smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)CC1 ZINC000004104049 194378087 /nfs/dbraw/zinc/37/80/87/194378087.db2.gz UPRDAVHBTTWDOY-GFCCVEGCSA-N 0 0 474.377 2.209 10 0 JEAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC4(CC3)OCCO4)c21 ZINC000004758842 194395053 /nfs/dbraw/zinc/39/50/53/194395053.db2.gz DEDGQPNCAYQORJ-UHFFFAOYSA-N 0 0 471.373 2.276 10 0 JEAERN CCOC(=O)C1=C(C)OC(=O)[C@@]12c1cc(Br)ccc1NC(N)=C2C(=O)OCC ZINC000020609469 195182498 /nfs/dbraw/zinc/18/24/98/195182498.db2.gz AYIZCIHMZUWDIV-IBGZPJMESA-N 0 0 451.273 2.240 10 0 JEAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C)n2-c2oc(N)nc2[C@@H]1c1ccccc1C ZINC000020609532 195182743 /nfs/dbraw/zinc/18/27/43/195182743.db2.gz ZSBRFZSGKXLOAY-HJDVLLJCSA-N 0 0 457.486 2.306 10 0 JEAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3cccc(C)c3)n2-c2oc(N)nc2[C@H]1c1cccc(C)c1 ZINC000020609527 195182748 /nfs/dbraw/zinc/18/27/48/195182748.db2.gz YRBNGNVPJNJGJE-BIRYMOPTSA-N 0 0 457.486 2.306 10 0 JEAERN CCCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O ZINC000064581160 195445930 /nfs/dbraw/zinc/44/59/30/195445930.db2.gz BPBUPMJLDQCDBY-UHFFFAOYSA-N 0 0 482.585 2.056 10 0 JEAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC3CCCCC3)nc1n(CC(C)C)c2=O ZINC000064581205 195445939 /nfs/dbraw/zinc/44/59/39/195445939.db2.gz IEZBPSXICTZSOS-KRWDZBQOSA-N 0 0 496.612 2.444 10 0 JEAERN CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CS(=O)(=O)C2 ZINC000008661856 519172975 /nfs/dbraw/zinc/17/29/75/519172975.db2.gz UPVADQLXFYZRKM-UHFFFAOYSA-N 0 0 466.585 2.103 10 0 JEAERN COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1cccc(F)c1F)CC2 ZINC000014964356 521782136 /nfs/dbraw/zinc/78/21/36/521782136.db2.gz IDCQQZDYLIJDFK-KRWDZBQOSA-N 0 0 490.503 2.488 10 0 JEAERN COCCNC(=O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1 ZINC000033255665 523919063 /nfs/dbraw/zinc/91/90/63/523919063.db2.gz ONOQBYRBFFSKRF-IBGZPJMESA-N 0 0 460.600 2.388 10 0 JEAERN O=C(c1nn(CCc2ccccc2)c2c1CN(Cc1ccccn1)CC2)N1CCNC(=O)CC1 ZINC000014748029 526927357 /nfs/dbraw/zinc/92/73/57/526927357.db2.gz UAPHANZURMLEEX-UHFFFAOYSA-N 0 0 458.566 2.041 10 0 JEAERN O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1 ZINC000008296204 527197863 /nfs/dbraw/zinc/19/78/63/527197863.db2.gz QLFFSAGPEUEPAQ-FNAHDJPLSA-N 0 0 470.526 2.349 10 0 JEAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCCOC)c21 ZINC000009841401 555544255 /nfs/dbraw/zinc/54/42/55/555544255.db2.gz HYVPSDJTVITGKY-UHFFFAOYSA-N 0 0 461.378 2.065 10 0 JEAERN CCOC(=O)c1c(N)/c(=C\c2ccco2)c2n1C(=O)[C@H](c1ccco1)SC=2C(=O)OC(C)C ZINC000020167949 555678315 /nfs/dbraw/zinc/67/83/15/555678315.db2.gz ANTYDTBNHQPZHS-VUVZNRFTSA-N 0 0 470.503 2.450 10 0 JEAERN CC(=O)SC[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1O ZINC000004095639 560193482 /nfs/dbraw/zinc/19/34/82/560193482.db2.gz HGABMNDIYGDWKT-HSALFYBXSA-N 0 0 486.546 2.470 10 0 in-vitro JEAERN CCOCCCNC(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000008811787 562954961 /nfs/dbraw/zinc/95/49/61/562954961.db2.gz HBMBYKCVPRTBSV-UHFFFAOYSA-N 0 0 477.583 2.489 10 0 JEAERN CN1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 ZINC000010187141 562957188 /nfs/dbraw/zinc/95/71/88/562957188.db2.gz MNUDOWXEJTXZPR-LLVKDONJSA-N 0 0 489.044 2.342 10 0 JEAERN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccsc3)C2)nn1 ZINC000012217334 562959351 /nfs/dbraw/zinc/95/93/51/562959351.db2.gz XXEZPEIGMUOIMP-PXNSSMCTSA-N 0 0 455.540 2.267 10 0 JEAERN O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)NCc1ccc2c(c1)OCO2 ZINC000067219296 569680627 /nfs/dbraw/zinc/68/06/27/569680627.db2.gz PSTGWUCFQYMGDU-UHFFFAOYSA-N 0 0 488.435 2.397 10 0 JEAERN COC(=O)[C@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000077272457 569705333 /nfs/dbraw/zinc/70/53/33/569705333.db2.gz ZDYOCWILIJFUOR-SOQGYENJSA-N 0 0 485.533 2.494 10 0 in-vitro JEAERN CCOC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)CC1 ZINC000045913558 569840214 /nfs/dbraw/zinc/84/02/14/569840214.db2.gz YYQLUMHUMGQVJN-UHFFFAOYSA-N 0 0 486.388 2.211 10 0 JEAERN COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000103539689 291473206 /nfs/dbraw/zinc/47/32/06/291473206.db2.gz SEBFKMXJBCUCAI-KTJVCJKDSA-N 0 0 482.441 2.363 10 0 biogenic,in-vivo JEAERN CCOC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccccc2)S1 ZINC000020609504 195182801 /nfs/dbraw/zinc/18/28/01/195182801.db2.gz COYSZCGBBWZETE-PVGBUVFQSA-N 0 0 462.527 2.485 10 0 JEAERN CCOC(=O)C1=c2/c(=C/c3ccccc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccccc2)S1 ZINC000020609505 195182812 /nfs/dbraw/zinc/18/28/12/195182812.db2.gz COYSZCGBBWZETE-UEBLJOKOSA-N 0 0 462.527 2.485 10 0 JEAERN CC(C)OCCCn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2ccccc2c1=O ZINC000064580726 195445022 /nfs/dbraw/zinc/44/50/22/195445022.db2.gz XGXZEKQYHXMXBM-UHFFFAOYSA-N 0 0 453.474 2.404 10 0 JEAERN CC(=O)c1ccc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2cc(C)on2)cc1 ZINC000038804607 518357783 /nfs/dbraw/zinc/35/77/83/518357783.db2.gz VGNSYFXIZGAYAE-IBGZPJMESA-N 0 0 456.499 2.233 10 0 JEAERN CC(C)CCn1c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)n2c2ccccc2c1=O ZINC000035479962 519700444 /nfs/dbraw/zinc/70/04/44/519700444.db2.gz BPEMVHMRVPMQEB-UHFFFAOYSA-N 0 0 492.555 2.345 10 0 JEAERN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1ccccc1Cl ZINC000020284870 519799501 /nfs/dbraw/zinc/79/95/01/519799501.db2.gz ANPNZNBCRDOQEN-GOSISDBHSA-N 0 0 451.932 2.404 10 0 JEAERN CCOC(=O)C1CCN(C(=O)[C@@H](C)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000035459665 520564120 /nfs/dbraw/zinc/56/41/20/520564120.db2.gz DBWQCIAIYNFLKN-AWEZNQCLSA-N 0 0 455.577 2.130 10 0 JEAERN CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000023453445 520716456 /nfs/dbraw/zinc/71/64/56/520716456.db2.gz NOPSOLGRQUJYJX-UHFFFAOYSA-N 0 0 492.989 2.093 10 0 JEAERN CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ncccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O ZINC000014989174 521522145 /nfs/dbraw/zinc/52/21/45/521522145.db2.gz IDGHTMQJFNEJFI-QFIPXVFZSA-N 0 0 475.471 2.251 10 0 JEAERN CCCN1C(=O)c2c(C(=O)NCc3cccnc3)ncn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000064953269 521702199 /nfs/dbraw/zinc/70/21/99/521702199.db2.gz OHCWTCJPRIQEAG-RUZDIDTESA-N 0 0 478.528 2.288 10 0 JEAERN COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@H]1CCCO1)CC2 ZINC000012245614 521788209 /nfs/dbraw/zinc/78/82/09/521788209.db2.gz DXIRMTCIJGXQLY-QGZVFWFLSA-N 0 0 496.582 2.259 10 0 JEAERN COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)ccc1O ZINC000014984514 522964226 /nfs/dbraw/zinc/96/42/26/522964226.db2.gz FDQAOULAVFHKBX-HVHOJJEHSA-N 0 0 482.441 2.363 10 0 JEAERN COc1ccc(CCNC(=O)N2CCN(c3ncccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000022651419 523962231 /nfs/dbraw/zinc/96/22/31/523962231.db2.gz UUNJQSGIPUMRJB-NRFANRHFSA-N 0 0 467.570 2.073 10 0 JEAERN Cc1cccc(Cn2c(=O)c(C(=O)N3CCN(C)CC3)nn(-c3ccc(C)c(Cl)c3)c2=O)c1 ZINC000036089184 524488567 /nfs/dbraw/zinc/48/85/67/524488567.db2.gz DLMDNYSNQBXPTD-UHFFFAOYSA-N 0 0 467.957 2.100 10 0 JEAERN Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4ccc(N5CCOCC5)nn4)C3)CC2)c1C ZINC000033261608 524547815 /nfs/dbraw/zinc/54/78/15/524547815.db2.gz PWDWYPIFTSSMCM-JOCHJYFZSA-N 0 0 464.614 2.495 10 0 JEAERN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)c(C)c1 ZINC000048512832 525452481 /nfs/dbraw/zinc/45/24/81/525452481.db2.gz FSDHVYMWLPQIBS-UHFFFAOYSA-N 0 0 461.569 2.389 10 0 JEAERN O=C(c1noc2c1CCCC2)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 ZINC000014744785 526930171 /nfs/dbraw/zinc/93/01/71/526930171.db2.gz SXFHZJNKYBQQDU-UHFFFAOYSA-N 0 0 475.549 2.469 10 0 JEAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N(C)C2=O ZINC000020114172 555651690 /nfs/dbraw/zinc/65/16/90/555651690.db2.gz COXRWHUPANNWGH-RTWAWAEBSA-N 0 0 459.568 2.124 10 0 JEAERN CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccs3)n2-c2oc(N)nc2[C@@H]1Cc1cccs1 ZINC000020549767 555806696 /nfs/dbraw/zinc/80/66/96/555806696.db2.gz SIHRJEUCYANPFF-MFYHJKBNSA-N 0 0 469.544 2.395 10 0 JEAERN COCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020569009 555822887 /nfs/dbraw/zinc/82/28/87/555822887.db2.gz KXRVZEMTXADMOI-OAQYLSRUSA-N 0 0 495.326 2.255 10 0 JEAERN COCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020569008 555822897 /nfs/dbraw/zinc/82/28/97/555822897.db2.gz KXRVZEMTXADMOI-NRFANRHFSA-N 0 0 495.326 2.255 10 0 JEAERN CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(C3CC3)C4=O)C2)CC1 ZINC000015003685 555848951 /nfs/dbraw/zinc/84/89/51/555848951.db2.gz BWMPCWOBVZXQDB-QGZVFWFLSA-N 0 0 453.539 2.463 10 0 JEAERN Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)CN1C(=O)c3ccccc3C1=O)C2 ZINC000011912710 555861736 /nfs/dbraw/zinc/86/17/36/555861736.db2.gz UZDIWVTUKDCILD-UHFFFAOYSA-N 0 0 488.569 2.491 10 0 JEAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCC1)CN(C(=O)c1cn3ccccc3n1)CC2 ZINC000012240388 555944920 /nfs/dbraw/zinc/94/49/20/555944920.db2.gz ZCDZPQFRJURWLP-UHFFFAOYSA-N 0 0 474.564 2.165 10 0 JEAERN Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4C)CC2)c1C ZINC000063494737 569615314 /nfs/dbraw/zinc/61/53/14/569615314.db2.gz BPLPKGRMZGXVGK-UHFFFAOYSA-N 0 0 487.608 2.069 10 0 JEAERN CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCNCC3)ccc1OCC)[nH]c2=S ZINC000034312345 569639982 /nfs/dbraw/zinc/63/99/82/569639982.db2.gz VMDTWBKYCKLNLA-UHFFFAOYSA-N 0 0 476.628 2.264 10 0 in-vitro JEAERN O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000035944178 569731701 /nfs/dbraw/zinc/73/17/01/569731701.db2.gz FUBVQTVPKVXCIU-QPPBQGQZSA-N 0 0 472.501 2.347 10 0 JEAERN CCN(CCC(=O)NC[C@@H]1CCCO1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000037576889 569796133 /nfs/dbraw/zinc/79/61/33/569796133.db2.gz NOWAJWHWZCJACZ-FQEVSTJZSA-N 0 0 485.560 2.216 10 0 JEAERN C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(CCO)CC2)c1)c1ccccc1 ZINC000048534021 569846220 /nfs/dbraw/zinc/84/62/20/569846220.db2.gz REIJRMFQWJDJNK-INIZCTEOSA-N 0 0 451.976 2.130 10 0 JEAERN O=C(NCc1ccccc1)[C@H]1[C@H](C(=O)NCc2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000198683461 569873844 /nfs/dbraw/zinc/87/38/44/569873844.db2.gz GHJLLBAYHBBKLA-XZOQPEGZSA-N 0 0 455.514 2.216 10 0 JEAERN COc1c2c(c(C)c3c1C[C@H]1[C@@](C)(C[C@H](O)[C@@]45O[C@@](OC)(C[C@H](O)[C@@]14C)OC5(C)C)O3)COC2=O ZINC000247973597 571854149 /nfs/dbraw/zinc/85/41/49/571854149.db2.gz UHBMKIHOBUKYRH-NAPYEFGPSA-N 0 0 490.549 2.384 10 0 endogenous,in-man JEAERN COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@@H](CC(C)C)N[C@@H]21)n1cnc2ccccc2c1=O ZINC000107428720 291471554 /nfs/dbraw/zinc/47/15/54/291471554.db2.gz XSMFFOWECZCAFL-RHUJPPKVSA-N 0 0 476.533 2.079 10 0 biogenic JEAERN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000635580 193866381 /nfs/dbraw/zinc/86/63/81/193866381.db2.gz PQWQWSWFSOOKNZ-CNSVBDKNSA-N 0 0 450.516 2.425 10 0 JEAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)c21 ZINC000002494243 194161732 /nfs/dbraw/zinc/16/17/32/194161732.db2.gz OEACBEADGXKZSI-UHFFFAOYSA-N 0 0 482.356 2.098 10 0 JEAERN CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1 ZINC000004034333 194370851 /nfs/dbraw/zinc/37/08/51/194370851.db2.gz HZHQPFPJCPBYII-UHFFFAOYSA-N 0 0 474.377 2.211 10 0 JEAERN CCn1cc(C(=O)NC[C@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 ZINC000004101820 194377874 /nfs/dbraw/zinc/37/78/74/194377874.db2.gz IMTHOESMFQVDIC-QGZVFWFLSA-N 0 0 461.584 2.351 10 0 JEAERN COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCC3)c3ccccc3c2=O)c(OC)c1 ZINC000009775981 194953306 /nfs/dbraw/zinc/95/33/06/194953306.db2.gz BTOCTOGPWLUONE-UHFFFAOYSA-N 0 0 450.495 2.145 10 0 JEAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)NC3CCCCC3)nc1n(CC(C)C)c2=O ZINC000064581204 195445901 /nfs/dbraw/zinc/44/59/01/195445901.db2.gz IEZBPSXICTZSOS-QGZVFWFLSA-N 0 0 496.612 2.444 10 0 JEAERN CCCn1c2nn(CC(=O)N(C)c3ccccc3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000064581107 195445984 /nfs/dbraw/zinc/44/59/84/195445984.db2.gz QNDIRETZKPPDGI-QGZVFWFLSA-N 0 0 490.564 2.412 10 0 JEAERN CC(C)NC(=O)CCn1c2nn(CC(=O)Nc3ccccc3Cl)c(=O)n2c2ccccc2c1=O ZINC000033291902 519704401 /nfs/dbraw/zinc/70/44/01/519704401.db2.gz YEHQJYRZTKPUQP-UHFFFAOYSA-N 0 0 482.928 2.018 10 0 JEAERN CCN1C(=O)C[C@](CC(=O)N2CCN(c3cnccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O ZINC000012331780 521524220 /nfs/dbraw/zinc/52/42/20/521524220.db2.gz QRWRZHXRFLOQSD-JOCHJYFZSA-N 0 0 475.471 2.251 10 0 JEAERN CCS(=O)(=O)Nc1cc(CNC(=O)CCc2nc3cc(F)ccc3[nH]2)cc(C(=O)OC)c1 ZINC000014987294 521684298 /nfs/dbraw/zinc/68/42/98/521684298.db2.gz KOWDLCINBODNBT-UHFFFAOYSA-N 0 0 462.503 2.499 10 0 JEAERN COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)Cc1cccc(F)c1F)CC2 ZINC000014964360 521780953 /nfs/dbraw/zinc/78/09/53/521780953.db2.gz IDCQQZDYLIJDFK-QGZVFWFLSA-N 0 0 490.503 2.488 10 0 JEAERN CC[C@@H](C)NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC1CCCC1 ZINC000033292085 522172067 /nfs/dbraw/zinc/17/20/67/522172067.db2.gz KDEOUGIFWAAZAN-OAHLLOKOSA-N 0 0 470.599 2.500 10 0 JEAERN COCCCN1C(=O)C[C@](CC(=O)NCCSc2nccn2C)(c2ccccc2C)C1=O ZINC000014983937 523286496 /nfs/dbraw/zinc/28/64/96/523286496.db2.gz NYQUFGHLEPGIFS-HSZRJFAPSA-N 0 0 458.584 2.060 10 0 JEAERN COc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)c(OC)n1 ZINC000014740594 523666630 /nfs/dbraw/zinc/66/66/30/523666630.db2.gz FDLVQWXKCOKWQI-UHFFFAOYSA-N 0 0 491.548 2.015 10 0 JEAERN Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4ccc(N5CCOCC5)nn4)C3)CC2)c1C ZINC000033261609 524550310 /nfs/dbraw/zinc/55/03/10/524550310.db2.gz PWDWYPIFTSSMCM-QFIPXVFZSA-N 0 0 464.614 2.495 10 0 JEAERN O=C([C@@H]1CCCN(c2ccccn2)C1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)NC2=O)CC1 ZINC000012511652 526468939 /nfs/dbraw/zinc/46/89/39/526468939.db2.gz LWOXGJBJMWKOCK-FQRUVTKNSA-N 0 0 461.566 2.358 10 0 JEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCCN1CCOCC1 ZINC000020378178 526666333 /nfs/dbraw/zinc/66/63/33/526666333.db2.gz GUWFIPPQUYWAIA-UHFFFAOYSA-N 0 0 492.555 2.003 10 0 JEAERN CCCn1c2nc(C(F)(F)F)n(CCOC)c2c(=O)n(CC(=O)N2c3ccccc3C[C@@H]2C)c1=O ZINC000009492614 555272858 /nfs/dbraw/zinc/27/28/58/555272858.db2.gz BMOQICOOHQGORW-AWEZNQCLSA-N 0 0 493.486 2.413 10 0 JEAERN CN(C)C(=O)CCC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 ZINC000011839746 555832822 /nfs/dbraw/zinc/83/28/22/555832822.db2.gz RXHCWZCEVSVAIZ-UHFFFAOYSA-N 0 0 466.513 2.139 10 0 JEAERN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1Cc2ccccc2C1 ZINC000011909538 555856726 /nfs/dbraw/zinc/85/67/26/555856726.db2.gz JEEUJDXXWVGNMH-NRSPTQNISA-N 0 0 457.621 2.087 10 0 JEAERN CCOC(=O)[C@H]1C(c2cccs2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000012367875 555960456 /nfs/dbraw/zinc/96/04/56/555960456.db2.gz SXFBEYKGGVXSAD-YXUAGCMTSA-N 0 0 479.395 2.295 10 0 JEAERN COCCN(CC(=O)N1CC(=O)N(c2ccc(Cl)cc2)C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000016613348 556148343 /nfs/dbraw/zinc/14/83/43/556148343.db2.gz LQXSYBVTHQBOPT-UHFFFAOYSA-N 0 0 486.377 2.463 10 0 JEAERN CCOC(=O)c1csc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000027528297 556290247 /nfs/dbraw/zinc/29/02/47/556290247.db2.gz UETKWZANQQAUQF-UHFFFAOYSA-N 0 0 468.582 2.231 10 0 JEAERN CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3CC[C@H](C)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004102151 560196508 /nfs/dbraw/zinc/19/65/08/560196508.db2.gz WRILMBKQMSIVJG-CUBFQIDASA-N 0 0 498.525 2.009 10 0 in-vitro JEAERN CO[C@H]1C=C[C@@]23c4cc5c(cc4C(=O)N(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 ZINC000004102436 560196921 /nfs/dbraw/zinc/19/69/21/560196921.db2.gz SWPVBBHHDCMHLN-IRJLPVGZSA-N 0 0 462.502 2.241 10 0 in-vitro JEAERN COc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(OC)c1 ZINC000006577563 562937763 /nfs/dbraw/zinc/93/77/63/562937763.db2.gz AHUSJAKDBBEFEV-HXUWFJFHSA-N 0 0 459.524 2.380 10 0 JEAERN CCOC(=O)/C=c1\s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1 ZINC000018157802 563014552 /nfs/dbraw/zinc/01/45/52/563014552.db2.gz LQMIOGNVEYALRB-QDTGDTQYSA-N 0 0 480.464 2.010 10 0 JEAERN O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000035944181 569731737 /nfs/dbraw/zinc/73/17/37/569731737.db2.gz FUBVQTVPKVXCIU-ZJSXRUAMSA-N 0 0 472.501 2.347 10 0 JEAERN COc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCc2cccnc2)C(=O)CO3)c1 ZINC000037512969 569792456 /nfs/dbraw/zinc/79/24/56/569792456.db2.gz OCEFRMYGHQFKOB-UHFFFAOYSA-N 0 0 461.474 2.394 10 0 JEAERN C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(CCO)CC2)c1)c1ccccc1 ZINC000048534024 569846245 /nfs/dbraw/zinc/84/62/45/569846245.db2.gz REIJRMFQWJDJNK-MRXNPFEDSA-N 0 0 451.976 2.130 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3ccc(F)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000064581061 195445743 /nfs/dbraw/zinc/44/57/43/195445743.db2.gz WFEOWMDNYCMETE-UHFFFAOYSA-N 0 0 480.500 2.137 10 0 JEAERN COc1ccc(-c2ccc(N3CCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)C4CC4)CC3)nn2)cc1 ZINC000036065265 523137292 /nfs/dbraw/zinc/13/72/92/523137292.db2.gz MLMJSJOWXMSOPJ-QFIPXVFZSA-N 0 0 479.581 2.218 10 0 JEAERN COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1OC ZINC000004143682 523953957 /nfs/dbraw/zinc/95/39/57/523953957.db2.gz FQBGFRTUAOHRCD-UHFFFAOYSA-N 0 0 453.605 2.195 10 0 JEAERN COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n12 ZINC000039983614 523998685 /nfs/dbraw/zinc/99/86/85/523998685.db2.gz YHPOWOCIAFVYGS-FEZRECEBSA-N 0 0 472.469 2.460 10 0 JEAERN CN1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccccn4)C3)cc2C(C)(C)C1=O ZINC000020487928 524032701 /nfs/dbraw/zinc/03/27/01/524032701.db2.gz XTKFGNWEYPGCTE-MRXNPFEDSA-N 0 0 456.568 2.053 10 0 JEAERN COc1ccc(OC)c(CC(=O)N2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)c1 ZINC000012217268 524811336 /nfs/dbraw/zinc/81/13/36/524811336.db2.gz XFBGCSOZMICMRO-FQEVSTJZSA-N 0 0 493.560 2.370 10 0 JEAERN C[C@@]1(C(=O)NCc2ccc(F)cc2)Cn2cnc(C(=O)NCc3cccnc3)c2C(=O)N1C1CC1 ZINC000064954015 525802675 /nfs/dbraw/zinc/80/26/75/525802675.db2.gz HINVZLXXZXQEIA-VWLOTQADSA-N 0 0 476.512 2.041 10 0 JEAERN COc1cccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1 ZINC000008595933 525995165 /nfs/dbraw/zinc/99/51/65/525995165.db2.gz HLGZQRLUQNJZOQ-QFIPXVFZSA-N 0 0 459.568 2.224 10 0 JEAERN O=C([C@@H]1CNC(=O)C1)N1CCc2c(cc(Cc3ccccc3F)c(=O)n2Cc2cccnc2)C1 ZINC000014753721 526491013 /nfs/dbraw/zinc/49/10/13/526491013.db2.gz DNXVCINICCDYNZ-FQEVSTJZSA-N 0 0 460.509 2.042 10 0 JEAERN O=C(CF)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 ZINC000025667958 526692103 /nfs/dbraw/zinc/69/21/03/526692103.db2.gz AZSXOQSYRMGNPE-VXKWHMMOSA-N 0 0 455.530 2.296 10 0 JEAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c21 ZINC000009777203 555496008 /nfs/dbraw/zinc/49/60/08/555496008.db2.gz JAKYFYHPFQPKKO-ZBFHGGJFSA-N 0 0 492.395 2.328 10 0 JEAERN COC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@@H](Cc1cccs1)SC=2C(=O)OC ZINC000020220581 555717112 /nfs/dbraw/zinc/71/71/12/555717112.db2.gz XIIOEFVFBRHGIN-KADHNRKRSA-N 0 0 474.585 2.088 10 0 JEAERN CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020583202 555836526 /nfs/dbraw/zinc/83/65/26/555836526.db2.gz JTVIBDQPXVZYAP-RUZDIDTESA-N 0 0 486.521 2.213 10 0 JEAERN CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(C3CC3)C4=O)C2)CC1 ZINC000015003688 555848896 /nfs/dbraw/zinc/84/88/96/555848896.db2.gz BWMPCWOBVZXQDB-KRWDZBQOSA-N 0 0 453.539 2.463 10 0 JEAERN O=C(OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000022058326 555867590 /nfs/dbraw/zinc/86/75/90/555867590.db2.gz DBSVRWFIIMWGLT-MMOPVJDHSA-N 0 0 472.400 2.152 10 0 in-vitro JEAERN COC(=O)c1c2c(sc1S(=O)(=O)NCc1ccccc1)CN(C(=O)c1csnn1)CC2 ZINC000015072368 555871270 /nfs/dbraw/zinc/87/12/70/555871270.db2.gz OQEMLUTUTHPKJX-UHFFFAOYSA-N 0 0 478.577 2.063 10 0 JEAERN CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(CC(=O)N(CCC(N)=O)c2ccccc2)CC1 ZINC000022931771 555984823 /nfs/dbraw/zinc/98/48/23/555984823.db2.gz GCGDOKUPGFEAMQ-DEOSSOPVSA-N 0 0 487.000 2.470 10 0 JEAERN Cc1cc2n(n1)c(=O)cc(C)n2CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000032909282 556532826 /nfs/dbraw/zinc/53/28/26/556532826.db2.gz WNXZTNFPKCCFIE-IYBDPMFKSA-N 0 0 471.583 2.418 10 0 JEAERN Cc1cc2n(n1)c(=O)cc(C)n2CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000032909281 556532838 /nfs/dbraw/zinc/53/28/38/556532838.db2.gz WNXZTNFPKCCFIE-HZPDHXFCSA-N 0 0 471.583 2.418 10 0 JEAERN CC(=O)SC[C@H]1[C@H](c2ccc3c(c2)OCO3)C[C@@H](C(=O)NCC(=O)OCc2ccccc2)N1O ZINC000004095638 560193489 /nfs/dbraw/zinc/19/34/89/560193489.db2.gz HGABMNDIYGDWKT-UFYCRDLUSA-N 0 0 486.546 2.470 10 0 in-vitro JEAERN Cn1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)c2c1CCN(C(=O)c1ccccc1F)C2 ZINC000064565658 569619192 /nfs/dbraw/zinc/61/91/92/569619192.db2.gz USNYVNDFURPWHV-QGZVFWFLSA-N 0 0 467.545 2.232 10 0 JEAERN COc1cccc(OC)c1C(=O)N1CCN(C[C@H]2CN(C(=O)c3ccccc3F)CCO2)CC1 ZINC000034686108 569645168 /nfs/dbraw/zinc/64/51/68/569645168.db2.gz IUJXPXQURWIMOT-SFHVURJKSA-N 0 0 471.529 2.142 10 0 JEAERN COC(=O)OCO[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065747874 569676630 /nfs/dbraw/zinc/67/66/30/569676630.db2.gz MIUJZEQIPSOLNM-PDWYMUPJSA-N 0 0 491.394 2.257 10 0 in-vitro JEAERN O=C(CN1C(=O)COc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc21)N1CCCC1 ZINC000035560251 569704030 /nfs/dbraw/zinc/70/40/30/569704030.db2.gz JOXRYMXZTWEUGH-UHFFFAOYSA-N 0 0 466.513 2.136 10 0 JEAERN O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CCN(Cc3cccnc3)CC2)c1 ZINC000020997168 195264944 /nfs/dbraw/zinc/26/49/44/195264944.db2.gz SBNJUGSJDMVDCD-UHFFFAOYSA-N 0 0 450.568 2.353 10 0 JEAERN Cc1ccc2[nH]c(CCNC(=O)[C@@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)nc2c1 ZINC000021026658 195268967 /nfs/dbraw/zinc/26/89/67/195268967.db2.gz JGFNLFZWFXTZBA-OAHLLOKOSA-N 0 0 453.572 2.425 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3cccc(F)c3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000064581076 195445604 /nfs/dbraw/zinc/44/56/04/195445604.db2.gz OOKSWICLISBRKL-UHFFFAOYSA-N 0 0 480.500 2.137 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3ccccc3F)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000064581066 195445616 /nfs/dbraw/zinc/44/56/16/195445616.db2.gz JWUGMWCGQJKXJW-UHFFFAOYSA-N 0 0 480.500 2.137 10 0 JEAERN COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1 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Cn1c(=O)c(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481730 527021586 /nfs/dbraw/zinc/02/15/86/527021586.db2.gz UAKMQMFJJOYUOA-UHFFFAOYSA-N 0 0 470.848 2.345 10 0 JEAERN Cn1nc(C(=O)NCCN2CCOCC2)c2c1CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2 ZINC000014745015 527545290 /nfs/dbraw/zinc/54/52/90/527545290.db2.gz LRCAIGKVVLHBKB-UHFFFAOYSA-N 0 0 487.604 2.277 10 0 JEAERN O=C(C=Cc1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@@H]1CCCO1 ZINC000033570087 527656839 /nfs/dbraw/zinc/65/68/39/527656839.db2.gz SJUOGYOTFJHILB-AKFUDEIGSA-N 0 0 481.574 2.167 10 0 JEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCCN1CCCC1=O ZINC000009831307 555533070 /nfs/dbraw/zinc/53/30/70/555533070.db2.gz XPBNJEQCQNNTRP-UHFFFAOYSA-N 0 0 490.539 2.293 10 0 JEAERN NC(=O)C1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000009831456 555533824 /nfs/dbraw/zinc/53/38/24/555533824.db2.gz YWIYINHOLCCUDW-UHFFFAOYSA-N 0 0 492.967 2.402 10 0 JEAERN 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O=C([C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21)N1CCN(c2ccccc2)CC1 ZINC000009694092 555424216 /nfs/dbraw/zinc/42/42/16/555424216.db2.gz DFUZLPNALOFQAH-GOSISDBHSA-N 0 0 457.581 2.193 10 0 JEAERN NC(=O)C1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)CC1 ZINC000009831509 555534077 /nfs/dbraw/zinc/53/40/77/555534077.db2.gz NTETZGLQHYPSPG-UHFFFAOYSA-N 0 0 492.967 2.402 10 0 JEAERN CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)C ZINC000020583198 555836522 /nfs/dbraw/zinc/83/65/22/555836522.db2.gz JTVIBDQPXVZYAP-VWLOTQADSA-N 0 0 486.521 2.213 10 0 JEAERN Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cnc(N)nc3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000022055682 555866969 /nfs/dbraw/zinc/86/69/69/555866969.db2.gz XFWRGHFUGJXDEX-AQNXPRMDSA-N 0 0 464.478 2.207 10 0 in-vitro JEAERN COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1c(OC)cccc1OC)CC2 ZINC000011996291 555878177 /nfs/dbraw/zinc/87/81/77/555878177.db2.gz VECKUKZQQUBENB-UHFFFAOYSA-N 0 0 493.516 2.325 10 0 JEAERN 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JPJRWDFRXQKIDC-UHFFFAOYSA-N 0 0 486.576 2.462 10 0 JEAERN CC(=O)c1cccc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2cc(C)on2)c1 ZINC000038804604 518425457 /nfs/dbraw/zinc/42/54/57/518425457.db2.gz UQVWPENDXMYMBT-LJQANCHMSA-N 0 0 456.499 2.233 10 0 JEAERN CC(C)CN1C[C@@H](C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)CC1=O ZINC000014538681 519731898 /nfs/dbraw/zinc/73/18/98/519731898.db2.gz LVVPBOWDSABDTG-IBGZPJMESA-N 0 0 478.597 2.007 10 0 JEAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000033400143 520484980 /nfs/dbraw/zinc/48/49/80/520484980.db2.gz BEVSAMSOHLLORR-KEBMYNNESA-N 0 0 464.499 2.233 10 0 JEAERN CCCS(=O)(=O)N1CCN(CCN2C(=O)[C@H](CC)S[C@@H]2c2cc(OC)ccc2OC)CC1 ZINC000037438158 520527030 /nfs/dbraw/zinc/52/70/30/520527030.db2.gz QFQREPRZKRTBOX-RBBKRZOGSA-N 0 0 485.672 2.414 10 0 JEAERN CCOc1cc(/C=C2/SC(=N)N(c3nonc3-n3cccc3)C2=O)ccc1OCC(N)=O ZINC000033559782 520625269 /nfs/dbraw/zinc/62/52/69/520625269.db2.gz QXKHLUNWKBXOQR-IJBLSRAFSA-N 0 0 454.468 2.179 10 0 JEAERN CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@@H]1C(=O)OC(C)(C)C ZINC000044021049 521249735 /nfs/dbraw/zinc/24/97/35/521249735.db2.gz YCHKNKZKPFFKEV-YTQUADARSA-N 0 0 461.559 2.133 10 0 JEAERN CCCn1c2nn(CC(=O)c3ccc(OC)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481528 521640201 /nfs/dbraw/zinc/64/02/01/521640201.db2.gz KBENQHASXKOUGC-UHFFFAOYSA-N 0 0 477.521 2.251 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000035480009 521640578 /nfs/dbraw/zinc/64/05/78/521640578.db2.gz QIOIGAABSRUAGP-UHFFFAOYSA-N 0 0 469.885 2.284 10 0 JEAERN CCOCCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004757958 521710595 /nfs/dbraw/zinc/71/05/95/521710595.db2.gz TUUIWKJQQHXZIX-UHFFFAOYSA-N 0 0 461.378 2.065 10 0 JEAERN COc1cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)N(C)Cc2ccccc2)C[C@@H](O)[C@@H]3O)cc(OC)c1 ZINC000008636415 522736961 /nfs/dbraw/zinc/73/69/61/522736961.db2.gz FFVCFUPHXIKICE-LILSUDLASA-N 0 0 471.579 2.356 10 0 biogenic JEAERN COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1 ZINC000034954656 523234751 /nfs/dbraw/zinc/23/47/51/523234751.db2.gz CEZAOVKRZVPDGY-UNOMPAQXSA-N 0 0 480.527 2.282 10 0 JEAERN COc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)cc4OC)c(=O)n3n2)cc1OC ZINC000048513357 523235108 /nfs/dbraw/zinc/23/51/08/523235108.db2.gz BGIKARDYGVBJHS-GRSHGNNSSA-N 0 0 455.492 2.409 10 0 JEAERN COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O ZINC000004111212 524303160 /nfs/dbraw/zinc/30/31/60/524303160.db2.gz MDYNVKNLFNKQJO-UHFFFAOYSA-N 0 0 497.555 2.473 10 0 JEAERN C[C@@]1(C(=O)NC2CCCC2)Cn2cnc(C(=O)NCCc3cccs3)c2C(=O)N1C1CC1 ZINC000064954512 525790255 /nfs/dbraw/zinc/79/02/55/525790255.db2.gz XAESYDXDPCIKGI-QHCPKHFHSA-N 0 0 455.584 2.353 10 0 JEAERN O=C(c1cccnc1)N1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]2C1 ZINC000004235937 526818051 /nfs/dbraw/zinc/81/80/51/526818051.db2.gz UOKUAQTYNCBFHO-HXUWFJFHSA-N 0 0 456.458 2.396 10 0 biogenic JEAERN O=C(c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O)N1CCOCC1 ZINC000036085755 526927456 /nfs/dbraw/zinc/92/74/56/526927456.db2.gz ZXSHBWNQXNPJBX-UHFFFAOYSA-N 0 0 461.305 2.222 10 0 JEAERN O=C(Cn1c2c3cccnc3sc2c(=O)n(C[C@H]2CCCO2)c1=O)Nc1ccc2c(c1)OCCO2 ZINC000064942234 527358819 /nfs/dbraw/zinc/35/88/19/527358819.db2.gz QVVGZAXIPZFQRK-OAHLLOKOSA-N 0 0 494.529 2.362 10 0 JEAERN CCn1c(SCCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c1n(C)c(=O)n(C)c2=O ZINC000064762110 569626312 /nfs/dbraw/zinc/62/63/12/569626312.db2.gz HELBXSUWCHXGGF-UHFFFAOYSA-N 0 0 451.936 2.237 10 0 JEAERN COc1cccc(OC)c1C(=O)N1CCN(C[C@@H]2CN(C(=O)c3ccccc3F)CCO2)CC1 ZINC000034686107 569645148 /nfs/dbraw/zinc/64/51/48/569645148.db2.gz IUJXPXQURWIMOT-GOSISDBHSA-N 0 0 471.529 2.142 10 0 JEAERN COC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065747871 569676601 /nfs/dbraw/zinc/67/66/01/569676601.db2.gz MIUJZEQIPSOLNM-BJKMDYBSSA-N 0 0 491.394 2.257 10 0 in-vitro JEAERN COC(=O)[C@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000077272461 569705337 /nfs/dbraw/zinc/70/53/37/569705337.db2.gz ZDYOCWILIJFUOR-WKKZXMQZSA-N 0 0 485.533 2.494 10 0 in-vitro JEAERN CC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077303271 569705898 /nfs/dbraw/zinc/70/58/98/569705898.db2.gz XRFOIRMXQHXTRL-XDWAVFMPSA-N 0 0 454.497 2.170 10 0 in-vitro JEAERN CCOC(=O)c1c(N)/c(=C\c2ccco2)c2n1C(=O)[C@@H](c1ccco1)SC=2C(=O)OC(C)C ZINC000035824143 569712585 /nfs/dbraw/zinc/71/25/85/569712585.db2.gz ANTYDTBNHQPZHS-FIIODCPWSA-N 0 0 470.503 2.450 10 0 JEAERN O=C(NCc1ccccc1)[C@H]1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCc1ccccc1 ZINC000198683480 569873864 /nfs/dbraw/zinc/87/38/64/569873864.db2.gz GHJLLBAYHBBKLA-PKTZIBPZSA-N 0 0 455.514 2.216 10 0 JEAERN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC=O)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261493215 570170257 /nfs/dbraw/zinc/17/02/57/570170257.db2.gz FRBMGAFGZZBSMB-IUPSREFCSA-N 0 0 494.581 2.091 10 0 JEAERN COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)C=C(C)C)C(C)C ZINC000003839208 194362605 /nfs/dbraw/zinc/36/26/05/194362605.db2.gz MGRUZRHYCZMDLN-SXLOBPIMSA-N 0 0 480.512 2.336 10 0 biogenic JEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCCN1CCCC1=O ZINC000020861425 195233630 /nfs/dbraw/zinc/23/36/30/195233630.db2.gz AFLIDXRDEQGMFO-UHFFFAOYSA-N 0 0 486.576 2.348 10 0 JEAERN COc1ccc(CCNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c(OC)c1 ZINC000021027409 195269020 /nfs/dbraw/zinc/26/90/20/195269020.db2.gz DCCAMTSEFHCTNA-UHFFFAOYSA-N 0 0 459.572 2.257 10 0 JEAERN CC(=O)N[C@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000083429501 519701636 /nfs/dbraw/zinc/70/16/36/519701636.db2.gz ATDNOJRGVAVGOC-FXEFVXDJSA-N 0 0 487.505 2.013 10 0 JEAERN CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000038801341 519756397 /nfs/dbraw/zinc/75/63/97/519756397.db2.gz XRFOIRMXQHXTRL-ADAARDCZSA-N 0 0 454.497 2.170 10 0 JEAERN CCCN(CC1CC1)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cnsn1)C2 ZINC000014976656 521627356 /nfs/dbraw/zinc/62/73/56/521627356.db2.gz QVNJJWGXJWARTF-UHFFFAOYSA-N 0 0 484.625 2.395 10 0 JEAERN COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)Cn1cnc3ccccc31)CC2 ZINC000012247136 521780839 /nfs/dbraw/zinc/78/08/39/521780839.db2.gz YIVGXLIXRKKHFY-UHFFFAOYSA-N 0 0 487.516 2.044 10 0 JEAERN COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 ZINC000012282933 522729500 /nfs/dbraw/zinc/72/95/00/522729500.db2.gz NEYDWCNANCSWEY-QHCPKHFHSA-N 0 0 495.551 2.376 10 0 JEAERN COCc1cc(N2CCN(C)CC2)nc(SCc2cccc(C(=O)N3CCN(C)CC3)c2)n1 ZINC000036061659 522927317 /nfs/dbraw/zinc/92/73/17/522927317.db2.gz AVXROVJMPPAWIL-UHFFFAOYSA-N 0 0 470.643 2.055 10 0 JEAERN COCCNC(=O)[C@@H]1[C@H](c2cccc(NC(=O)COC)c2)OC(=O)N1Cc1ccc(C)cc1 ZINC000036219351 523914669 /nfs/dbraw/zinc/91/46/69/523914669.db2.gz LCWDFRVJWUWZNU-VXKWHMMOSA-N 0 0 455.511 2.405 10 0 JEAERN COc1ccc(CCNC(=O)N2CCN(c3ncccc3C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000022651423 523962288 /nfs/dbraw/zinc/96/22/88/523962288.db2.gz UUNJQSGIPUMRJB-OAQYLSRUSA-N 0 0 467.570 2.073 10 0 JEAERN CO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1 ZINC000040435360 524022700 /nfs/dbraw/zinc/02/27/00/524022700.db2.gz VOTXJTGQZBSOKH-JLMDMGSGSA-N 0 0 459.495 2.162 10 0 JEAERN Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCCc4cccs4)cc3C(=O)N2C)cc1 ZINC000021877221 524553242 /nfs/dbraw/zinc/55/32/42/524553242.db2.gz ZITCVFYWQHLFBV-DEOSSOPVSA-N 0 0 465.579 2.386 10 0 JEAERN Cc1ccccc1CNc1cc(C(=O)N2CCC[C@H](C(N)=O)C2)cc(S(=O)(=O)N(C)C)c1 ZINC000014743055 525170722 /nfs/dbraw/zinc/17/07/22/525170722.db2.gz BBFFSWYAAPNTME-SFHVURJKSA-N 0 0 458.584 2.195 10 0 JEAERN Nc1ccn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1 ZINC000034405650 527532734 /nfs/dbraw/zinc/53/27/34/527532734.db2.gz ZPUUYUUQQGBHBU-DJPFJPOOSA-N 0 0 471.416 2.441 10 0 JEAERN O=C(C=Cc1ccccc1)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCc1ccccc1 ZINC000033570799 527657513 /nfs/dbraw/zinc/65/75/13/527657513.db2.gz BARUNKXLPUGOQA-ZCPJJFRWSA-N 0 0 451.548 2.077 10 0 JEAERN CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@H](C(=O)N1CCOCC1)c1coc(C)n1 ZINC000095938320 535911592 /nfs/dbraw/zinc/91/15/92/535911592.db2.gz PLVGDGRBPMVYPB-IAHMWCFXSA-N 0 0 494.592 2.040 10 0 JEAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(C[C@H](O)[C@@]45O[C@@](OC)(C[C@H](O)[C@@]14C)OC5(C)C)O3)COC2=O ZINC000247973602 574420807 /nfs/dbraw/zinc/42/08/07/574420807.db2.gz UHBMKIHOBUKYRH-WQYZDSKFSA-N 0 0 490.549 2.384 10 0 endogenous,in-man JEAERN COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@@H]1c1cccc(Cl)c1 ZINC000020356425 555786236 /nfs/dbraw/zinc/78/62/36/555786236.db2.gz DRJTYWDFHQHOMA-SFHVURJKSA-N 0 0 459.930 2.010 10 0 JEAERN COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@H]1c1cccc(Cl)c1 ZINC000020356426 555786324 /nfs/dbraw/zinc/78/63/24/555786324.db2.gz DRJTYWDFHQHOMA-GOSISDBHSA-N 0 0 459.930 2.010 10 0 JEAERN CCN(CC)C(=O)CN1CCc2c(c(C(=O)NCc3ccc(OC)cc3)nn2Cc2ccccn2)C1 ZINC000014531025 555817990 /nfs/dbraw/zinc/81/79/90/555817990.db2.gz NEPRHSXCAOOWEX-UHFFFAOYSA-N 0 0 490.608 2.492 10 0 JEAERN CCCCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@]12C(=O)NC(C)=C2C(=O)OC ZINC000020583396 555836840 /nfs/dbraw/zinc/83/68/40/555836840.db2.gz OPWMGXAEAZRZCY-FQEVSTJZSA-N 0 0 465.300 2.170 10 0 JEAERN O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1 ZINC000015677189 555941518 /nfs/dbraw/zinc/94/15/18/555941518.db2.gz QLRRFWWGCWALTQ-UHFFFAOYSA-N 0 0 463.943 2.388 10 0 JEAERN CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3CC[C@@H](C)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004102152 560196614 /nfs/dbraw/zinc/19/66/14/560196614.db2.gz WRILMBKQMSIVJG-CHBUFIJZSA-N 0 0 498.525 2.009 10 0 in-vitro JEAERN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F ZINC000000590184 562918096 /nfs/dbraw/zinc/91/80/96/562918096.db2.gz AATHXZYXWMKUFC-UHFFFAOYSA-N 0 0 452.824 2.346 10 0 JEAERN CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000002643874 562925802 /nfs/dbraw/zinc/92/58/02/562925802.db2.gz GYGNEJNCOFYPLV-UHFFFAOYSA-N 0 0 452.496 2.083 10 0 JEAERN COc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)C2=O)cc1 ZINC000023078642 563019983 /nfs/dbraw/zinc/01/99/83/563019983.db2.gz FFTJZQJGLPYLEG-IOUPMSCVSA-N 0 0 461.565 2.302 10 0 JEAERN COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1C ZINC000038535149 569802325 /nfs/dbraw/zinc/80/23/25/569802325.db2.gz BPNZIVBKPZNLPZ-UHFFFAOYSA-N 0 0 499.549 2.280 10 0 JEAERN O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000328578022 570178963 /nfs/dbraw/zinc/17/89/63/570178963.db2.gz JVLYAOKVBRIBCM-AJYBTWMASA-N 0 0 472.400 2.406 10 0 JEAERN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000635582 193866525 /nfs/dbraw/zinc/86/65/25/193866525.db2.gz PQWQWSWFSOOKNZ-FNGUVFISSA-N 0 0 450.516 2.425 10 0 JEAERN CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000003200603 194238119 /nfs/dbraw/zinc/23/81/19/194238119.db2.gz MPHQLONNLKDJNR-NHFXJNLRSA-N 0 0 475.526 2.129 10 0 JEAERN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)[C@@H](O)c1nnc(C(C)(C)C)o1 ZINC000003874559 194365836 /nfs/dbraw/zinc/36/58/36/194365836.db2.gz HMPQTEPEMQZWQH-QZTJIDSGSA-N 0 0 454.531 2.047 10 0 investigational JEAERN COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccccn5)n4n3)CC2)c1 ZINC000009118754 194541489 /nfs/dbraw/zinc/54/14/89/194541489.db2.gz BBNYFQDXLDUXPH-UHFFFAOYSA-N 0 0 458.526 2.426 10 0 JEAERN O=C(c1noc2ncnc(N3CCOCC3)c21)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020993625 195262998 /nfs/dbraw/zinc/26/29/98/195262998.db2.gz GOOLVTSPRAGEDK-UHFFFAOYSA-N 0 0 462.432 2.436 10 0 JEAERN CCCn1c2nn(CC(=O)N(C)c3ccccc3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000064581106 195445861 /nfs/dbraw/zinc/44/58/61/195445861.db2.gz QNDIRETZKPPDGI-KRWDZBQOSA-N 0 0 490.564 2.412 10 0 JEAERN CC[C@@H](C)NC(=O)Cn1nc2n(c1=O)c1cc(C(=O)NC3CCCC3)ccc1c(=O)n2CC(C)C ZINC000064581221 195445957 /nfs/dbraw/zinc/44/59/57/195445957.db2.gz DEIFNPCZMSVYCF-MRXNPFEDSA-N 0 0 482.585 2.054 10 0 JEAERN NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000096399398 130076856 /nfs/dbraw/zinc/07/68/56/130076856.db2.gz ZGKUBQXNEHVTPV-UHFFFAOYSA-N 0 0 451.527 2.342 10 0 JEAERN CC(C)Cn1c2nn(CC(=O)NC(C)(C)C)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000035481441 519489469 /nfs/dbraw/zinc/48/94/69/519489469.db2.gz KQDAIMFMMSFFQG-UHFFFAOYSA-N 0 0 482.585 2.054 10 0 JEAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)Nc3ccccc3Cl)c(=O)n2c2ccccc2c1=O ZINC000033291955 519733740 /nfs/dbraw/zinc/73/37/40/519733740.db2.gz MOBSIUMKHRTBGN-UHFFFAOYSA-N 0 0 496.955 2.265 10 0 JEAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000006488971 520483714 /nfs/dbraw/zinc/48/37/14/520483714.db2.gz IJJVSRWYSUNJOR-SLTDHEAWSA-N 0 0 497.548 2.367 10 0 JEAERN CCCn1c(=O)c(NC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)c(N)n(-c2ccccc2)c1=O ZINC000039125230 521616174 /nfs/dbraw/zinc/61/61/74/521616174.db2.gz PTRKSFYYRSGJAI-UHFFFAOYSA-N 0 0 480.477 2.094 10 0 JEAERN CCCn1c2nn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000035480007 521640590 /nfs/dbraw/zinc/64/05/90/521640590.db2.gz QJMBZXLTYYKMOJ-UHFFFAOYSA-N 0 0 498.946 2.362 10 0 JEAERN CCN1CCN(C(=O)C2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)CC1 ZINC000033258884 521662128 /nfs/dbraw/zinc/66/21/28/521662128.db2.gz AYXXCUAFLATWKZ-UHFFFAOYSA-N 0 0 460.582 2.220 10 0 JEAERN COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)O1 ZINC000044963845 523843249 /nfs/dbraw/zinc/84/32/49/523843249.db2.gz ZPKHHOXWTUSRFI-WERVVEIQSA-N 0 0 468.395 2.296 10 0 in-vitro JEAERN Cc1ccc(Cn2c3ccccc3n(CCC(=O)NCCCN3CCCC3=O)c(=O)c2=O)cc1 ZINC000033272509 524768138 /nfs/dbraw/zinc/76/81/38/524768138.db2.gz BINARCBVFPIXPK-UHFFFAOYSA-N 0 0 462.550 2.039 10 0 JEAERN COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c2ccccc2)cc1 ZINC000022798950 525193279 /nfs/dbraw/zinc/19/32/79/525193279.db2.gz IAPCHYGUXYUSMM-SANMLTNESA-N 0 0 450.583 2.141 10 0 JEAERN COc1ccc2[nH]c(CCNC(=O)c3cn(CC(C)C)cc(C(=O)NC(C)C)c3=O)nc2c1 ZINC000014981987 525663400 /nfs/dbraw/zinc/66/34/00/525663400.db2.gz FNVKNKOHPUNTLY-UHFFFAOYSA-N 0 0 453.543 2.500 10 0 JEAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc3c(c(C(=O)Nc4ccc5c(c4)NC(=O)CO5)c12)CCC3 ZINC000036631338 526305441 /nfs/dbraw/zinc/30/54/41/526305441.db2.gz FRSMMLREPWHGMN-CQSZACIVSA-N 0 0 481.534 2.171 10 0 JEAERN O=C(NCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(F)ccc1F ZINC000065029870 526478721 /nfs/dbraw/zinc/47/87/21/526478721.db2.gz TWEUEQLOVIQZBV-UHFFFAOYSA-N 0 0 450.471 2.316 10 0 JEAERN O=C([C@H]1CNC(=O)C1)N1CCc2c(cc(Cc3ccccc3F)c(=O)n2Cc2cccnc2)C1 ZINC000014753723 526555992 /nfs/dbraw/zinc/55/59/92/526555992.db2.gz DNXVCINICCDYNZ-HXUWFJFHSA-N 0 0 460.509 2.042 10 0 JEAERN NC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@H]1c1ccccc1Cl ZINC000020494915 526853417 /nfs/dbraw/zinc/85/34/17/526853417.db2.gz SYXKDICMNGLUEF-NHXNDTTKSA-N 0 0 487.274 2.057 10 0 JEAERN NC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccccc1Cl ZINC000020494913 526854225 /nfs/dbraw/zinc/85/42/25/526854225.db2.gz SYXKDICMNGLUEF-UJMHRVFCSA-N 0 0 487.274 2.057 10 0 JEAERN Cn1c(=O)c(NC(=O)CCCOc2ccc3ccc(=O)oc3c2)c(N)n(-c2ccccc2)c1=O ZINC000045817792 527023535 /nfs/dbraw/zinc/02/35/35/527023535.db2.gz HQZTZJNYJDJWEG-UHFFFAOYSA-N 0 0 462.462 2.023 10 0 JEAERN O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2c3c(nc4ncnn42)CCC3)CC1 ZINC000034915762 527270769 /nfs/dbraw/zinc/27/07/69/527270769.db2.gz JFDWHWYTAHFRND-UHFFFAOYSA-N 0 0 452.462 2.143 10 0 JEAERN CN(Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1 ZINC000020118020 555654839 /nfs/dbraw/zinc/65/48/39/555654839.db2.gz LDUSLJQLPVJEDM-QGZVFWFLSA-N 0 0 453.499 2.027 10 0 JEAERN COC(=O)c1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@H](Cc1cccs1)SC=2C(=O)OC ZINC000020220582 555717100 /nfs/dbraw/zinc/71/71/00/555717100.db2.gz XIIOEFVFBRHGIN-SSUFTNFISA-N 0 0 474.585 2.088 10 0 JEAERN O=C(c1noc2c1CCCC2)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 ZINC000014535164 555823990 /nfs/dbraw/zinc/82/39/90/555823990.db2.gz MJWSKUTVJFGCPU-HXUWFJFHSA-N 0 0 468.554 2.245 10 0 JEAERN O=C(NCC1(O)CCCCC1)C1CCN(c2cccc3c2C(=O)N(CCn2cccn2)C3=O)CC1 ZINC000012243372 555946677 /nfs/dbraw/zinc/94/66/77/555946677.db2.gz UHOYQZLPQIVWFI-UHFFFAOYSA-N 0 0 479.581 2.207 10 0 JEAERN Cc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)C2CCCCCC2)c1 ZINC000015868822 556046726 /nfs/dbraw/zinc/04/67/26/556046726.db2.gz HWCDKACJNPNTKN-UHFFFAOYSA-N 0 0 457.662 2.252 10 0 JEAERN C[C@@H]([C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO ZINC000008234376 560207884 /nfs/dbraw/zinc/20/78/84/560207884.db2.gz WPKOZIBAIWHRJZ-BLDNCFQCSA-N 0 0 496.685 2.362 10 0 in-vitro JEAERN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000003452148 562927136 /nfs/dbraw/zinc/92/71/36/562927136.db2.gz HQPNZCYEMFPDKO-UHFFFAOYSA-N 0 0 459.549 2.373 10 0 JEAERN COc1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000036372500 563127266 /nfs/dbraw/zinc/12/72/66/563127266.db2.gz YPTPKSYGOZFXJT-KONUIVCVSA-N 0 0 494.610 2.213 10 0 JEAERN O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cn2ccsc2n1 ZINC000055035791 569590505 /nfs/dbraw/zinc/59/05/05/569590505.db2.gz ODABYAPVYWEIKE-INIZCTEOSA-N 0 0 451.474 2.422 10 0 JEAERN CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(C(=O)c1cc(-c3ccc(OC)cc3)n[nH]1)CC2 ZINC000072167940 569699807 /nfs/dbraw/zinc/69/98/07/569699807.db2.gz DWFPZSWLQFGCNT-KRWDZBQOSA-N 0 0 456.499 2.033 10 0 JEAERN COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 ZINC000077311542 569705927 /nfs/dbraw/zinc/70/59/27/569705927.db2.gz VPFSMXYLMDENIV-JNJCXKJTSA-N 0 0 496.512 2.046 10 0 in-vitro JEAERN C[C@H](C(=O)N1CCN(C)CC1)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21 ZINC000037511299 569791564 /nfs/dbraw/zinc/79/15/64/569791564.db2.gz KVOHSPCUFFPWLR-MRXNPFEDSA-N 0 0 471.941 2.490 10 0 JEAERN O=C(NCc1ccccc1)[C@H]1C(=O)C(=O)N(Cc2ccccc2)[C@H]1C(=O)NCc1ccccc1 ZINC000198683443 569873834 /nfs/dbraw/zinc/87/38/34/569873834.db2.gz GHJLLBAYHBBKLA-DHIUTWEWSA-N 0 0 455.514 2.216 10 0 JEAERN CC(=O)NCCNc1cc(Cl)nn2c1nc(C)c2-c1cccc(S(=O)(=O)N(C)C)c1 ZINC000230504136 570046528 /nfs/dbraw/zinc/04/65/28/570046528.db2.gz PSTAJIONBVMKLA-UHFFFAOYSA-N 0 0 450.952 2.156 10 0 in-vitro JEAERN CCN(CC)C(=O)c1cn([C@H]2CC[C@@H](NS(=O)(=O)c3cc(OC)ccc3OC)CC2)nn1 ZINC000244685601 570054138 /nfs/dbraw/zinc/05/41/38/570054138.db2.gz ITCNTRYHQCXKPE-IYBDPMFKSA-N 0 0 465.576 2.240 10 0 JEAERN Cc1ccc2[nH]c(CCNC(=O)[C@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)nc2c1 ZINC000021026668 195269027 /nfs/dbraw/zinc/26/90/27/195269027.db2.gz JGFNLFZWFXTZBA-HNNXBMFYSA-N 0 0 453.572 2.425 10 0 JEAERN CCCN1C(=O)c2c(C(=O)N(CC)CC)ncn2C[C@@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953397 521701552 /nfs/dbraw/zinc/70/15/52/521701552.db2.gz IXJIQIBHDXPUPL-DEOSSOPVSA-N 0 0 455.559 2.315 10 0 JEAERN COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1cc(C)on1)CC2 ZINC000014980088 521776385 /nfs/dbraw/zinc/77/63/85/521776385.db2.gz RIBCKNKRWLANSZ-UHFFFAOYSA-N 0 0 457.508 2.313 10 0 JEAERN COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)c1cnc(C)cn1)CC2 ZINC000014996769 521777528 /nfs/dbraw/zinc/77/75/28/521777528.db2.gz LNGSCHXOUBRVRK-UHFFFAOYSA-N 0 0 468.535 2.115 10 0 JEAERN CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H](C)C(=O)N3CCCCC3)cc2)c(=O)c1=O ZINC000033272637 523282102 /nfs/dbraw/zinc/28/21/02/523282102.db2.gz YQQQQXTYBKIRMP-SFHVURJKSA-N 0 0 462.550 2.362 10 0 JEAERN COc1ccc(C(=O)N2C[C@@H](c3cc(OC)ccc3OC)[C@H](C(=O)N3CCOCC3)C2)cc1 ZINC000036045669 523670124 /nfs/dbraw/zinc/67/01/24/523670124.db2.gz ZEEAFIJTCXAQKS-FCHUYYIVSA-N 0 0 454.523 2.427 10 0 JEAERN COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)c3cc(C)on3)CC2)cc1OC ZINC000023336524 523971277 /nfs/dbraw/zinc/97/12/77/523971277.db2.gz FMRJHQIPCKULQL-UHFFFAOYSA-N 0 0 479.537 2.330 10 0 JEAERN C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F ZINC000087493440 524122294 /nfs/dbraw/zinc/12/22/94/524122294.db2.gz IKIHKDPKWGEVAV-ZDUSSCGKSA-N 0 0 497.556 2.324 10 0 JEAERN COc1cccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C(C)C)c1 ZINC000008595936 525998934 /nfs/dbraw/zinc/99/89/34/525998934.db2.gz HLGZQRLUQNJZOQ-JOCHJYFZSA-N 0 0 459.568 2.224 10 0 JEAERN O=C([C@H]1CCCN(c2ccccn2)C1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)NC2=O)CC1 ZINC000012511665 526539081 /nfs/dbraw/zinc/53/90/81/526539081.db2.gz LWOXGJBJMWKOCK-RXFWQSSRSA-N 0 0 461.566 2.358 10 0 JEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCN1CCOCC1 ZINC000020378251 526665096 /nfs/dbraw/zinc/66/50/96/526665096.db2.gz MUZTYGBFWLQNPM-UHFFFAOYSA-N 0 0 494.983 2.127 10 0 JEAERN O=C(c1ccccc1)N(CCN1CCOCC1)C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 ZINC000034686194 526791242 /nfs/dbraw/zinc/79/12/42/526791242.db2.gz ZZNPLGIHYTWMBL-NRFANRHFSA-N 0 0 473.520 2.280 10 0 JEAERN Cn1cc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCc3cccs3)CC2=O)cn1 ZINC000014541981 527208166 /nfs/dbraw/zinc/20/81/66/527208166.db2.gz AOJQOUFZZQBLDW-FQEVSTJZSA-N 0 0 453.568 2.266 10 0 JEAERN O=C(Cn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1)NCc1ccc(N2CCCC2=O)cc1 ZINC000014987245 527368256 /nfs/dbraw/zinc/36/82/56/527368256.db2.gz MGUCXRIIKYCWTL-UHFFFAOYSA-N 0 0 461.478 2.307 10 0 JEAERN CCOCCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000009841398 555544352 /nfs/dbraw/zinc/54/43/52/555544352.db2.gz ZCIGRNHYQUXYSD-UHFFFAOYSA-N 0 0 475.405 2.455 10 0 JEAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@H](c1ccccc1)SC=2C(=O)OC ZINC000020167925 555678050 /nfs/dbraw/zinc/67/80/50/555678050.db2.gz OBJSKBYGZMJDRF-UEBLJOKOSA-N 0 0 462.527 2.485 10 0 JEAERN CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3cccs3)n2-c2oc(N)nc2[C@H]1Cc1cccs1 ZINC000020549769 555806677 /nfs/dbraw/zinc/80/66/77/555806677.db2.gz SIHRJEUCYANPFF-GWQWUEFDSA-N 0 0 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CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)CC1 ZINC000004104050 194378106 /nfs/dbraw/zinc/37/81/06/194378106.db2.gz UPRDAVHBTTWDOY-LBPRGKRZSA-N 0 0 474.377 2.209 10 0 JEAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cc(N(C)S(=O)(=O)c3ccc(OC)cc3)ccn2)C1 ZINC000009152274 194568678 /nfs/dbraw/zinc/56/86/78/194568678.db2.gz CNXFZGBQODWKCN-INIZCTEOSA-N 0 0 461.540 2.331 10 0 JEAERN Cc1nccn1C[C@H](C)C(=O)N1CCN(Cc2noc(CCC(=O)N(C)Cc3ccccc3)n2)CC1 ZINC000020936379 195252854 /nfs/dbraw/zinc/25/28/54/195252854.db2.gz PHBVHXLCYQFELI-FQEVSTJZSA-N 0 0 493.612 2.146 10 0 JEAERN CC(C)OCCCNC(=O)[C@H]1c2c3ccccc3n(C)c2SCC(=O)N1CCN1CCOCC1 ZINC000021912631 195330717 /nfs/dbraw/zinc/33/07/17/195330717.db2.gz LRXNCBRDIVWJJK-HSZRJFAPSA-N 0 0 488.654 2.417 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3ccccc3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000064581113 195445851 /nfs/dbraw/zinc/44/58/51/195445851.db2.gz UIHCHMWIIAQAGV-MRXNPFEDSA-N 0 0 476.537 2.388 10 0 JEAERN CC(C)NC(=O)CCn1c2nnc(SCC(=O)NC3CCCCC3)n2c2ccccc2c1=O ZINC000033292001 519704433 /nfs/dbraw/zinc/70/44/33/519704433.db2.gz MTMBENRTSWGSCD-UHFFFAOYSA-N 0 0 470.599 2.500 10 0 JEAERN CC(C)NC(=O)CCn1c2nnc(SCC(=O)NC3CCCC3)n2c2ccccc2c1=O ZINC000033292010 519704490 /nfs/dbraw/zinc/70/44/90/519704490.db2.gz BQZHUFFCLSECCC-UHFFFAOYSA-N 0 0 456.572 2.110 10 0 JEAERN CC(C)CN1C[C@H](C(=O)N2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)CC1=O ZINC000014540626 519732621 /nfs/dbraw/zinc/73/26/21/519732621.db2.gz DNUFNLPWKGWFEQ-QGZVFWFLSA-N 0 0 484.626 2.069 10 0 JEAERN CC(C)CNC(=O)CCn1c2nn(CC(=O)Nc3ccc(Cl)cc3)c(=O)n2c2ccccc2c1=O ZINC000033291970 519733678 /nfs/dbraw/zinc/73/36/78/519733678.db2.gz BLEXEUOMROGQQB-UHFFFAOYSA-N 0 0 496.955 2.265 10 0 JEAERN CC(C)c1nc(C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)cs1 ZINC000014744058 519858781 /nfs/dbraw/zinc/85/87/81/519858781.db2.gz YJIJHPNTUAKWHP-IBGZPJMESA-N 0 0 468.583 2.465 10 0 JEAERN COCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccc(Cl)cc3)ccc21 ZINC000033262849 522154488 /nfs/dbraw/zinc/15/44/88/522154488.db2.gz QVEOOYJCDOIEIA-FQEVSTJZSA-N 0 0 477.974 2.201 10 0 JEAERN COc1cc(CN2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc(OC)c1O ZINC000014995487 522399813 /nfs/dbraw/zinc/39/98/13/522399813.db2.gz CRTDBXKGCMOKBK-UHFFFAOYSA-N 0 0 469.517 2.057 10 0 JEAERN CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21 ZINC000008636419 523337484 /nfs/dbraw/zinc/33/74/84/523337484.db2.gz QKJKDAFIHGHXRN-CEDHKZHLSA-N 0 0 455.536 2.068 10 0 biogenic JEAERN Cc1ccc(CCC(=O)NCCc2nnc(SC[C@@H](O)CO)n2-c2ccc(F)cc2)cc1 ZINC000012243674 524296062 /nfs/dbraw/zinc/29/60/62/524296062.db2.gz AYZNZOOOXLYSDQ-FQEVSTJZSA-N 0 0 458.559 2.452 10 0 JEAERN COc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)Cc1ccccc1Cl ZINC000046140773 524338215 /nfs/dbraw/zinc/33/82/15/524338215.db2.gz IXUNCZUGTXEKMS-UHFFFAOYSA-N 0 0 451.976 2.226 10 0 JEAERN Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c3cccnc32)cc1 ZINC000035450245 524762326 /nfs/dbraw/zinc/76/23/26/524762326.db2.gz AJIFWVCWLZXHEK-UHFFFAOYSA-N 0 0 469.545 2.264 10 0 JEAERN Cc1ccc(-n2nc(C(=O)NC[C@@H]3CCCO3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1 ZINC000036086668 525926374 /nfs/dbraw/zinc/92/63/74/525926374.db2.gz XBAFVJFSOYHXBR-IBGZPJMESA-N 0 0 454.914 2.313 10 0 JEAERN Cn1c2nnc(COC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)n2c2ccccc2c1=O ZINC000014365725 527127005 /nfs/dbraw/zinc/12/70/05/527127005.db2.gz PVIVKLNQYFQUOE-UHFFFAOYSA-N 0 0 466.519 2.411 10 0 JEAERN O=C(Cc1c(F)ccc(F)c1F)N1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccn2)C1 ZINC000014753519 527197390 /nfs/dbraw/zinc/19/73/90/527197390.db2.gz CKQJXVUUFVQFFO-UHFFFAOYSA-N 0 0 499.493 2.344 10 0 JEAERN O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000014974492 527367721 /nfs/dbraw/zinc/36/77/21/527367721.db2.gz UKBOGCFKKUZEEJ-UHFFFAOYSA-N 0 0 465.485 2.348 10 0 JEAERN O=C([O-])C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1 ZINC000020463429 527630538 /nfs/dbraw/zinc/63/05/38/527630538.db2.gz HNGLPAXOPIQDGB-SFTDATJTSA-N 0 0 472.611 2.395 10 0 JEAERN CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 ZINC000000602904 553711447 /nfs/dbraw/zinc/71/14/47/553711447.db2.gz YSIHYROEMJSOAS-QGZVFWFLSA-N 0 0 452.515 2.197 10 0 in-man JEAERN CCOC(=O)[C@@H]1C(c2cccs2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000012367874 555960468 /nfs/dbraw/zinc/96/04/68/555960468.db2.gz SXFBEYKGGVXSAD-USCMRDRSSA-N 0 0 479.395 2.295 10 0 JEAERN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 ZINC000023320953 556040846 /nfs/dbraw/zinc/04/08/46/556040846.db2.gz ZWXKDFYYRCIDLF-UHFFFAOYSA-N 0 0 467.613 2.237 10 0 JEAERN CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000023454288 556067445 /nfs/dbraw/zinc/06/74/45/556067445.db2.gz LYHOWDQNZJMRAX-UHFFFAOYSA-N 0 0 492.989 2.093 10 0 JEAERN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)c3ccccc3)cc1)C2=O ZINC000027522792 556287051 /nfs/dbraw/zinc/28/70/51/556287051.db2.gz YGSHWGLPISCDOX-UHFFFAOYSA-N 0 0 480.436 2.347 10 0 JEAERN O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000022919617 563017344 /nfs/dbraw/zinc/01/73/44/563017344.db2.gz AHQLMSVJNPUBGJ-TZIWHRDSSA-N 0 0 491.013 2.415 10 0 JEAERN O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000022919632 563017386 /nfs/dbraw/zinc/01/73/86/563017386.db2.gz AHQLMSVJNPUBGJ-FPOVZHCZSA-N 0 0 491.013 2.415 10 0 JEAERN Cn1c2ccccc2nc(N2CCC(C(=O)NCCN3CCN(c4ccccc4F)CC3)CC2)c1=O ZINC000064873870 569641175 /nfs/dbraw/zinc/64/11/75/569641175.db2.gz GVUPXKJHKHITPE-UHFFFAOYSA-N 0 0 492.599 2.227 10 0 JEAERN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2C[C@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1 ZINC000034710075 569650662 /nfs/dbraw/zinc/65/06/62/569650662.db2.gz BZEQKYVABXXQGE-SLFFLAALSA-N 0 0 476.570 2.084 10 0 JEAERN O=C(NCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(c2ccc3c(c2)OCO3)=NO1 ZINC000035944179 569731773 /nfs/dbraw/zinc/73/17/73/569731773.db2.gz FUBVQTVPKVXCIU-XUZZJYLKSA-N 0 0 472.501 2.347 10 0 JEAERN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC=O)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261493216 570170192 /nfs/dbraw/zinc/17/01/92/570170192.db2.gz FRBMGAFGZZBSMB-MWVHRPRRSA-N 0 0 494.581 2.091 10 0 JEAERN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)C1 ZINC000002493987 194161747 /nfs/dbraw/zinc/16/17/47/194161747.db2.gz JKDLQQFYBFKTLE-AWEZNQCLSA-N 0 0 459.362 2.322 10 0 JEAERN CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(Br)ccc4NC(=O)[C@H]3C2)cc1 ZINC000003841758 194363826 /nfs/dbraw/zinc/36/38/26/194363826.db2.gz KWYPBPWJSDUOAL-GOSISDBHSA-N 0 0 457.328 2.434 10 0 biogenic JEAERN CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1 ZINC000004056881 194372811 /nfs/dbraw/zinc/37/28/11/194372811.db2.gz BNIUPHKLLWSGIS-UHFFFAOYSA-N 0 0 466.648 2.088 10 0 JEAERN CC(C)Cn1c2nnc(SCC(N)=O)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000033256702 519491361 /nfs/dbraw/zinc/49/13/61/519491361.db2.gz NFVWMZQJIXGZSV-UHFFFAOYSA-N 0 0 456.572 2.340 10 0 JEAERN CC(=O)N1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)CC1 ZINC000012219031 519581544 /nfs/dbraw/zinc/58/15/44/519581544.db2.gz QWMPQLZNVJFFOJ-UHFFFAOYSA-N 0 0 460.494 2.240 10 0 JEAERN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3cc(Br)ccc3-c3oc(N)nc32)C(=O)N1 ZINC000020167482 520610111 /nfs/dbraw/zinc/61/01/11/520610111.db2.gz HSNFSCRPLKIVJX-HXUWFJFHSA-N 0 0 476.283 2.186 10 0 JEAERN CCCn1c2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000035480004 521640304 /nfs/dbraw/zinc/64/03/04/521640304.db2.gz OXHQMTWDNQZJOM-UHFFFAOYSA-N 0 0 455.858 2.242 10 0 JEAERN CCCN1C(=O)c2c(C(=O)N(CC)CC)ncn2C[C@]1(C)C(=O)NCc1ccc(OC)cc1 ZINC000064953400 521701580 /nfs/dbraw/zinc/70/15/80/521701580.db2.gz IXJIQIBHDXPUPL-XMMPIXPASA-N 0 0 455.559 2.315 10 0 JEAERN COC(=O)c1c2c(sc1S(=O)(=O)NCCc1ccc(F)cc1)CN(C(=O)[C@@H]1CCCO1)CC2 ZINC000012245613 521789839 /nfs/dbraw/zinc/78/98/39/521789839.db2.gz DXIRMTCIJGXQLY-KRWDZBQOSA-N 0 0 496.582 2.259 10 0 JEAERN CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@H](C)C(=O)N3CCCCC3)cc2)c(=O)c1=O ZINC000033272638 523281602 /nfs/dbraw/zinc/28/16/02/523281602.db2.gz YQQQQXTYBKIRMP-GOSISDBHSA-N 0 0 462.550 2.362 10 0 JEAERN COCCCn1c2nnc(SCC(=O)NCCOc3ccccc3OC)n2c2ccccc2c1=O ZINC000012523180 523502403 /nfs/dbraw/zinc/50/24/03/523502403.db2.gz UXWLYBNRPUBFLE-UHFFFAOYSA-N 0 0 497.577 2.377 10 0 JEAERN COC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000044699126 523552962 /nfs/dbraw/zinc/55/29/62/523552962.db2.gz ZDYOCWILIJFUOR-MFEPBUMGSA-N 0 0 485.533 2.494 10 0 in-vitro JEAERN COCCNC(=O)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)C1 ZINC000033255664 523912067 /nfs/dbraw/zinc/91/20/67/523912067.db2.gz ONOQBYRBFFSKRF-LJQANCHMSA-N 0 0 460.600 2.388 10 0 JEAERN COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)Cc3cccnc3)CC2=O)cc1 ZINC000014532860 524041087 /nfs/dbraw/zinc/04/10/87/524041087.db2.gz ODETWVNAHPHPHH-XMMPIXPASA-N 0 0 460.534 2.484 10 0 JEAERN Cc1ccc2c(c1)N(C(=O)Cn1nc(S(=O)(=O)c3ccc(Cl)cc3)ccc1=O)CCO2 ZINC000064943227 526165603 /nfs/dbraw/zinc/16/56/03/526165603.db2.gz RYIWBHHJDJGSJI-UHFFFAOYSA-N 0 0 459.911 2.464 10 0 JEAERN Cc1ccc(C(=O)OC[C@H]2O[C@H](n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000044019722 526238116 /nfs/dbraw/zinc/23/81/16/526238116.db2.gz XFWRGHFUGJXDEX-ZCNNSNEGSA-N 0 0 464.478 2.207 10 0 JEAERN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000044019725 526238408 /nfs/dbraw/zinc/23/84/08/526238408.db2.gz XFWRGHFUGJXDEX-XUVXKRRUSA-N 0 0 464.478 2.207 10 0 JEAERN c1ccc(N2CCN(c3ccc4nnc(CCc5nc(-c6ccncc6)no5)n4n3)CC2)nc1 ZINC000033279903 526480763 /nfs/dbraw/zinc/48/07/63/526480763.db2.gz RAHDRVOOXNLUGB-UHFFFAOYSA-N 0 0 454.498 2.076 10 0 JEAERN O=C(CN1CCN(C(=O)c2cccc(I)c2Br)CC1)N1CCC1 ZINC000042750419 526764986 /nfs/dbraw/zinc/76/49/86/526764986.db2.gz HYWIUFOCALZDEW-UHFFFAOYSA-N 0 0 492.155 2.044 10 0 JEAERN O=C(N[C@@H](C(=O)N1CCOCC1)C1CCN(C(=O)c2ccccc2F)CC1)c1cccs1 ZINC000036212305 526854175 /nfs/dbraw/zinc/85/41/75/526854175.db2.gz WTQIBSVZGOPBJA-HXUWFJFHSA-N 0 0 459.543 2.397 10 0 JEAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N(C)C2=O ZINC000020114168 555651654 /nfs/dbraw/zinc/65/16/54/555651654.db2.gz COXRWHUPANNWGH-NHCUHLMSSA-N 0 0 459.568 2.124 10 0 JEAERN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)NCc1cccnc1 ZINC000015707956 555953297 /nfs/dbraw/zinc/95/32/97/555953297.db2.gz FBIBUWWVINVETQ-ZCNNSNEGSA-N 0 0 487.029 2.059 10 0 biogenic JEAERN CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(CC(=O)N(CCC(N)=O)c2ccccc2)CC1 ZINC000022931776 555984800 /nfs/dbraw/zinc/98/48/00/555984800.db2.gz GCGDOKUPGFEAMQ-XMMPIXPASA-N 0 0 487.000 2.470 10 0 JEAERN Cc1cc2n(n1)c(=O)cc(C)n2CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000032909283 556532820 /nfs/dbraw/zinc/53/28/20/556532820.db2.gz WNXZTNFPKCCFIE-HOTGVXAUSA-N 0 0 471.583 2.418 10 0 JEAERN CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]4C2=O)CC1 ZINC000006578040 562937968 /nfs/dbraw/zinc/93/79/68/562937968.db2.gz RDEGGAFXQVIETE-NAZDKBRTSA-N 0 0 469.538 2.427 10 0 JEAERN CN1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1 ZINC000010187140 562957156 /nfs/dbraw/zinc/95/71/56/562957156.db2.gz MNUDOWXEJTXZPR-NSHDSACASA-N 0 0 489.044 2.342 10 0 JEAERN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)NC1N=NC(=S)S1 ZINC000013796990 562993343 /nfs/dbraw/zinc/99/33/43/562993343.db2.gz BTSWLXDOHMNQBM-INIZCTEOSA-N 0 0 469.596 2.303 10 0 JEAERN COC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1 ZINC000028375754 563062554 /nfs/dbraw/zinc/06/25/54/563062554.db2.gz ZJKUSSXXGFPAIZ-CQSZACIVSA-N 0 0 451.932 2.457 10 0 JEAERN O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cn2ccsc2n1 ZINC000055035792 569590459 /nfs/dbraw/zinc/59/04/59/569590459.db2.gz ODABYAPVYWEIKE-MRXNPFEDSA-N 0 0 451.474 2.422 10 0 JEAERN Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCCN3CCOCC3)c2=O)cc1 ZINC000033006805 569614869 /nfs/dbraw/zinc/61/48/69/569614869.db2.gz SQCAVFMHJQDCDV-UHFFFAOYSA-N 0 0 452.580 2.294 10 0 JEAERN O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000063502975 569615316 /nfs/dbraw/zinc/61/53/16/569615316.db2.gz ZDARESQBUUPDOV-UHFFFAOYSA-N 0 0 482.947 2.380 10 0 JEAERN CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000034319220 569640003 /nfs/dbraw/zinc/64/00/03/569640003.db2.gz SMVMSLPPAGGLDL-BZRIBIQUSA-N 0 0 485.666 2.159 10 0 JEAERN COCCN1CCN(C(=O)c2nnc(N3CCN(c4cccc(OC)c4)CC3)c3ccccc32)CC1 ZINC000034839675 569666913 /nfs/dbraw/zinc/66/69/13/569666913.db2.gz YYSZKTKQBUQBMC-UHFFFAOYSA-N 0 0 490.608 2.369 10 0 JEAERN C[C@@H](C(=O)N1CCN(C)CC1)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21 ZINC000037511298 569791628 /nfs/dbraw/zinc/79/16/28/569791628.db2.gz KVOHSPCUFFPWLR-INIZCTEOSA-N 0 0 471.941 2.490 10 0 JEAERN CCN(CCC(=O)NC[C@H]1CCCO1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000037576892 569796149 /nfs/dbraw/zinc/79/61/49/569796149.db2.gz NOWAJWHWZCJACZ-HXUWFJFHSA-N 0 0 485.560 2.216 10 0 JEAERN CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000038658415 569806056 /nfs/dbraw/zinc/80/60/56/569806056.db2.gz XRFOIRMXQHXTRL-IFLJBQAJSA-N 0 0 454.497 2.170 10 0 in-vitro JEAERN CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C ZINC000261168692 570167285 /nfs/dbraw/zinc/16/72/85/570167285.db2.gz SMVMSLPPAGGLDL-LBVMUVSTSA-N 0 0 485.666 2.159 10 0 JEAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@](C)(C[C@H](O)[C@@]45O[C@@](OC)(C[C@H](O)[C@]14C)OC5(C)C)O3)COC2=O ZINC000013374469 574413220 /nfs/dbraw/zinc/41/32/20/574413220.db2.gz UHBMKIHOBUKYRH-SUCAIZCRSA-N 0 0 490.549 2.384 10 0 endogenous,in-man JEAERN