 10 0 JDAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCN1CCOCC1 ZINC000020378182 526665456 /nfs/dbraw/zinc/66/54/56/526665456.db2.gz BBWMKRBCLWSYIX-UHFFFAOYSA-N 0 0 478.528 1.613 10 0 JDAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCN1CCOCC1 ZINC000020378160 526665677 /nfs/dbraw/zinc/66/56/77/526665677.db2.gz KFRFAENQRWJSBB-UHFFFAOYSA-N 0 0 460.538 1.474 10 0 JDAERN NC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1 ZINC000020457385 526854266 /nfs/dbraw/zinc/85/42/66/526854266.db2.gz JDMGLWFSEOEQDC-AAWPKVBNSA-N 0 0 469.284 1.918 10 0 JDAERN Cn1c2nnc(CN3CCC(NS(=O)(=O)c4ccccc4)CC3)n2c2ccccc2c1=O ZINC000025047451 527126806 /nfs/dbraw/zinc/12/68/06/527126806.db2.gz NUXWEFIWJKIDSF-UHFFFAOYSA-N 0 0 452.540 1.524 10 0 JDAERN O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000020510967 527158288 /nfs/dbraw/zinc/15/82/88/527158288.db2.gz YCOHGOUHGSXINW-GFCCVEGCSA-N 0 0 450.330 1.816 10 0 JDAERN Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 ZINC000014975218 527318127 /nfs/dbraw/zinc/31/81/27/527318127.db2.gz WIWQNAANDZCMNT-LJQANCHMSA-N 0 0 485.610 1.187 10 0 JDAERN O=C(NCCCN1CCOCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256033 527670718 /nfs/dbraw/zinc/67/07/18/527670718.db2.gz SYROAEMOMLXJAG-HSZRJFAPSA-N 0 0 460.594 1.981 10 0 JDAERN CCOC(=O)N1CCN(C(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N(CC)CC)cc32)CC1 ZINC000008812522 554693980 /nfs/dbraw/zinc/69/39/80/554693980.db2.gz KHMDZVOPIGRRLI-UHFFFAOYSA-N 0 0 498.627 1.457 10 0 JDAERN CCn1c2c(ccn2CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)n(CC)c1=O ZINC000013353324 555381582 /nfs/dbraw/zinc/38/15/82/555381582.db2.gz NETZBLLJAJLNFH-UHFFFAOYSA-N 0 0 467.526 1.078 10 0 JDAERN CCOC(=O)[C@@H]1C(c2cccnc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013468657 555402233 /nfs/dbraw/zinc/40/22/33/555402233.db2.gz NZHDQEHUXBPSTB-KIHTWRGISA-N 0 0 474.354 1.629 10 0 JDAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCOCC3)c21 ZINC000020114099 555651825 /nfs/dbraw/zinc/65/18/25/555651825.db2.gz WDSATNIDWGJUBZ-UHFFFAOYSA-N 0 0 472.405 1.749 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OCC ZINC000020167506 555677701 /nfs/dbraw/zinc/67/77/01/555677701.db2.gz LEKPHUNUWBYBKE-XMMPIXPASA-N 0 0 483.477 1.699 10 0 JDAERN COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OCc1ccccc1 ZINC000020220489 555716792 /nfs/dbraw/zinc/71/67/92/555716792.db2.gz XDGBGIBEDNXTPD-RUZDIDTESA-N 0 0 478.457 1.811 10 0 JDAERN COCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC(C)=C2C(=O)OC ZINC000020569006 555822931 /nfs/dbraw/zinc/82/29/31/555822931.db2.gz FWIZPGKSBNTYSM-IBGZPJMESA-N 0 0 467.272 1.476 10 0 JDAERN COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011838654 555831891 /nfs/dbraw/zinc/83/18/91/555831891.db2.gz AYDVBSWRNHRDBI-XMMPIXPASA-N 0 0 450.583 1.835 10 0 JDAERN COC(=O)[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000022063745 555868259 /nfs/dbraw/zinc/86/82/59/555868259.db2.gz RFMOIPHVGPMCMF-RLAOKGOQSA-N 0 0 488.530 1.787 10 0 in-vitro JDAERN Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccc(F)cc2)cc1 ZINC000015868922 556047116 /nfs/dbraw/zinc/04/71/16/556047116.db2.gz UTTDPPWLZWWAAA-UHFFFAOYSA-N 0 0 455.577 1.560 10 0 JDAERN CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000024543352 556135463 /nfs/dbraw/zinc/13/54/63/556135463.db2.gz YXDJJRKNHFVUPP-OBKDMQGPSA-N 0 0 480.495 1.738 10 0 JDAERN CC(=O)OC[C@H]1O[C@H](Sc2nc3ccccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000024543356 556135536 /nfs/dbraw/zinc/13/55/36/556135536.db2.gz YXDJJRKNHFVUPP-OUUBHVDSSA-N 0 0 480.495 1.738 10 0 JDAERN CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1 ZINC000010187036 562957116 /nfs/dbraw/zinc/95/71/16/562957116.db2.gz KXIPIDDKHRDHNS-ZDUSSCGKSA-N 0 0 482.609 1.605 10 0 JDAERN CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000013150504 562961785 /nfs/dbraw/zinc/96/17/85/562961785.db2.gz XLFAEOKBRXPNBY-NRFANRHFSA-N 0 0 451.506 1.634 10 0 JDAERN Cc1ccn([N-]S(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000029040402 563091438 /nfs/dbraw/zinc/09/14/38/563091438.db2.gz WADXKPCYWYBIBN-UHFFFAOYSA-N 0 0 453.524 1.232 10 0 JDAERN C1CN1P1(N2CC2)=N[P@](N2CC2)(N2CCOCC2)=N[P@@](N2CC2)(N2CCOCC2)=N1 ZINC000043664176 563170901 /nfs/dbraw/zinc/17/09/01/563170901.db2.gz XIJWTPCVDLXZPZ-KYJUHHDHSA-N 0 0 475.415 1.765 10 0 JDAERN CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC ZINC000033999788 569639451 /nfs/dbraw/zinc/63/94/51/569639451.db2.gz FXRJPQKYPCUCSK-HJOKKXOHSA-N 0 0 460.476 1.583 10 0 JDAERN CC(C)(C)C(=O)OCOC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C ZINC000034967245 569673728 /nfs/dbraw/zinc/67/37/28/569673728.db2.gz ZEMIJUDPLILVNQ-ATNYBXOESA-N 0 0 463.556 1.324 10 0 in-vitro JDAERN COCC(=O)N1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N2CC[C@@H](O)C2)C(=O)C1 ZINC000077267313 569705161 /nfs/dbraw/zinc/70/51/61/569705161.db2.gz UVMIFEUZDYLXTQ-JAXLGGSGSA-N 0 0 487.597 1.282 10 0 JDAERN COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302204 569705752 /nfs/dbraw/zinc/70/57/52/569705752.db2.gz XQXURBAYRULXDR-RQKICWOHSA-N 0 0 479.526 1.011 10 0 in-vitro JDAERN CCCc1nn(C)c2c1nc(-c1cc([S@](=O)(=S)N3CCN(C)CC3)ccc1OCC)[nH]c2=O ZINC000100074023 569752408 /nfs/dbraw/zinc/75/24/08/569752408.db2.gz QGBWGKSWMAWBJY-XIFFEERXSA-N 0 0 490.655 1.942 10 0 JDAERN C[C@H](O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O ZINC000239174526 570049328 /nfs/dbraw/zinc/04/93/28/570049328.db2.gz QEKXMODXZICJEL-JWNTYJGQSA-N 0 0 528.606 1.169 10 0 JDAERN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1OCCC(=O)OCc1ccccc1 ZINC000245189365 570054649 /nfs/dbraw/zinc/05/46/49/570054649.db2.gz BATNZHHEGLUNGT-WRUQEBNYSA-N 0 0 473.522 1.305 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2C=Cc2ccccc21)[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O ZINC000035643623 717125386 /nfs/dbraw/zinc/12/53/86/717125386.db2.gz DJRZMHSVTCVTFB-LFCBLZOASA-O 0 0 452.527 1.961 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2C=Cc2ccccc21)[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O ZINC000105852439 717147587 /nfs/dbraw/zinc/14/75/87/717147587.db2.gz DJRZMHSVTCVTFB-QVXKZJQXSA-O 0 0 452.527 1.961 10 0 JDAERN COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H]3C2)c1 ZINC000004260187 291457998 /nfs/dbraw/zinc/45/79/98/291457998.db2.gz HBMRCXQKOFHWJQ-LEWJYISDSA-N 0 0 460.490 1.349 10 0 JDAERN Cc1ccc(Cn2c(SCC(=O)NC[C@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000001340239 194097725 /nfs/dbraw/zinc/09/77/25/194097725.db2.gz FBNYYXQLVDTDHZ-MRXNPFEDSA-N 0 0 457.556 1.178 10 0 JDAERN COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1C[C@H](NC(=O)C=C(C)C)CN1C(=O)C=C(C)C ZINC000003838402 194362335 /nfs/dbraw/zinc/36/23/35/194362335.db2.gz XRQSRLQTPDMXPL-BVSLBCMMSA-N 0 0 485.581 1.914 10 0 JDAERN Cc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000009961175 195039376 /nfs/dbraw/zinc/03/93/76/195039376.db2.gz ZSRJRHCUWFDYOX-LJQANCHMSA-N 0 0 470.551 1.015 10 0 JDAERN CCOC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2cccnc2)S1 ZINC000020609511 195182658 /nfs/dbraw/zinc/18/26/58/195182658.db2.gz LWDKYMURDQDMOI-JVVYVMHDSA-N 0 0 464.503 1.275 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3cccc(OC)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(OC)c1 ZINC000020609528 195182678 /nfs/dbraw/zinc/18/26/78/195182678.db2.gz 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CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2ccccc2c1=O ZINC000033291930 519704503 /nfs/dbraw/zinc/70/45/03/519704503.db2.gz FBVXZOICJPTSGR-UHFFFAOYSA-N 0 0 466.473 1.503 10 0 JDAERN CC(C)NC(=O)CCn1c2nnc(SCC(=O)N(C)C)n2c2ccc(Cl)cc2c1=O ZINC000033292187 519704578 /nfs/dbraw/zinc/70/45/78/519704578.db2.gz JFNPABYFTDSKOY-UHFFFAOYSA-N 0 0 450.952 1.793 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291897 519704593 /nfs/dbraw/zinc/70/45/93/519704593.db2.gz OYKMLJKZNKEXGO-UHFFFAOYSA-N 0 0 462.510 1.042 10 0 JDAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC(C)(C)C)nc1n(C(C)C)c2=O ZINC000035481484 519741809 /nfs/dbraw/zinc/74/18/09/519741809.db2.gz MPPIQHULWVTABV-UHFFFAOYSA-N 0 0 456.547 1.692 10 0 JDAERN CC(=O)OC[C@@H]1[C@@H](COC(C)=O)O[C@H](Sc2ccccn2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014919981 519756337 /nfs/dbraw/zinc/75/63/37/519756337.db2.gz YNJGUOWSHMZCGU-OMZCVMJRSA-N 0 0 455.485 1.504 10 0 JDAERN 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CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(C)nn1C)C2 ZINC000014986232 520820778 /nfs/dbraw/zinc/82/07/78/520820778.db2.gz APQQUPRXTXCFBA-UHFFFAOYSA-N 0 0 454.574 1.806 10 0 JDAERN CCCn1c2nn(CC(=O)NC(C)(C)C)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000035481437 521640290 /nfs/dbraw/zinc/64/02/90/521640290.db2.gz POZFVPHVLMTJTQ-CQSZACIVSA-N 0 0 456.547 1.664 10 0 JDAERN CCCn1c2nn(CC(=O)NCc3ccc(C)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481431 521640728 /nfs/dbraw/zinc/64/07/28/521640728.db2.gz YUWVGRCOCHTPNF-UHFFFAOYSA-N 0 0 490.564 1.984 10 0 JDAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NCc3ccco3)nc1n(C1CC1)c2=O ZINC000045943490 522221261 /nfs/dbraw/zinc/22/12/61/522221261.db2.gz AHTXPYRYMKMVDK-CQSZACIVSA-N 0 0 478.509 1.584 10 0 JDAERN CN(CC(=O)N1CCn2c3ccccc3nc21)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020486925 522450135 /nfs/dbraw/zinc/45/01/35/522450135.db2.gz PIRUGXNTEUZROD-UHFFFAOYSA-N 0 0 467.551 1.958 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(F)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(F)cc1 ZINC000020220444 522901268 /nfs/dbraw/zinc/90/12/68/522901268.db2.gz FKJSDYHXAMRTAK-AAGJOFLKSA-N 0 0 451.385 1.577 10 0 JDAERN COCCCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC1CCCC1 ZINC000033292172 523330349 /nfs/dbraw/zinc/33/03/49/523330349.db2.gz XMZZLGRELAGZBP-UHFFFAOYSA-N 0 0 486.598 1.738 10 0 JDAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NCc3ccco3)nc1n(C1CC1)c2=O ZINC000045943492 524000584 /nfs/dbraw/zinc/00/05/84/524000584.db2.gz AHTXPYRYMKMVDK-AWEZNQCLSA-N 0 0 478.509 1.584 10 0 JDAERN COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(C)nc5ccccc54)CC3)c21 ZINC000033819720 524890473 /nfs/dbraw/zinc/89/04/73/524890473.db2.gz KGFANBHICMDXHR-UHFFFAOYSA-N 0 0 497.519 1.935 10 0 JDAERN C[C@@]12CO[C@@H](CNS(C)(=O)=O)O[C@@H]1CC[C@@]1(C)[C@H](CC(=O)N3CCCCC3)[C@H](O)CC[C@H]21 ZINC000004236930 525916416 /nfs/dbraw/zinc/91/64/16/525916416.db2.gz IXNLHKPQCRFNOF-HQTNTUHFSA-N 0 0 472.648 1.873 10 0 JDAERN O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21 ZINC000020209261 526287775 /nfs/dbraw/zinc/28/77/75/526287775.db2.gz KWZHMXBVQDSQII-UHFFFAOYSA-N 0 0 467.547 1.588 10 0 JDAERN O=C(NC[C@@H]1OC(=O)N(c2ccc(N3CCOCC3=O)cc2)[C@H]1O)c1ccc(Cl)s1 ZINC000044699787 526561424 /nfs/dbraw/zinc/56/14/24/526561424.db2.gz YGGWNELFPGFWHH-UGSOOPFHSA-N 0 0 451.888 1.838 10 0 in-vitro JDAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCCN1CCOCC1 ZINC000020378153 526665666 /nfs/dbraw/zinc/66/56/66/526665666.db2.gz UKNFVKCFMWOCIH-UHFFFAOYSA-N 0 0 474.565 1.864 10 0 JDAERN O=C(CO)N(CCO)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 ZINC000044136632 526903577 /nfs/dbraw/zinc/90/35/77/526903577.db2.gz ZZABLIJBKARJCB-AWEZNQCLSA-N 0 0 453.904 1.474 10 0 in-vitro JDAERN O=C(Cn1cnc2c(cnn2[C@@H]2CCS(=O)(=O)C2)c1=O)Nc1ccccc1C(F)(F)F ZINC000073666745 527398695 /nfs/dbraw/zinc/39/86/95/527398695.db2.gz KSKVYXNJINKCAK-LLVKDONJSA-N 0 0 455.418 1.610 10 0 JDAERN Cn1nc(C(=O)NCCCN2CCOCC2)c2c1CCN(C(=O)c1c[nH]c3ccccc13)C2 ZINC000014750930 527543906 /nfs/dbraw/zinc/54/39/06/527543906.db2.gz HOSBAYWNPMPXMC-UHFFFAOYSA-N 0 0 450.543 1.552 10 0 JDAERN COc1ccc(CCNc2nc3nc(=O)n(-c4ccc5c(c4)OCO5)c(=O)c-3c[nH]2)cc1OC ZINC000102911989 536844058 /nfs/dbraw/zinc/84/40/58/536844058.db2.gz BMCQKFFLOUZWQE-UHFFFAOYSA-N 0 0 463.450 1.870 10 0 JDAERN O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1)N1CCN(c2ccccc2)CC1 ZINC000002469253 554224873 /nfs/dbraw/zinc/22/48/73/554224873.db2.gz VEOZMHRJOKIPSV-QGZVFWFLSA-N 0 0 455.540 1.972 10 0 JDAERN CCOC(=O)[C@@H]1C(c2cccnc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013468654 555402272 /nfs/dbraw/zinc/40/22/72/555402272.db2.gz NZHDQEHUXBPSTB-WEOYIWIVSA-N 0 0 474.354 1.629 10 0 JDAERN CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1 ZINC000009727821 555461978 /nfs/dbraw/zinc/46/19/78/555461978.db2.gz LUZOKLINSVZMKV-UHFFFAOYSA-N 0 0 453.499 1.677 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2cccnc2)c2n1C(=O)[C@H](c1cccnc1)SC=2C(=O)OCC ZINC000020167948 555678080 /nfs/dbraw/zinc/67/80/80/555678080.db2.gz CETAFYYSIFLTJG-PRDNPTHXSA-N 0 0 478.530 1.665 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)cc2)c2n1C(=O)[C@@H](c1ccc(O)cc1)SC=2C(=O)OC ZINC000020167911 555678120 /nfs/dbraw/zinc/67/81/20/555678120.db2.gz AJDALMUULIIEQC-GUOCTKQSSA-N 0 0 494.525 1.897 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(F)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(F)cc1 ZINC000020220445 555716802 /nfs/dbraw/zinc/71/68/02/555716802.db2.gz FKJSDYHXAMRTAK-KMPOOHAWSA-N 0 0 451.385 1.577 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2[C@@H]1c1ccccc1F ZINC000020220454 555716867 /nfs/dbraw/zinc/71/68/67/555716867.db2.gz PUCJARLVLVVZCV-AAGJOFLKSA-N 0 0 451.385 1.577 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@H]1c1ccccc1OC ZINC000020274693 555749738 /nfs/dbraw/zinc/74/97/38/555749738.db2.gz DGGGOYPNOKBRCV-XOVFHRFOSA-N 0 0 475.457 1.316 10 0 JDAERN 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COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308553 562961976 /nfs/dbraw/zinc/96/19/76/562961976.db2.gz MDUQIEXQKMPARD-HIFRSBDPSA-N 0 0 476.125 1.490 10 0 in-vivo JDAERN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000020181912 563015867 /nfs/dbraw/zinc/01/58/67/563015867.db2.gz YXHDMKCVDKFZNH-UHFFFAOYSA-N 0 0 490.582 1.765 10 0 JDAERN CN(C)c1nc(N)nc(CN(Cc2nc(N)nc(N(C)C)n2)C23CC4CC(CC(C4)C2)C3)n1 ZINC000057380548 569599526 /nfs/dbraw/zinc/59/95/26/569599526.db2.gz NMFKEMVIJHVWSG-UHFFFAOYSA-N 0 0 453.599 1.324 10 0 JDAERN Cn1c2ccc(S(=O)(=O)CC(=O)NC3CCN(Cc4ccccc4)CC3)cc2n(C)c1=O ZINC000064590486 569621529 /nfs/dbraw/zinc/62/15/29/569621529.db2.gz BPQIOVODVXFXCA-UHFFFAOYSA-N 0 0 456.568 1.432 10 0 JDAERN COc1ccc(COC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3[S@](=O)C2(C)C)cc1 ZINC000035567078 569704920 /nfs/dbraw/zinc/70/49/20/569704920.db2.gz HSSBYPUKMZQQKS-DBCGLNHWSA-N 0 0 470.547 1.544 10 0 JDAERN CC(C)C[C@H](C(=O)NN1CCOCC1)N1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000035964841 569738316 /nfs/dbraw/zinc/73/83/16/569738316.db2.gz XSSCYLMIGJJWNM-XLIONFOSSA-N 0 0 475.977 1.911 10 0 JDAERN CC(=O)N1CCN(C(=O)Cn2c3cc(Cl)ccc3c(=O)n(-c3ccc(F)cc3F)c2=O)CC1 ZINC000036008398 569747890 /nfs/dbraw/zinc/74/78/90/569747890.db2.gz SMXLNBHXAMVQLK-UHFFFAOYSA-N 0 0 476.867 1.775 10 0 JDAERN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OCCC(=O)OCc1ccccc1 ZINC000245189363 570054553 /nfs/dbraw/zinc/05/45/53/570054553.db2.gz BATNZHHEGLUNGT-HSQNVRHTSA-N 0 0 473.522 1.305 10 0 JDAERN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1OCCC(=O)OCc1ccccc1 ZINC000245189364 570054592 /nfs/dbraw/zinc/05/45/92/570054592.db2.gz BATNZHHEGLUNGT-JHKALWOVSA-N 0 0 473.522 1.305 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O ZINC000108474286 717147637 /nfs/dbraw/zinc/14/76/37/717147637.db2.gz WXMXRAPAGYPAJI-ABZQKAAASA-O 0 0 454.543 1.576 10 0 JDAERN O=C(C[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1 ZINC000008636294 291464111 /nfs/dbraw/zinc/46/41/11/291464111.db2.gz GALQZCHMMALOGW-TVYALGDOSA-N 0 0 463.538 1.173 10 0 biogenic JDAERN CCCn1c(N)c(N(CCOC)C(C)=O)c(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O ZINC000003303778 194273914 /nfs/dbraw/zinc/27/39/14/194273914.db2.gz LGJYOZWMGCVZQK-UHFFFAOYSA-N 0 0 486.356 1.947 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@H]1c1ccccc1OC ZINC000020609539 195182662 /nfs/dbraw/zinc/18/26/62/195182662.db2.gz RKVZAINUPGSJIH-XAVZPLJISA-N 0 0 489.484 1.706 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(OC)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(OC)cc1 ZINC000020609522 195182730 /nfs/dbraw/zinc/18/27/30/195182730.db2.gz NKHQAGYDFYNNJO-HJDVLLJCSA-N 0 0 489.484 1.706 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2[C@H]1c1ccccc1F ZINC000020609537 195182756 /nfs/dbraw/zinc/18/27/56/195182756.db2.gz YIWFZEWXHWRSLZ-YTBHAWNYSA-N 0 0 465.412 1.967 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(F)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(F)cc1 ZINC000020609518 195182777 /nfs/dbraw/zinc/18/27/77/195182777.db2.gz UDAQSAYBUNLTED-ABPVARSCSA-N 0 0 465.412 1.967 10 0 JDAERN CC[C@H](C)NC(=O)Cn1nc2n(c1=O)c1cc(C(=O)NC(C)C)ccc1c(=O)n2CC(C)C ZINC000064581188 195445876 /nfs/dbraw/zinc/44/58/76/195445876.db2.gz RIGIWAKNFXGATR-HNNXBMFYSA-N 0 0 456.547 1.520 10 0 JDAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2COc4ccccc4O2)CCO3)CC1 ZINC000014991547 519586360 /nfs/dbraw/zinc/58/63/60/519586360.db2.gz IYJQLKJLXUQAGC-DEOSSOPVSA-N 0 0 451.523 1.912 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)N(C)c3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291921 519704162 /nfs/dbraw/zinc/70/41/62/519704162.db2.gz DXFVPJJQXYWWSW-UHFFFAOYSA-N 0 0 462.510 1.389 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3ccc(F)cc3F)c(=O)n2c2ccccc2c1=O ZINC000033291919 519704585 /nfs/dbraw/zinc/70/45/85/519704585.db2.gz UKJNZCPULVXURY-UHFFFAOYSA-N 0 0 484.463 1.643 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2ccccc2c1=O ZINC000033291959 519733697 /nfs/dbraw/zinc/73/36/97/519733697.db2.gz YITSCDZAKJHCQO-UHFFFAOYSA-N 0 0 454.531 1.032 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)N(C)c3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291967 519733702 /nfs/dbraw/zinc/73/37/02/519733702.db2.gz RMBQJNDDQJHHOU-UHFFFAOYSA-N 0 0 476.537 1.636 10 0 JDAERN CC(=O)OC[C@@H]1O[C@H](Sc2ccccn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC(C)=O ZINC000014919978 519756366 /nfs/dbraw/zinc/75/63/66/519756366.db2.gz YNJGUOWSHMZCGU-XIHRTOKZSA-N 0 0 455.485 1.504 10 0 JDAERN CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2c(N)n(-c3cccc(Cl)c3)c(=O)n(C)c2=O)c1 ZINC000039125235 519758778 /nfs/dbraw/zinc/75/87/78/519758778.db2.gz HUVUUFPXRXGCDH-UHFFFAOYSA-N 0 0 486.868 1.875 10 0 JDAERN CCN(CC)C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)no1 ZINC000021873790 520466542 /nfs/dbraw/zinc/46/65/42/520466542.db2.gz LQEZSAUMMDRNOT-UHFFFAOYSA-N 0 0 467.567 1.825 10 0 JDAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000013882161 520492499 /nfs/dbraw/zinc/49/24/99/520492499.db2.gz RUYOUYFVXVRRBE-ZMUHTPIZSA-N 0 0 452.536 1.849 10 0 JDAERN CCC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C\C(=O)OCC ZINC000033590578 520657930 /nfs/dbraw/zinc/65/79/30/520657930.db2.gz KGEAHOUHVSNXRE-UIQWKEHHSA-N 0 0 498.548 1.997 10 0 JDAERN CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2nc3c(c(C)n2)CCC3)cc1 ZINC000012431965 520975796 /nfs/dbraw/zinc/97/57/96/520975796.db2.gz HVVGLTOJUXKOGN-QFIPXVFZSA-N 0 0 451.571 1.722 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2ccncc2)c2n1C(=O)[C@H](c1ccncc1)SC=2C(=O)OC ZINC000020167959 521406486 /nfs/dbraw/zinc/40/64/86/521406486.db2.gz JHAYTCMIEURGIN-QZEGLACASA-N 0 0 464.503 1.275 10 0 JDAERN CCCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481412 521640469 /nfs/dbraw/zinc/64/04/69/521640469.db2.gz TWVFNGRSJPOXPS-UHFFFAOYSA-N 0 0 476.537 1.676 10 0 JDAERN COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 ZINC000012281080 521773910 /nfs/dbraw/zinc/77/39/10/521773910.db2.gz VNWKWHLTJWWCBW-UHFFFAOYSA-N 0 0 466.519 1.731 10 0 JDAERN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)[C@H](C)Oc1ccccc1)CC2 ZINC000014977255 522016392 /nfs/dbraw/zinc/01/63/92/522016392.db2.gz NIBVGAWDFLBUPD-KRWDZBQOSA-N 0 0 471.579 1.898 10 0 JDAERN CC[C@@H](C)NC(=O)CCn1c2nnc(SCC(=O)NCCCOC)n2c2ccccc2c1=O ZINC000033292161 522155438 /nfs/dbraw/zinc/15/54/38/522155438.db2.gz LUDYDMCUCQHFGF-OAHLLOKOSA-N 0 0 474.587 1.594 10 0 JDAERN COC(=O)c1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]3C2)c1 ZINC000004260154 522192881 /nfs/dbraw/zinc/19/28/81/522192881.db2.gz LTLIIAGOMQOSAU-RBUKOAKNSA-N 0 0 455.898 1.521 10 0 JDAERN CCn1c(N2CCC[C@H](C(=O)N3CCN(c4cccc(OC)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000065023990 523210176 /nfs/dbraw/zinc/21/01/76/523210176.db2.gz LJPWGUXAAHTPSR-SFHVURJKSA-N 0 0 455.559 1.141 10 0 JDAERN COCCNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC1CCCCC1 ZINC000033292144 523900198 /nfs/dbraw/zinc/90/01/98/523900198.db2.gz PCDBVBVDSLTWRS-UHFFFAOYSA-N 0 0 486.598 1.738 10 0 JDAERN COc1ccc(CCC(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1 ZINC000046140919 523916861 /nfs/dbraw/zinc/91/68/61/523916861.db2.gz ANDIEMIJPAKETH-UHFFFAOYSA-N 0 0 475.611 1.900 10 0 JDAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC(C)(C)C)nc1n(C(C)C)c2=O ZINC000035481473 524000075 /nfs/dbraw/zinc/00/00/75/524000075.db2.gz ZWFMADVNOPBNDA-AWEZNQCLSA-N 0 0 456.547 1.835 10 0 JDAERN Cc1cccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NC(C)C)c1C ZINC000033291931 524609972 /nfs/dbraw/zinc/60/99/72/524609972.db2.gz RHFVBEDYUJXKSL-UHFFFAOYSA-N 0 0 476.537 1.981 10 0 JDAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NC(C)C)cc1 ZINC000033291903 525107626 /nfs/dbraw/zinc/10/76/26/525107626.db2.gz BIQNDRUIHQTLLB-UHFFFAOYSA-N 0 0 462.510 1.673 10 0 JDAERN Cc1ccccc1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033291913 525246419 /nfs/dbraw/zinc/24/64/19/525246419.db2.gz FAWAVLLJBOXVJO-UHFFFAOYSA-N 0 0 462.510 1.673 10 0 JDAERN O=C(NC[C@@H]1OC(=O)N(c2ccc(N3CCOCC3=O)cc2)[C@@H]1O)c1ccc(Cl)s1 ZINC000044699785 526561617 /nfs/dbraw/zinc/56/16/17/526561617.db2.gz YGGWNELFPGFWHH-SCLBCKFNSA-N 0 0 451.888 1.838 10 0 in-vitro JDAERN Cn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000035481464 527127558 /nfs/dbraw/zinc/12/75/58/527127558.db2.gz SRXHDENDWIVPAK-UHFFFAOYSA-N 0 0 466.542 1.469 10 0 JDAERN Cn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000035481461 527127674 /nfs/dbraw/zinc/12/76/74/527127674.db2.gz OIIBHIBQDPMBDZ-UHFFFAOYSA-N 0 0 452.515 1.079 10 0 JDAERN Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 ZINC000014975214 527317776 /nfs/dbraw/zinc/31/77/76/527317776.db2.gz WIWQNAANDZCMNT-IBGZPJMESA-N 0 0 485.610 1.187 10 0 JDAERN O=C(NCCCN1CCOCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036256030 527671657 /nfs/dbraw/zinc/67/16/57/527671657.db2.gz SYROAEMOMLXJAG-QHCPKHFHSA-N 0 0 460.594 1.981 10 0 JDAERN CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 ZINC000005434238 554490984 /nfs/dbraw/zinc/49/09/84/554490984.db2.gz ALNYUVIPLWYSON-VXKWHMMOSA-N 0 0 491.548 1.643 10 0 biogenic JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OCCOC ZINC000020167553 555678160 /nfs/dbraw/zinc/67/81/60/555678160.db2.gz KHVFKQKXWLKAPN-HSZRJFAPSA-N 0 0 474.466 1.037 10 0 JDAERN COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccccc1)CN(C(=O)c1ccnn1C)CC2 ZINC000015002112 555847247 /nfs/dbraw/zinc/84/72/47/555847247.db2.gz AIYUSMVUOVYISC-UHFFFAOYSA-N 0 0 488.591 1.988 10 0 JDAERN C[NH2+]CC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1 ZINC000022060640 555867709 /nfs/dbraw/zinc/86/77/09/555867709.db2.gz OBIZFSZXDHWUJZ-ANUWOGMRSA-N 0 0 489.546 1.902 10 0 world JDAERN O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1 ZINC000004217728 562932843 /nfs/dbraw/zinc/93/28/43/562932843.db2.gz GVDRRZOORHCTAN-MJUUVYJYSA-N 0 0 457.914 1.087 10 0 in-man JDAERN CCOC(=O)[C@H]1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1 ZINC000008588788 562941636 /nfs/dbraw/zinc/94/16/36/562941636.db2.gz XWDGVBYEEHBERS-LBPRGKRZSA-N 0 0 458.920 1.636 10 0 JDAERN CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc32)c(=O)n1CC(=O)NC[C@@H]1CCCO1 ZINC000008686120 562952712 /nfs/dbraw/zinc/95/27/12/562952712.db2.gz LOZNKRXXJGRBGK-BEJVTOCDSA-N 0 0 496.585 1.539 10 0 JDAERN COC(=O)C1=C(N)Oc2c(=O)cc(CO)oc2[C@@]12c1ccccc1N(Cc1ccccc1)C2=O ZINC000040569548 563146253 /nfs/dbraw/zinc/14/62/53/563146253.db2.gz RXFIWWQCTKBFEZ-RUZDIDTESA-N 0 0 460.442 1.701 10 0 JDAERN CC1=C(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C(=O)N([N-]S(=O)(=O)c2ccccc2)CC1 ZINC000045245168 563181528 /nfs/dbraw/zinc/18/15/28/563181528.db2.gz FGWKQXKLQLQZBN-UHFFFAOYSA-N 0 0 455.540 1.419 10 0 JDAERN COc1cccc(S(=O)(=O)[N-]c2cnc(N3CC[NH2+]CC3)c(C(=O)NCc3ccccn3)c2)c1 ZINC000065305130 569671619 /nfs/dbraw/zinc/67/16/19/569671619.db2.gz JBPJTDUFXCRLJT-UHFFFAOYSA-N 0 0 482.566 1.626 10 0 JDAERN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000035361647 569682185 /nfs/dbraw/zinc/68/21/85/569682185.db2.gz ONWMGRPPRWWMIW-HNNXBMFYSA-N 0 0 476.624 1.810 10 0 JDAERN CC(C)(C)OC(=O)CCNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OC(C)(C)C ZINC000077285120 569705357 /nfs/dbraw/zinc/70/53/57/569705357.db2.gz ZZJPAWMFMQVAOA-UHFFFAOYSA-N 0 0 473.567 1.576 10 0 in-vitro JDAERN CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000036250405 569758275 /nfs/dbraw/zinc/75/82/75/569758275.db2.gz DXHDWLSJCLCUCZ-QFIPXVFZSA-N 0 0 462.541 1.972 10 0 JDAERN CC(=O)C(CCCCCCCC(C(C)=O)=c1[nH]c2nnc(N)n2c1=O)=c1[nH]c2nnc(N)n2c1=O ZINC000048548051 569846504 /nfs/dbraw/zinc/84/65/04/569846504.db2.gz BETKRHCAKNDXCS-BETUJISGSA-N 0 0 482.505 1.328 10 0 JDAERN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCCC(=O)OCc1ccccc1 ZINC000245189362 570054615 /nfs/dbraw/zinc/05/46/15/570054615.db2.gz BATNZHHEGLUNGT-AZCRNNOYSA-N 0 0 473.522 1.305 10 0 JDAERN C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000097975797 717141970 /nfs/dbraw/zinc/14/19/70/717141970.db2.gz ABNKYMDJQOWLOF-QXDGOJGESA-O 0 0 461.560 1.646 10 0 JDAERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000097975073 717142080 /nfs/dbraw/zinc/14/20/80/717142080.db2.gz CXPKQHSXFUNBMP-QJUOVVKFSA-O 0 0 457.547 1.282 10 0 JDAERN Cc1ccc(Cn2c(SCC(=O)NC[C@@H]3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000001340241 194097673 /nfs/dbraw/zinc/09/76/73/194097673.db2.gz FBNYYXQLVDTDHZ-INIZCTEOSA-N 0 0 457.556 1.178 10 0 JDAERN O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1)N1CCN(c2ccccc2)CC1 ZINC000002469251 194161518 /nfs/dbraw/zinc/16/15/18/194161518.db2.gz VEOZMHRJOKIPSV-KRWDZBQOSA-N 0 0 455.540 1.972 10 0 JDAERN C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)OCc1ccccc1 ZINC000004101883 194377961 /nfs/dbraw/zinc/37/79/61/194377961.db2.gz WSENEVDQXCUGGQ-JRGCBEDISA-N 0 0 483.521 1.123 10 0 JDAERN NC(=O)C1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)CC1 ZINC000009831346 194981506 /nfs/dbraw/zinc/98/15/06/194981506.db2.gz LCVACOZGGQVNPM-UHFFFAOYSA-N 0 0 472.549 1.943 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020609243 195182240 /nfs/dbraw/zinc/18/22/40/195182240.db2.gz OOLBDVQIMGQVGN-HSZRJFAPSA-N 0 0 458.467 1.433 10 0 JDAERN CCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC(C)=C2C(=O)OCCOC ZINC000020609440 195182500 /nfs/dbraw/zinc/18/25/00/195182500.db2.gz KDQYVQMCTHOCGW-FQEVSTJZSA-N 0 0 481.299 1.866 10 0 JDAERN CCOC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2cccnc2)S1 ZINC000020609512 195182710 /nfs/dbraw/zinc/18/27/10/195182710.db2.gz LWDKYMURDQDMOI-XATQLNLPSA-N 0 0 464.503 1.275 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(O)cc1 ZINC000020609521 195182781 /nfs/dbraw/zinc/18/27/81/195182781.db2.gz NLBQMFRCIXYNSN-YTBHAWNYSA-N 0 0 461.430 1.100 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@@H]1c1ccccc1OC ZINC000020609538 195182791 /nfs/dbraw/zinc/18/27/91/195182791.db2.gz RKVZAINUPGSJIH-NRMGUKERSA-N 0 0 489.484 1.706 10 0 JDAERN O=C(c1noc2ncnc(N3CCOCC3)c21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020993596 195263163 /nfs/dbraw/zinc/26/31/63/195263163.db2.gz TXEIZNVQOVLFTR-UHFFFAOYSA-N 0 0 452.471 1.141 10 0 JDAERN CC(C)Cn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000064581184 195445918 /nfs/dbraw/zinc/44/59/18/195445918.db2.gz PMBFMHFRLNHQIE-UHFFFAOYSA-N 0 0 490.564 1.922 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)NCc3cccs3)c(=O)n2c2ccccc2c1=O ZINC000033169979 519704594 /nfs/dbraw/zinc/70/45/94/519704594.db2.gz CAMKLZFBBCUHKO-UHFFFAOYSA-N 0 0 468.539 1.104 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2ccccc2c1=O ZINC000033291952 519733634 /nfs/dbraw/zinc/73/36/34/519733634.db2.gz WYXYBVZVQODRGM-UHFFFAOYSA-N 0 0 468.558 1.422 10 0 JDAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC3CCCC3)nc1n(CC(C)C)c2=O ZINC000035481443 519741982 /nfs/dbraw/zinc/74/19/82/519741982.db2.gz IVCJAPQFQUTOQQ-UHFFFAOYSA-N 0 0 482.585 1.912 10 0 JDAERN CC(=O)OC[C@@H]1O[C@@H](Sc2ccccn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1COC(C)=O ZINC000014919972 519756084 /nfs/dbraw/zinc/75/60/84/519756084.db2.gz YNJGUOWSHMZCGU-JVJLKXRTSA-N 0 0 455.485 1.504 10 0 JDAERN CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C ZINC000043721613 520998014 /nfs/dbraw/zinc/99/80/14/520998014.db2.gz PFOLLRNADZZWEX-UDUPSFLGSA-N 0 0 465.528 1.296 10 0 JDAERN CCN1C(=O)c2c(C(=O)NCc3cccnc3)ncn2C[C@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953552 521537068 /nfs/dbraw/zinc/53/70/68/521537068.db2.gz PMBFYBCPJCTDMY-RUZDIDTESA-N 0 0 476.537 1.768 10 0 JDAERN CCCn1c2nn(CC(=O)NC(C)(C)C)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000035481435 521640407 /nfs/dbraw/zinc/64/04/07/521640407.db2.gz POZFVPHVLMTJTQ-AWEZNQCLSA-N 0 0 456.547 1.664 10 0 JDAERN COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(C(=O)Cn1cncn1)CC2 ZINC000014986256 521777895 /nfs/dbraw/zinc/77/78/95/521777895.db2.gz JCFTZSZHWNJYEZ-UHFFFAOYSA-N 0 0 469.473 1.072 10 0 JDAERN CCc1ccccc1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033291908 521883340 /nfs/dbraw/zinc/88/33/40/521883340.db2.gz QOOOIULKOMKKPW-UHFFFAOYSA-N 0 0 476.537 1.927 10 0 JDAERN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3OC)ccc21 ZINC000033262872 522154065 /nfs/dbraw/zinc/15/40/65/522154065.db2.gz WJVKFSNRTCOJGB-HXUWFJFHSA-N 0 0 473.555 1.556 10 0 JDAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC(C)(C)C)nc1n(C(C)C)c2=O ZINC000035481471 522220721 /nfs/dbraw/zinc/22/07/21/522220721.db2.gz ZWFMADVNOPBNDA-CQSZACIVSA-N 0 0 456.547 1.835 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3cccc(OC)c3)n2-c2oc(N)nc2[C@@H]1c1cccc(OC)c1 ZINC000020274048 522901730 /nfs/dbraw/zinc/90/17/30/522901730.db2.gz IGBKLYZDABTUKT-ZKTNYTPDSA-N 0 0 475.457 1.316 10 0 JDAERN COCCCNC(=O)C1CCN(C(=O)c2nn(C)c3c2CN(C(=O)c2ccccc2OC)CC3)CC1 ZINC000033280451 523313864 /nfs/dbraw/zinc/31/38/64/523313864.db2.gz AUNHEIAKXZDONA-UHFFFAOYSA-N 0 0 497.596 1.632 10 0 JDAERN COCCCNC(=O)CSc1nnc2n1c1ccc(Cl)cc1c(=O)n2CCC(=O)NC(C)C ZINC000033292188 523330958 /nfs/dbraw/zinc/33/09/58/523330958.db2.gz CLQICGUMQUDXPP-UHFFFAOYSA-N 0 0 495.005 1.857 10 0 JDAERN COc1ccc(C(=O)N2CCN3C(=O)[C@@H]4C[C@@H](OCc5ccc(F)cc5)CN4C(=O)[C@@H]3C2)cc1 ZINC000004260231 523654034 /nfs/dbraw/zinc/65/40/34/523654034.db2.gz YWJPEFFVWAQAAX-FSSWDIPSSA-N 0 0 467.497 1.687 10 0 JDAERN C[NH+](C)CCCN1c2ccccc2CCc2cc(O[C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)ccc21 ZINC000044963570 524055999 /nfs/dbraw/zinc/05/59/99/524055999.db2.gz CBEJFHYWZSCYSD-ABMICEGHSA-N 0 0 472.538 1.146 10 0 JDAERN Cc1cccc(C)c1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033291918 524283929 /nfs/dbraw/zinc/28/39/29/524283929.db2.gz UOCUTTTXJHCXAU-UHFFFAOYSA-N 0 0 476.537 1.981 10 0 JDAERN Cc1ccc(CNC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NCC(C)C)cc1 ZINC000033291960 524515376 /nfs/dbraw/zinc/51/53/76/524515376.db2.gz XTUYPNUQHFGTRI-UHFFFAOYSA-N 0 0 490.564 1.598 10 0 JDAERN COc1ccc(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000012406297 524989776 /nfs/dbraw/zinc/98/97/76/524989776.db2.gz RPHXBVOPPUTUES-XKRYSZRTSA-N 0 0 454.428 1.157 10 0 JDAERN COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1OC ZINC000014981720 525029026 /nfs/dbraw/zinc/02/90/26/525029026.db2.gz NUMGXHYYXVJZIW-INIZCTEOSA-N 0 0 463.560 1.821 10 0 JDAERN Cc1ccccc1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCC(=O)NCC(C)C ZINC000033291962 525246062 /nfs/dbraw/zinc/24/60/62/525246062.db2.gz WOXJECLSIVGBDL-UHFFFAOYSA-N 0 0 476.537 1.920 10 0 JDAERN NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc5ccccc54)S[C@@H]32)CC1 ZINC000008636510 526856178 /nfs/dbraw/zinc/85/61/78/526856178.db2.gz JPRVWKLXOIJEFN-DARKYYSBSA-N 0 0 468.579 1.557 10 0 biogenic JDAERN O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000020510969 527158208 /nfs/dbraw/zinc/15/82/08/527158208.db2.gz YCOHGOUHGSXINW-LBPRGKRZSA-N 0 0 450.330 1.816 10 0 JDAERN Cn1nccc1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 ZINC000014742874 527593511 /nfs/dbraw/zinc/59/35/11/527593511.db2.gz FXWAYQBLYWWEOG-UHFFFAOYSA-N 0 0 462.554 1.920 10 0 JDAERN O=C(NCCCN1CCCC1=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CC[NH2+]CC1 ZINC000033121088 527662909 /nfs/dbraw/zinc/66/29/09/527662909.db2.gz HIIRIODMXIHULT-UHFFFAOYSA-N 0 0 491.639 1.701 10 0 JDAERN c1ccc2sc(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)nc2c1 ZINC000001011596 553899693 /nfs/dbraw/zinc/89/96/93/553899693.db2.gz COUHFDBWKZCKHI-UHFFFAOYSA-N 0 0 468.587 1.481 10 0 JDAERN CC(=O)c1ccc(NC(=O)N2CCN(C(=O)C3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 ZINC000005437501 554490972 /nfs/dbraw/zinc/49/09/72/554490972.db2.gz NIUUKPDEOUPSKC-FCHUYYIVSA-N 0 0 497.596 1.909 10 0 biogenic JDAERN Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)NC[C@@H]4COc5ccccc5O4)CC3)cc2oc1=O ZINC000006577854 554553414 /nfs/dbraw/zinc/55/34/14/554553414.db2.gz BXEMYBVYPNNBNO-MRXNPFEDSA-N 0 0 487.534 1.488 10 0 aggregator JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OCCOC ZINC000020167555 555678040 /nfs/dbraw/zinc/67/80/40/555678040.db2.gz KHVFKQKXWLKAPN-QHCPKHFHSA-N 0 0 474.466 1.037 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020167542 555678092 /nfs/dbraw/zinc/67/80/92/555678092.db2.gz RIIYWQCLNACDTN-QHCPKHFHSA-N 0 0 458.467 1.799 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2cccnc2)c2n1C(=O)[C@@H](c1cccnc1)SC=2C(=O)OCC ZINC000020167946 555678155 /nfs/dbraw/zinc/67/81/55/555678155.db2.gz CETAFYYSIFLTJG-MBNYPGIVSA-N 0 0 478.530 1.665 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2ccncc2)c2n1C(=O)[C@@H](c1ccncc1)SC=2C(=O)OC ZINC000020167961 555678345 /nfs/dbraw/zinc/67/83/45/555678345.db2.gz JHAYTCMIEURGIN-LBKOFNPBSA-N 0 0 464.503 1.275 10 0 JDAERN COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC ZINC000020220474 555716837 /nfs/dbraw/zinc/71/68/37/555716837.db2.gz BKZKOQUDJLCLMU-IBGZPJMESA-N 0 0 481.255 1.003 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3cccc(OC)c3)n2-c2oc(N)nc2[C@H]1c1cccc(OC)c1 ZINC000020274050 555749302 /nfs/dbraw/zinc/74/93/02/555749302.db2.gz IGBKLYZDABTUKT-RLGUWMIQSA-N 0 0 475.457 1.316 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3OC)n2-c2oc(N)nc2[C@@H]1c1ccccc1OC ZINC000020274691 555749688 /nfs/dbraw/zinc/74/96/88/555749688.db2.gz DGGGOYPNOKBRCV-NKAIQICCSA-N 0 0 475.457 1.316 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3cccnc3)cc2oc1=O ZINC000020284534 555753864 /nfs/dbraw/zinc/75/38/64/555753864.db2.gz VOEWVPZEBSVMNQ-IBGZPJMESA-N 0 0 466.519 1.733 10 0 JDAERN O=C(CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1)N1CCCCC1 ZINC000020562345 555813577 /nfs/dbraw/zinc/81/35/77/555813577.db2.gz UCYCIFZOEHSRFU-UHFFFAOYSA-N 0 0 465.551 1.660 10 0 JDAERN COCCOC(=O)C1=C(C)OC(=O)[C@@]12c1cc(Br)ccc1NC(N)=C2C(=O)OC ZINC000020569003 555822893 /nfs/dbraw/zinc/82/28/93/555822893.db2.gz BTLGBVIOQBAGKB-IBGZPJMESA-N 0 0 467.272 1.476 10 0 JDAERN Cn1c2cc(-c3ccccc3)cnc2nc1Nc1nc2c(nc(N)[nH]c2=O)n1[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000022055826 555866950 /nfs/dbraw/zinc/86/69/50/555866950.db2.gz UHVGJHQDVDVQHH-BZUAXINKSA-N 0 0 489.496 1.035 10 0 in-vitro JDAERN COc1cc2nc(N3CCN(C(=O)[C@@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC ZINC000022060605 555867654 /nfs/dbraw/zinc/86/76/54/555867654.db2.gz CAWNIHKSMVDTKO-FQEVSTJZSA-N 0 0 467.482 1.423 10 0 in-vitro JDAERN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000015721977 555956191 /nfs/dbraw/zinc/95/61/91/555956191.db2.gz LORJKYIPJIRIRT-BVSLBCMMSA-N 0 0 464.522 1.546 10 0 JDAERN COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1cc(C)ccc1C ZINC000015868805 556046671 /nfs/dbraw/zinc/04/66/71/556046671.db2.gz PSUJVQRMTNHZPR-UHFFFAOYSA-N 0 0 481.640 1.738 10 0 JDAERN COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868800 556046813 /nfs/dbraw/zinc/04/68/13/556046813.db2.gz AEYFLXBLCLYSSL-UHFFFAOYSA-N 0 0 488.031 1.775 10 0 JDAERN COc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2cccc(OC)c2)cc1 ZINC000015868912 556047098 /nfs/dbraw/zinc/04/70/98/556047098.db2.gz MGSJNGYOGSQLHG-UHFFFAOYSA-N 0 0 483.612 1.130 10 0 JDAERN CCN(C(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000004162439 562932562 /nfs/dbraw/zinc/93/25/62/562932562.db2.gz HOTLYXHKNGRNLG-WIYYLYMNSA-N 0 0 498.557 1.473 10 0 JDAERN CCN(C(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1 ZINC000004162444 562932568 /nfs/dbraw/zinc/93/25/68/562932568.db2.gz HOTLYXHKNGRNLG-GHTZIAJQSA-N 0 0 498.557 1.473 10 0 JDAERN COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 ZINC000004167277 562932673 /nfs/dbraw/zinc/93/26/73/562932673.db2.gz QYEIXNFTLDOHBA-CZUORRHYSA-N 0 0 469.903 1.049 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3ccccc3F)cc2n(C)c(=O)c1=O ZINC000008604378 562946316 /nfs/dbraw/zinc/94/63/16/562946316.db2.gz RJNNHJOXKHHRPP-KRWDZBQOSA-N 0 0 460.487 1.168 10 0 JDAERN O=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009569993 562956598 /nfs/dbraw/zinc/95/65/98/562956598.db2.gz KNIJSSWXSWELLJ-KRXBUXKQSA-N 0 0 461.515 1.836 10 0 JDAERN CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)c2C(N)=O)C1 ZINC000010187037 562957112 /nfs/dbraw/zinc/95/71/12/562957112.db2.gz KXIPIDDKHRDHNS-CYBMUJFWSA-N 0 0 482.609 1.605 10 0 JDAERN Cn1c(=O)c(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)nn(-c2ccccc2)c1=O ZINC000032995597 569610248 /nfs/dbraw/zinc/61/02/48/569610248.db2.gz FRDXKTZGPVYNFW-UHFFFAOYSA-N 0 0 476.449 1.324 10 0 JDAERN CS(=O)(=O)N1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N2CCOCC2)C(=O)C1 ZINC000077267433 569705239 /nfs/dbraw/zinc/70/52/39/569705239.db2.gz BAURHODSINNLDW-PMACEKPBSA-N 0 0 493.626 1.334 10 0 JDAERN COC(=O)[C@H]1O[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C ZINC000077303437 569705885 /nfs/dbraw/zinc/70/58/85/569705885.db2.gz RFMOIPHVGPMCMF-AFDRVLOLSA-N 0 0 488.530 1.787 10 0 in-vitro JDAERN COC(=O)[C@@H]1O[C@@H](Oc2ccc3oc(=O)cc(C)c3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077311374 569705900 /nfs/dbraw/zinc/70/59/00/569705900.db2.gz HZBVEPRBVYSPPX-IUHILOBXSA-N 0 0 492.433 1.173 10 0 in-vitro JDAERN COC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077319694 569706014 /nfs/dbraw/zinc/70/60/14/569706014.db2.gz CQAAZFFMFWULOT-ZXPJVPCYSA-N 0 0 465.666 1.066 10 0 in-vitro JDAERN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 ZINC000095828714 569728857 /nfs/dbraw/zinc/72/88/57/569728857.db2.gz VYCVAPFXSOAOCL-ROUUACIJSA-N 0 0 479.578 1.600 10 0 JDAERN CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1 ZINC000036250404 569758256 /nfs/dbraw/zinc/75/82/56/569758256.db2.gz DXHDWLSJCLCUCZ-JOCHJYFZSA-N 0 0 462.541 1.972 10 0 JDAERN CC(=O)C(CCCCCCCC(C(C)=O)=c1[nH]c2nnc(N)n2c1=O)=c1[nH]c2nnc(N)n2c1=O ZINC000048548049 569846518 /nfs/dbraw/zinc/84/65/18/569846518.db2.gz BETKRHCAKNDXCS-CHWSQXEVSA-N 0 0 482.505 1.328 10 0 JDAERN C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O ZINC000104935047 717147830 /nfs/dbraw/zinc/14/78/30/717147830.db2.gz WXMXRAPAGYPAJI-QERLCLQCSA-O 0 0 454.543 1.576 10 0 JDAERN CCOC(=O)/C=c1\s/c(=C\c2ccccc2C)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000003337878 194288944 /nfs/dbraw/zinc/28/89/44/194288944.db2.gz KLRGIWXFLQHIMQ-JCGHQQRISA-N 0 0 480.542 1.436 10 0 JDAERN NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1 ZINC000003840120 194362720 /nfs/dbraw/zinc/36/27/20/194362720.db2.gz AZMZYHMWEDOUEE-GXRSIYKFSA-N 0 0 495.511 1.062 10 0 JDAERN O=C(CS(=O)(=O)c1ccccc1)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C1 ZINC000003841168 194363188 /nfs/dbraw/zinc/36/31/88/194363188.db2.gz BTXSGUZPHARYRM-WTOYTKOKSA-N 0 0 494.573 1.159 10 0 biogenic JDAERN CCOC(=O)N1CCC(NC(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)CC1 ZINC000004003596 194368662 /nfs/dbraw/zinc/36/86/62/194368662.db2.gz KRTKMJGMGIRSFL-UHFFFAOYSA-N 0 0 450.495 1.959 10 0 JDAERN O=C([C@H]1COc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2O1)N1CCCC1 ZINC000009683456 194889864 /nfs/dbraw/zinc/88/98/64/194889864.db2.gz OBAZDPILPPZFPJ-JOCHJYFZSA-N 0 0 457.552 1.960 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(OC)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(OC)cc1 ZINC000020609523 195182774 /nfs/dbraw/zinc/18/27/74/195182774.db2.gz NKHQAGYDFYNNJO-BIRYMOPTSA-N 0 0 489.484 1.706 10 0 JDAERN CC(=O)N1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)N2CCOCC2)C(=O)C1 ZINC000077267396 519637955 /nfs/dbraw/zinc/63/79/55/519637955.db2.gz LYVPJKROOGUXRF-SFTDATJTSA-N 0 0 457.571 1.921 10 0 JDAERN CC(C)NC(=O)Cn1nc2n(c1=O)c1cc(C(=O)NC3CCCC3)ccc1c(=O)n2C(C)C ZINC000035481475 519710173 /nfs/dbraw/zinc/71/01/73/519710173.db2.gz ILEKESVXGDIFBO-UHFFFAOYSA-N 0 0 454.531 1.589 10 0 JDAERN CC(C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC3CCCC3)nc1n(C(C)C)c2=O ZINC000035481467 519717662 /nfs/dbraw/zinc/71/76/62/519717662.db2.gz HXWXGWPRIAPHIY-UHFFFAOYSA-N 0 0 454.531 1.589 10 0 JDAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC3CCCC3)nc1n(C(C)C)c2=O ZINC000035481479 519741800 /nfs/dbraw/zinc/74/18/00/519741800.db2.gz KZVMFFNPQJNSKQ-UHFFFAOYSA-N 0 0 468.558 1.836 10 0 JDAERN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2nc3c(c(C)n2)CCC3)cc1 ZINC000012431966 520975875 /nfs/dbraw/zinc/97/58/75/520975875.db2.gz HVVGLTOJUXKOGN-JOCHJYFZSA-N 0 0 451.571 1.722 10 0 JDAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC(OC)OC)c21 ZINC000020116767 521156510 /nfs/dbraw/zinc/15/65/10/521156510.db2.gz KKZKZHSKKILMCF-UHFFFAOYSA-N 0 0 477.377 1.647 10 0 JDAERN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccccc3OC)ccc21 ZINC000033262873 522154857 /nfs/dbraw/zinc/15/48/57/522154857.db2.gz WJVKFSNRTCOJGB-FQEVSTJZSA-N 0 0 473.555 1.556 10 0 JDAERN CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000020943132 522438738 /nfs/dbraw/zinc/43/87/38/522438738.db2.gz XASSTRWWEZKPRP-UHFFFAOYSA-N 0 0 470.595 1.926 10 0 JDAERN CN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2 ZINC000021810457 522489814 /nfs/dbraw/zinc/48/98/14/522489814.db2.gz ZAFBDSJATUBTOU-GOSISDBHSA-N 0 0 456.524 1.183 10 0 JDAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)C1=NN(C)C(=O)CC1)C2 ZINC000014747011 523611286 /nfs/dbraw/zinc/61/12/86/523611286.db2.gz MNVMSOLXAQGJOG-UHFFFAOYSA-N 0 0 477.569 1.358 10 0 JDAERN COc1ccc(CNC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)on2)cc1 ZINC000038804669 524047297 /nfs/dbraw/zinc/04/72/97/524047297.db2.gz YTBAOXIAAUOZRC-IBGZPJMESA-N 0 0 458.515 1.716 10 0 JDAERN COc1ccccc1N1CCN(c2nc(CNS(=O)(=O)N(C)C)nc3ccccc32)CC1 ZINC000012457276 524563673 /nfs/dbraw/zinc/56/36/73/524563673.db2.gz QZYGIXDLOXVECP-UHFFFAOYSA-N 0 0 456.572 1.861 10 0 JDAERN Cc1cccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NCC(C)C)c1 ZINC000033291963 524611247 /nfs/dbraw/zinc/61/12/47/524611247.db2.gz BTUFRKNVKYJFEG-UHFFFAOYSA-N 0 0 476.537 1.920 10 0 JDAERN COc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000012406293 524988924 /nfs/dbraw/zinc/98/89/24/524988924.db2.gz RPHXBVOPPUTUES-ZPAWYTMASA-N 0 0 454.428 1.157 10 0 JDAERN Cc1cc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)no1 ZINC000038804662 525031227 /nfs/dbraw/zinc/03/12/27/525031227.db2.gz NQEXBCXSSLMMPE-KRWDZBQOSA-N 0 0 472.498 1.437 10 0 JDAERN Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000033785575 525037582 /nfs/dbraw/zinc/03/75/82/525037582.db2.gz FDAKJDJSCMDVPB-UHFFFAOYSA-N 0 0 487.611 1.783 10 0 JDAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NC(C)C)c(C)c1 ZINC000033291917 525107841 /nfs/dbraw/zinc/10/78/41/525107841.db2.gz TYTRAKOCXHWGKT-UHFFFAOYSA-N 0 0 476.537 1.981 10 0 JDAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCC(=O)NC[C@@H]3CCCO3)n12 ZINC000033292183 526217051 /nfs/dbraw/zinc/21/70/51/526217051.db2.gz XQJBJOABPOZKGB-INIZCTEOSA-N 0 0 486.598 1.655 10 0 JDAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000014135546 526303803 /nfs/dbraw/zinc/30/38/03/526303803.db2.gz BKSFERDEFICJMK-GOSISDBHSA-N 0 0 493.655 1.337 10 0 JDAERN NC(=O)C1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)CC1 ZINC000002690483 526855158 /nfs/dbraw/zinc/85/51/58/526855158.db2.gz BESJXKOKNUGEOQ-UHFFFAOYSA-N 0 0 476.512 1.888 10 0 JDAERN Cn1c2ccccc2n(CCC(=O)NCCN2CCN(c3ccccc3F)CC2)c(=O)c1=O ZINC000033272398 527111746 /nfs/dbraw/zinc/11/17/46/527111746.db2.gz DSOMVFCWRAJMDP-UHFFFAOYSA-N 0 0 453.518 1.168 10 0 JDAERN Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(C(=O)Cc1cnc3ncnn3c1)C2 ZINC000014746921 527541464 /nfs/dbraw/zinc/54/14/64/527541464.db2.gz PAFSRKLECWVXMO-UHFFFAOYSA-N 0 0 456.510 1.184 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N[C@H](C(=O)Nc3cccnc3)c3ccccc3)cc2c(=O)n(C)c1=O ZINC000006578018 554553900 /nfs/dbraw/zinc/55/39/00/554553900.db2.gz LARHKTWLFSWTEW-FQEVSTJZSA-N 0 0 479.518 1.291 10 0 aggregator JDAERN COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1 ZINC000009503270 555288163 /nfs/dbraw/zinc/28/81/63/555288163.db2.gz MLQVNUSCCSJQNZ-UHFFFAOYSA-N 0 0 467.588 1.669 10 0 JDAERN CCOC(=O)[C@H]1C(c2cccnc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013468663 555402207 /nfs/dbraw/zinc/40/22/07/555402207.db2.gz NZHDQEHUXBPSTB-ZXAUWNPMSA-N 0 0 474.354 1.629 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)c1ccccc1N(C)C(N)=C2C(=O)OCC ZINC000020167526 555678126 /nfs/dbraw/zinc/67/81/26/555678126.db2.gz YGMHRHWOACZAHX-QHCPKHFHSA-N 0 0 458.467 1.435 10 0 JDAERN COC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@@H](c1ccccc1F)SC=2C(N)=O ZINC000020220574 555717097 /nfs/dbraw/zinc/71/70/97/555717097.db2.gz VBYSDIVINYZNGM-YFPIXMDGSA-N 0 0 469.469 1.686 10 0 JDAERN COC(=O)CN1c2ccccc2[C@@]2(C(=O)Oc3c2c(=O)oc2ccccc32)C(C(=O)OC)=C1N ZINC000020220537 555717098 /nfs/dbraw/zinc/71/70/98/555717098.db2.gz BPISYTUAIAWSDA-DEOSSOPVSA-N 0 0 462.414 1.334 10 0 JDAERN O=C(NCCNC(=O)c1c(F)cccc1F)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000020530064 555795999 /nfs/dbraw/zinc/79/59/99/555795999.db2.gz UBWYKVFNYAEEOA-UHFFFAOYSA-N 0 0 450.423 1.482 10 0 JDAERN O=C(CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1)N1CCCC1 ZINC000020562307 555813589 /nfs/dbraw/zinc/81/35/89/555813589.db2.gz WMRFEKFTCRLUCS-UHFFFAOYSA-N 0 0 451.524 1.270 10 0 JDAERN COc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)cc1OC ZINC000014530428 555817311 /nfs/dbraw/zinc/81/73/11/555817311.db2.gz VUMADZXBMVPEIB-JOCHJYFZSA-N 0 0 493.564 1.831 10 0 JDAERN CC(=O)OC[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000022066776 555869327 /nfs/dbraw/zinc/86/93/27/555869327.db2.gz IBUZGVQIKARDAF-PEBLQZBPSA-N 0 0 492.692 1.434 10 0 in-vitro JDAERN COc1cccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4)CC3)[C@H](O)[C@@H]2O)c1 ZINC000015675224 555933274 /nfs/dbraw/zinc/93/32/74/555933274.db2.gz AQGDDQGVFCRZLA-SGKWCMOWSA-N 0 0 484.553 1.045 10 0 biogenic JDAERN NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000015942247 556077304 /nfs/dbraw/zinc/07/73/04/556077304.db2.gz PFMFOTYVRTTYHB-UHFFFAOYSA-N 0 0 459.553 1.845 10 0 JDAERN CC(=O)N[C@@H]1[C@@H](NS(C)(=O)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1 ZINC000032106872 556418247 /nfs/dbraw/zinc/41/82/47/556418247.db2.gz JDVVWUSBKUALGP-GNWGRXFHSA-N 0 0 476.551 1.465 10 0 JDAERN CO[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 ZINC000032107375 556418748 /nfs/dbraw/zinc/41/87/48/556418748.db2.gz KZNKLTWPUYOQNY-XQWURTRYSA-N 0 0 456.495 1.533 10 0 JDAERN CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O ZINC000004097945 560195150 /nfs/dbraw/zinc/19/51/50/560195150.db2.gz CLACQPZPBZLUQK-ZQSAPXNLSA-N 0 0 454.560 1.310 10 0 biogenic,in-vitro JDAERN Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)cc2oc1=O ZINC000006577209 562937689 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ZINC000077300530 569705819 /nfs/dbraw/zinc/70/58/19/569705819.db2.gz CBEJFHYWZSCYSD-LYVDORBWSA-N 0 0 472.538 1.146 10 0 world JDAERN CCCc1nn(C)c2c1nc(-c1cc([S@@](=O)(=S)N3CCN(C)CC3)ccc1OCC)[nH]c2=O ZINC000088466513 569718042 /nfs/dbraw/zinc/71/80/42/569718042.db2.gz QGBWGKSWMAWBJY-MGBGTMOVSA-N 0 0 490.655 1.942 10 0 JDAERN Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C ZINC000095913226 569729435 /nfs/dbraw/zinc/72/94/35/569729435.db2.gz GSINGUMRKGRYJP-VZWAGXQNSA-N 0 0 450.532 1.329 10 0 JDAERN CC(C)C[C@H](C(=O)NN1CCOCC1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000035964845 569738304 /nfs/dbraw/zinc/73/83/04/569738304.db2.gz XSSCYLMIGJJWNM-YLJYHZDGSA-N 0 0 475.977 1.911 10 0 JDAERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O ZINC000110344801 717147692 /nfs/dbraw/zinc/14/76/92/717147692.db2.gz CXPKQHSXFUNBMP-QWQGWLCTSA-O 0 0 457.547 1.282 10 0 JDAERN 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CC(C)NC(=O)CCn1c2nn(CC(=O)NCc3ccccc3Cl)c(=O)n2c2ccccc2c1=O ZINC000033291899 519704607 /nfs/dbraw/zinc/70/46/07/519704607.db2.gz WOHMHYVAGMTAPK-UHFFFAOYSA-N 0 0 496.955 1.695 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n2c2ccccc2c1=O ZINC000033291926 519704632 /nfs/dbraw/zinc/70/46/32/519704632.db2.gz ALHPNLMIEPFRNR-UHFFFAOYSA-N 0 0 480.500 1.181 10 0 JDAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC(C)(C)C)nc1n(CC(C)C)c2=O ZINC000035481449 519741819 /nfs/dbraw/zinc/74/18/19/519741819.db2.gz LQMHPERIOPXPOB-UHFFFAOYSA-N 0 0 470.574 1.767 10 0 JDAERN CCCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481414 521640811 /nfs/dbraw/zinc/64/08/11/521640811.db2.gz OMVLZEOEEXRWOP-UHFFFAOYSA-N 0 0 468.558 1.808 10 0 JDAERN COc1cc(NC(=O)NCCn2nnc3cc(S(=O)(=O)NC(C)C)ccc32)cc(OC)c1 ZINC000064956824 522693432 /nfs/dbraw/zinc/69/34/32/522693432.db2.gz XQRLVXQJSOQNNP-UHFFFAOYSA-N 0 0 462.532 1.957 10 0 JDAERN 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CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)CC(OC)OC)c21 ZINC000020116771 555654210 /nfs/dbraw/zinc/65/42/10/555654210.db2.gz ZQJSTSCYYLVNKY-UHFFFAOYSA-N 0 0 491.404 1.989 10 0 JDAERN COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC ZINC000020220473 555716841 /nfs/dbraw/zinc/71/68/41/555716841.db2.gz BKZKOQUDJLCLMU-LJQANCHMSA-N 0 0 481.255 1.003 10 0 JDAERN COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OCc1ccccc1 ZINC000020220490 555716845 /nfs/dbraw/zinc/71/68/45/555716845.db2.gz XDGBGIBEDNXTPD-VWLOTQADSA-N 0 0 478.457 1.811 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccccc3F)n2-c2oc(N)nc2[C@H]1c1ccccc1F ZINC000020220455 555716911 /nfs/dbraw/zinc/71/69/11/555716911.db2.gz PUCJARLVLVVZCV-KMPOOHAWSA-N 0 0 451.385 1.577 10 0 JDAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(OC)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(OC)cc1 ZINC000020247935 555742439 /nfs/dbraw/zinc/74/24/39/555742439.db2.gz UTKXPQJJSKSQSG-WQJNHMDYSA-N 0 0 475.457 1.316 10 0 JDAERN COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)NCCN3CCOCC3)c2n1C ZINC000020256845 555744162 /nfs/dbraw/zinc/74/41/62/555744162.db2.gz HXORSDGSSJUZPN-UHFFFAOYSA-N 0 0 465.554 1.963 10 0 JDAERN COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccc(O)cc5O4)CC3)nc(N)c2cc1OC ZINC000022060608 555867684 /nfs/dbraw/zinc/86/76/84/555867684.db2.gz CAWNIHKSMVDTKO-HXUWFJFHSA-N 0 0 467.482 1.423 10 0 in-vitro JDAERN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000015721261 555955221 /nfs/dbraw/zinc/95/52/21/555955221.db2.gz TYGHOWWWMTWVKM-HJOGWXRNSA-N 0 0 491.544 1.507 10 0 JDAERN C[C@]12C=CC(=O)OC(C)(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@@]312 ZINC000031457534 556397147 /nfs/dbraw/zinc/39/71/47/556397147.db2.gz LUSHRJRLUBDDTB-WZHVLTKXSA-N 0 0 486.517 1.761 10 0 biogenic JDAERN C[C@]12C=CC(=O)OC(C)(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@@]312 ZINC000031457528 556397225 /nfs/dbraw/zinc/39/72/25/556397225.db2.gz LUSHRJRLUBDDTB-COVCOKGUSA-N 0 0 486.517 1.761 10 0 biogenic JDAERN O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 ZINC000003982517 562931485 /nfs/dbraw/zinc/93/14/85/562931485.db2.gz HBUJYEUPIIJJOS-PBHICJAKSA-N 0 0 465.409 1.326 10 0 investigational JDAERN COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 ZINC000004167279 562932618 /nfs/dbraw/zinc/93/26/18/562932618.db2.gz QYEIXNFTLDOHBA-XJKSGUPXSA-N 0 0 469.903 1.049 10 0 JDAERN Nn1c(=O)c(/C=C/c2c(O)ccc3ccccc32)nnc1Nc1ccc(S(N)(=O)=O)cc1 ZINC000005596497 562934400 /nfs/dbraw/zinc/93/44/00/562934400.db2.gz HMRWKTJAGOOTJI-ZHACJKMWSA-N 0 0 450.480 1.772 10 0 JDAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 ZINC000006577985 562937949 /nfs/dbraw/zinc/93/79/49/562937949.db2.gz VBYFMKDNDUIXBG-UHFFFAOYSA-N 0 0 457.508 1.200 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3ccccc3F)cc2n(C)c(=O)c1=O ZINC000008604377 562946293 /nfs/dbraw/zinc/94/62/93/562946293.db2.gz RJNNHJOXKHHRPP-QGZVFWFLSA-N 0 0 460.487 1.168 10 0 JDAERN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009463491 562956302 /nfs/dbraw/zinc/95/63/02/562956302.db2.gz RIABHAJNMCYDHB-UHFFFAOYSA-N 0 0 498.989 1.944 10 0 JDAERN CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1(C)C ZINC000011592812 562957392 /nfs/dbraw/zinc/95/73/92/562957392.db2.gz PFOLLRNADZZWEX-ACDVHTNFSA-N 0 0 465.528 1.296 10 0 JDAERN CCCCn1c(N)c(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O ZINC000012976808 562961121 /nfs/dbraw/zinc/96/11/21/562961121.db2.gz ZIHPTYVDNYPFIS-UHFFFAOYSA-N 0 0 466.560 1.071 10 0 JDAERN CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000013150506 562961812 /nfs/dbraw/zinc/96/18/12/562961812.db2.gz XLFAEOKBRXPNBY-OAQYLSRUSA-N 0 0 451.506 1.634 10 0 JDAERN CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C ZINC000019796028 563015267 /nfs/dbraw/zinc/01/52/67/563015267.db2.gz PFOLLRNADZZWEX-VODCLGIDSA-N 0 0 465.528 1.296 10 0 JDAERN O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O ZINC000006296541 569588735 /nfs/dbraw/zinc/58/87/35/569588735.db2.gz NCKKSDGYKANBFZ-UHFFFAOYSA-N 0 0 483.546 1.986 10 0 JDAERN CCn1c(N2CCC[C@@H](C(=O)N3CCN(c4cccc(OC)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000065023991 569649907 /nfs/dbraw/zinc/64/99/07/569649907.db2.gz LJPWGUXAAHTPSR-GOSISDBHSA-N 0 0 455.559 1.141 10 0 JDAERN COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3[S@](=O)C2(C)C)cc1 ZINC000035567076 569704887 /nfs/dbraw/zinc/70/48/87/569704887.db2.gz HSSBYPUKMZQQKS-CIIPOXIHSA-N 0 0 470.547 1.544 10 0 JDAERN COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3[S@](=O)C2(C)C)cc1 ZINC000035567080 569704911 /nfs/dbraw/zinc/70/49/11/569704911.db2.gz HSSBYPUKMZQQKS-HTRINZPASA-N 0 0 470.547 1.544 10 0 JDAERN COC(=O)[C@H](CCN[C@@H](CCN1CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O ZINC000035636658 569705778 /nfs/dbraw/zinc/70/57/78/569705778.db2.gz SVKGSFNQTDXHLR-BZSNNMDCSA-N 0 0 472.579 1.587 10 0 in-vitro JDAERN CC(=O)c1ccc(-n2c(=O)c3cc(C)ccc3n(CC(=O)N3CCN(C(C)=O)CC3)c2=O)cc1 ZINC000095549958 569727502 /nfs/dbraw/zinc/72/75/02/569727502.db2.gz MULPMPUAYJADDG-UHFFFAOYSA-N 0 0 462.506 1.354 10 0 JDAERN CC(C)C[C@@H](C(=O)NN1CCOCC1)N1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000035964839 569738286 /nfs/dbraw/zinc/73/82/86/569738286.db2.gz XSSCYLMIGJJWNM-PXNSSMCTSA-N 0 0 475.977 1.911 10 0 JDAERN C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O ZINC000239174525 570049332 /nfs/dbraw/zinc/04/93/32/570049332.db2.gz QEKXMODXZICJEL-HYVJGQCMSA-N 0 0 528.606 1.169 10 0 JDAERN C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O ZINC000097975074 717142073 /nfs/dbraw/zinc/14/20/73/717142073.db2.gz CXPKQHSXFUNBMP-ZROJVYTPSA-O 0 0 457.547 1.282 10 0 JDAERN NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@@H]3N=C(Nc4cccc(C(F)(F)F)c4)S[C@@H]32)CC1 ZINC000015675457 291463861 /nfs/dbraw/zinc/46/38/61/291463861.db2.gz XXRJMLDQZJIDNS-BQJWPVKWSA-N 0 0 486.516 1.423 10 0 biogenic JDAERN COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC)C(C)C ZINC000003839210 194362512 /nfs/dbraw/zinc/36/25/12/194362512.db2.gz YFIWIZBMXOSFQD-JQHSSLGASA-N 0 0 486.541 1.733 10 0 biogenic JDAERN CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc1 ZINC000004259783 194386475 /nfs/dbraw/zinc/38/64/75/194386475.db2.gz KHWSEOBBMUPOGK-ZCLUNYJNSA-N 0 0 494.464 1.926 10 0 biogenic JDAERN Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 ZINC000009961171 195039319 /nfs/dbraw/zinc/03/93/19/195039319.db2.gz ZSRJRHCUWFDYOX-IBGZPJMESA-N 0 0 470.551 1.015 10 0 JDAERN CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609237 195182344 /nfs/dbraw/zinc/18/23/44/195182344.db2.gz HZCXZRZWZQPACI-XMMPIXPASA-N 0 0 472.494 1.823 10 0 JDAERN CCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(=O)OCCOC ZINC000020609441 195182454 /nfs/dbraw/zinc/18/24/54/195182454.db2.gz KDQYVQMCTHOCGW-HXUWFJFHSA-N 0 0 481.299 1.866 10 0 JDAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(O)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(O)cc1 ZINC000020609520 195182808 /nfs/dbraw/zinc/18/28/08/195182808.db2.gz NLBQMFRCIXYNSN-ABPVARSCSA-N 0 0 461.430 1.100 10 0 JDAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCc1c(C)noc1C)N2C(C)=O ZINC000021023660 195268360 /nfs/dbraw/zinc/26/83/60/195268360.db2.gz UQNLYVMFLLOJLJ-OAQYLSRUSA-N 0 0 462.572 1.958 10 0 JDAERN COc1cccc(N2CCN(C(=O)C3=C(C)C(=O)OC34CCN(S(C)(=O)=O)CC4)CC2)c1 ZINC000021887483 195325155 /nfs/dbraw/zinc/32/51/55/195325155.db2.gz QYUHFSMWOVDBAF-UHFFFAOYSA-N 0 0 463.556 1.011 10 0 JDAERN CCCn1c2nn(CC(=O)NCc3ccccc3)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O ZINC000064581159 195445924 /nfs/dbraw/zinc/44/59/24/195445924.db2.gz BFPONCAQPUGDFT-UHFFFAOYSA-N 0 0 490.564 1.923 10 0 JDAERN CC(=O)N1CCOc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3csc(C)n3)c(C)cc21 ZINC000033279581 519604104 /nfs/dbraw/zinc/60/41/04/519604104.db2.gz TUDBXMXHRAKQFU-QGZVFWFLSA-N 0 0 478.596 1.975 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000033291977 519704228 /nfs/dbraw/zinc/70/42/28/519704228.db2.gz ZXRCNRLOZRJRPP-UHFFFAOYSA-N 0 0 488.976 1.828 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2ccccc2c1=O ZINC000033291920 519704471 /nfs/dbraw/zinc/70/44/71/519704471.db2.gz GAIYDGHTVBXEBN-UHFFFAOYSA-N 0 0 466.473 1.503 10 0 JDAERN CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c2ccccc2c1=O ZINC000033291927 519704587 /nfs/dbraw/zinc/70/45/87/519704587.db2.gz MHPBAVNUWHSUNK-UHFFFAOYSA-N 0 0 484.463 1.643 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)Nc3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291969 519733529 /nfs/dbraw/zinc/73/35/29/519733529.db2.gz ZTHYTNUXLOSCAV-UHFFFAOYSA-N 0 0 462.510 1.612 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NCCc3ccccc3)c(=O)n2c2ccccc2c1=O ZINC000033291953 519733558 /nfs/dbraw/zinc/73/35/58/519733558.db2.gz YWXJSYSXLBAHMD-UHFFFAOYSA-N 0 0 490.564 1.332 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n2c2ccccc2c1=O ZINC000033291971 519733735 /nfs/dbraw/zinc/73/37/35/519733735.db2.gz NZKRVLVGILUUDB-UHFFFAOYSA-N 0 0 494.527 1.429 10 0 JDAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)NCc3cccs3)c(=O)n2c2ccccc2c1=O ZINC000033169981 519733815 /nfs/dbraw/zinc/73/38/15/519733815.db2.gz PXIPAZCDYMLNDI-UHFFFAOYSA-N 0 0 482.566 1.351 10 0 JDAERN CC(=O)OC[C@@H]1[C@@H](COC(C)=O)O[C@@H](Sc2ccccn2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000014919975 519756442 /nfs/dbraw/zinc/75/64/42/519756442.db2.gz YNJGUOWSHMZCGU-CJGGRQNCSA-N 0 0 455.485 1.504 10 0 JDAERN CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Nc2c(N)n(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)c1 ZINC000039125237 519758933 /nfs/dbraw/zinc/75/89/33/519758933.db2.gz YVRFZSYEIVXEKS-UHFFFAOYSA-N 0 0 486.868 1.875 10 0 JDAERN CC(=O)Oc1cccc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)c1OC(C)=O ZINC000039125216 519759728 /nfs/dbraw/zinc/75/97/28/519759728.db2.gz ITHAPGDWQVPGSD-UHFFFAOYSA-N 0 0 452.423 1.221 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OC ZINC000020167501 520611116 /nfs/dbraw/zinc/61/11/16/520611116.db2.gz UGEZOHWVCOAHFZ-QHCPKHFHSA-N 0 0 469.450 1.309 10 0 JDAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCOCC3)c21 ZINC000008661264 521156250 /nfs/dbraw/zinc/15/62/50/521156250.db2.gz DVNALRBRWXJFLA-UHFFFAOYSA-N 0 0 459.362 1.771 10 0 JDAERN CCC(=O)OC[C@@H](OC(=O)CC)[C@H]1O[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC ZINC000044608446 521232922 /nfs/dbraw/zinc/23/29/22/521232922.db2.gz FXRJPQKYPCUCSK-JLBFBPAZSA-N 0 0 460.476 1.583 10 0 JDAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)cc2)c2n1C(=O)[C@H](c1ccc(O)cc1)SC=2C(=O)OC ZINC000020167908 521407083 /nfs/dbraw/zinc/40/70/83/521407083.db2.gz AJDALMUULIIEQC-RKCQOLGWSA-N 0 0 494.525 1.897 10 0 JDAERN COCCN1C(=O)C[C@@](CC(=O)N2CCN(C3CCCC3)C(=O)C2)(c2ccccc2Cl)C1=O ZINC000014886303 523798045 /nfs/dbraw/zinc/79/80/45/523798045.db2.gz QDPQVMUICFYLIY-DEOSSOPVSA-N 0 0 475.973 1.987 10 0 JDAERN COc1ccc(CC(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cc1OC ZINC000014530427 523889463 /nfs/dbraw/zinc/88/94/63/523889463.db2.gz VUMADZXBMVPEIB-QFIPXVFZSA-N 0 0 493.564 1.831 10 0 JDAERN COCCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211411 523917537 /nfs/dbraw/zinc/91/75/37/523917537.db2.gz OPNCJUMCDQENRG-JOCHJYFZSA-N 0 0 485.512 1.968 10 0 JDAERN CC[C@H](C)NC(=O)CCn1c2nnc(SCC(=O)NCCCOC)n2c2ccccc2c1=O ZINC000033292162 523969534 /nfs/dbraw/zinc/96/95/34/523969534.db2.gz LUDYDMCUCQHFGF-HNNXBMFYSA-N 0 0 474.587 1.594 10 0 JDAERN COc1ccc(CN2CCn3nc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3C2=O)cc1 ZINC000034830883 524039801 /nfs/dbraw/zinc/03/98/01/524039801.db2.gz ZILFSFIUYIQDKS-UHFFFAOYSA-N 0 0 463.494 1.739 10 0 JDAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCN4CCOCC4)n3c3ccccc3c2=O)cc1 ZINC000020378208 524771303 /nfs/dbraw/zinc/77/13/03/524771303.db2.gz SXZBURKMWARTJZ-UHFFFAOYSA-N 0 0 474.565 1.782 10 0 JDAERN COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1OC ZINC000014981718 525028019 /nfs/dbraw/zinc/02/80/19/525028019.db2.gz NUMGXHYYXVJZIW-MRXNPFEDSA-N 0 0 463.560 1.821 10 0 JDAERN Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)CC2)cc1 ZINC000035349122 525052727 /nfs/dbraw/zinc/05/27/27/525052727.db2.gz LNOFHIVJCBADLD-UHFFFAOYSA-N 0 0 499.637 1.328 10 0 JDAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NCC(C)C)cc1 ZINC000033291956 525107577 /nfs/dbraw/zinc/10/75/77/525107577.db2.gz ANFDDGZQFXVHGT-UHFFFAOYSA-N 0 0 476.537 1.920 10 0 JDAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NC(C)C)cc1F ZINC000033291922 525108155 /nfs/dbraw/zinc/10/81/55/525108155.db2.gz RAHHCARJXAQDAH-UHFFFAOYSA-N 0 0 480.500 1.812 10 0 JDAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCC(=O)NC[C@H]3CCCO3)n12 ZINC000033292184 526216687 /nfs/dbraw/zinc/21/66/87/526216687.db2.gz XQJBJOABPOZKGB-MRXNPFEDSA-N 0 0 486.598 1.655 10 0 JDAERN O=C(CCn1c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2c2ccccc2c1=O)NC1CCCC1 ZINC000033292173 526669896 /nfs/dbraw/zinc/66/98/96/526669896.db2.gz BAJOHGMDMZMVOL-KRWDZBQOSA-N 0 0 498.609 1.880 10 0 JDAERN O=C(CCn1c2nnc(SCC(=O)NC[C@H]3CCCO3)n2c2ccccc2c1=O)NC1CCCC1 ZINC000033292174 526670492 /nfs/dbraw/zinc/67/04/92/526670492.db2.gz BAJOHGMDMZMVOL-QGZVFWFLSA-N 0 0 498.609 1.880 10 0 JDAERN O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc(CN4CCOCC4)cc3)CO[C@H]12 ZINC000020504732 527513474 /nfs/dbraw/zinc/51/34/74/527513474.db2.gz CALPLIOJNPHNST-WBADGQHESA-N 0 0 498.584 1.939 10 0 JDAERN Cn1nc(C(=O)N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c2c1CCN(C(=O)c1ccccc1)C2 ZINC000033280424 527540753 /nfs/dbraw/zinc/54/07/53/527540753.db2.gz UMPNNJVRWRZOGZ-HXUWFJFHSA-N 0 0 479.581 1.766 10 0 JDAERN Cn1nc(C(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)c2c1CCN(C(=O)c1ccccc1)C2 ZINC000033280423 527540909 /nfs/dbraw/zinc/54/09/09/527540909.db2.gz UMPNNJVRWRZOGZ-FQEVSTJZSA-N 0 0 479.581 1.766 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N[C@@H](C(=O)Nc3cccnc3)c3ccccc3)cc2c(=O)n(C)c1=O ZINC000006578019 554553856 /nfs/dbraw/zinc/55/38/56/554553856.db2.gz LARHKTWLFSWTEW-HXUWFJFHSA-N 0 0 479.518 1.291 10 0 aggregator JDAERN NC(=O)[C@@H]1CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc2O1 ZINC000009463044 555232693 /nfs/dbraw/zinc/23/26/93/555232693.db2.gz FPWRFRIONCBEBV-SFHVURJKSA-N 0 0 454.508 1.127 10 0 JDAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCOCC3)c21 ZINC000020114064 555651790 /nfs/dbraw/zinc/65/17/90/555651790.db2.gz CUZXXXDXCHCRNT-UHFFFAOYSA-N 0 0 460.394 1.749 10 0 JDAERN CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)O1)c1ccccc1N(C)C(N)=C2C(=O)OCC ZINC000020167524 555678061 /nfs/dbraw/zinc/67/80/61/555678061.db2.gz YGMHRHWOACZAHX-HSZRJFAPSA-N 0 0 458.467 1.435 10 0 JDAERN CCC(=O)N1CCc2cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)ccc21 ZINC000020181976 555689632 /nfs/dbraw/zinc/68/96/32/555689632.db2.gz HGRYNABCBFDBPF-UHFFFAOYSA-N 0 0 455.536 1.588 10 0 JDAERN Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cccnc3)cc2oc1=O ZINC000020284538 555753867 /nfs/dbraw/zinc/75/38/67/555753867.db2.gz VOEWVPZEBSVMNQ-LJQANCHMSA-N 0 0 466.519 1.733 10 0 JDAERN C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccc2c(c1)OCCO2 ZINC000020530450 555797469 /nfs/dbraw/zinc/79/74/69/555797469.db2.gz NFWWOXBKJPMQOX-AWEZNQCLSA-N 0 0 457.508 1.845 10 0 JDAERN C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)c1ccc2c(c1)OCCO2 ZINC000020530449 555797505 /nfs/dbraw/zinc/79/75/05/555797505.db2.gz NFWWOXBKJPMQOX-CQSZACIVSA-N 0 0 457.508 1.845 10 0 JDAERN COCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(=O)OC ZINC000020569007 555822890 /nfs/dbraw/zinc/82/28/90/555822890.db2.gz FWIZPGKSBNTYSM-LJQANCHMSA-N 0 0 467.272 1.476 10 0 JDAERN COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1OC ZINC000025159454 556198791 /nfs/dbraw/zinc/19/87/91/556198791.db2.gz ZNLHFWJXWIOBTD-UHFFFAOYSA-N 0 0 498.569 1.443 10 0 JDAERN CCOC(=O)[C@@H]1CCCN(C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1 ZINC000008588787 562941627 /nfs/dbraw/zinc/94/16/27/562941627.db2.gz XWDGVBYEEHBERS-GFCCVEGCSA-N 0 0 458.920 1.636 10 0 JDAERN Cc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 ZINC000008598124 562944973 /nfs/dbraw/zinc/94/49/73/562944973.db2.gz AKHBIKWKGSWEFW-UHFFFAOYSA-N 0 0 470.551 1.809 10 0 JDAERN Cc1sc2ncn(CC(=O)NCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c1C ZINC000010013209 562957196 /nfs/dbraw/zinc/95/71/96/562957196.db2.gz VMNLCJAASTWAKI-UHFFFAOYSA-N 0 0 457.531 1.679 10 0 JDAERN COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2 ZINC000013308555 562961905 /nfs/dbraw/zinc/96/19/05/562961905.db2.gz MDUQIEXQKMPARD-DZGCQCFKSA-N 0 0 476.125 1.490 10 0 in-vivo JDAERN Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc54)CC3)[nH]c(=O)c2c1C ZINC000019561133 563014995 /nfs/dbraw/zinc/01/49/95/563014995.db2.gz ZOMFWZIRMNGFKH-UHFFFAOYSA-N 0 0 460.541 1.644 10 0 JDAERN CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000044170949 563171870 /nfs/dbraw/zinc/17/18/70/563171870.db2.gz GYORARISFGRNMU-CWVYHPPDSA-N 0 0 452.503 1.124 10 0 JDAERN CN(C)C(=O)c1cc([N-]S(=O)(=O)c2ccc(Br)s2)cnc1N1CC[NH2+]CC1 ZINC000065025205 569650210 /nfs/dbraw/zinc/65/02/10/569650210.db2.gz PGMBNJITOVAURK-UHFFFAOYSA-N 0 0 474.406 1.818 10 0 JDAERN Cn1nc(C(=O)N2CCCC2)c2c1CCN(Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C2 ZINC000035527100 569699001 /nfs/dbraw/zinc/69/90/01/569699001.db2.gz NPEJMPFEKIAGNQ-UHFFFAOYSA-N 0 0 450.587 1.602 10 0 JDAERN COc1ccc(COC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3[S@](=O)C2(C)C)cc1 ZINC000035567083 569704903 /nfs/dbraw/zinc/70/49/03/569704903.db2.gz HSSBYPUKMZQQKS-KTSSKBEYSA-N 0 0 470.547 1.544 10 0 JDAERN COC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077284917 569705353 /nfs/dbraw/zinc/70/53/53/569705353.db2.gz JCBSQLMOJQIIBN-VDRZXAFZSA-N 0 0 454.428 1.075 10 0 in-vitro JDAERN CC[N@H+](CCCc1ccccc1)CCCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000077293530 569705796 /nfs/dbraw/zinc/70/57/96/569705796.db2.gz ROSKDYIQPTYGEV-TYUWDEHNSA-N 0 0 473.566 1.845 10 0 in-vitro JDAERN C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC(C)(C)[C@H]1CC3 ZINC000169656279 569868448 /nfs/dbraw/zinc/86/84/48/569868448.db2.gz YCCXOTBTLJGELG-ULWJZUEGSA-N 0 0 468.631 1.965 10 0 JDAERN