smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000001328042 194088236 /nfs/dbraw/zinc/08/82/36/194088236.db2.gz NBJHAFZXACQJSQ-HHHXNRCGSA-N 0 3 485.611 4.448 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342324 194098648 /nfs/dbraw/zinc/09/86/48/194098648.db2.gz FUUYRKDOAQNZMH-SFHVURJKSA-N 0 3 482.968 4.429 40 0 JIABHN O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004199831 194384251 /nfs/dbraw/zinc/38/42/51/194384251.db2.gz GPLHYXPUZDDDEK-PMPSAXMXSA-N 0 3 453.896 4.117 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635517 195067084 /nfs/dbraw/zinc/06/70/84/195067084.db2.gz GEQKMYHGSIUMMO-OAQYLSRUSA-N 0 3 492.645 4.306 40 0 JIABHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(Br)cc1 ZINC000020634755 195191512 /nfs/dbraw/zinc/19/15/12/195191512.db2.gz UTARXOVCVVXLFB-SFHVURJKSA-N 0 3 457.324 4.278 40 0 JIABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224843574 195466064 /nfs/dbraw/zinc/46/60/64/195466064.db2.gz CPCHSIFKOBZPGD-QGZVFWFLSA-N 0 3 498.476 4.450 40 0 JIABHN COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCCN(C2)CCc2c3ccccc3[nH]c21 ZINC000005615920 524017884 /nfs/dbraw/zinc/01/78/84/524017884.db2.gz PIFNLEHBGRNRKU-GDJIYFAZSA-N 0 3 461.606 4.360 40 0 JIABHN NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000013811098 555626938 /nfs/dbraw/zinc/62/69/38/555626938.db2.gz VUDBRRRYACQNPY-SVFBPWRDSA-N 0 3 482.323 4.143 40 0 JIABHN NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000013811098 555626943 /nfs/dbraw/zinc/62/69/43/555626943.db2.gz VUDBRRRYACQNPY-SVFBPWRDSA-N 0 3 482.323 4.143 40 0 JIABHN COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)c1 ZINC000100626323 569765843 /nfs/dbraw/zinc/76/58/43/569765843.db2.gz SAUBBCXGPBQBGT-VXNXHJTFSA-N 0 3 494.931 4.417 40 0 JIABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I ZINC000101026604 569780051 /nfs/dbraw/zinc/78/00/51/569780051.db2.gz GZHXOGAEXSANMA-HKBOAZHASA-N 0 3 496.304 4.342 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101053973 569780545 /nfs/dbraw/zinc/78/05/45/569780545.db2.gz JMFMTIDPAFEIIF-FKBYEOEOSA-N 0 3 495.329 4.214 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000101129896 569783954 /nfs/dbraw/zinc/78/39/54/569783954.db2.gz BWFLKAYZLZOWIC-HJOGWXRNSA-N 0 3 474.488 4.362 40 0 JIABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)cc1 ZINC000101240469 569787927 /nfs/dbraw/zinc/78/79/27/569787927.db2.gz MEOVXIPFMQXRAW-VABKMULXSA-N 0 3 450.441 4.415 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665433 569883554 /nfs/dbraw/zinc/88/35/54/569883554.db2.gz KVMGRNUONWAVAG-WFXMLNOXSA-N 0 3 471.406 4.155 40 0 JIABHN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCCC2)c2ccccc2)cc1 ZINC000224810989 569958587 /nfs/dbraw/zinc/95/85/87/569958587.db2.gz WXNZTSZWTOWOTK-UHFFFAOYSA-N 0 3 491.657 4.493 40 0 JIABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@H]3CCCN(C)C3)CCOCC2)c1 ZINC000257217674 570113464 /nfs/dbraw/zinc/11/34/64/570113464.db2.gz DAAVFCKULZBNBX-OAQYLSRUSA-N 0 3 454.586 4.299 40 0 JIABHN COCCOc1cc(CN(CCOC)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257222018 570114752 /nfs/dbraw/zinc/11/47/52/570114752.db2.gz DROFEBGLNNSBJV-QHCPKHFHSA-N 0 3 492.616 4.338 40 0 JIABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCCCC3)CCOCC2)c1 ZINC000257251221 570123611 /nfs/dbraw/zinc/12/36/11/570123611.db2.gz JPYADJMXAHJEOB-UHFFFAOYSA-N 0 3 454.586 4.443 40 0 JIABHN COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCN3CCC(C)CC3)CCCO2)cc1 ZINC000257282524 570133441 /nfs/dbraw/zinc/13/34/41/570133441.db2.gz OUBSNTDFEOSMBG-HHHXNRCGSA-N 0 3 454.586 4.441 40 0 JIABHN CC(=O)N[C@]12CN(C(=O)c3ccccc3-c3ccccc3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257312339 570142114 /nfs/dbraw/zinc/14/21/14/570142114.db2.gz UNMHHKYSNOSQBT-LSMIHOHGSA-N 0 3 453.586 4.377 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CC1 ZINC000257322257 570145259 /nfs/dbraw/zinc/14/52/59/570145259.db2.gz WFFHKLWLEHEOEE-RUZDIDTESA-N 0 3 457.618 4.207 40 0 JIABHN COc1ccccc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306130445 570178193 /nfs/dbraw/zinc/17/81/93/570178193.db2.gz JGLFXZDYJLEOSF-SVEHJYQDSA-N 0 3 485.632 4.072 40 0 JIABHN COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000408577462 570206157 /nfs/dbraw/zinc/20/61/57/570206157.db2.gz OTTCZOWKIOLQMV-UHFFFAOYSA-N 0 3 460.530 4.301 40 0 JIABHN CCNC(=N)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=N)NCC)cc3)cc2)cc1 ZINC000004707811 521731461 /nfs/dbraw/zinc/73/14/61/521731461.db2.gz YHMPDEOMDFILDM-UHFFFAOYSA-N 0 3 486.580 4.104 40 0 JIABHN COCc1ccc(CN[C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)o1 ZINC000067889707 522997093 /nfs/dbraw/zinc/99/70/93/522997093.db2.gz LBKFEXQSUGZVIV-ZBLYBZFDSA-N 0 3 478.637 4.483 40 0 biogenic,in-vitro JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000880696 553817531 /nfs/dbraw/zinc/81/75/31/553817531.db2.gz RNGLXFPVJWHGMH-UHFFFAOYSA-N 0 3 459.015 4.341 40 0 JIABHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)N[C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000009058850 554877673 /nfs/dbraw/zinc/87/76/73/554877673.db2.gz XDHHNXATEBSGJO-BUKPSGGLSA-N 0 3 457.958 4.086 40 0 JIABHN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 ZINC000009062595 554880213 /nfs/dbraw/zinc/88/02/13/554880213.db2.gz GGAZJRFEAAJMRX-UHFFFAOYSA-N 0 3 485.650 4.029 40 0 JIABHN CC(=O)[C@H]1C(C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009109648 554898087 /nfs/dbraw/zinc/89/80/87/554898087.db2.gz BBELLZXOZFNQMS-MEWSVHOLSA-N 0 3 452.485 4.388 40 0 JIABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000013751333 555609545 /nfs/dbraw/zinc/60/95/45/555609545.db2.gz ZWXHENJJFBRMMR-VJBWXMMDSA-N 0 3 464.905 4.408 40 0 JIABHN O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c([O-])c2)C1 ZINC000011866406 555842180 /nfs/dbraw/zinc/84/21/80/555842180.db2.gz IMWMUPXTXHAHKK-PZJWPPBQSA-N 0 3 468.557 4.109 40 0 JIABHN O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c([O-])c2)C1 ZINC000011866406 555842181 /nfs/dbraw/zinc/84/21/81/555842181.db2.gz IMWMUPXTXHAHKK-PZJWPPBQSA-N 0 3 468.557 4.109 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499539 556348867 /nfs/dbraw/zinc/34/88/67/556348867.db2.gz HOSUVFGTXUUVGW-VWLOTQADSA-N 0 3 491.684 4.316 40 0 JIABHN COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000059559150 569606960 /nfs/dbraw/zinc/60/69/60/569606960.db2.gz IRIFTOJCGMWVEH-UHFFFAOYSA-N 0 3 474.630 4.453 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000095396965 569723172 /nfs/dbraw/zinc/72/31/72/569723172.db2.gz GCEGBVWWMQCHPV-FKBYEOEOSA-N 0 3 462.527 4.284 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000101168368 569785648 /nfs/dbraw/zinc/78/56/48/569785648.db2.gz XNAWUXHNKFQZPE-FSSWDIPSSA-N 0 3 450.878 4.105 40 0 JIABHN O[C@H](CN(Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 ZINC000038211800 569801156 /nfs/dbraw/zinc/80/11/56/569801156.db2.gz STEPXTPIBUXRLE-BXCBQBLLSA-N 0 3 495.566 4.276 40 0 in-vitro JIABHN Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1 ZINC000039772344 569811888 /nfs/dbraw/zinc/81/18/88/569811888.db2.gz IBTZCWMIKAXGMN-UHFFFAOYSA-N 0 3 455.624 4.020 40 0 JIABHN Cc1ccccc1-n1c2nn(CN3CCN(CCC(C)C)CC3)c(=S)n2c2ccccc2c1=O ZINC000040118708 569816454 /nfs/dbraw/zinc/81/64/54/569816454.db2.gz CQPZZRWMBZMBIB-UHFFFAOYSA-N 0 3 476.650 4.099 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102724329 569817632 /nfs/dbraw/zinc/81/76/32/569817632.db2.gz MCLUSCOJDLOQOY-FDFHNCONSA-N 0 3 450.878 4.105 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102730647 569818177 /nfs/dbraw/zinc/81/81/77/569818177.db2.gz JMFMTIDPAFEIIF-BHIFYINESA-N 0 3 495.329 4.214 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000137675952 569865152 /nfs/dbraw/zinc/86/51/52/569865152.db2.gz QBDDFGGAIVCOHJ-RJGXRXQPSA-N 0 3 464.905 4.408 40 0 JIABHN Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCCC1 ZINC000224824564 569959347 /nfs/dbraw/zinc/95/93/47/569959347.db2.gz XCVLZTLGEJGPEL-UHFFFAOYSA-N 0 3 469.651 4.086 40 0 JIABHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647140 569992248 /nfs/dbraw/zinc/99/22/48/569992248.db2.gz BDTSCNQTQWQMBA-WZRMCYSBSA-N 0 3 455.385 4.064 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000242547841 570053839 /nfs/dbraw/zinc/05/38/39/570053839.db2.gz KVMGRNUONWAVAG-DBXWQHBBSA-N 0 3 471.406 4.155 40 0 JIABHN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257206796 570109987 /nfs/dbraw/zinc/10/99/87/570109987.db2.gz BEXMOGHRYALHCC-DNQXCXABSA-N 0 3 453.558 4.332 40 0 JIABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@@H]3CCCN(C)C3)CCOCC2)c1 ZINC000257217673 570113455 /nfs/dbraw/zinc/11/34/55/570113455.db2.gz DAAVFCKULZBNBX-NRFANRHFSA-N 0 3 454.586 4.299 40 0 JIABHN CCN([C@H]1CCOC2(CCN(Cc3cccc(-c4ccccc4F)c3)CC2)C1)S(C)(=O)=O ZINC000257236411 570119088 /nfs/dbraw/zinc/11/90/88/570119088.db2.gz HCAQFNMODDBFPU-QFIPXVFZSA-N 0 3 460.615 4.288 40 0 JIABHN Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCc3cccnc3)CC2)n1 ZINC000257261869 570126850 /nfs/dbraw/zinc/12/68/50/570126850.db2.gz LJCVQRRHGVXALS-UHFFFAOYSA-N 0 3 459.594 4.015 40 0 JIABHN COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCN3CCC(C)CC3)CCCO2)cc1 ZINC000257282525 570133376 /nfs/dbraw/zinc/13/33/76/570133376.db2.gz OUBSNTDFEOSMBG-MHZLTWQESA-N 0 3 454.586 4.441 40 0 JIABHN COc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 ZINC000257316512 570143566 /nfs/dbraw/zinc/14/35/66/570143566.db2.gz VFXFBGYYRZZXJT-HSZRJFAPSA-N 0 3 483.620 4.238 40 0 JIABHN Cc1cccnc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257321453 570144821 /nfs/dbraw/zinc/14/48/21/570144821.db2.gz WBSSASIXQMWENC-MHZLTWQESA-N 0 3 485.072 4.177 40 0 JIABHN CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257333227 570148549 /nfs/dbraw/zinc/14/85/49/570148549.db2.gz YASVONYABNSKOO-HSZRJFAPSA-N 0 3 467.573 4.340 40 0 JIABHN CCN([C@H]1CCOC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O ZINC000257342475 570151140 /nfs/dbraw/zinc/15/11/40/570151140.db2.gz ZOUFQSZDMDOEGO-QFIPXVFZSA-N 0 3 458.624 4.274 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000001336026 194095232 /nfs/dbraw/zinc/09/52/32/194095232.db2.gz RJXCGFZTNOZDIW-LJQANCHMSA-N 0 3 496.995 4.471 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635687 195067542 /nfs/dbraw/zinc/06/75/42/195067542.db2.gz JBPKYKICOKDMBS-OAQYLSRUSA-N 0 3 452.624 4.099 40 0 JIABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674767 195199592 /nfs/dbraw/zinc/19/95/92/195199592.db2.gz IRJWTERUMDEEJO-JWQCQUIFSA-N 0 3 469.541 4.243 40 0 JIABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2Cl)cc1 ZINC000022524864 525596669 /nfs/dbraw/zinc/59/66/69/525596669.db2.gz JWBIODKLXOFASA-UHFFFAOYSA-N 0 3 464.031 4.445 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3CC)cc2c1 ZINC000000895007 553831204 /nfs/dbraw/zinc/83/12/04/553831204.db2.gz SKDSWJUNNJNLRC-UHFFFAOYSA-N 0 3 452.624 4.250 40 0 JIABHN CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1 ZINC000008856931 554753237 /nfs/dbraw/zinc/75/32/37/554753237.db2.gz SKNIMWACWJQXID-UHFFFAOYSA-N 0 3 459.384 4.375 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000013617194 555536985 /nfs/dbraw/zinc/53/69/85/555536985.db2.gz HUIYPMWXPZQSQU-VJBWXMMDSA-N 0 3 464.905 4.408 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019941541 555560919 /nfs/dbraw/zinc/56/09/19/555560919.db2.gz BDGXPOUHYNPECJ-XMMPIXPASA-N 0 3 477.657 4.008 40 0 JIABHN COc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000022109180 555876281 /nfs/dbraw/zinc/87/62/81/555876281.db2.gz HLEZZPOIQSRVRC-UHFFFAOYSA-N 0 3 468.410 4.377 40 0 JIABHN O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1 ZINC000023127113 556016957 /nfs/dbraw/zinc/01/69/57/556016957.db2.gz LBKHKEDFEAJSBE-SIKLNZKXSA-N 0 3 454.526 4.120 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000017780374 556266551 /nfs/dbraw/zinc/26/65/51/556266551.db2.gz HGXSYGKIRWSKDW-VABKMULXSA-N 0 3 464.905 4.414 40 0 JIABHN Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(CCO)CC4)C=C3C)o2)cc1 ZINC000030883093 556386758 /nfs/dbraw/zinc/38/67/58/556386758.db2.gz VFAANDPJNGONEO-SDHOMARFSA-N 0 3 452.643 4.052 40 0 biogenic,in-vitro JIABHN COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000035442688 560079754 /nfs/dbraw/zinc/07/97/54/560079754.db2.gz HURYJAHEAFBEBS-KLJDGLGGSA-N 0 3 495.712 4.464 40 0 biogenic,in-vitro JIABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000100766277 569769332 /nfs/dbraw/zinc/76/93/32/569769332.db2.gz OFXKPXNHFCOXLP-ZLNRFVROSA-N 0 3 488.565 4.465 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 ZINC000100815273 569770733 /nfs/dbraw/zinc/77/07/33/569770733.db2.gz NKEZYWTWEOVIMM-ZRBLBEILSA-N 0 3 492.915 4.186 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)ccc1O ZINC000100968467 569777954 /nfs/dbraw/zinc/77/79/54/569777954.db2.gz LMTGYTVVQHRCGZ-FKBYEOEOSA-N 0 3 495.329 4.214 40 0 JIABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102753471 569821057 /nfs/dbraw/zinc/82/10/57/569821057.db2.gz JBORHJLCHNCQBK-XPWALMASSA-N 0 3 464.905 4.495 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664417 569883477 /nfs/dbraw/zinc/88/34/77/569883477.db2.gz HIAINZJTIBWGDO-WFXMLNOXSA-N 0 3 471.406 4.155 40 0 JIABHN S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923659 569927444 /nfs/dbraw/zinc/92/74/44/569927444.db2.gz IUZPLVRZCXLCGS-UIOOFZCWSA-N 0 3 482.613 4.281 40 0 JIABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Cl)c1Cl ZINC000224816141 569958905 /nfs/dbraw/zinc/95/89/05/569958905.db2.gz NKNPVOFHMDXREJ-UHFFFAOYSA-N 0 3 484.449 4.062 40 0 JIABHN O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1F ZINC000225607462 570008997 /nfs/dbraw/zinc/00/89/97/570008997.db2.gz JSJDFJAIWOBADT-JWQCQUIFSA-N 0 3 486.576 4.408 40 0 JIABHN Cc1cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1N1CCCC1=O ZINC000225773607 570020841 /nfs/dbraw/zinc/02/08/41/570020841.db2.gz BYXOUQBVYDOSMD-UHFFFAOYSA-N 0 3 452.624 4.081 40 0 JIABHN O=C(NCCN1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408705216 570024591 /nfs/dbraw/zinc/02/45/91/570024591.db2.gz ZTYHGKYVFJULFP-XMMPIXPASA-N 0 3 458.027 4.330 40 0 JIABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@H](C)CN3CCCC3)CCOCC2)c1 ZINC000257208336 570110361 /nfs/dbraw/zinc/11/03/61/570110361.db2.gz BLSZSBMOWJVUHQ-HXUWFJFHSA-N 0 3 454.586 4.441 40 0 JIABHN OCCN(Cc1ccc(OCCF)cc1)C[C@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000257213940 570112245 /nfs/dbraw/zinc/11/22/45/570112245.db2.gz CJUCRSSACYAAFE-NRFANRHFSA-N 0 3 468.594 4.493 40 0 JIABHN Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3cccc(OCc4ccccn4)c3)CC2)n1 ZINC000257225149 570115709 /nfs/dbraw/zinc/11/57/09/570115709.db2.gz FFBNLPZJOGSCMB-UHFFFAOYSA-N 0 3 459.594 4.015 40 0 JIABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 ZINC000257312394 570142300 /nfs/dbraw/zinc/14/23/00/570142300.db2.gz UNSUXSGBNBKEQZ-UHFFFAOYSA-N 0 3 454.611 4.268 40 0 JIABHN CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)C2CCN(CCc3ccccn3)CC2)n1 ZINC000257317945 570143932 /nfs/dbraw/zinc/14/39/32/570143932.db2.gz VLVFCURNIOWRTL-VWLOTQADSA-N 0 3 472.637 4.404 40 0 JIABHN O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 ZINC000257342514 570151134 /nfs/dbraw/zinc/15/11/34/570151134.db2.gz ZPACQDOTYVRRNU-VWLOTQADSA-N 0 3 471.960 4.319 40 0 JIABHN CN(C)CCNc1nc(NCc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035330 570182654 /nfs/dbraw/zinc/18/26/54/570182654.db2.gz RDQKBCOODVVENY-UHFFFAOYSA-N 0 3 465.907 4.125 40 0 JIABHN CN1CCC(O)(Cn2nc(-c3ccccc3)c3ccc(NC(=O)Cc4ccccc4)cc32)CC1 ZINC000057775057 195360485 /nfs/dbraw/zinc/36/04/85/195360485.db2.gz HWIMTFLZLWGVGX-UHFFFAOYSA-N 0 3 454.574 4.341 40 0 JIABHN CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929158 521230510 /nfs/dbraw/zinc/23/05/10/521230510.db2.gz XSUQSPYCRAIBMP-SANMLTNESA-N 0 3 460.626 4.160 40 0 JIABHN COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929476 524267448 /nfs/dbraw/zinc/26/74/48/524267448.db2.gz VEMSCUJFGUGQHP-SANMLTNESA-N 0 3 460.626 4.078 40 0 JIABHN O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1 ZINC000020503632 527448926 /nfs/dbraw/zinc/44/89/26/527448926.db2.gz KZBINLZMJDLONG-RBBKRZOGSA-N 0 3 461.631 4.028 40 0 biogenic,in-vitro JIABHN Clc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1 ZINC000022074064 555870534 /nfs/dbraw/zinc/87/05/34/555870534.db2.gz KSMFUSXXCKIKMA-UHFFFAOYSA-N 0 3 453.808 4.493 40 0 JIABHN COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCCC3)CC2)cc1OC ZINC000022928584 555979440 /nfs/dbraw/zinc/97/94/40/555979440.db2.gz QEGFCZLULISQSO-VWLOTQADSA-N 0 3 468.646 4.235 40 0 JIABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc(F)cc3)n3c4ccccc4nc32)cc1 ZINC000039964041 569812528 /nfs/dbraw/zinc/81/25/28/569812528.db2.gz IQNIGVZODSMGSS-QHCPKHFHSA-N 0 3 458.493 4.343 40 0 JIABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000102724636 569817505 /nfs/dbraw/zinc/81/75/05/569817505.db2.gz ZWXHENJJFBRMMR-XPWALMASSA-N 0 3 464.905 4.408 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102739945 569819074 /nfs/dbraw/zinc/81/90/74/569819074.db2.gz AUPQKCUGFNPISI-XPWALMASSA-N 0 3 464.905 4.414 40 0 JIABHN Cc1ccccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000224808303 569958516 /nfs/dbraw/zinc/95/85/16/569958516.db2.gz MFXWVIOFYXWIOU-UHFFFAOYSA-N 0 3 491.657 4.493 40 0 JIABHN Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000224923983 569963550 /nfs/dbraw/zinc/96/35/50/569963550.db2.gz FYXAXFXGTIWEMC-BWAHOGKJSA-N 0 3 459.546 4.471 40 0 JIABHN Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCN1CCc2ccccc2C1 ZINC000225128149 569976950 /nfs/dbraw/zinc/97/69/50/569976950.db2.gz GBKHMMJHUWJYRO-BWAHOGKJSA-N 0 3 459.615 4.392 40 0 JIABHN O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 ZINC000225585842 570007644 /nfs/dbraw/zinc/00/76/44/570007644.db2.gz LCBLCPKQRWJKBR-LOSJGSFVSA-N 0 3 486.576 4.408 40 0 JIABHN COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225661772 570013202 /nfs/dbraw/zinc/01/32/02/570013202.db2.gz GPIJYBDGLOVHRJ-CLJLJLNGSA-N 0 3 498.612 4.277 40 0 JIABHN Cn1c(=O)c2c(-c3ccc(CCc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1C3O ZINC000408987708 570092949 /nfs/dbraw/zinc/09/29/49/570092949.db2.gz QWUQUKBLWFPEDA-MHZLTWQESA-N 0 3 475.548 4.147 40 0 JIABHN c1ccc(CN2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199609 570107526 /nfs/dbraw/zinc/10/75/26/570107526.db2.gz AACKYYNJYZANMO-GGXMVOPNSA-N 0 3 472.633 4.211 40 0 JIABHN c1ccc(CN2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199612 570107550 /nfs/dbraw/zinc/10/75/50/570107550.db2.gz AACKYYNJYZANMO-WNJJXGMVSA-N 0 3 472.633 4.211 40 0 JIABHN CC(=O)N1CCN([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257209530 570110809 /nfs/dbraw/zinc/11/08/09/570110809.db2.gz BQTKTHAFFKVPNU-NSOVKSMOSA-N 0 3 493.692 4.053 40 0 JIABHN Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C)C[C@@H](Cc4ccc5ncccc5c4)C3)c2)n1 ZINC000257218688 570113698 /nfs/dbraw/zinc/11/36/98/570113698.db2.gz DECYDKBYERJKSO-HSZRJFAPSA-N 0 3 453.590 4.284 40 0 JIABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCC3(C[C@H](Oc4ccccc4)CO3)CC2)CC1 ZINC000257293311 570136523 /nfs/dbraw/zinc/13/65/23/570136523.db2.gz QOYSTTLPRXUQIE-DEOSSOPVSA-N 0 3 466.597 4.309 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 ZINC000257329890 570147556 /nfs/dbraw/zinc/14/75/56/570147556.db2.gz XLXZQPZWOARNFA-SANMLTNESA-N 0 3 467.997 4.222 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707802 195093453 /nfs/dbraw/zinc/09/34/53/195093453.db2.gz QXTJEGCCOUXMCX-NRFANRHFSA-N 0 3 452.530 4.194 40 0 JIABHN Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224825136 195462345 /nfs/dbraw/zinc/46/23/45/195462345.db2.gz MPFZVBSXVMZDID-IBGZPJMESA-N 0 3 478.058 4.105 40 0 JIABHN CN(Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccc(-c3ccccc3)cc2)nn1)Cc1ccccc1 ZINC000005412523 523491340 /nfs/dbraw/zinc/49/13/40/523491340.db2.gz JHURESLPOMSANG-VZNYXHRGSA-N 0 3 495.627 4.074 40 0 biogenic,in-vitro JIABHN Cc1cc(CNC(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)N2)no1 ZINC000049171945 524741671 /nfs/dbraw/zinc/74/16/71/524741671.db2.gz CYCOLVGEGVBXLH-GOTSBHOMSA-N 0 3 461.566 4.200 40 0 biogenic,in-vitro JIABHN COC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084779 554486619 /nfs/dbraw/zinc/48/66/19/554486619.db2.gz HYLBJCWJBAFCRX-DQEYMECFSA-N 0 3 476.642 4.353 40 0 JIABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000008741542 554644021 /nfs/dbraw/zinc/64/40/21/554644021.db2.gz OFXKPXNHFCOXLP-ZRBLBEILSA-N 0 3 488.565 4.465 40 0 JIABHN O=C(CC1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019962022 555573066 /nfs/dbraw/zinc/57/30/66/555573066.db2.gz HXJVOYGBWYFJRS-HXUWFJFHSA-N 0 3 476.439 4.160 40 0 JIABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc(F)c(F)c3)n3c4ccccc4nc32)cc1 ZINC000019962221 555573693 /nfs/dbraw/zinc/57/36/93/555573693.db2.gz IQNGLYLCDRZLNC-HSZRJFAPSA-N 0 3 476.483 4.482 40 0 JIABHN COc1cc(CN2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC ZINC000020228315 555718705 /nfs/dbraw/zinc/71/87/05/555718705.db2.gz GPZAGPUOXJFEME-DEOSSOPVSA-N 0 3 466.622 4.406 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)cc1 ZINC000012017532 555885349 /nfs/dbraw/zinc/88/53/49/555885349.db2.gz HNJRRLPWIAKGJM-HKBOAZHASA-N 0 3 466.877 4.161 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929310 555981325 /nfs/dbraw/zinc/98/13/25/555981325.db2.gz JLHPYDPQIIPMPW-HSZRJFAPSA-N 0 3 454.981 4.164 40 0 JIABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 ZINC000019817720 556384209 /nfs/dbraw/zinc/38/42/09/556384209.db2.gz DBMUYDYTEFGMTE-DEOSSOPVSA-N 0 3 498.539 4.338 40 0 JIABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000095346133 569722250 /nfs/dbraw/zinc/72/22/50/569722250.db2.gz JBORHJLCHNCQBK-VJBWXMMDSA-N 0 3 464.905 4.495 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1=O ZINC000100766256 569769281 /nfs/dbraw/zinc/76/92/81/569769281.db2.gz JUJAPQYUNVFBIH-NJYVYQBISA-N 0 3 462.527 4.203 40 0 JIABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000101026105 569779964 /nfs/dbraw/zinc/77/99/64/569779964.db2.gz NQPPPVRLHXBNOG-SDHSZQHLSA-N 0 3 474.513 4.241 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102759698 569821753 /nfs/dbraw/zinc/82/17/53/569821753.db2.gz DAYQNLSVLIETRN-ZFGGDYGUSA-N 0 3 494.931 4.417 40 0 JIABHN CCOC[C@@]1(CN)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240557 569883172 /nfs/dbraw/zinc/88/31/72/569883172.db2.gz IFXFCJYVWYTJQT-FHWLQOOXSA-N 0 3 458.805 4.024 40 0 JIABHN Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000224808440 569958469 /nfs/dbraw/zinc/95/84/69/569958469.db2.gz KWIYXUGUFMMCHW-UHFFFAOYSA-N 0 3 491.657 4.493 40 0 JIABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1Cl ZINC000224820552 569959136 /nfs/dbraw/zinc/95/91/36/569959136.db2.gz ISVXEQFCCGELCR-UHFFFAOYSA-N 0 3 484.449 4.062 40 0 JIABHN Cc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C ZINC000224825410 569959351 /nfs/dbraw/zinc/95/93/51/569959351.db2.gz UETXWCVMVMKMDH-UHFFFAOYSA-N 0 3 471.667 4.152 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000224844868 569960049 /nfs/dbraw/zinc/96/00/49/569960049.db2.gz AUJCMZNSZSWFDW-RUZDIDTESA-N 0 3 471.667 4.150 40 0 JIABHN C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)C1 ZINC000225806782 570022823 /nfs/dbraw/zinc/02/28/23/570022823.db2.gz JDSUTDQVKIIQSB-KRWDZBQOSA-N 0 3 494.082 4.165 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242498492 570053867 /nfs/dbraw/zinc/05/38/67/570053867.db2.gz HIAINZJTIBWGDO-WAOWUJCRSA-N 0 3 471.406 4.155 40 0 JIABHN Cc1cccnc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201208 570108124 /nfs/dbraw/zinc/10/81/24/570108124.db2.gz AGTMURTWGWNZIT-AREMUKBSSA-N 0 3 472.029 4.262 40 0 JIABHN Cn1ccnc1COc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257203034 570108739 /nfs/dbraw/zinc/10/87/39/570108739.db2.gz AOIXWUKLDYWKSI-DEOSSOPVSA-N 0 3 498.627 4.353 40 0 JIABHN CN(C)CCOc1cccc(C(=O)N2[C@H](c3ccccc3F)C[C@]3(C)NC(=O)CCCC[C@H]23)c1 ZINC000257221656 570114510 /nfs/dbraw/zinc/11/45/10/570114510.db2.gz DQAFORAQGHFTDB-DPZBCOQUSA-N 0 3 467.585 4.171 40 0 JIABHN O=C(CN1CCC(Cc2ccccc2)CC1)N1CCC[C@@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257264685 570127736 /nfs/dbraw/zinc/12/77/36/570127736.db2.gz LVPYPDCHCQHKAX-NDEPHWFRSA-N 0 3 461.606 4.349 40 0 JIABHN O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 ZINC000257342513 570151097 /nfs/dbraw/zinc/15/10/97/570151097.db2.gz ZPACQDOTYVRRNU-RUZDIDTESA-N 0 3 471.960 4.319 40 0 JIABHN Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000260897506 570162462 /nfs/dbraw/zinc/16/24/62/570162462.db2.gz MPFZVBSXVMZDID-LJQANCHMSA-N 0 3 478.058 4.105 40 0 JIABHN CN(C)CCNc1nc(Nc2c(F)ccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329022996 570182034 /nfs/dbraw/zinc/18/20/34/570182034.db2.gz OPZHUSJWFXQKMG-UHFFFAOYSA-N 0 3 471.405 4.020 40 0 JIABHN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)n(C)n2)cc1 ZINC000008635280 123058671 /nfs/dbraw/zinc/05/86/71/123058671.db2.gz DUOXFFXFQDCIBD-WPYKKVEZSA-N 0 3 452.599 4.332 40 0 biogenic,in-vitro JIABHN CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000004758310 194395012 /nfs/dbraw/zinc/39/50/12/194395012.db2.gz WEEZXTYSZCCMIM-PKLSKMGNSA-N 0 3 463.574 4.073 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012709846 195094310 /nfs/dbraw/zinc/09/43/10/195094310.db2.gz KDARYAOPZAQNNU-OAQYLSRUSA-N 0 3 494.592 4.072 40 0 JIABHN CCC(=O)N[C@H]1CN(Cc2c(C)nn(C(C)C)c2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12 ZINC000057773980 195360036 /nfs/dbraw/zinc/36/00/36/195360036.db2.gz GYQAYPZPFGWBRD-RPWUZVMVSA-N 0 3 451.615 4.075 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O ZINC000096297836 130052153 /nfs/dbraw/zinc/05/21/53/130052153.db2.gz VFKHRZXLQGMXTJ-DSITVLBTSA-N 0 3 471.513 4.095 40 0 JIABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000004325737 520386249 /nfs/dbraw/zinc/38/62/49/520386249.db2.gz NQPPPVRLHXBNOG-GVAUOCQISA-N 0 3 474.513 4.241 40 0 JIABHN COC(=O)c1cc(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](C3CCCCC3)[C@H]2C1=O ZINC000036107558 521829873 /nfs/dbraw/zinc/82/98/73/521829873.db2.gz WBVKHQKSXSTCGO-AQNXPRMDSA-N 0 3 454.548 4.102 40 0 JIABHN c1coc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCc3ccc(-c4ccccc4)cc3)n2)c1 ZINC000005433939 526560500 /nfs/dbraw/zinc/56/05/00/526560500.db2.gz RIDWUXPTIWITDK-IHBRBHLJSA-N 0 3 454.530 4.140 40 0 biogenic,in-vitro JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cccc(OC)c3)cc2c1 ZINC000000928167 553865947 /nfs/dbraw/zinc/86/59/47/553865947.db2.gz FIGGIRRIOKIKGI-UHFFFAOYSA-N 0 3 480.634 4.230 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000008741706 554644339 /nfs/dbraw/zinc/64/43/39/554644339.db2.gz ZJEGTPIKQQCQIL-SMIHKQSGSA-N 0 3 456.498 4.223 40 0 JIABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 ZINC000022109217 555876310 /nfs/dbraw/zinc/87/63/10/555876310.db2.gz KHPUGYNCQXQHCS-UHFFFAOYSA-N 0 3 492.443 4.222 40 0 JIABHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2nsnc2c1 ZINC000057314113 569596861 /nfs/dbraw/zinc/59/68/61/569596861.db2.gz METZJAAHSPBPQJ-UHFFFAOYSA-N 0 3 488.642 4.140 40 0 JIABHN COc1cc2cc(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c(=O)[nH]c2cc1OC ZINC000072336299 569703409 /nfs/dbraw/zinc/70/34/09/569703409.db2.gz NRLKNUNFVMBXBU-UHFFFAOYSA-N 0 3 484.600 4.480 40 0 JIABHN COC(=O)c1cc(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](C3CCCCC3)[C@H]2C1=O ZINC000095481366 569724793 /nfs/dbraw/zinc/72/47/93/569724793.db2.gz WBVKHQKSXSTCGO-AABGKKOBSA-N 0 3 454.548 4.102 40 0 JIABHN C[C@H]1C[C@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 ZINC000097993245 569748681 /nfs/dbraw/zinc/74/86/81/569748681.db2.gz YXJPCDWYTDRVLD-PMOZRXSBSA-N 0 3 457.640 4.115 40 0 JIABHN O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000038831752 569808536 /nfs/dbraw/zinc/80/85/36/569808536.db2.gz XFKQLOBLSHDMCS-UHFFFAOYSA-N 0 3 455.602 4.007 40 0 JIABHN Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1 ZINC000039755668 569811406 /nfs/dbraw/zinc/81/14/06/569811406.db2.gz IQSREKMLFFWGNY-UHFFFAOYSA-N 0 3 469.651 4.410 40 0 JIABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc(F)cc3)n3c4ccccc4nc32)cc1 ZINC000039964040 569812538 /nfs/dbraw/zinc/81/25/38/569812538.db2.gz IQNIGVZODSMGSS-HSZRJFAPSA-N 0 3 458.493 4.343 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000102700293 569816226 /nfs/dbraw/zinc/81/62/26/569816226.db2.gz HUIYPMWXPZQSQU-XPWALMASSA-N 0 3 464.905 4.408 40 0 JIABHN CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000102763996 569822623 /nfs/dbraw/zinc/82/26/23/569822623.db2.gz BCRALWJTFKMIOT-XPWALMASSA-N 0 3 461.905 4.350 40 0 JIABHN Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 ZINC000210610771 569875977 /nfs/dbraw/zinc/87/59/77/569875977.db2.gz IOMMMLWIABWRKL-OEMHODTASA-N 0 3 495.027 4.317 40 0 JIABHN CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218669012 569883536 /nfs/dbraw/zinc/88/35/36/569883536.db2.gz GMTRVODRYXTSLQ-JTAQYXEDSA-N 0 3 465.015 4.064 40 0 JIABHN COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000224831023 569959490 /nfs/dbraw/zinc/95/94/90/569959490.db2.gz YZHRVKXRVOGVBI-ZEQRLZLVSA-N 0 3 457.559 4.462 40 0 JIABHN CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1 ZINC000224842396 569959944 /nfs/dbraw/zinc/95/99/44/569959944.db2.gz FJXXBRIMAJSLBE-UHFFFAOYSA-N 0 3 469.651 4.023 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224845780 569960123 /nfs/dbraw/zinc/96/01/23/569960123.db2.gz PQUOHQLBYJUJSO-DEOSSOPVSA-N 0 3 492.085 4.495 40 0 JIABHN Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224846596 569960144 /nfs/dbraw/zinc/96/01/44/569960144.db2.gz CGPLHIUCTKGGKC-UHFFFAOYSA-N 0 3 471.667 4.152 40 0 JIABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NC(C)=O ZINC000225313552 569989840 /nfs/dbraw/zinc/98/98/40/569989840.db2.gz SKRCEPQVUZRCQM-LOSJGSFVSA-N 0 3 484.585 4.411 40 0 JIABHN CCN1CCC[C@@H]1CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647137 569992230 /nfs/dbraw/zinc/99/22/30/569992230.db2.gz BDTSCNQTQWQMBA-AHRDFGCISA-N 0 3 455.385 4.064 40 0 JIABHN O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 ZINC000225585816 570007698 /nfs/dbraw/zinc/00/76/98/570007698.db2.gz LCBLCPKQRWJKBR-RPBOFIJWSA-N 0 3 486.576 4.408 40 0 JIABHN COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225661744 570013191 /nfs/dbraw/zinc/01/31/91/570013191.db2.gz GPIJYBDGLOVHRJ-IZZNHLLZSA-N 0 3 498.612 4.277 40 0 JIABHN O=C(NCCSc1n[nH]c(-c2ccccc2)n1)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000225904168 570026756 /nfs/dbraw/zinc/02/67/56/570026756.db2.gz NNBMKAZGPSRKGN-LJQANCHMSA-N 0 3 456.015 4.246 40 0 JIABHN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242495702 570053880 /nfs/dbraw/zinc/05/38/80/570053880.db2.gz GMTRVODRYXTSLQ-ZRCGQRJVSA-N 0 3 465.015 4.064 40 0 JIABHN CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257223743 570115125 /nfs/dbraw/zinc/11/51/25/570115125.db2.gz DYQNELIFSZHIBZ-RBJSKKJNSA-N 0 3 473.617 4.316 40 0 JIABHN Cc1ccc(C2(C(=O)N3CCN(C)C[C@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 ZINC000257233683 570118184 /nfs/dbraw/zinc/11/81/84/570118184.db2.gz GQFDRQOOUWFFRS-QHCPKHFHSA-N 0 3 457.618 4.224 40 0 JIABHN CCc1nccn1CCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OC ZINC000257250353 570123317 /nfs/dbraw/zinc/12/33/17/570123317.db2.gz JMESASKJMPANMI-UHFFFAOYSA-N 0 3 483.584 4.078 40 0 JIABHN CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257302922 570139382 /nfs/dbraw/zinc/13/93/82/570139382.db2.gz SFACLBQSYTYCCZ-FQEVSTJZSA-N 0 3 453.546 4.064 40 0 JIABHN Cc1cccnc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257321452 570144799 /nfs/dbraw/zinc/14/47/99/570144799.db2.gz WBSSASIXQMWENC-HHHXNRCGSA-N 0 3 485.072 4.177 40 0 JIABHN O=C(Nc1cccnc1)c1ccc2n1-c1ncccc1NC21CCN(Cc2ccsc2)CC1 ZINC000306129470 570178257 /nfs/dbraw/zinc/17/82/57/570178257.db2.gz IECNEHVILNOJPN-UHFFFAOYSA-N 0 3 456.575 4.498 40 0 JIABHN COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCCN(C2)CCc2c3ccccc3[nH]c21 ZINC000001618320 194129561 /nfs/dbraw/zinc/12/95/61/194129561.db2.gz PIFNLEHBGRNRKU-HMILPKGGSA-N 0 3 461.606 4.360 40 0 JIABHN O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004374465 194388533 /nfs/dbraw/zinc/38/85/33/194388533.db2.gz CDPOFXVLELFQGF-KBAYOESNSA-N 0 3 498.347 4.226 40 0 JIABHN CC(C)c1ccc(S(=O)(=O)C2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 ZINC000009407608 555168990 /nfs/dbraw/zinc/16/89/90/555168990.db2.gz PZKDCENNEIAXRT-CUWPLCDZSA-N 0 3 464.381 4.127 40 0 JIABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1I ZINC000018059146 556281539 /nfs/dbraw/zinc/28/15/39/556281539.db2.gz GZHXOGAEXSANMA-ACRUOGEOSA-N 0 3 496.304 4.342 40 0 JIABHN CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019522950 556350725 /nfs/dbraw/zinc/35/07/25/556350725.db2.gz TXIZMKYJYQAQEO-AREMUKBSSA-N 0 3 489.668 4.232 40 0 JIABHN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)CC1C(=O)Nc1ccccc1C(F)(F)F ZINC000019819166 556387620 /nfs/dbraw/zinc/38/76/20/556387620.db2.gz BDYSHLQKJHITCT-HNNXBMFYSA-N 0 3 450.388 4.283 40 0 JIABHN COc1ccc(C(=O)Nc2cccc([O-])c2NC(=O)c2ccc(N3CCC[N@H+](C)CC3)cc2)cc1 ZINC000070647134 569695469 /nfs/dbraw/zinc/69/54/69/569695469.db2.gz IJNIQYINMSGIPS-UHFFFAOYSA-N 0 3 474.561 4.047 40 0 investigational JIABHN COc1ccc(C(=O)Nc2cccc([O-])c2NC(=O)c2ccc(N3CCC[N@@H+](C)CC3)cc2)cc1 ZINC000070647134 569695471 /nfs/dbraw/zinc/69/54/71/569695471.db2.gz IJNIQYINMSGIPS-UHFFFAOYSA-N 0 3 474.561 4.047 40 0 investigational JIABHN CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000038850413 569808847 /nfs/dbraw/zinc/80/88/47/569808847.db2.gz UEGUDDDQFZXYQA-UHFFFAOYSA-N 0 3 455.624 4.345 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3ON2c2ccccc2)ccc1O ZINC000136786348 569864798 /nfs/dbraw/zinc/86/47/98/569864798.db2.gz CKZAHMJDNFJSRR-FDFHNCONSA-N 0 3 484.430 4.471 40 0 JIABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224824385 569959332 /nfs/dbraw/zinc/95/93/32/569959332.db2.gz IJEMFHZEOBTMCX-QGZVFWFLSA-N 0 3 498.476 4.450 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C ZINC000225262902 569986768 /nfs/dbraw/zinc/98/67/68/569986768.db2.gz HWIFUYWXJLWPLS-UIOOFZCWSA-N 0 3 498.612 4.338 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@H+](Cc4cccc(C(=O)[O-])c4)CC[C@@H]3O[C@H]21 ZINC000257283573 570133715 /nfs/dbraw/zinc/13/37/15/570133715.db2.gz OYWOGIBOKBLJRU-FNFLUXIASA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@@H+](Cc4cccc(C(=O)[O-])c4)CC[C@@H]3O[C@H]21 ZINC000257283573 570133716 /nfs/dbraw/zinc/13/37/16/570133716.db2.gz OYWOGIBOKBLJRU-FNFLUXIASA-N 0 3 494.632 4.465 40 0 JIABHN COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1cnnc1 ZINC000257290613 570135750 /nfs/dbraw/zinc/13/57/50/570135750.db2.gz QDOZMBHHKLRPDZ-UHFFFAOYSA-N 0 3 480.609 4.043 40 0 JIABHN Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 ZINC000257298446 570137975 /nfs/dbraw/zinc/13/79/75/570137975.db2.gz RLQJJKQKDATDNZ-XMMPIXPASA-N 0 3 463.622 4.142 40 0 JIABHN CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CCN(C)CC2)CC[C@@H]1Oc1cccc(Cl)c1 ZINC000257300958 570138735 /nfs/dbraw/zinc/13/87/35/570138735.db2.gz RWJADYAVSUKZFG-OZXSUGGESA-N 0 3 498.067 4.326 40 0 JIABHN CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cnc(NC)nc4)CC3)CO[C@H]21 ZINC000257301779 570138872 /nfs/dbraw/zinc/13/88/72/570138872.db2.gz RZWSOWQDTJQRQR-RBBKRZOGSA-N 0 3 452.599 4.448 40 0 JIABHN CSc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000329026205 570182171 /nfs/dbraw/zinc/18/21/71/570182171.db2.gz PKONIKONYUWDAB-UHFFFAOYSA-N 0 3 463.529 4.325 40 0 JIABHN CC(C)CN1CN(c2ccccc2)C2(CCN(C[C@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O ZINC000001640537 194130279 /nfs/dbraw/zinc/13/02/79/194130279.db2.gz PWWHDTGZOLYQTO-MUUNZHRXSA-N 0 3 495.639 4.253 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3OC)cc2c1 ZINC000012833566 195151025 /nfs/dbraw/zinc/15/10/25/195151025.db2.gz YAFOPIWSNJWCKJ-UHFFFAOYSA-N 0 3 480.634 4.230 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000036091214 522079255 /nfs/dbraw/zinc/07/92/55/522079255.db2.gz NMRMDEFPEGIYCU-ZRBLBEILSA-N 0 3 474.538 4.246 40 0 JIABHN O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1 ZINC000020503236 527448682 /nfs/dbraw/zinc/44/86/82/527448682.db2.gz URSZQLPSEAJPAY-DOTOQJQBSA-N 0 3 460.452 4.119 40 0 biogenic,in-vitro JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 ZINC000000880594 553817490 /nfs/dbraw/zinc/81/74/90/553817490.db2.gz QEPBNLNWGPWRHT-UHFFFAOYSA-N 0 3 452.624 4.250 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511803 555483542 /nfs/dbraw/zinc/48/35/42/555483542.db2.gz SEVBLPAIGPJGCI-QFIPXVFZSA-N 0 3 476.577 4.126 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)ccc1O ZINC000013661735 555556528 /nfs/dbraw/zinc/55/65/28/555556528.db2.gz LMTGYTVVQHRCGZ-FSSWDIPSSA-N 0 3 495.329 4.214 40 0 JIABHN Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236433 556337089 /nfs/dbraw/zinc/33/70/89/556337089.db2.gz MBBKWNBYXTWUKD-SANMLTNESA-N 0 3 489.668 4.368 40 0 JIABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019819487 556387982 /nfs/dbraw/zinc/38/79/82/556387982.db2.gz ZBQLZZUMJKVFLJ-FQEVSTJZSA-N 0 3 482.466 4.258 40 0 JIABHN O=C1[C@@H]2C[C@@H](CN2C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 ZINC000096111961 560061083 /nfs/dbraw/zinc/06/10/83/560061083.db2.gz NXGONNSJSRDFSK-FPOVZHCZSA-N 0 3 462.468 4.133 40 0 biogenic,in-vitro JIABHN O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@@]3(CCCNC3)C2=O)cc1 ZINC000095101118 569721702 /nfs/dbraw/zinc/72/17/02/569721702.db2.gz MENPCZMQAJGBCI-SANMLTNESA-N 0 3 460.509 4.111 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 ZINC000101186505 569786405 /nfs/dbraw/zinc/78/64/05/569786405.db2.gz JUHQTEMNFGERIA-DSITVLBTSA-N 0 3 455.514 4.259 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102721415 569817389 /nfs/dbraw/zinc/81/73/89/569817389.db2.gz TVAZPMIFQMFVAP-BHIFYINESA-N 0 3 450.878 4.105 40 0 JIABHN CCOC[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240410 569883076 /nfs/dbraw/zinc/88/30/76/569883076.db2.gz IFXFCJYVWYTJQT-QYZOEREBSA-N 0 3 458.805 4.024 40 0 JIABHN S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923603 569927433 /nfs/dbraw/zinc/92/74/33/569927433.db2.gz IUZPLVRZCXLCGS-CLJLJLNGSA-N 0 3 482.613 4.281 40 0 JIABHN CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000223963936 569928644 /nfs/dbraw/zinc/92/86/44/569928644.db2.gz YYFDTQZIAJNHIZ-RPWUZVMVSA-N 0 3 454.559 4.403 40 0 JIABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cc(Cl)cc(Cl)c1 ZINC000224814724 569958828 /nfs/dbraw/zinc/95/88/28/569958828.db2.gz BULJBWRCCPCYCK-UHFFFAOYSA-N 0 3 484.449 4.062 40 0 JIABHN COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224827017 569959381 /nfs/dbraw/zinc/95/93/81/569959381.db2.gz QCBKOXJOFVGOFM-UHFFFAOYSA-N 0 3 499.677 4.032 40 0 JIABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224844259 569960069 /nfs/dbraw/zinc/96/00/69/569960069.db2.gz XBLRAJQURFQECC-KRWDZBQOSA-N 0 3 498.476 4.450 40 0 JIABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NC(C)=O ZINC000225313581 569989853 /nfs/dbraw/zinc/98/98/53/569989853.db2.gz SKRCEPQVUZRCQM-JWQCQUIFSA-N 0 3 484.585 4.411 40 0 JIABHN Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1 ZINC000225385947 569994375 /nfs/dbraw/zinc/99/43/75/569994375.db2.gz RCLRTXQEGISHQY-BWAHOGKJSA-N 0 3 459.615 4.392 40 0 JIABHN CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 ZINC000225802666 570022491 /nfs/dbraw/zinc/02/24/91/570022491.db2.gz RMFZRODNHPIHMO-UHFFFAOYSA-N 0 3 494.082 4.165 40 0 JIABHN Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1 ZINC000257215566 570112739 /nfs/dbraw/zinc/11/27/39/570112739.db2.gz CQRTWKFHYACHER-MHZLTWQESA-N 0 3 465.569 4.017 40 0 JIABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC3(C[C@@H](Oc4ccccc4)CO3)CC2)CC1 ZINC000257293510 570136541 /nfs/dbraw/zinc/13/65/41/570136541.db2.gz QPUMTXWMOVLHQL-RUZDIDTESA-N 0 3 466.597 4.309 40 0 JIABHN CC(=O)N[C@]12CN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257302997 570139379 /nfs/dbraw/zinc/13/93/79/570139379.db2.gz SFJDKEDEKJVQQG-YQKLYGQBSA-N 0 3 467.613 4.229 40 0 JIABHN O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCC[C@@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257307088 570140420 /nfs/dbraw/zinc/14/04/20/570140420.db2.gz SXDVQXQCXXEGJP-MHZLTWQESA-N 0 3 465.569 4.446 40 0 JIABHN CN(Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257307368 570140564 /nfs/dbraw/zinc/14/05/64/570140564.db2.gz SYIDNJTXLAZJKY-DGWZTRNLSA-N 0 3 459.030 4.355 40 0 JIABHN Cc1cc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257320782 570144668 /nfs/dbraw/zinc/14/46/68/570144668.db2.gz VYPVDPFTYXHIFM-UHFFFAOYSA-N 0 3 457.622 4.411 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CC1 ZINC000257322258 570145272 /nfs/dbraw/zinc/14/52/72/570145272.db2.gz WFFHKLWLEHEOEE-VWLOTQADSA-N 0 3 457.618 4.207 40 0 JIABHN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)cc1 ZINC000409223056 570175101 /nfs/dbraw/zinc/17/51/01/570175101.db2.gz YRCVDZMXXMYIMF-FYJGNVAPSA-N 0 3 462.531 4.173 40 0 JIABHN c1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000001328030 194088262 /nfs/dbraw/zinc/08/82/62/194088262.db2.gz ZBNXYKLKXOYIEO-HHHXNRCGSA-N 0 3 467.621 4.309 40 0 JIABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674776 195199341 /nfs/dbraw/zinc/19/93/41/195199341.db2.gz IRJWTERUMDEEJO-DQEYMECFSA-N 0 3 469.541 4.243 40 0 JIABHN COCCN(C)c1nc(C2CCN(Cc3ccc(OC)cc3)CC2)cc2c1ncn2C(C)C ZINC000096100031 129957864 /nfs/dbraw/zinc/95/78/64/129957864.db2.gz AFTWCWICZQJYEK-UHFFFAOYSA-N 0 3 451.615 4.483 40 0 JIABHN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@@]1(c3ccccc3N(Cc3ccc(F)cc3)C1=O)N1CCCC[C@@H]21 ZINC000014944839 527111093 /nfs/dbraw/zinc/11/10/93/527111093.db2.gz XBBKJXQYCRFCCP-VWDBNSKXSA-N 0 3 495.554 4.242 40 0 JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000880640 553817470 /nfs/dbraw/zinc/81/74/70/553817470.db2.gz VVJZPVUFRQZWRG-UHFFFAOYSA-N 0 3 452.624 4.304 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccco3)[C@@H]2C1=O ZINC000008741677 554644429 /nfs/dbraw/zinc/64/44/29/554644429.db2.gz QAFGMPZFOYDIMG-OTWHNJEPSA-N 0 3 486.933 4.449 40 0 JIABHN O=C(CC1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000019962024 555573023 /nfs/dbraw/zinc/57/30/23/555573023.db2.gz HXJVOYGBWYFJRS-FQEVSTJZSA-N 0 3 476.439 4.160 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000022107827 555874547 /nfs/dbraw/zinc/87/45/47/555874547.db2.gz JAHVIYMNPDIWMJ-UHFFFAOYSA-N 0 3 465.554 4.271 40 0 JIABHN COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCCC3)CC2)cc1OC ZINC000022928580 555979456 /nfs/dbraw/zinc/97/94/56/555979456.db2.gz QEGFCZLULISQSO-RUZDIDTESA-N 0 3 468.646 4.235 40 0 JIABHN COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)c1 ZINC000008636175 560210588 /nfs/dbraw/zinc/21/05/88/560210588.db2.gz WDJVTDWLUMXPHT-DBVUQKKJSA-N 0 3 495.674 4.100 40 0 biogenic,in-vitro JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 ZINC000100799081 569770469 /nfs/dbraw/zinc/77/04/69/569770469.db2.gz RTCSXXQUPAKSCE-SGNDLWITSA-N 0 3 456.498 4.223 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 ZINC000100815270 569770738 /nfs/dbraw/zinc/77/07/38/569770738.db2.gz NKEZYWTWEOVIMM-VJBWXMMDSA-N 0 3 492.915 4.186 40 0 JIABHN COc1ccccc1N1CCN(Cc2coc([O-])c(C[N@@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2=O)CC1 ZINC000101363869 569794386 /nfs/dbraw/zinc/79/43/86/569794386.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 0 3 481.637 4.077 40 0 JIABHN COc1ccccc1N1CCN(Cc2coc([O-])c(C[N@H+]3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2=O)CC1 ZINC000101363869 569794387 /nfs/dbraw/zinc/79/43/87/569794387.db2.gz IIKSPZGJTMRCLP-LYZGTLIUSA-N 0 3 481.637 4.077 40 0 JIABHN O[C@@H](CN(Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211801 569801144 /nfs/dbraw/zinc/80/11/44/569801144.db2.gz STEPXTPIBUXRLE-YFVZOPNBSA-N 0 3 495.566 4.276 40 0 in-vitro JIABHN Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)c1 ZINC000224326884 569940725 /nfs/dbraw/zinc/94/07/25/569940725.db2.gz DXEKHTCCYVUVDE-BWAHOGKJSA-N 0 3 459.615 4.392 40 0 JIABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c(OC)c1 ZINC000224798169 569958041 /nfs/dbraw/zinc/95/80/41/569958041.db2.gz CLNVLGAQBUFJKG-RPWUZVMVSA-N 0 3 457.559 4.462 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000224833049 569959633 /nfs/dbraw/zinc/95/96/33/569959633.db2.gz QANBSRVGJYNTPK-RUZDIDTESA-N 0 3 471.667 4.150 40 0 JIABHN O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901596 570026617 /nfs/dbraw/zinc/02/66/17/570026617.db2.gz BTIPBAICGAPUFA-SHQCIBLASA-N 0 3 469.585 4.009 40 0 JIABHN CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)[C@H]2O)CC1 ZINC000257216636 570113144 /nfs/dbraw/zinc/11/31/44/570113144.db2.gz CVLUJXKZSODIDV-LSMIHOHGSA-N 0 3 493.692 4.051 40 0 JIABHN CC1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257228740 570116712 /nfs/dbraw/zinc/11/67/12/570116712.db2.gz FVAJOCLXHHAFMV-BDYUSTAISA-N 0 3 477.649 4.063 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc43)C2)CC1 ZINC000257259311 570126183 /nfs/dbraw/zinc/12/61/83/570126183.db2.gz KXTQOJOPQILUEX-DEOSSOPVSA-N 0 3 457.618 4.207 40 0 JIABHN COc1cc2c(cc1NC(=O)CN1C[C@H](O)[C@]3(CCCN3CCc3ccccc3)C1)oc1ccccc12 ZINC000257285119 570134223 /nfs/dbraw/zinc/13/42/23/570134223.db2.gz PFSVWVDTZFDNLX-JDXGNMNLSA-N 0 3 499.611 4.287 40 0 JIABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCC3(C[C@@H](Oc4ccccc4)CO3)CC2)CC1 ZINC000257293312 570136550 /nfs/dbraw/zinc/13/65/50/570136550.db2.gz QOYSTTLPRXUQIE-XMMPIXPASA-N 0 3 466.597 4.309 40 0 JIABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 ZINC000257299322 570138245 /nfs/dbraw/zinc/13/82/45/570138245.db2.gz RPOCLRAUCJYXBF-UHFFFAOYSA-N 0 3 468.638 4.074 40 0 JIABHN Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCc3ccccn3)CC2)n1 ZINC000257325420 570146076 /nfs/dbraw/zinc/14/60/76/570146076.db2.gz WSWPQFROARQASP-UHFFFAOYSA-N 0 3 459.594 4.015 40 0 JIABHN OCCCN(Cc1ccc(OCCn2cccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331853 570148128 /nfs/dbraw/zinc/14/81/28/570148128.db2.gz XUNXSXSHFSAIIB-RUZDIDTESA-N 0 3 498.627 4.316 40 0 JIABHN Cc1cc(C(F)(F)F)c(CN)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000261526912 570170494 /nfs/dbraw/zinc/17/04/94/570170494.db2.gz PLORMTUJJITCTL-CQSZACIVSA-N 0 3 474.302 4.054 40 0 JIABHN CN(C)CCNc1nc(Nc2cccc(Br)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328958906 570179301 /nfs/dbraw/zinc/17/93/01/570179301.db2.gz AQMUTGYVBNJXLH-UHFFFAOYSA-N 0 3 496.331 4.366 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000328976222 570180214 /nfs/dbraw/zinc/18/02/14/570180214.db2.gz FNMFONCNSVPMEI-UHFFFAOYSA-N 0 3 480.332 4.486 40 0 JIABHN O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004199829 194384232 /nfs/dbraw/zinc/38/42/32/194384232.db2.gz GPLHYXPUZDDDEK-OWCLPIDISA-N 0 3 453.896 4.117 40 0 JIABHN CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000004758311 194395160 /nfs/dbraw/zinc/39/51/60/194395160.db2.gz WEEZXTYSZCCMIM-DJOAIXOZSA-N 0 3 463.574 4.073 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708950 195093799 /nfs/dbraw/zinc/09/37/99/195093799.db2.gz GWDICWMLMPFUDW-NRFANRHFSA-N 0 3 478.593 4.454 40 0 JIABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636843 195191714 /nfs/dbraw/zinc/19/17/14/195191714.db2.gz QCJSNZGQLVIIDL-CLJLJLNGSA-N 0 3 483.568 4.030 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@@H]2C1=O ZINC000009308265 555081994 /nfs/dbraw/zinc/08/19/94/555081994.db2.gz VFKHRZXLQGMXTJ-GVAUOCQISA-N 0 3 471.513 4.095 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000013811193 555627592 /nfs/dbraw/zinc/62/75/92/555627592.db2.gz UFYYXMOISBUMNI-UMFSSWHCSA-N 0 3 488.540 4.326 40 0 JIABHN COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014277189 555785483 /nfs/dbraw/zinc/78/54/83/555785483.db2.gz VEHNFTTXYKXGNL-UHFFFAOYSA-N 0 3 490.629 4.153 40 0 JIABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022109302 555876240 /nfs/dbraw/zinc/87/62/40/555876240.db2.gz LFFAATJVRWKWMY-UHFFFAOYSA-N 0 3 465.982 4.252 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499568 556349224 /nfs/dbraw/zinc/34/92/24/556349224.db2.gz FZLSQNSESXZWHU-DEOSSOPVSA-N 0 3 477.657 4.008 40 0 JIABHN O=C(CC1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019819485 556388119 /nfs/dbraw/zinc/38/81/19/556388119.db2.gz ZBQLZZUMJKVFLJ-HXUWFJFHSA-N 0 3 482.466 4.258 40 0 JIABHN COc1cc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc(OC)c1 ZINC000008635780 569592429 /nfs/dbraw/zinc/59/24/29/569592429.db2.gz AJLHXMZQAHWCRD-LEEZEASISA-N 0 3 491.661 4.269 40 0 biogenic,in-vitro JIABHN COc1ccc(NC(=O)[C@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 ZINC000064198103 569616321 /nfs/dbraw/zinc/61/63/21/569616321.db2.gz CYFYLSKKHIEEQC-HFXUHXBXSA-N 0 3 472.383 4.268 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccco3)[C@@H]2C1=O ZINC000100885104 569774203 /nfs/dbraw/zinc/77/42/03/569774203.db2.gz QAFGMPZFOYDIMG-FHWLQOOXSA-N 0 3 486.933 4.449 40 0 JIABHN O[C@H](CN(Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 ZINC000038211802 569801079 /nfs/dbraw/zinc/80/10/79/569801079.db2.gz STEPXTPIBUXRLE-HLHCDTNTSA-N 0 3 495.566 4.276 40 0 in-vitro JIABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000102724630 569817641 /nfs/dbraw/zinc/81/76/41/569817641.db2.gz ZWXHENJJFBRMMR-RJGXRXQPSA-N 0 3 464.905 4.408 40 0 JIABHN Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O ZINC000222817611 569891842 /nfs/dbraw/zinc/89/18/42/569891842.db2.gz XLSWBGCVKXYBKN-UHFFFAOYSA-N 0 3 494.057 4.306 40 0 JIABHN S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923708 569927473 /nfs/dbraw/zinc/92/74/73/569927473.db2.gz IUZPLVRZCXLCGS-FTJBHMTQSA-N 0 3 482.613 4.281 40 0 JIABHN O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 ZINC000224809818 569958555 /nfs/dbraw/zinc/95/85/55/569958555.db2.gz GOIHKPRMHSMQGG-UHFFFAOYSA-N 0 3 495.620 4.323 40 0 JIABHN CN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224817159 569958974 /nfs/dbraw/zinc/95/89/74/569958974.db2.gz HIBKIJXDALIINH-UHFFFAOYSA-N 0 3 477.630 4.428 40 0 JIABHN CN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000224830605 569959530 /nfs/dbraw/zinc/95/95/30/569959530.db2.gz SUZQQARZVIFXLF-UHFFFAOYSA-N 0 3 483.659 4.489 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000224832999 569959623 /nfs/dbraw/zinc/95/96/23/569959623.db2.gz QANBSRVGJYNTPK-VWLOTQADSA-N 0 3 471.667 4.150 40 0 JIABHN CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Cl)c1 ZINC000224841180 569959835 /nfs/dbraw/zinc/95/98/35/569959835.db2.gz AMUXGAFPCXLNDB-UHFFFAOYSA-N 0 3 478.058 4.189 40 0 JIABHN CCc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224847137 569960217 /nfs/dbraw/zinc/96/02/17/569960217.db2.gz ZAFWBICXSDWJGV-UHFFFAOYSA-N 0 3 471.667 4.098 40 0 JIABHN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000242495701 570053855 /nfs/dbraw/zinc/05/38/55/570053855.db2.gz GMTRVODRYXTSLQ-TXTKFYIRSA-N 0 3 465.015 4.064 40 0 JIABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@H](C)N3CCCC3)CCOCC2)cc1 ZINC000257209778 570110960 /nfs/dbraw/zinc/11/09/60/570110960.db2.gz BRVZYSLJHHTSDO-FQEVSTJZSA-N 0 3 454.586 4.441 40 0 JIABHN Cc1ccc(C2(C(=O)N3CCN(C)C[C@@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 ZINC000257233682 570118170 /nfs/dbraw/zinc/11/81/70/570118170.db2.gz GQFDRQOOUWFFRS-HSZRJFAPSA-N 0 3 457.618 4.224 40 0 JIABHN CN1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257235336 570118762 /nfs/dbraw/zinc/11/87/62/570118762.db2.gz GXJFUZGSBJILBZ-HXUWFJFHSA-N 0 3 452.562 4.015 40 0 JIABHN CN1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235721 570118880 /nfs/dbraw/zinc/11/88/80/570118880.db2.gz GZCGEVZQORFDOS-DEOSSOPVSA-N 0 3 457.618 4.207 40 0 JIABHN Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)nc(N2CCCCC2)n1 ZINC000257236357 570119069 /nfs/dbraw/zinc/11/90/69/570119069.db2.gz HBUCTUFCKGBYPQ-LGUFPPMKSA-N 0 3 473.665 4.474 40 0 JIABHN CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN(C)C2CCCC2)CC[C@@H]1Oc1ccccc1 ZINC000257249593 570123006 /nfs/dbraw/zinc/12/30/06/570123006.db2.gz JIZWOQKBKAZFDY-IGKIAQTJSA-N 0 3 477.649 4.206 40 0 JIABHN COCCOc1cc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257258692 570125817 /nfs/dbraw/zinc/12/58/17/570125817.db2.gz KVCMOMFJBNLXQW-QHCPKHFHSA-N 0 3 492.616 4.074 40 0 JIABHN Cc1c(C(=O)N2[C@@H]3CCC[C@@H]4N(C)[C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)sc2[nH]cnc(=O)c12 ZINC000257265445 570128105 /nfs/dbraw/zinc/12/81/05/570128105.db2.gz LYRMCZPPAWLLFA-ZNPSAWFYSA-N 0 3 462.619 4.404 40 0 JIABHN Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268455 570129084 /nfs/dbraw/zinc/12/90/84/570129084.db2.gz MLSRXYFRBIASBQ-QHCPKHFHSA-N 0 3 453.590 4.035 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@H+](Cc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257274096 570130867 /nfs/dbraw/zinc/13/08/67/570130867.db2.gz NJNSNEKNFONTGN-DWVBLMAMSA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](Cc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257274096 570130868 /nfs/dbraw/zinc/13/08/68/570130868.db2.gz NJNSNEKNFONTGN-DWVBLMAMSA-N 0 3 494.632 4.465 40 0 JIABHN COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4cccc(Oc5ncccn5)c4)C[C@@H]32)cc1 ZINC000257317655 570143798 /nfs/dbraw/zinc/14/37/98/570143798.db2.gz VKQFSQZBTCAXJQ-TWJOJJKGSA-N 0 3 458.562 4.114 40 0 JIABHN CN(C)CCNc1nc(Nc2c(F)cc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329045000 570182935 /nfs/dbraw/zinc/18/29/35/570182935.db2.gz SZXLGYLSVVMJPA-UHFFFAOYSA-N 0 3 471.405 4.020 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000012709806 195094375 /nfs/dbraw/zinc/09/43/75/195094375.db2.gz PGFIGEWBZZGQDU-HXUWFJFHSA-N 0 3 494.592 4.072 40 0 JIABHN O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(Cc4ccccc4)CC2)cc1)OCO3 ZINC000057712634 195358063 /nfs/dbraw/zinc/35/80/63/195358063.db2.gz QPNYQFSVFHSDSP-UHFFFAOYSA-N 0 3 468.557 4.191 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499569 521372392 /nfs/dbraw/zinc/37/23/92/521372392.db2.gz FZLSQNSESXZWHU-XMMPIXPASA-N 0 3 477.657 4.008 40 0 JIABHN COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(OC)cc2)cc1 ZINC000000925408 553861220 /nfs/dbraw/zinc/86/12/20/553861220.db2.gz WDKCHVYRWPMYEZ-UHFFFAOYSA-N 0 3 453.612 4.475 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 ZINC000013511799 555483521 /nfs/dbraw/zinc/48/35/21/555483521.db2.gz SEVBLPAIGPJGCI-JOCHJYFZSA-N 0 3 476.577 4.126 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000013787524 555619808 /nfs/dbraw/zinc/61/98/08/555619808.db2.gz MUUZFFUDOQWBMA-FIXSFTCYSA-N 0 3 494.931 4.417 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCCc1ccccc1 ZINC000022107725 555874394 /nfs/dbraw/zinc/87/43/94/555874394.db2.gz OZOCUEYMIUMQBP-UHFFFAOYSA-N 0 3 461.591 4.174 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499532 556348968 /nfs/dbraw/zinc/34/89/68/556348968.db2.gz DSFOVBLNWUIYJZ-RUZDIDTESA-N 0 3 491.684 4.316 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000101099233 569782559 /nfs/dbraw/zinc/78/25/59/569782559.db2.gz AUPQKCUGFNPISI-VJBWXMMDSA-N 0 3 464.905 4.414 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 ZINC000101186510 569786425 /nfs/dbraw/zinc/78/64/25/569786425.db2.gz JUHQTEMNFGERIA-GVAUOCQISA-N 0 3 455.514 4.259 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000102761532 569822162 /nfs/dbraw/zinc/82/21/62/569822162.db2.gz ANRGEERIOCQUEH-AOHZBQACSA-N 0 3 494.931 4.417 40 0 JIABHN CCOC[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240486 569883121 /nfs/dbraw/zinc/88/31/21/569883121.db2.gz IFXFCJYVWYTJQT-CEXWTWQISA-N 0 3 458.805 4.024 40 0 JIABHN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 ZINC000224808237 569958491 /nfs/dbraw/zinc/95/84/91/569958491.db2.gz GZWYRBMPHPDLCQ-UHFFFAOYSA-N 0 3 477.630 4.184 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000224842437 569959942 /nfs/dbraw/zinc/95/99/42/569959942.db2.gz BGXLHGQEWDCLTQ-UHFFFAOYSA-N 0 3 469.651 4.167 40 0 JIABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224843323 569959975 /nfs/dbraw/zinc/95/99/75/569959975.db2.gz TWPOPXSQXUHRLU-GOSISDBHSA-N 0 3 497.583 4.162 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225208092 569982566 /nfs/dbraw/zinc/98/25/66/569982566.db2.gz AXQAFIDDGQYMCG-LOSJGSFVSA-N 0 3 484.585 4.029 40 0 JIABHN O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225524051 570002398 /nfs/dbraw/zinc/00/23/98/570002398.db2.gz FDTFSFVMXKUKMD-RPBOFIJWSA-N 0 3 468.586 4.269 40 0 JIABHN Cn1c(=O)c2c(-c3ccc(CCc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1C3O ZINC000408987705 570092930 /nfs/dbraw/zinc/09/29/30/570092930.db2.gz QWUQUKBLWFPEDA-HHHXNRCGSA-N 0 3 475.548 4.147 40 0 JIABHN CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1CN1CCCCC1)CC2 ZINC000257327557 570146820 /nfs/dbraw/zinc/14/68/20/570146820.db2.gz XBUWTOYFNBWXEU-VWLOTQADSA-N 0 3 459.634 4.368 40 0 JIABHN CCN([C@H]1CCOC2(CCN(Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O ZINC000257341017 570150632 /nfs/dbraw/zinc/15/06/32/570150632.db2.gz ZIMBDTQTBWXTII-NRFANRHFSA-N 0 3 460.615 4.288 40 0 JIABHN O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000260822889 570159256 /nfs/dbraw/zinc/15/92/56/570159256.db2.gz BTIPBAICGAPUFA-RPLLCQBOSA-N 0 3 469.585 4.009 40 0 JIABHN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccncc1 ZINC000409235188 570179433 /nfs/dbraw/zinc/17/94/33/570179433.db2.gz YVUGZKGLZAZYEH-RGVLZGJSSA-N 0 3 450.495 4.303 40 0 JIABHN CSc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)c1 ZINC000328963050 570179570 /nfs/dbraw/zinc/17/95/70/570179570.db2.gz BMCHXUKQHDFWQK-UHFFFAOYSA-N 0 3 463.529 4.325 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl ZINC000001336024 194095113 /nfs/dbraw/zinc/09/51/13/194095113.db2.gz RJXCGFZTNOZDIW-IBGZPJMESA-N 0 3 496.995 4.471 40 0 JIABHN CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004758313 194395050 /nfs/dbraw/zinc/39/50/50/194395050.db2.gz WEEZXTYSZCCMIM-RKJAVHAZSA-N 0 3 463.574 4.073 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC ZINC000012635521 195067065 /nfs/dbraw/zinc/06/70/65/195067065.db2.gz GEQKMYHGSIUMMO-NRFANRHFSA-N 0 3 492.645 4.306 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012707828 195093467 /nfs/dbraw/zinc/09/34/67/195093467.db2.gz PVGOXGQFCHEBGJ-NRFANRHFSA-N 0 3 464.566 4.064 40 0 JIABHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc(Br)cc1 ZINC000020634758 195191409 /nfs/dbraw/zinc/19/14/09/195191409.db2.gz UTARXOVCVVXLFB-GOSISDBHSA-N 0 3 457.324 4.278 40 0 JIABHN Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)N[C@H](C(=O)NCc2ccccn2)C3)no1 ZINC000049171923 524923372 /nfs/dbraw/zinc/92/33/72/524923372.db2.gz JURZJRWLXHCINQ-ZEQRLZLVSA-N 0 3 457.578 4.299 40 0 biogenic,in-vitro JIABHN COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000020241978 555737937 /nfs/dbraw/zinc/73/79/37/555737937.db2.gz AXSDCTCJYKQETP-UHFFFAOYSA-N 0 3 457.574 4.264 40 0 JIABHN COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1 ZINC000022107844 555874620 /nfs/dbraw/zinc/87/46/20/555874620.db2.gz QVWGYXQTKMATRG-UHFFFAOYSA-N 0 3 465.554 4.271 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929395 555981702 /nfs/dbraw/zinc/98/17/02/555981702.db2.gz VLTCVGABAUANGJ-DEOSSOPVSA-N 0 3 452.553 4.039 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000018057118 556281209 /nfs/dbraw/zinc/28/12/09/556281209.db2.gz DAYQNLSVLIETRN-DPLHUUCSSA-N 0 3 494.931 4.417 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499546 556348959 /nfs/dbraw/zinc/34/89/59/556348959.db2.gz MMHVHGBOIJZLLZ-RUZDIDTESA-N 0 3 491.684 4.316 40 0 JIABHN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)cc1Br ZINC000032125091 556428655 /nfs/dbraw/zinc/42/86/55/556428655.db2.gz DWBAAOAIBBVIEF-UHFFFAOYSA-N 0 3 491.455 4.117 40 0 JIABHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c3cc(Cl)cc2C)c1 ZINC000064137019 569616355 /nfs/dbraw/zinc/61/63/55/569616355.db2.gz FBHMUIYEZZZGEI-IRYIGKPUSA-N 0 3 471.985 4.476 40 0 JIABHN O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@]3(CCCNC3)C2=O)cc1 ZINC000095101117 569721756 /nfs/dbraw/zinc/72/17/56/569721756.db2.gz MENPCZMQAJGBCI-AREMUKBSSA-N 0 3 460.509 4.111 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000100556219 569764460 /nfs/dbraw/zinc/76/44/60/569764460.db2.gz MKVKUCLVLAUIQG-BDTNDASRSA-N 0 3 480.879 4.317 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3ON2c2ccccc2)ccc1O ZINC000100577941 569765184 /nfs/dbraw/zinc/76/51/84/569765184.db2.gz CKZAHMJDNFJSRR-FSSWDIPSSA-N 0 3 484.430 4.471 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000101203664 569787012 /nfs/dbraw/zinc/78/70/12/569787012.db2.gz ANRGEERIOCQUEH-GPXNEJASSA-N 0 3 494.931 4.417 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101238680 569787730 /nfs/dbraw/zinc/78/77/30/569787730.db2.gz IDSGBPNADCNRLW-HFMPRLQTSA-N 0 3 494.931 4.417 40 0 JIABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279061 569905990 /nfs/dbraw/zinc/90/59/90/569905990.db2.gz BDFHWGPPSMSYNT-RTWAWAEBSA-N 0 3 470.440 4.169 40 0 JIABHN CCOC(=O)c1cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1Cl ZINC000225773378 570020896 /nfs/dbraw/zinc/02/08/96/570020896.db2.gz LKBGSWMBOHZXPY-UHFFFAOYSA-N 0 3 462.015 4.476 40 0 JIABHN CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)[C@@H](N)Cc4ccc(O)cc4)C[C@@H]3C[C@H]21 ZINC000257212788 570111894 /nfs/dbraw/zinc/11/18/94/570111894.db2.gz CEYLDXHIPFJKSK-SXMYYFSHSA-N 0 3 470.997 4.081 40 0 JIABHN CCc1nccn1CCCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 ZINC000257215006 570112566 /nfs/dbraw/zinc/11/25/66/570112566.db2.gz COGYVJHIPLUJNL-UHFFFAOYSA-N 0 3 467.585 4.460 40 0 JIABHN CCN1CCC[C@@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 ZINC000257265028 570127937 /nfs/dbraw/zinc/12/79/37/570127937.db2.gz LWZDBUVFMQXUJP-HSZRJFAPSA-N 0 3 454.586 4.441 40 0 JIABHN Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 ZINC000257298445 570137882 /nfs/dbraw/zinc/13/78/82/570137882.db2.gz RLQJJKQKDATDNZ-DEOSSOPVSA-N 0 3 463.622 4.142 40 0 JIABHN Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2ccc3ncccc3c2)C1 ZINC000257307897 570140667 /nfs/dbraw/zinc/14/06/67/570140667.db2.gz TUOPUJFPFKTBHD-HSZRJFAPSA-N 0 3 453.590 4.035 40 0 JIABHN CC(=O)N1CCN([C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCc3ccccc3)CC[C@@H]2O)CC1 ZINC000257322111 570145031 /nfs/dbraw/zinc/14/50/31/570145031.db2.gz WEQOBCGQJYLWQF-NSOVKSMOSA-N 0 3 493.692 4.053 40 0 JIABHN Cc1cc(C(=O)N2CCC(Cc3cccc4cccnc43)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257333251 570148551 /nfs/dbraw/zinc/14/85/51/570148551.db2.gz YAVLGXSADUTYKA-UHFFFAOYSA-N 0 3 457.622 4.411 40 0 JIABHN CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)C[C@H]1NC(=O)OC(C)(C)C ZINC000257341116 570150638 /nfs/dbraw/zinc/15/06/38/570150638.db2.gz ZIWPRDOHCVPYJT-LGKPFJOYSA-N 0 3 461.002 4.288 40 0 JIABHN CCN([C@@H]1CCOC2(CCN(Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O ZINC000257341018 570150658 /nfs/dbraw/zinc/15/06/58/570150658.db2.gz ZIMBDTQTBWXTII-OAQYLSRUSA-N 0 3 460.615 4.288 40 0 JIABHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329015473 570181825 /nfs/dbraw/zinc/18/18/25/570181825.db2.gz NBMHEORDYPGNJB-UHFFFAOYSA-N 0 3 469.870 4.396 40 0 JIABHN O=C(Nc1ccccc1Cl)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000012711112 195095241 /nfs/dbraw/zinc/09/52/41/195095241.db2.gz FRKHNIYMRHXFEJ-UHFFFAOYSA-N 0 3 468.941 4.040 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3)cc2c1 ZINC000000928145 553865524 /nfs/dbraw/zinc/86/55/24/553865524.db2.gz BYOXCVZUEDRPGP-UHFFFAOYSA-N 0 3 450.608 4.222 40 0 JIABHN Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014277180 555785449 /nfs/dbraw/zinc/78/54/49/555785449.db2.gz LYXDYYUNOVSCTD-UHFFFAOYSA-N 0 3 474.630 4.209 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000011851545 555835163 /nfs/dbraw/zinc/83/51/63/555835163.db2.gz BWFLKAYZLZOWIC-SGNDLWITSA-N 0 3 474.488 4.362 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)nc1 ZINC000022108076 555875063 /nfs/dbraw/zinc/87/50/63/555875063.db2.gz UBVYQJYIWIKJDH-UHFFFAOYSA-N 0 3 482.997 4.180 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000011996568 555878521 /nfs/dbraw/zinc/87/85/21/555878521.db2.gz MKVKUCLVLAUIQG-FKBYEOEOSA-N 0 3 480.879 4.317 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499545 556348857 /nfs/dbraw/zinc/34/88/57/556348857.db2.gz MMHVHGBOIJZLLZ-VWLOTQADSA-N 0 3 491.684 4.316 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499540 556349055 /nfs/dbraw/zinc/34/90/55/556349055.db2.gz HOSUVFGTXUUVGW-RUZDIDTESA-N 0 3 491.684 4.316 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C2=O)cc1 ZINC000096178814 569737039 /nfs/dbraw/zinc/73/70/39/569737039.db2.gz HNJRRLPWIAKGJM-ACRUOGEOSA-N 0 3 466.877 4.161 40 0 JIABHN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCCN1[C@]21c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000100202100 569755218 /nfs/dbraw/zinc/75/52/18/569755218.db2.gz XBBKJXQYCRFCCP-CPBHOCDRSA-N 0 3 495.554 4.242 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000100799362 569770434 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/nfs/dbraw/zinc/78/74/38/569787438.db2.gz BCRALWJTFKMIOT-VJBWXMMDSA-N 0 3 461.905 4.350 40 0 JIABHN COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101236481 569787798 /nfs/dbraw/zinc/78/77/98/569787798.db2.gz CKVGSLAKNHETNL-HJOGWXRNSA-N 0 3 494.931 4.417 40 0 JIABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101248361 569788076 /nfs/dbraw/zinc/78/80/76/569788076.db2.gz SNVNZNRCDXENJU-SGNDLWITSA-N 0 3 494.931 4.417 40 0 JIABHN O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000038831746 569808640 /nfs/dbraw/zinc/80/86/40/569808640.db2.gz XGBLGIUZJHEFFW-UHFFFAOYSA-N 0 3 455.602 4.007 40 0 JIABHN C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216494940 569879136 /nfs/dbraw/zinc/87/91/36/569879136.db2.gz PZWWTURMQIKWQW-QZTJIDSGSA-N 0 3 464.031 4.239 40 0 JIABHN CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000223963874 569928627 /nfs/dbraw/zinc/92/86/27/569928627.db2.gz YYFDTQZIAJNHIZ-ZEQRLZLVSA-N 0 3 454.559 4.403 40 0 JIABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c(OC)c1 ZINC000224798250 569958077 /nfs/dbraw/zinc/95/80/77/569958077.db2.gz CLNVLGAQBUFJKG-DNQXCXABSA-N 0 3 457.559 4.462 40 0 JIABHN C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O ZINC000224844305 569960078 /nfs/dbraw/zinc/96/00/78/569960078.db2.gz XBLRAJQURFQECC-QGZVFWFLSA-N 0 3 498.476 4.450 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225208015 569982532 /nfs/dbraw/zinc/98/25/32/569982532.db2.gz AXQAFIDDGQYMCG-DQEYMECFSA-N 0 3 484.585 4.029 40 0 JIABHN O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1F ZINC000225607402 570009006 /nfs/dbraw/zinc/00/90/06/570009006.db2.gz JSJDFJAIWOBADT-RPBOFIJWSA-N 0 3 486.576 4.408 40 0 JIABHN COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 ZINC000225661693 570013226 /nfs/dbraw/zinc/01/32/26/570013226.db2.gz 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CC(=O)Nc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)c2ccccc2)c1 ZINC000257272971 570130639 /nfs/dbraw/zinc/13/06/39/570130639.db2.gz NERQCEPUFDHDPE-RPLLCQBOSA-N 0 3 484.600 4.294 40 0 JIABHN CN(C)CC1(c2cccc(Nc3ccc(F)cn3)n2)CCN(CC(=O)Nc2ccccc2F)CC1 ZINC000257303001 570139390 /nfs/dbraw/zinc/13/93/90/570139390.db2.gz SFJNHIDNGOYMOP-UHFFFAOYSA-N 0 3 480.563 4.032 40 0 JIABHN CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN(C)C2CCCC2)CC[C@@H]1Oc1ccc(F)cc1 ZINC000257315868 570143191 /nfs/dbraw/zinc/14/31/91/570143191.db2.gz VDBDQIKRDLHILT-HOFKKMOUSA-N 0 3 495.639 4.345 40 0 JIABHN CC(=O)N[C@]12CN(C(=O)c3ccccc3Nc3ccccc3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257320193 570144519 /nfs/dbraw/zinc/14/45/19/570144519.db2.gz VVRNEJIHEYXALQ-ONDZYYNLSA-N 0 3 468.601 4.454 40 0 JIABHN CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C1 ZINC000257327841 570146968 /nfs/dbraw/zinc/14/69/68/570146968.db2.gz XCZKLSILIIWZHJ-DNQXCXABSA-N 0 3 453.558 4.332 40 0 JIABHN COc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000001328051 194088204 /nfs/dbraw/zinc/08/82/04/194088204.db2.gz YQZJAAMEMNOIMU-NDEPHWFRSA-N 0 3 497.647 4.318 40 0 JIABHN CC(C)(C)c1ccc(S(=O)(=O)C2C(=O)N[C@@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 ZINC000009407642 194749070 /nfs/dbraw/zinc/74/90/70/194749070.db2.gz ZUUBNLHRPQOOTA-ZWCUEREDSA-N 0 3 478.408 4.301 40 0 JIABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020674770 195199456 /nfs/dbraw/zinc/19/94/56/195199456.db2.gz IRJWTERUMDEEJO-LOSJGSFVSA-N 0 3 469.541 4.243 40 0 JIABHN COc1ccc(CCn2c(=O)c3ccccc3nc2SCCN2CCCCC2)cc1OC ZINC000000905634 553838082 /nfs/dbraw/zinc/83/80/82/553838082.db2.gz KMACGUUTIFYAQO-UHFFFAOYSA-N 0 3 453.608 4.234 40 0 JIABHN COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)c1 ZINC000008741661 554644365 /nfs/dbraw/zinc/64/43/65/554644365.db2.gz SAUBBCXGPBQBGT-SMIHKQSGSA-N 0 3 494.931 4.417 40 0 JIABHN CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(F)c(F)c2)cc1 ZINC000009344861 555110409 /nfs/dbraw/zinc/11/04/09/555110409.db2.gz MEOVXIPFMQXRAW-ZRBLBEILSA-N 0 3 450.441 4.415 40 0 JIABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)cc1 ZINC000009344861 555110412 /nfs/dbraw/zinc/11/04/12/555110412.db2.gz MEOVXIPFMQXRAW-ZRBLBEILSA-N 0 3 450.441 4.415 40 0 JIABHN O=C(NCCC[NH+]1CCCCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020105240 555638366 /nfs/dbraw/zinc/63/83/66/555638366.db2.gz KIOVITFSFWJNAK-UHFFFAOYSA-N 0 3 450.004 4.137 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929399 555981696 /nfs/dbraw/zinc/98/16/96/555981696.db2.gz VLTCVGABAUANGJ-XMMPIXPASA-N 0 3 452.553 4.039 40 0 JIABHN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000017920856 556271837 /nfs/dbraw/zinc/27/18/37/556271837.db2.gz JBORHJLCHNCQBK-VABKMULXSA-N 0 3 464.905 4.495 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000017948591 556272174 /nfs/dbraw/zinc/27/21/74/556272174.db2.gz ZJEGTPIKQQCQIL-HJOGWXRNSA-N 0 3 456.498 4.223 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(OC)c3OC)[C@H]2C1=O ZINC000034798918 569661078 /nfs/dbraw/zinc/66/10/78/569661078.db2.gz VANPQKMLYDGWDM-OYRHQHFDSA-N 0 3 474.513 4.154 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)cc1 ZINC000096178815 569737074 /nfs/dbraw/zinc/73/70/74/569737074.db2.gz HNJRRLPWIAKGJM-NJYVYQBISA-N 0 3 466.877 4.161 40 0 JIABHN COc1cccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)c1 ZINC000100626321 569765800 /nfs/dbraw/zinc/76/58/00/569765800.db2.gz SAUBBCXGPBQBGT-HJOGWXRNSA-N 0 3 494.931 4.417 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000100766252 569769349 /nfs/dbraw/zinc/76/93/49/569769349.db2.gz JUJAPQYUNVFBIH-ACRUOGEOSA-N 0 3 462.527 4.203 40 0 JIABHN COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000036499330 569776371 /nfs/dbraw/zinc/77/63/71/569776371.db2.gz DFILFLBFZIMCIO-PLNZQYKOSA-N 0 3 457.611 4.202 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101024075 569779777 /nfs/dbraw/zinc/77/97/77/569779777.db2.gz TVAZPMIFQMFVAP-FSSWDIPSSA-N 0 3 450.878 4.105 40 0 JIABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I ZINC000101026601 569780038 /nfs/dbraw/zinc/78/00/38/569780038.db2.gz GZHXOGAEXSANMA-NJYVYQBISA-N 0 3 496.304 4.342 40 0 JIABHN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218668936 569883518 /nfs/dbraw/zinc/88/35/18/569883518.db2.gz GMTRVODRYXTSLQ-QTEQDKRBSA-N 0 3 465.015 4.064 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664478 569883538 /nfs/dbraw/zinc/88/35/38/569883538.db2.gz HIAINZJTIBWGDO-BBTUJRGHSA-N 0 3 471.406 4.155 40 0 JIABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c(OC)c1 ZINC000224798212 569958051 /nfs/dbraw/zinc/95/80/51/569958051.db2.gz CLNVLGAQBUFJKG-BJKOFHAPSA-N 0 3 457.559 4.462 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O ZINC000224845821 569960110 /nfs/dbraw/zinc/96/01/10/569960110.db2.gz PQUOHQLBYJUJSO-XMMPIXPASA-N 0 3 492.085 4.495 40 0 JIABHN CCN(c1ccc(C(=O)NCCN2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000408701113 570021688 /nfs/dbraw/zinc/02/16/88/570021688.db2.gz RRTUXLBGUQBBRR-UHFFFAOYSA-N 0 3 475.680 4.230 40 0 JIABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccc(Cl)cc1 ZINC000225788238 570021742 /nfs/dbraw/zinc/02/17/42/570021742.db2.gz KIJNEGZSGPSSPZ-UHFFFAOYSA-N 0 3 494.082 4.309 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242547842 570053864 /nfs/dbraw/zinc/05/38/64/570053864.db2.gz KVMGRNUONWAVAG-WAOWUJCRSA-N 0 3 471.406 4.155 40 0 JIABHN CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257208982 570110738 /nfs/dbraw/zinc/11/07/38/570110738.db2.gz BOJTWJFKSLJONX-LUKWVAJMSA-N 0 3 478.992 4.428 40 0 JIABHN Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C)C[C@H](Cc4ccc5ncccc5c4)C3)c2)n1 ZINC000257218689 570113813 /nfs/dbraw/zinc/11/38/13/570113813.db2.gz DECYDKBYERJKSO-QHCPKHFHSA-N 0 3 453.590 4.284 40 0 JIABHN C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257232041 570117683 /nfs/dbraw/zinc/11/76/83/570117683.db2.gz GJEUZMXLKLNQLQ-AZIXZEHSSA-N 0 3 475.633 4.046 40 0 JIABHN CN1C(=O)CCCC[C@]12CN(C(=O)c1ccccc1CN1CCCC1)C[C@H]2c1ccc(F)cc1 ZINC000257256774 570125198 /nfs/dbraw/zinc/12/51/98/570125198.db2.gz KMVRKVOMJUBOEH-LBNVMWSVSA-N 0 3 463.597 4.432 40 0 JIABHN CCOc1ccc(CN2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C ZINC000257256830 570125213 /nfs/dbraw/zinc/12/52/13/570125213.db2.gz KNBDXBCCEWTQEH-QHCPKHFHSA-N 0 3 474.653 4.445 40 0 JIABHN CCn1cc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@@H]4Cc3ccccc3)on2)cn1 ZINC000257295217 570137026 /nfs/dbraw/zinc/13/70/26/570137026.db2.gz QXLZSIBFNSFYGM-CTYGKYNXSA-N 0 3 459.594 4.257 40 0 JIABHN CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 ZINC000257310115 570141446 /nfs/dbraw/zinc/14/14/46/570141446.db2.gz UDTHJZRIOKHAGB-LJQANCHMSA-N 0 3 466.973 4.015 40 0 JIABHN O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004019530 194370582 /nfs/dbraw/zinc/37/05/82/194370582.db2.gz YSDCQNVXTAGNPT-OAGGEKHMSA-N 0 3 498.347 4.226 40 0 JIABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000021005872 195266217 /nfs/dbraw/zinc/26/62/17/195266217.db2.gz AOCJXWLSVZKYCU-HSZRJFAPSA-N 0 3 493.523 4.406 40 0 JIABHN COc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccccc2CN(C)C)c1=O ZINC000004237228 524613426 /nfs/dbraw/zinc/61/34/26/524613426.db2.gz SZQRWAXRCSNXNH-PZJWPPBQSA-N 0 3 472.589 4.237 40 0 biogenic,in-vitro JIABHN CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCCN1CCCC1 ZINC000005415389 554490627 /nfs/dbraw/zinc/49/06/27/554490627.db2.gz PFTBBPAOXHXKMZ-ROUUACIJSA-N 0 3 454.537 4.188 40 0 biogenic,in-vitro JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 ZINC000008741564 554643979 /nfs/dbraw/zinc/64/39/79/554643979.db2.gz RTCSXXQUPAKSCE-VXNXHJTFSA-N 0 3 456.498 4.223 40 0 JIABHN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000009062843 554880446 /nfs/dbraw/zinc/88/04/46/554880446.db2.gz TWMBNRPNJHGVGS-UHFFFAOYSA-N 0 3 455.624 4.102 40 0 JIABHN Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCN(C)C)cc1 ZINC000010111589 555622886 /nfs/dbraw/zinc/62/28/86/555622886.db2.gz UFBKYCJDXUPHFC-UHFFFAOYSA-N 0 3 486.037 4.335 40 0 JIABHN Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079812 555628807 /nfs/dbraw/zinc/62/88/07/555628807.db2.gz JMNAOXJDGWIGKQ-AREMUKBSSA-N 0 3 489.668 4.286 40 0 JIABHN Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C ZINC000020079815 555628812 /nfs/dbraw/zinc/62/88/12/555628812.db2.gz JMNAOXJDGWIGKQ-SANMLTNESA-N 0 3 489.668 4.286 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000022108031 555875059 /nfs/dbraw/zinc/87/50/59/555875059.db2.gz KMKWIPYUJZXTFT-UHFFFAOYSA-N 0 3 461.591 4.440 40 0 JIABHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022942524 555993176 /nfs/dbraw/zinc/99/31/76/555993176.db2.gz BSYRJDDJGLPKTE-UHFFFAOYSA-N 0 3 469.807 4.112 40 0 JIABHN COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1OC ZINC000018088290 556285848 /nfs/dbraw/zinc/28/58/48/556285848.db2.gz SNVNZNRCDXENJU-HJOGWXRNSA-N 0 3 494.931 4.417 40 0 JIABHN Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019221967 556335538 /nfs/dbraw/zinc/33/55/38/556335538.db2.gz FHLQSXFNPZDUBI-SANMLTNESA-N 0 3 489.668 4.368 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499612 556349270 /nfs/dbraw/zinc/34/92/70/556349270.db2.gz YILSZGMDDUOHDU-XMMPIXPASA-N 0 3 477.657 4.008 40 0 JIABHN O=C(c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1)N1CCN(c2ccncc2)CC1 ZINC000096146559 569736504 /nfs/dbraw/zinc/73/65/04/569736504.db2.gz NVHRSJQQHPDAEE-UHFFFAOYSA-N 0 3 477.572 4.143 40 0 JIABHN COc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc(O)cc3)[C@@H]2C1=O ZINC000100244521 569756204 /nfs/dbraw/zinc/75/62/04/569756204.db2.gz DJCFEGKCLWXEAB-BDTNDASRSA-N 0 3 450.878 4.105 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(OC)c3OC)[C@@H]2C1=O ZINC000101025744 569780035 /nfs/dbraw/zinc/78/00/35/569780035.db2.gz VANPQKMLYDGWDM-ARNLJNQMSA-N 0 3 474.513 4.154 40 0 JIABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@H]3C2=O)cc1 ZINC000101240473 569787962 /nfs/dbraw/zinc/78/79/62/569787962.db2.gz MEOVXIPFMQXRAW-ZLNRFVROSA-N 0 3 450.441 4.415 40 0 JIABHN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039750774 569811390 /nfs/dbraw/zinc/81/13/90/569811390.db2.gz JWYYYVQUGVEHFQ-UHFFFAOYSA-N 0 3 473.614 4.241 40 0 JIABHN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1 ZINC000039772523 569811943 /nfs/dbraw/zinc/81/19/43/569811943.db2.gz VLWQQUUIGZVQHZ-UHFFFAOYSA-N 0 3 497.592 4.486 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102730640 569818062 /nfs/dbraw/zinc/81/80/62/569818062.db2.gz JMFMTIDPAFEIIF-FDFHNCONSA-N 0 3 495.329 4.214 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102761115 569822093 /nfs/dbraw/zinc/82/20/93/569822093.db2.gz DKVYRRTUBAJEII-BHIFYINESA-N 0 3 450.878 4.105 40 0 JIABHN Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224847267 569960264 /nfs/dbraw/zinc/96/02/64/569960264.db2.gz CARKYVZCNAQKPM-UHFFFAOYSA-N 0 3 492.085 4.497 40 0 JIABHN O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225524076 570002358 /nfs/dbraw/zinc/00/23/58/570002358.db2.gz FDTFSFVMXKUKMD-LOSJGSFVSA-N 0 3 468.586 4.269 40 0 JIABHN O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901614 570026612 /nfs/dbraw/zinc/02/66/12/570026612.db2.gz WHTYJKWNJJTIGF-NAKRPHOHSA-N 0 3 483.612 4.052 40 0 JIABHN CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257223742 570115138 /nfs/dbraw/zinc/11/51/38/570115138.db2.gz DYQNELIFSZHIBZ-CUBQBAPOSA-N 0 3 473.617 4.316 40 0 JIABHN CCN1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 ZINC000257265029 570127963 /nfs/dbraw/zinc/12/79/63/570127963.db2.gz LWZDBUVFMQXUJP-QHCPKHFHSA-N 0 3 454.586 4.441 40 0 JIABHN Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@@H](Cc3cccc4cccnc43)C2)c1 ZINC000257268454 570129068 /nfs/dbraw/zinc/12/90/68/570129068.db2.gz MLSRXYFRBIASBQ-HSZRJFAPSA-N 0 3 453.590 4.035 40 0 JIABHN C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCCN4CCCCC4)cc3)[C@H]1CCCC(=O)N2 ZINC000257281559 570133085 /nfs/dbraw/zinc/13/30/85/570133085.db2.gz OPULNEKOFRLNSW-DILYWTOHSA-N 0 3 489.660 4.436 40 0 JIABHN Cc1nc2ccc(NC(=O)CN3CC[C@@H]4[C@@H]3CCCCC(=O)N4Cc3cccc(C)c3)cc2[nH]1 ZINC000257313463 570142599 /nfs/dbraw/zinc/14/25/99/570142599.db2.gz USPAEKQTYWBPBV-LOSJGSFVSA-N 0 3 459.594 4.164 40 0 JIABHN CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)C2CCN(CCc3ccccn3)CC2)n1 ZINC000257317944 570143978 /nfs/dbraw/zinc/14/39/78/570143978.db2.gz VLVFCURNIOWRTL-RUZDIDTESA-N 0 3 472.637 4.404 40 0 JIABHN O=C(CCC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCCCC1)Nc1nccs1 ZINC000257333947 570148752 /nfs/dbraw/zinc/14/87/52/570148752.db2.gz YDUKRKPQJSINOO-FCHUYYIVSA-N 0 3 454.640 4.449 40 0 JIABHN O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000260833411 570159640 /nfs/dbraw/zinc/15/96/40/570159640.db2.gz WHTYJKWNJJTIGF-LBNVMWSVSA-N 0 3 483.612 4.052 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)n1 ZINC000329043606 570182909 /nfs/dbraw/zinc/18/29/09/570182909.db2.gz SSJJBWGRJYHNPB-UHFFFAOYSA-N 0 3 480.332 4.486 40 0 JIABHN CC(C)CN1CN(c2ccccc2)C2(CCN(C[C@@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O ZINC000003593397 194340153 /nfs/dbraw/zinc/34/01/53/194340153.db2.gz PWWHDTGZOLYQTO-NDEPHWFRSA-N 0 3 495.639 4.253 40 0 JIABHN COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cccnc2)cc1 ZINC000004217098 194385020 /nfs/dbraw/zinc/38/50/20/194385020.db2.gz DSYNMAGEJOOLTQ-RPWUZVMVSA-N 0 3 477.586 4.057 40 0 in-man JIABHN Cc1cccc(C)c1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000008431543 194444962 /nfs/dbraw/zinc/44/49/62/194444962.db2.gz UYKSSYHDCAPTGG-QHCPKHFHSA-N 0 3 472.585 4.205 40 0 JIABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000057773512 195359843 /nfs/dbraw/zinc/35/98/43/195359843.db2.gz VGIJWLHFZNLOAY-BJKOFHAPSA-N 0 3 469.589 4.494 40 0 JIABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000057773512 195359846 /nfs/dbraw/zinc/35/98/46/195359846.db2.gz VGIJWLHFZNLOAY-BJKOFHAPSA-N 0 3 469.589 4.494 40 0 JIABHN CC(C)C[C@@H]1N[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)Cc2c[nH]c3cccc1c23 ZINC000049171450 519280983 /nfs/dbraw/zinc/28/09/83/519280983.db2.gz BOQRKNNDUGXTDT-DQEYMECFSA-N 0 3 458.606 4.190 40 0 biogenic,in-vitro JIABHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccncc2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171648 519281157 /nfs/dbraw/zinc/28/11/57/519281157.db2.gz BDSZJUVSYSYHGL-DQEYMECFSA-N 0 3 453.590 4.398 40 0 biogenic,in-vitro JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000928149 553865512 /nfs/dbraw/zinc/86/55/12/553865512.db2.gz WKWQZEHYTFCGND-UHFFFAOYSA-N 0 3 480.634 4.230 40 0 JIABHN COC(=O)[C@H](NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084776 554486627 /nfs/dbraw/zinc/48/66/27/554486627.db2.gz HYLBJCWJBAFCRX-JWQCQUIFSA-N 0 3 476.642 4.353 40 0 JIABHN COc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc(O)cc3)[C@H]2C1=O ZINC000006148302 554511405 /nfs/dbraw/zinc/51/14/05/554511405.db2.gz DJCFEGKCLWXEAB-VSKRKVRLSA-N 0 3 450.878 4.105 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000013811494 555628140 /nfs/dbraw/zinc/62/81/40/555628140.db2.gz FKTACQKFCWTYRG-GSDHBNRESA-N 0 3 488.540 4.326 40 0 JIABHN COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929478 555981660 /nfs/dbraw/zinc/98/16/60/555981660.db2.gz VEMSCUJFGUGQHP-AREMUKBSSA-N 0 3 460.626 4.078 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000019346996 556343295 /nfs/dbraw/zinc/34/32/95/556343295.db2.gz NBJHAFZXACQJSQ-MHZLTWQESA-N 0 3 485.611 4.448 40 0 JIABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2Cl)cc1 ZINC000030853189 556378710 /nfs/dbraw/zinc/37/87/10/556378710.db2.gz RZDCLOOXGDGHIG-UHFFFAOYSA-N 0 3 464.031 4.301 40 0 JIABHN CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442745 560079544 /nfs/dbraw/zinc/07/95/44/560079544.db2.gz WPPBFNWLGIJMMV-VABKMULXSA-N 0 3 475.641 4.084 40 0 biogenic,in-vitro JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccco3)[C@H]2C1=O ZINC000100885106 569774235 /nfs/dbraw/zinc/77/42/35/569774235.db2.gz QAFGMPZFOYDIMG-QRVBRYPASA-N 0 3 486.933 4.449 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000101245022 569788038 /nfs/dbraw/zinc/78/80/38/569788038.db2.gz UFYYXMOISBUMNI-ZEVJAHDQSA-N 0 3 488.540 4.326 40 0 JIABHN C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216494980 569879127 /nfs/dbraw/zinc/87/91/27/569879127.db2.gz PZWWTURMQIKWQW-HDICACEKSA-N 0 3 464.031 4.239 40 0 JIABHN C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216494980 569879128 /nfs/dbraw/zinc/87/91/28/569879128.db2.gz PZWWTURMQIKWQW-HDICACEKSA-N 0 3 464.031 4.239 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277883 569905875 /nfs/dbraw/zinc/90/58/75/569905875.db2.gz HSNRGKAHXCGTAV-LEWJYISDSA-N 0 3 459.541 4.425 40 0 JIABHN CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000223963991 569928672 /nfs/dbraw/zinc/92/86/72/569928672.db2.gz YYFDTQZIAJNHIZ-BJKOFHAPSA-N 0 3 454.559 4.403 40 0 JIABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cc(Cl)ccc1Cl ZINC000224818362 569959030 /nfs/dbraw/zinc/95/90/30/569959030.db2.gz MGOGNBZFEFBGPX-UHFFFAOYSA-N 0 3 484.449 4.062 40 0 JIABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCCCC1 ZINC000224824938 569959302 /nfs/dbraw/zinc/95/93/02/569959302.db2.gz QUIDZWZRGIFYSB-UHFFFAOYSA-N 0 3 499.677 4.176 40 0 JIABHN CC(C)(C)c1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 ZINC000224825477 569959310 /nfs/dbraw/zinc/95/93/10/569959310.db2.gz OLGQFXFMXRZONU-UHFFFAOYSA-N 0 3 471.667 4.052 40 0 JIABHN CC(C)n1c2ccc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)cc2sc1=O ZINC000224854387 569960402 /nfs/dbraw/zinc/96/04/02/569960402.db2.gz XAYWKHYUSXNIJF-UHFFFAOYSA-N 0 3 459.637 4.108 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225208052 569982521 /nfs/dbraw/zinc/98/25/21/569982521.db2.gz AXQAFIDDGQYMCG-RPBOFIJWSA-N 0 3 484.585 4.029 40 0 JIABHN c1ccc(CN2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 ZINC000257199611 570107578 /nfs/dbraw/zinc/10/75/78/570107578.db2.gz AACKYYNJYZANMO-UHSQPCAPSA-N 0 3 472.633 4.211 40 0 JIABHN CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCCC(=O)Nc1ccc2[nH]c(=O)oc2c1 ZINC000257240695 570120398 /nfs/dbraw/zinc/12/03/98/570120398.db2.gz HUSKJNBKIRBVCA-KNQAVFIVSA-N 0 3 494.592 4.255 40 0 JIABHN Cc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000257245006 570121541 /nfs/dbraw/zinc/12/15/41/570121541.db2.gz INSLISYWRFUMKZ-LGKPFJOYSA-N 0 3 462.537 4.179 40 0 JIABHN CCOc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C ZINC000257256829 570125294 /nfs/dbraw/zinc/12/52/94/570125294.db2.gz KNBDXBCCEWTQEH-HSZRJFAPSA-N 0 3 474.653 4.445 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc43)C2)CC1 ZINC000257259312 570126078 /nfs/dbraw/zinc/12/60/78/570126078.db2.gz KXTQOJOPQILUEX-XMMPIXPASA-N 0 3 457.618 4.207 40 0 JIABHN CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000257264849 570127881 /nfs/dbraw/zinc/12/78/81/570127881.db2.gz LWGLIIZEKIPSAW-RUZDIDTESA-N 0 3 459.634 4.201 40 0 JIABHN Cc1cc(C(F)(F)F)c(CN)c(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000261526911 570170518 /nfs/dbraw/zinc/17/05/18/570170518.db2.gz PLORMTUJJITCTL-AWEZNQCLSA-N 0 3 474.302 4.054 40 0 JIABHN COc1ccccc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306130444 570178248 /nfs/dbraw/zinc/17/82/48/570178248.db2.gz JGLFXZDYJLEOSF-IRPSRAIASA-N 0 3 485.632 4.072 40 0 JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000880673 193943611 /nfs/dbraw/zinc/94/36/11/193943611.db2.gz KWIJYNPPURBOQG-UHFFFAOYSA-N 0 3 452.624 4.304 40 0 JIABHN COC(=O)[C@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084781 554486608 /nfs/dbraw/zinc/48/66/08/554486608.db2.gz HYLBJCWJBAFCRX-LOSJGSFVSA-N 0 3 476.642 4.353 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(C)c1 ZINC000022108027 555874925 /nfs/dbraw/zinc/87/49/25/555874925.db2.gz HHSZLPFDGMMCMP-UHFFFAOYSA-N 0 3 461.591 4.440 40 0 JIABHN CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC ZINC000022109042 555875843 /nfs/dbraw/zinc/87/58/43/555875843.db2.gz FFHGEFOPXBLXLH-UHFFFAOYSA-N 0 3 492.443 4.494 40 0 JIABHN CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OC ZINC000022109059 555875891 /nfs/dbraw/zinc/87/58/91/555875891.db2.gz RXKFTCLIVOSISG-UHFFFAOYSA-N 0 3 478.416 4.104 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018046897 556279902 /nfs/dbraw/zinc/27/99/02/556279902.db2.gz MCLUSCOJDLOQOY-FKBYEOEOSA-N 0 3 450.878 4.105 40 0 JIABHN Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019568083 556354998 /nfs/dbraw/zinc/35/49/98/556354998.db2.gz QWLRUHDXDBWVCB-SANMLTNESA-N 0 3 489.668 4.286 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000031524565 556398619 /nfs/dbraw/zinc/39/86/19/556398619.db2.gz LFJNDHFGTBFTON-QFIPXVFZSA-N 0 3 490.069 4.043 40 0 JIABHN CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 ZINC000035442760 560079674 /nfs/dbraw/zinc/07/96/74/560079674.db2.gz HGTDLLIVIZPEJA-FKBYEOEOSA-N 0 3 452.647 4.376 40 0 biogenic,in-vitro JIABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)NCc3ccccc3)cc2c1 ZINC000008582617 562939837 /nfs/dbraw/zinc/93/98/37/562939837.db2.gz SQNYOHXXSNGYKZ-QHCPKHFHSA-N 0 3 462.594 4.123 40 0 JIABHN COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000008582692 562939954 /nfs/dbraw/zinc/93/99/54/562939954.db2.gz YNGXAIGJLHEMHY-UHFFFAOYSA-N 0 3 454.958 4.320 40 0 JIABHN COc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(O)cc3)[C@H]2C1=O ZINC000100244515 569756219 /nfs/dbraw/zinc/75/62/19/569756219.db2.gz DJCFEGKCLWXEAB-FSSWDIPSSA-N 0 3 450.878 4.105 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000100799147 569770428 /nfs/dbraw/zinc/77/04/28/569770428.db2.gz QBDDFGGAIVCOHJ-VABKMULXSA-N 0 3 464.905 4.408 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101236247 569787815 /nfs/dbraw/zinc/78/78/15/569787815.db2.gz PUYIJNAEWMWCFW-DPLHUUCSSA-N 0 3 494.931 4.417 40 0 JIABHN C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c([O-])occ(CN3CCN(c4ccccc4)CC3)c1=O)C2 ZINC000101363717 569794396 /nfs/dbraw/zinc/79/43/96/569794396.db2.gz DRHILAFDRGWNIH-AJTFRIOCSA-N 0 3 451.611 4.068 40 0 JIABHN C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])occ(CN3CCN(c4ccccc4)CC3)c1=O)C2 ZINC000101363717 569794397 /nfs/dbraw/zinc/79/43/97/569794397.db2.gz DRHILAFDRGWNIH-AJTFRIOCSA-N 0 3 451.611 4.068 40 0 JIABHN COc1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000039747809 569811238 /nfs/dbraw/zinc/81/12/38/569811238.db2.gz LOVRQQJTVDBAPQ-UHFFFAOYSA-N 0 3 485.650 4.029 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000102759005 569821563 /nfs/dbraw/zinc/82/15/63/569821563.db2.gz MUUZFFUDOQWBMA-AOHZBQACSA-N 0 3 494.931 4.417 40 0 JIABHN CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCCC1 ZINC000224784830 569957413 /nfs/dbraw/zinc/95/74/13/569957413.db2.gz FBHBIOYSAUIWBM-UHFFFAOYSA-N 0 3 487.691 4.109 40 0 JIABHN COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000224831158 569959498 /nfs/dbraw/zinc/95/94/98/569959498.db2.gz YZHRVKXRVOGVBI-DNQXCXABSA-N 0 3 457.559 4.462 40 0 JIABHN CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225749561 570019929 /nfs/dbraw/zinc/01/99/29/570019929.db2.gz BVKGURHAHKSQMK-HXUWFJFHSA-N 0 3 473.664 4.044 40 0 JIABHN O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccccc1Cl ZINC000225801857 570022497 /nfs/dbraw/zinc/02/24/97/570022497.db2.gz UAWLNQJQXMDZCI-UHFFFAOYSA-N 0 3 494.082 4.309 40 0 JIABHN O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901630 570026627 /nfs/dbraw/zinc/02/66/27/570026627.db2.gz WHTYJKWNJJTIGF-LEAFIULHSA-N 0 3 483.612 4.052 40 0 JIABHN CCOC[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000252515293 570082855 /nfs/dbraw/zinc/08/28/55/570082855.db2.gz IFXFCJYVWYTJQT-GUDVDZBRSA-N 0 3 458.805 4.024 40 0 JIABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@@H](C)CN3CCCC3)CCOCC2)c1 ZINC000257208335 570110439 /nfs/dbraw/zinc/11/04/39/570110439.db2.gz BLSZSBMOWJVUHQ-FQEVSTJZSA-N 0 3 454.586 4.441 40 0 JIABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@@H](C)N3CCCC3)CCOCC2)cc1 ZINC000257209779 570110925 /nfs/dbraw/zinc/11/09/25/570110925.db2.gz BRVZYSLJHHTSDO-HXUWFJFHSA-N 0 3 454.586 4.441 40 0 JIABHN CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257223745 570115094 /nfs/dbraw/zinc/11/50/94/570115094.db2.gz DYQNELIFSZHIBZ-YWEHKCAJSA-N 0 3 473.617 4.316 40 0 JIABHN O=C(N1CCCC[C@H]2CN(Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)C1(c2ccccc2)CC1 ZINC000257287190 570134773 /nfs/dbraw/zinc/13/47/73/570134773.db2.gz POWVNWAXOMCTHS-JYFHCDHNSA-N 0 3 457.618 4.358 40 0 JIABHN COc1ccccc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 ZINC000306130443 570178178 /nfs/dbraw/zinc/17/81/78/570178178.db2.gz JGLFXZDYJLEOSF-ABYGYWHVSA-N 0 3 485.632 4.072 40 0 JIABHN CN(C)CCNc1nc(NCc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328998542 570181078 /nfs/dbraw/zinc/18/10/78/570181078.db2.gz JSJQXUMTTUAMMZ-UHFFFAOYSA-N 0 3 465.907 4.125 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(F)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004807 570181263 /nfs/dbraw/zinc/18/12/63/570181263.db2.gz KTXPZXLNENUDRB-UHFFFAOYSA-N 0 3 469.870 4.396 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(F)c(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035814 570182610 /nfs/dbraw/zinc/18/26/10/570182610.db2.gz RFNBNWRHFVTEIN-UHFFFAOYSA-N 0 3 471.405 4.020 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000004163380 194382028 /nfs/dbraw/zinc/38/20/28/194382028.db2.gz JUJAPQYUNVFBIH-HBMCJLEFSA-N 0 3 462.527 4.203 40 0 JIABHN O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000005011097 554485350 /nfs/dbraw/zinc/48/53/50/554485350.db2.gz LVQCCACZDHAPJM-UHFFFAOYSA-N 0 3 457.014 4.248 40 0 JIABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1 ZINC000008898299 554788680 /nfs/dbraw/zinc/78/86/80/554788680.db2.gz CHSBTQSMDHSLFU-UHFFFAOYSA-N 0 3 491.455 4.035 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000012017372 555884964 /nfs/dbraw/zinc/88/49/64/555884964.db2.gz CADHDHHYHAECGR-VJBWXMMDSA-N 0 3 464.905 4.408 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000031524560 556398655 /nfs/dbraw/zinc/39/86/55/556398655.db2.gz LFJNDHFGTBFTON-JOCHJYFZSA-N 0 3 490.069 4.043 40 0 JIABHN CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 ZINC000035442656 560079685 /nfs/dbraw/zinc/07/96/85/560079685.db2.gz NZQNQPNIMSSLCS-HJOGWXRNSA-N 0 3 473.625 4.141 40 0 biogenic,in-vitro JIABHN CN(C)C/C=C\C(=O)Nc1cc2c(cc1O[C@H]1CCOC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000085476334 569711006 /nfs/dbraw/zinc/71/10/06/569711006.db2.gz ULXXDDBFHOBEHA-QGZUEGPWSA-N 0 3 485.947 4.390 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000100556214 569764424 /nfs/dbraw/zinc/76/44/24/569764424.db2.gz MKVKUCLVLAUIQG-FSSWDIPSSA-N 0 3 480.879 4.317 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000100808469 569770419 /nfs/dbraw/zinc/77/04/19/569770419.db2.gz OGAOLOLMINWSED-ZLNRFVROSA-N 0 3 460.461 4.054 40 0 JIABHN Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000039750723 569811352 /nfs/dbraw/zinc/81/13/52/569811352.db2.gz HPAXBNKCQJMADB-UHFFFAOYSA-N 0 3 455.624 4.020 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102731596 569818153 /nfs/dbraw/zinc/81/81/53/569818153.db2.gz HGXSYGKIRWSKDW-XPWALMASSA-N 0 3 464.905 4.414 40 0 JIABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(O)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000102733971 569818415 /nfs/dbraw/zinc/81/84/15/569818415.db2.gz QITWALHMIOPLRD-HKBOAZHASA-N 0 3 465.303 4.206 40 0 JIABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102767549 569823226 /nfs/dbraw/zinc/82/32/26/569823226.db2.gz SNVNZNRCDXENJU-TZRRMPRUSA-N 0 3 494.931 4.417 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000102861316 569824997 /nfs/dbraw/zinc/82/49/97/569824997.db2.gz QBDDFGGAIVCOHJ-XPWALMASSA-N 0 3 464.905 4.408 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664288 569883496 /nfs/dbraw/zinc/88/34/96/569883496.db2.gz HIAINZJTIBWGDO-LQWHRVPQSA-N 0 3 471.406 4.155 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278762 569905952 /nfs/dbraw/zinc/90/59/52/569905952.db2.gz WCRZICWLHTVREZ-SFTDATJTSA-N 0 3 470.440 4.169 40 0 JIABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279174 569905969 /nfs/dbraw/zinc/90/59/69/569905969.db2.gz BDFHWGPPSMSYNT-NHCUHLMSSA-N 0 3 470.440 4.169 40 0 JIABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000224843271 569959963 /nfs/dbraw/zinc/95/99/63/569959963.db2.gz TWPOPXSQXUHRLU-SFHVURJKSA-N 0 3 497.583 4.162 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224844758 569960056 /nfs/dbraw/zinc/96/00/56/569960056.db2.gz BCUOZFVBNDUGGS-XMMPIXPASA-N 0 3 471.667 4.150 40 0 JIABHN CN(c1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224848630 569960291 /nfs/dbraw/zinc/96/02/91/569960291.db2.gz GQIGUMCEOQPUSG-UHFFFAOYSA-N 0 3 477.630 4.428 40 0 JIABHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408647139 569992239 /nfs/dbraw/zinc/99/22/39/569992239.db2.gz BDTSCNQTQWQMBA-UFFKENNJSA-N 0 3 455.385 4.064 40 0 JIABHN C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793492 570021953 /nfs/dbraw/zinc/02/19/53/570021953.db2.gz QAHKCQMSZVUHBH-QGZVFWFLSA-N 0 3 494.082 4.165 40 0 JIABHN O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000225901581 570026596 /nfs/dbraw/zinc/02/65/96/570026596.db2.gz BTIPBAICGAPUFA-SQHAQQRYSA-N 0 3 469.585 4.009 40 0 JIABHN CN1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257235335 570118707 /nfs/dbraw/zinc/11/87/07/570118707.db2.gz GXJFUZGSBJILBZ-FQEVSTJZSA-N 0 3 452.562 4.015 40 0 JIABHN OCCCN(Cc1ccc(OCCF)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257320325 570144457 /nfs/dbraw/zinc/14/44/57/570144457.db2.gz VWGWRIDUXFPECC-JOCHJYFZSA-N 0 3 450.554 4.388 40 0 JIABHN O=C(c1c2ccccc2c2n1CCCN(Cc1ccccc1)C2=O)N1CCN(c2ccncc2)CC1 ZINC000306127784 570178104 /nfs/dbraw/zinc/17/81/04/570178104.db2.gz GHMJHHNZIMACAA-UHFFFAOYSA-N 0 3 479.584 4.045 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328981159 570180354 /nfs/dbraw/zinc/18/03/54/570180354.db2.gz GRJBHAJMFVYDMS-UHFFFAOYSA-N 0 3 470.421 4.137 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl ZINC000001342325 194098694 /nfs/dbraw/zinc/09/86/94/194098694.db2.gz FUUYRKDOAQNZMH-GOSISDBHSA-N 0 3 482.968 4.429 40 0 JIABHN O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004374469 194388597 /nfs/dbraw/zinc/38/85/97/194388597.db2.gz CDPOFXVLELFQGF-NXHRZFHOSA-N 0 3 498.347 4.226 40 0 JIABHN COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012707833 195093526 /nfs/dbraw/zinc/09/35/26/195093526.db2.gz MVVUBKXKCJKXTB-UHFFFAOYSA-N 0 3 454.958 4.320 40 0 JIABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000021005874 195266265 /nfs/dbraw/zinc/26/62/65/195266265.db2.gz AOCJXWLSVZKYCU-QHCPKHFHSA-N 0 3 493.523 4.406 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 ZINC000006196629 521282795 /nfs/dbraw/zinc/28/27/95/521282795.db2.gz HNQSIUBLOULILU-HXUWFJFHSA-N 0 3 478.662 4.460 40 0 JIABHN Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 ZINC000019221963 526234286 /nfs/dbraw/zinc/23/42/86/526234286.db2.gz FHLQSXFNPZDUBI-AREMUKBSSA-N 0 3 489.668 4.368 40 0 JIABHN O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 ZINC000020503634 527449755 /nfs/dbraw/zinc/44/97/55/527449755.db2.gz CLFKOJSEYCIYHT-LADGPHEKSA-N 0 3 473.592 4.106 40 0 biogenic,in-vitro JIABHN COC(=O)[C@@H](NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C ZINC000005084775 554486592 /nfs/dbraw/zinc/48/65/92/554486592.db2.gz HYLBJCWJBAFCRX-RPBOFIJWSA-N 0 3 476.642 4.353 40 0 JIABHN COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCCN(C2)CCc2c3ccccc3[nH]c21 ZINC000005615914 554492379 /nfs/dbraw/zinc/49/23/79/554492379.db2.gz PIFNLEHBGRNRKU-VKGTZQKMSA-N 0 3 461.606 4.360 40 0 JIABHN CC(=O)[C@H]1C(C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009109646 554898101 /nfs/dbraw/zinc/89/81/01/554898101.db2.gz BBELLZXOZFNQMS-YKKMPQLRSA-N 0 3 452.485 4.388 40 0 JIABHN CC(C)c1ccc(S(=O)(=O)C2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 ZINC000009407607 555168935 /nfs/dbraw/zinc/16/89/35/555168935.db2.gz PZKDCENNEIAXRT-DSKINZAPSA-N 0 3 464.381 4.127 40 0 JIABHN CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1F ZINC000022074086 555870958 /nfs/dbraw/zinc/87/09/58/555870958.db2.gz VNJKTCAAXCDCEL-UHFFFAOYSA-N 0 3 481.406 4.378 40 0 JIABHN CCOc1c(Br)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC ZINC000022109036 555875839 /nfs/dbraw/zinc/87/58/39/555875839.db2.gz KIJLFXBIWRKUMB-UHFFFAOYSA-N 0 3 478.416 4.104 40 0 JIABHN Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929912 555982852 /nfs/dbraw/zinc/98/28/52/555982852.db2.gz GCGCOHUVSORXEV-XMMPIXPASA-N 0 3 451.018 4.219 40 0 JIABHN Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 ZINC000019236431 556337080 /nfs/dbraw/zinc/33/70/80/556337080.db2.gz MBBKWNBYXTWUKD-AREMUKBSSA-N 0 3 489.668 4.368 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499556 556348905 /nfs/dbraw/zinc/34/89/05/556348905.db2.gz PZERERFHTDIIDM-VWLOTQADSA-N 0 3 491.684 4.316 40 0 JIABHN CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000035442671 560079715 /nfs/dbraw/zinc/07/97/15/560079715.db2.gz SMIJGLWESJLQJA-GNKBHMEESA-N 0 3 479.669 4.364 40 0 biogenic,in-vitro JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000100799359 569770487 /nfs/dbraw/zinc/77/04/87/569770487.db2.gz ZJEGTPIKQQCQIL-SGNDLWITSA-N 0 3 456.498 4.223 40 0 JIABHN COc1ccccc1N1CCN(Cc2coc([O-])c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2=O)CC1 ZINC000101363868 569794405 /nfs/dbraw/zinc/79/44/05/569794405.db2.gz IIKSPZGJTMRCLP-KMRXNPHXSA-N 0 3 481.637 4.077 40 0 JIABHN COc1ccccc1N1CCN(Cc2coc([O-])c(C[N@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2=O)CC1 ZINC000101363868 569794406 /nfs/dbraw/zinc/79/44/06/569794406.db2.gz IIKSPZGJTMRCLP-KMRXNPHXSA-N 0 3 481.637 4.077 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000102736591 569818615 /nfs/dbraw/zinc/81/86/15/569818615.db2.gz CADHDHHYHAECGR-XPWALMASSA-N 0 3 464.905 4.408 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277778 569905889 /nfs/dbraw/zinc/90/58/89/569905889.db2.gz HSNRGKAHXCGTAV-SFTDATJTSA-N 0 3 459.541 4.425 40 0 JIABHN CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1NC(=O)C(C)C ZINC000224804104 569958315 /nfs/dbraw/zinc/95/83/15/569958315.db2.gz JNECGEPECREHNX-UHFFFAOYSA-N 0 3 461.653 4.077 40 0 JIABHN Cc1cccnc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257201209 570108155 /nfs/dbraw/zinc/10/81/55/570108155.db2.gz AGTMURTWGWNZIT-SANMLTNESA-N 0 3 472.029 4.262 40 0 JIABHN Cc1cc(C(=O)N2CCC[C@H](Cc3cccc4n[nH]cc43)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257216182 570113038 /nfs/dbraw/zinc/11/30/38/570113038.db2.gz CTMISUFPMQFEJX-FQEVSTJZSA-N 0 3 460.626 4.130 40 0 JIABHN CC(=O)N[C@]12CN(C(=O)C3(c4cccc(F)c4)CCCC3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257228093 570116459 /nfs/dbraw/zinc/11/64/59/570116459.db2.gz FSGXHMPLXRQUPK-INNMJMHTSA-N 0 3 463.597 4.048 40 0 JIABHN CC(=O)Nc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C)[C@H]3Cc2ccccc2)s1 ZINC000257254307 570124521 /nfs/dbraw/zinc/12/45/21/570124521.db2.gz KCNQLJUZSIAUBS-OWCDONTQSA-N 0 3 466.651 4.499 40 0 JIABHN COCCOc1cc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257258691 570125861 /nfs/dbraw/zinc/12/58/61/570125861.db2.gz KVCMOMFJBNLXQW-HSZRJFAPSA-N 0 3 492.616 4.074 40 0 JIABHN COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 ZINC000257300205 570138517 /nfs/dbraw/zinc/13/85/17/570138517.db2.gz RTIVTXAMDZAZAV-RUZDIDTESA-N 0 3 464.650 4.394 40 0 JIABHN O=C(Nc1ccccc1Cl)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000001342201 194098631 /nfs/dbraw/zinc/09/86/31/194098631.db2.gz UDPOJIWCLBFWPW-UHFFFAOYSA-N 0 3 482.968 4.083 40 0 JIABHN COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000224831112 195463442 /nfs/dbraw/zinc/46/34/42/195463442.db2.gz YZHRVKXRVOGVBI-BJKOFHAPSA-N 0 3 457.559 4.462 40 0 JIABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000004325733 520386285 /nfs/dbraw/zinc/38/62/85/520386285.db2.gz NQPPPVRLHXBNOG-SDHOMARFSA-N 0 3 474.513 4.241 40 0 JIABHN Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)N[C@H](C(=O)NCc2nccs2)C3)no1 ZINC000049171933 524922762 /nfs/dbraw/zinc/92/27/62/524922762.db2.gz SVQYEVDYHVGHOW-SFTDATJTSA-N 0 3 463.607 4.360 40 0 biogenic,in-vitro JIABHN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000044939490 525054198 /nfs/dbraw/zinc/05/41/98/525054198.db2.gz RWAMADDETSWRGM-UHFFFAOYSA-N 0 3 493.629 4.193 40 0 JIABHN CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 ZINC000030882991 556386771 /nfs/dbraw/zinc/38/67/71/556386771.db2.gz GDMRUXYKHWXESR-GVUKDKGQSA-N 0 3 491.680 4.149 40 0 biogenic,in-vitro JIABHN COc1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000039754200 569811315 /nfs/dbraw/zinc/81/13/15/569811315.db2.gz QLIAZAUGHYHCEL-UHFFFAOYSA-N 0 3 485.650 4.029 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102757336 569821611 /nfs/dbraw/zinc/82/16/11/569821611.db2.gz XNAWUXHNKFQZPE-BHIFYINESA-N 0 3 450.878 4.105 40 0 JIABHN Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O ZINC000224825265 569959296 /nfs/dbraw/zinc/95/92/96/569959296.db2.gz LSAAVUMAYPQUFA-UHFFFAOYSA-N 0 3 492.085 4.497 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000224832557 569959574 /nfs/dbraw/zinc/95/95/74/569959574.db2.gz NSKFYCJRAJKTTL-QHCPKHFHSA-N 0 3 478.058 4.187 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224846134 569960198 /nfs/dbraw/zinc/96/01/98/569960198.db2.gz AKWLLHDKEAVAMP-HSZRJFAPSA-N 0 3 496.048 4.326 40 0 JIABHN O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 ZINC000245239227 570057765 /nfs/dbraw/zinc/05/77/65/570057765.db2.gz GPLHYXPUZDDDEK-HRCADAONSA-N 0 3 453.896 4.117 40 0 JIABHN OCCN(Cc1ccc(OCCF)cc1)C[C@@H](O)CN1c2ccccc2Sc2ccccc21 ZINC000257213941 570112152 /nfs/dbraw/zinc/11/21/52/570112152.db2.gz CJUCRSSACYAAFE-OAQYLSRUSA-N 0 3 468.594 4.493 40 0 JIABHN Cc1ccc(Nc2nccc(C3CCC(CNC(=O)[C@@H](N)Cc4ccc(F)cc4)CC3)n2)nc1 ZINC000257219973 570114049 /nfs/dbraw/zinc/11/40/49/570114049.db2.gz DJALPQAPMPPBCL-AOMIVXANSA-N 0 3 462.573 4.023 40 0 JIABHN CC(=O)N[C@]12CN(C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000257223962 570115241 /nfs/dbraw/zinc/11/52/41/570115241.db2.gz DZRNVAOFFRYBQW-GFKSZRKTSA-N 0 3 467.613 4.229 40 0 JIABHN O=C(CN1CCC(Cc2ccccc2)CC1)N1CCC[C@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257264684 570127814 /nfs/dbraw/zinc/12/78/14/570127814.db2.gz LVPYPDCHCQHKAX-MUUNZHRXSA-N 0 3 461.606 4.349 40 0 JIABHN Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2ccc3ncccc3c2)C1 ZINC000257307898 570140798 /nfs/dbraw/zinc/14/07/98/570140798.db2.gz TUOPUJFPFKTBHD-QHCPKHFHSA-N 0 3 453.590 4.035 40 0 JIABHN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 ZINC000257311607 570142076 /nfs/dbraw/zinc/14/20/76/570142076.db2.gz UKHAKXYPUHRUNE-YJMBLLCNSA-N 0 3 450.595 4.358 40 0 JIABHN O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000260822885 570159249 /nfs/dbraw/zinc/15/92/49/570159249.db2.gz BTIPBAICGAPUFA-IGKIAQTJSA-N 0 3 469.585 4.009 40 0 JIABHN COc1ccccc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 ZINC000306130446 570178270 /nfs/dbraw/zinc/17/82/70/570178270.db2.gz JGLFXZDYJLEOSF-VAVYLYDRSA-N 0 3 485.632 4.072 40 0 JIABHN COC(=O)c1cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc(C(=O)OC)c1 ZINC000408575794 570205791 /nfs/dbraw/zinc/20/57/91/570205791.db2.gz RROFDDUUJSBHQB-UHFFFAOYSA-N 0 3 458.514 4.070 40 0 JIABHN COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(C(C)=O)CC4)C=C3C)o2)cc1 ZINC000030883193 291525843 /nfs/dbraw/zinc/52/58/43/291525843.db2.gz VPCHMGBGCWQKNT-LSQMVHIFSA-N 0 3 466.626 4.306 40 0 biogenic,in-vitro JIABHN O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000004019528 194370550 /nfs/dbraw/zinc/37/05/50/194370550.db2.gz YSDCQNVXTAGNPT-BZUAXINKSA-N 0 3 498.347 4.226 40 0 JIABHN COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 ZINC000012707839 195093516 /nfs/dbraw/zinc/09/35/16/195093516.db2.gz DCQPCWVSYVVHRN-UHFFFAOYSA-N 0 3 454.958 4.320 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012707823 195093552 /nfs/dbraw/zinc/09/35/52/195093552.db2.gz PVGOXGQFCHEBGJ-OAQYLSRUSA-N 0 3 464.566 4.064 40 0 JIABHN COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c3cc(C)cc2Cl)c1 ZINC000064165590 195434305 /nfs/dbraw/zinc/43/43/05/195434305.db2.gz NQBXAZUVKPFFEI-AKQVGLANSA-N 0 3 471.985 4.476 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000224845668 195466556 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4.326 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000100808462 569770496 /nfs/dbraw/zinc/77/04/96/569770496.db2.gz OGAOLOLMINWSED-VJBWXMMDSA-N 0 3 460.461 4.054 40 0 JIABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000101030916 569780124 /nfs/dbraw/zinc/78/01/24/569780124.db2.gz ZWXHENJJFBRMMR-VABKMULXSA-N 0 3 464.905 4.408 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000101179245 569786331 /nfs/dbraw/zinc/78/63/31/569786331.db2.gz MUUZFFUDOQWBMA-GPXNEJASSA-N 0 3 494.931 4.417 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000101179245 569786332 /nfs/dbraw/zinc/78/63/32/569786332.db2.gz MUUZFFUDOQWBMA-GPXNEJASSA-N 0 3 494.931 4.417 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000135681841 569864433 /nfs/dbraw/zinc/86/44/33/569864433.db2.gz CADHDHHYHAECGR-RJGXRXQPSA-N 0 3 464.905 4.408 40 0 JIABHN C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(Cl)c2)C1 ZINC000216495028 569879110 /nfs/dbraw/zinc/87/91/10/569879110.db2.gz PZWWTURMQIKWQW-ROUUACIJSA-N 0 3 464.031 4.239 40 0 JIABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277939 569905945 /nfs/dbraw/zinc/90/59/45/569905945.db2.gz HSNRGKAHXCGTAV-NHCUHLMSSA-N 0 3 459.541 4.425 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279120 569905974 /nfs/dbraw/zinc/90/59/74/569905974.db2.gz BDFHWGPPSMSYNT-LEWJYISDSA-N 0 3 470.440 4.169 40 0 JIABHN CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(Cl)c1 ZINC000224816203 569958939 /nfs/dbraw/zinc/95/89/39/569958939.db2.gz DPTZIUXWLIVAGU-UHFFFAOYSA-N 0 3 484.449 4.062 40 0 JIABHN COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCC(C)CC1 ZINC000224828366 569959442 /nfs/dbraw/zinc/95/94/42/569959442.db2.gz KQQWZRMEDPQIKD-UHFFFAOYSA-N 0 3 499.677 4.032 40 0 JIABHN CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224832825 569959576 /nfs/dbraw/zinc/95/95/76/569959576.db2.gz RZAFAOPARCBONM-HSZRJFAPSA-N 0 3 478.058 4.187 40 0 JIABHN COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1 ZINC000225051513 569971950 /nfs/dbraw/zinc/97/19/50/569971950.db2.gz GIUYAWQUMAUUFK-BWAHOGKJSA-N 0 3 475.614 4.092 40 0 JIABHN COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCOCC2)cc1 ZINC000225584207 570007538 /nfs/dbraw/zinc/00/75/38/570007538.db2.gz GDPPIQHEFJJUKF-UHFFFAOYSA-N 0 3 452.595 4.493 40 0 JIABHN CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000225789005 570021708 /nfs/dbraw/zinc/02/17/08/570021708.db2.gz URQLSIJLERDPLM-UHFFFAOYSA-N 0 3 494.082 4.165 40 0 JIABHN CCOC[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252515294 570082784 /nfs/dbraw/zinc/08/27/84/570082784.db2.gz IFXFCJYVWYTJQT-IPMKNSEASA-N 0 3 458.805 4.024 40 0 JIABHN c1ccc(CN2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 ZINC000257199610 570107571 /nfs/dbraw/zinc/10/75/71/570107571.db2.gz AACKYYNJYZANMO-LITSAYRRSA-N 0 3 472.633 4.211 40 0 JIABHN Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 ZINC000257205934 570109762 /nfs/dbraw/zinc/10/97/62/570109762.db2.gz BBCSIPJKUGVAFW-KTZVHGMNSA-N 0 3 476.646 4.002 40 0 JIABHN CCN1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 ZINC000257253921 570124413 /nfs/dbraw/zinc/12/44/13/570124413.db2.gz KAWFNPWJTVMZMH-HSZRJFAPSA-N 0 3 454.586 4.441 40 0 JIABHN Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289348 570135387 /nfs/dbraw/zinc/13/53/87/570135387.db2.gz PYFXHMKSUZJHTH-MHZLTWQESA-N 0 3 489.056 4.074 40 0 JIABHN OCCCN(Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257331854 570148175 /nfs/dbraw/zinc/14/81/75/570148175.db2.gz XUNXSXSHFSAIIB-VWLOTQADSA-N 0 3 498.627 4.316 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000012635691 195067513 /nfs/dbraw/zinc/06/75/13/195067513.db2.gz JBPKYKICOKDMBS-NRFANRHFSA-N 0 3 452.624 4.099 40 0 JIABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000012707795 195093606 /nfs/dbraw/zinc/09/36/06/195093606.db2.gz QXTJEGCCOUXMCX-OAQYLSRUSA-N 0 3 452.530 4.194 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000096297833 130052209 /nfs/dbraw/zinc/05/22/09/130052209.db2.gz DKVYRRTUBAJEII-FKBYEOEOSA-N 0 3 450.878 4.105 40 0 JIABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1I ZINC000009462038 555230660 /nfs/dbraw/zinc/23/06/60/555230660.db2.gz GZHXOGAEXSANMA-HBMCJLEFSA-N 0 3 496.304 4.342 40 0 JIABHN COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000022109322 555876292 /nfs/dbraw/zinc/87/62/92/555876292.db2.gz FQXKCMQMLWOPIN-UHFFFAOYSA-N 0 3 468.410 4.377 40 0 JIABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000012017249 555884877 /nfs/dbraw/zinc/88/48/77/555884877.db2.gz OFXKPXNHFCOXLP-VABKMULXSA-N 0 3 488.565 4.465 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929308 555981302 /nfs/dbraw/zinc/98/13/02/555981302.db2.gz JLHPYDPQIIPMPW-QHCPKHFHSA-N 0 3 454.981 4.164 40 0 JIABHN CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499557 556348873 /nfs/dbraw/zinc/34/88/73/556348873.db2.gz PZERERFHTDIIDM-RUZDIDTESA-N 0 3 491.684 4.316 40 0 JIABHN O[C@@H]1[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1ccc(-c2ccccc2)cc1 ZINC000067879392 560049225 /nfs/dbraw/zinc/04/92/25/560049225.db2.gz PLNZGGHYYTXKSZ-NZUWZFMJSA-N 0 3 484.640 4.251 40 0 biogenic,in-vitro JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 ZINC000035843274 569714326 /nfs/dbraw/zinc/71/43/26/569714326.db2.gz JUHQTEMNFGERIA-SDHSZQHLSA-N 0 3 455.514 4.259 40 0 JIABHN COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499328 569776448 /nfs/dbraw/zinc/77/64/48/569776448.db2.gz DFILFLBFZIMCIO-FFWHWSHLSA-N 0 3 457.611 4.202 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101184598 569786414 /nfs/dbraw/zinc/78/64/14/569786414.db2.gz DAYQNLSVLIETRN-HFMPRLQTSA-N 0 3 494.931 4.417 40 0 JIABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2Cl)cc1 ZINC000038754829 569806901 /nfs/dbraw/zinc/80/69/01/569806901.db2.gz CLFJCHGVCYHHBF-UHFFFAOYSA-N 0 3 450.004 4.055 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102736379 569818741 /nfs/dbraw/zinc/81/87/41/569818741.db2.gz YNRQTQJLUDNUCN-XPWALMASSA-N 0 3 464.905 4.408 40 0 JIABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000223277839 569905923 /nfs/dbraw/zinc/90/59/23/569905923.db2.gz HSNRGKAHXCGTAV-RTWAWAEBSA-N 0 3 459.541 4.425 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 ZINC000223279002 569905956 /nfs/dbraw/zinc/90/59/56/569905956.db2.gz BDFHWGPPSMSYNT-SFTDATJTSA-N 0 3 470.440 4.169 40 0 JIABHN S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 ZINC000223923538 569927436 /nfs/dbraw/zinc/92/74/36/569927436.db2.gz IUZPLVRZCXLCGS-IZZNHLLZSA-N 0 3 482.613 4.281 40 0 JIABHN COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000224831068 569959508 /nfs/dbraw/zinc/95/95/08/569959508.db2.gz YZHRVKXRVOGVBI-RPWUZVMVSA-N 0 3 457.559 4.462 40 0 JIABHN CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1 ZINC000257222080 570114757 /nfs/dbraw/zinc/11/47/57/570114757.db2.gz DRUVSHIXEWKULY-MUPNOLHXSA-N 0 3 493.692 4.096 40 0 JIABHN Cc1nc2ccc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH]1 ZINC000257226160 570116030 /nfs/dbraw/zinc/11/60/30/570116030.db2.gz FJJSLXMWUTUKHI-IGKIAQTJSA-N 0 3 459.594 4.246 40 0 JIABHN COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321488 570144782 /nfs/dbraw/zinc/14/47/82/570144782.db2.gz WBWYTNLIWOWYEU-XMMPIXPASA-N 0 3 488.632 4.457 40 0 JIABHN CN(C)CCNc1nc(Nc2c(F)cccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329008500 570181386 /nfs/dbraw/zinc/18/13/86/570181386.db2.gz LRKXJKJULOFBSO-UHFFFAOYSA-N 0 3 469.870 4.396 40 0 JIABHN c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000001328034 194088253 /nfs/dbraw/zinc/08/82/53/194088253.db2.gz ZBNXYKLKXOYIEO-MHZLTWQESA-N 0 3 467.621 4.309 40 0 JIABHN CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004758312 194395090 /nfs/dbraw/zinc/39/50/90/194395090.db2.gz WEEZXTYSZCCMIM-WMJDNDCMSA-N 0 3 463.574 4.073 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1 ZINC000012708954 195093941 /nfs/dbraw/zinc/09/39/41/195093941.db2.gz GWDICWMLMPFUDW-OAQYLSRUSA-N 0 3 478.593 4.454 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O ZINC000096297837 130052227 /nfs/dbraw/zinc/05/22/27/130052227.db2.gz VFKHRZXLQGMXTJ-SDHSZQHLSA-N 0 3 471.513 4.095 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000016781325 526744610 /nfs/dbraw/zinc/74/46/10/526744610.db2.gz IKTDRCJIRAABBT-UHFFFAOYSA-N 0 3 490.069 4.043 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000000928148 553865593 /nfs/dbraw/zinc/86/55/93/553865593.db2.gz NGHBURDACGDIKG-UHFFFAOYSA-N 0 3 468.598 4.361 40 0 JIABHN COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC ZINC000009289678 555063896 /nfs/dbraw/zinc/06/38/96/555063896.db2.gz DFILFLBFZIMCIO-KSGHBVGFSA-N 0 3 457.611 4.202 40 0 JIABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000010336009 555691299 /nfs/dbraw/zinc/69/12/99/555691299.db2.gz UGBXCFOWAYEVAC-UHFFFAOYSA-N 0 3 465.575 4.344 40 0 JIABHN Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 ZINC000022929913 555982815 /nfs/dbraw/zinc/98/28/15/555982815.db2.gz GCGCOHUVSORXEV-DEOSSOPVSA-N 0 3 451.018 4.219 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 ZINC000018211755 556311151 /nfs/dbraw/zinc/31/11/51/556311151.db2.gz RTCSXXQUPAKSCE-HJOGWXRNSA-N 0 3 456.498 4.223 40 0 JIABHN Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1C ZINC000019234201 556336330 /nfs/dbraw/zinc/33/63/30/556336330.db2.gz HRDCBAJLZPHFQN-SANMLTNESA-N 0 3 489.668 4.286 40 0 JIABHN CN1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 ZINC000096111960 560061012 /nfs/dbraw/zinc/06/10/12/560061012.db2.gz ZTKFKYAJTCBUOK-UNMCSNQZSA-N 0 3 475.511 4.048 40 0 biogenic,in-vitro JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 ZINC000097955790 569747843 /nfs/dbraw/zinc/74/78/43/569747843.db2.gz FKTACQKFCWTYRG-CYXNTTPDSA-N 0 3 488.540 4.326 40 0 JIABHN Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 ZINC000210610738 569875987 /nfs/dbraw/zinc/87/59/87/569875987.db2.gz IOMMMLWIABWRKL-WUTDNEBXSA-N 0 3 495.027 4.317 40 0 in-vitro JIABHN CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCC1 ZINC000224834069 569959621 /nfs/dbraw/zinc/95/96/21/569959621.db2.gz STRUJSRSADCQBX-UHFFFAOYSA-N 0 3 487.691 4.109 40 0 JIABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NC(C)=O ZINC000225313494 569989906 /nfs/dbraw/zinc/98/99/06/569989906.db2.gz SKRCEPQVUZRCQM-DQEYMECFSA-N 0 3 484.585 4.411 40 0 JIABHN O=C(NCCN1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408705215 570024510 /nfs/dbraw/zinc/02/45/10/570024510.db2.gz ZTYHGKYVFJULFP-DEOSSOPVSA-N 0 3 458.027 4.330 40 0 JIABHN COc1ccc(CN2C(=O)CCCC[C@@H]3N(Cc4ccnc(N5CCCC5)n4)CC[C@@]32C)cc1 ZINC000257226411 570116039 /nfs/dbraw/zinc/11/60/39/570116039.db2.gz FKNWZTWURUHEBB-IGKIAQTJSA-N 0 3 463.626 4.021 40 0 JIABHN CN1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257235722 570118856 /nfs/dbraw/zinc/11/88/56/570118856.db2.gz GZCGEVZQORFDOS-XMMPIXPASA-N 0 3 457.618 4.207 40 0 JIABHN CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 ZINC000257247268 570122396 /nfs/dbraw/zinc/12/23/96/570122396.db2.gz IYFDNWPSYLUUND-IGKIAQTJSA-N 0 3 495.639 4.202 40 0 JIABHN CC1CCN(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)CC1 ZINC000257266793 570128507 /nfs/dbraw/zinc/12/85/07/570128507.db2.gz MEOATZCTXMTBBC-UHFFFAOYSA-N 0 3 490.088 4.462 40 0 JIABHN C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCC(C)(C)CN3CCN(C)CC3)c1O)OC2(C)C ZINC000257292940 570136356 /nfs/dbraw/zinc/13/63/56/570136356.db2.gz QNNQMIKNQHLDJN-HMXCVIKNSA-N 0 3 457.659 4.086 40 0 JIABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC3(C[C@H](Oc4ccccc4)CO3)CC2)CC1 ZINC000257293511 570136531 /nfs/dbraw/zinc/13/65/31/570136531.db2.gz QPUMTXWMOVLHQL-VWLOTQADSA-N 0 3 466.597 4.309 40 0 JIABHN O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCC[C@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257307087 570140389 /nfs/dbraw/zinc/14/03/89/570140389.db2.gz SXDVQXQCXXEGJP-HHHXNRCGSA-N 0 3 465.569 4.446 40 0 JIABHN O=C(CC1CCN(Cc2cccc(Oc3ncccn3)c2)CC1)Nc1ccc2nccnc2c1 ZINC000257316388 570143359 /nfs/dbraw/zinc/14/33/59/570143359.db2.gz VFJRQSSFYHNPLH-UHFFFAOYSA-N 0 3 454.534 4.453 40 0 JIABHN Cc1nc2ccc(NC(=O)CN3CCC[C@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH]1 ZINC000257316466 570143435 /nfs/dbraw/zinc/14/34/35/570143435.db2.gz VFSRMLICQWBIFJ-XMMPIXPASA-N 0 3 467.957 4.345 40 0 JIABHN CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1CN1CCCCC1)CC2 ZINC000257327556 570146815 /nfs/dbraw/zinc/14/68/15/570146815.db2.gz XBUWTOYFNBWXEU-RUZDIDTESA-N 0 3 459.634 4.368 40 0 JIABHN Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000260902665 570162912 /nfs/dbraw/zinc/16/29/12/570162912.db2.gz UVVBGLRTAYKAQE-LJQANCHMSA-N 0 3 478.058 4.105 40 0 JIABHN CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636851 195191732 /nfs/dbraw/zinc/19/17/32/195191732.db2.gz QCJSNZGQLVIIDL-FTJBHMTQSA-N 0 3 483.568 4.030 40 0 JIABHN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 ZINC000022579716 526033097 /nfs/dbraw/zinc/03/30/97/526033097.db2.gz QJNWUPKMMKZQKJ-ZACQAIPSSA-N 0 3 467.923 4.425 40 0 JIABHN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 ZINC000022579728 526037152 /nfs/dbraw/zinc/03/71/52/526037152.db2.gz QJNWUPKMMKZQKJ-BRWVUGGUSA-N 0 3 467.923 4.425 40 0 JIABHN COc1ccc(Cn2nnnc2[C@H](c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1 ZINC000020141502 555663338 /nfs/dbraw/zinc/66/33/38/555663338.db2.gz NXUFLCBISRVMAG-DEOSSOPVSA-N 0 3 467.017 4.033 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 ZINC000011667212 555797763 /nfs/dbraw/zinc/79/77/63/555797763.db2.gz NKEZYWTWEOVIMM-VABKMULXSA-N 0 3 492.915 4.186 40 0 JIABHN COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000022107838 555874729 /nfs/dbraw/zinc/87/47/29/555874729.db2.gz CUJPJFWRFFEICB-UHFFFAOYSA-N 0 3 465.554 4.271 40 0 JIABHN Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022109226 555876298 /nfs/dbraw/zinc/87/62/98/555876298.db2.gz BQIGIIHVXAXAOP-UHFFFAOYSA-N 0 3 482.835 4.477 40 0 JIABHN CC(=O)Nc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1 ZINC000018178748 556298653 /nfs/dbraw/zinc/29/86/53/556298653.db2.gz BCRALWJTFKMIOT-VABKMULXSA-N 0 3 461.905 4.350 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499531 556349027 /nfs/dbraw/zinc/34/90/27/556349027.db2.gz DSFOVBLNWUIYJZ-VWLOTQADSA-N 0 3 491.684 4.316 40 0 JIABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 ZINC000019817718 556384142 /nfs/dbraw/zinc/38/41/42/556384142.db2.gz DBMUYDYTEFGMTE-XMMPIXPASA-N 0 3 498.539 4.338 40 0 JIABHN CCOC[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240630 569883133 /nfs/dbraw/zinc/88/31/33/569883133.db2.gz IFXFCJYVWYTJQT-GBESFXJTSA-N 0 3 458.805 4.024 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665279 569883548 /nfs/dbraw/zinc/88/35/48/569883548.db2.gz KVMGRNUONWAVAG-LQWHRVPQSA-N 0 3 471.406 4.155 40 0 JIABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000224824338 569959252 /nfs/dbraw/zinc/95/92/52/569959252.db2.gz IJEMFHZEOBTMCX-KRWDZBQOSA-N 0 3 498.476 4.450 40 0 JIABHN Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224826708 569959398 /nfs/dbraw/zinc/95/93/98/569959398.db2.gz QJQVQMRPBBDRKW-UHFFFAOYSA-N 0 3 483.678 4.476 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000224844713 569960026 /nfs/dbraw/zinc/96/00/26/569960026.db2.gz BCUOZFVBNDUGGS-DEOSSOPVSA-N 0 3 471.667 4.150 40 0 JIABHN Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1C ZINC000224847069 569960225 /nfs/dbraw/zinc/96/02/25/569960225.db2.gz NNAMBMCRKPHRJU-UHFFFAOYSA-N 0 3 471.667 4.152 40 0 JIABHN COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NC(C)=O ZINC000225313523 569989843 /nfs/dbraw/zinc/98/98/43/569989843.db2.gz SKRCEPQVUZRCQM-RPBOFIJWSA-N 0 3 484.585 4.411 40 0 JIABHN O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 ZINC000225585792 570007628 /nfs/dbraw/zinc/00/76/28/570007628.db2.gz LCBLCPKQRWJKBR-DQEYMECFSA-N 0 3 486.576 4.408 40 0 JIABHN COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000225809500 570022831 /nfs/dbraw/zinc/02/28/31/570022831.db2.gz FXSZZAQHOMHGPK-BWAHOGKJSA-N 0 3 475.545 4.171 40 0 JIABHN CN(CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257214492 570112406 /nfs/dbraw/zinc/11/24/06/570112406.db2.gz CMEHMUPKYLCLOK-RDPSFJRHSA-N 0 3 476.061 4.213 40 0 JIABHN COc1ccccc1[C@@H]1CN(Cc2cccc(Oc3ncccn3)c2)C[C@]12CCCCC(=O)N2 ZINC000257225300 570115716 /nfs/dbraw/zinc/11/57/16/570115716.db2.gz FFRHDLSITDCOPH-WNCULLNHSA-N 0 3 458.562 4.306 40 0 JIABHN COc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C ZINC000257234129 570118316 /nfs/dbraw/zinc/11/83/16/570118316.db2.gz GSGXCBFMTCPJLO-JOCHJYFZSA-N 0 3 460.626 4.054 40 0 JIABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCCCC3)CCOCC2)cc1 ZINC000257258422 570125669 /nfs/dbraw/zinc/12/56/69/570125669.db2.gz KTTXBWRRMRCJSL-UHFFFAOYSA-N 0 3 454.586 4.443 40 0 JIABHN Cc1cncc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257300198 570138447 /nfs/dbraw/zinc/13/84/47/570138447.db2.gz RTIIDXPUWJSOLN-MHZLTWQESA-N 0 3 485.072 4.177 40 0 JIABHN COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 ZINC000257300206 570138514 /nfs/dbraw/zinc/13/85/14/570138514.db2.gz RTIVTXAMDZAZAV-VWLOTQADSA-N 0 3 464.650 4.394 40 0 JIABHN OCCCN(Cc1ccc(OCCF)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000257320326 570144508 /nfs/dbraw/zinc/14/45/08/570144508.db2.gz VWGWRIDUXFPECC-QFIPXVFZSA-N 0 3 450.554 4.388 40 0 JIABHN O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 ZINC000260833414 570159650 /nfs/dbraw/zinc/15/96/50/570159650.db2.gz WHTYJKWNJJTIGF-LSYYVWMOSA-N 0 3 483.612 4.052 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)n1 ZINC000329059676 570183328 /nfs/dbraw/zinc/18/33/28/570183328.db2.gz WJCLWILSAXUSCS-UHFFFAOYSA-N 0 3 451.880 4.257 40 0 JIABHN COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCCN(C2)CCc2c3ccccc3[nH]c21 ZINC000005615917 523843561 /nfs/dbraw/zinc/84/35/61/523843561.db2.gz PIFNLEHBGRNRKU-WHLCRQNOSA-N 0 3 461.606 4.360 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000016781315 526744212 /nfs/dbraw/zinc/74/42/12/526744212.db2.gz XKQJYGVIZYKNMS-UHFFFAOYSA-N 0 3 490.069 4.431 40 0 JIABHN COc1ccc(CCN2C(=O)C(CC(=O)Nc3ccc(F)c(F)c3)n3c4ccccc4nc32)cc1 ZINC000019962223 555573749 /nfs/dbraw/zinc/57/37/49/555573749.db2.gz IQNGLYLCDRZLNC-QHCPKHFHSA-N 0 3 476.483 4.482 40 0 JIABHN Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc12 ZINC000020079488 555628903 /nfs/dbraw/zinc/62/89/03/555628903.db2.gz WLWDVMJDJOAVKL-SANMLTNESA-N 0 3 489.668 4.286 40 0 JIABHN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010329856 555687128 /nfs/dbraw/zinc/68/71/28/555687128.db2.gz 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ZINC000013069450 556266066 /nfs/dbraw/zinc/26/60/66/556266066.db2.gz YXJPCDWYTDRVLD-NYJQUMRFSA-N 0 3 457.640 4.115 40 0 JIABHN Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1C ZINC000019234200 556336381 /nfs/dbraw/zinc/33/63/81/556336381.db2.gz HRDCBAJLZPHFQN-AREMUKBSSA-N 0 3 489.668 4.286 40 0 JIABHN CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000019499611 556349464 /nfs/dbraw/zinc/34/94/64/556349464.db2.gz YILSZGMDDUOHDU-DEOSSOPVSA-N 0 3 477.657 4.008 40 0 JIABHN C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc43)o2)c1 ZINC000095493439 569725290 /nfs/dbraw/zinc/72/52/90/569725290.db2.gz QGSUJFJNIKHZDK-ZDUSSCGKSA-N 0 3 495.465 4.053 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(OC)c3OC)[C@H]2C1=O ZINC000101025739 569779967 /nfs/dbraw/zinc/77/99/67/569779967.db2.gz VANPQKMLYDGWDM-CUYJMHBOSA-N 0 3 474.513 4.154 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101059524 569780646 /nfs/dbraw/zinc/78/06/46/569780646.db2.gz HGXSYGKIRWSKDW-VJBWXMMDSA-N 0 3 464.905 4.414 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101059524 569780647 /nfs/dbraw/zinc/78/06/47/569780647.db2.gz HGXSYGKIRWSKDW-VJBWXMMDSA-N 0 3 464.905 4.414 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000101129994 569784002 /nfs/dbraw/zinc/78/40/02/569784002.db2.gz NMRMDEFPEGIYCU-ZLNRFVROSA-N 0 3 474.538 4.246 40 0 JIABHN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2cccc(C)c2)CC1 ZINC000039756055 569811499 /nfs/dbraw/zinc/81/14/99/569811499.db2.gz PZBYVYFOUIYKCM-UHFFFAOYSA-N 0 3 485.650 4.029 40 0 JIABHN CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218669148 569883531 /nfs/dbraw/zinc/88/35/31/569883531.db2.gz GMTRVODRYXTSLQ-MZKRTTBSSA-N 0 3 465.015 4.064 40 0 JIABHN Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224826766 569959404 /nfs/dbraw/zinc/95/94/04/569959404.db2.gz 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CC1(C(=O)N2C[C@@H](c3cccc(F)c3)[C@]3(C2)CCCC(=O)N3)CCN(Cc2ccccc2)CC1 ZINC000257272023 570130295 /nfs/dbraw/zinc/13/02/95/570130295.db2.gz NATXHWAOZJDHKW-RBJSKKJNSA-N 0 3 463.597 4.093 40 0 JIABHN CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@]3(C2)CCCC(=O)N3)CCN(Cc2ccccc2)CC1 ZINC000257280058 570132673 /nfs/dbraw/zinc/13/26/73/570132673.db2.gz OJGYEWQQSKOILW-RBJSKKJNSA-N 0 3 463.597 4.093 40 0 JIABHN C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@@H]1CCC[C@@H](O)[C@@H]2O ZINC000257282130 570133241 /nfs/dbraw/zinc/13/32/41/570133241.db2.gz OSKSGNDXVXQTKA-QLTWPUIQSA-N 0 3 478.633 4.029 40 0 JIABHN COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc3nc(C)[nH]c3c2)c1 ZINC000257295162 570136941 /nfs/dbraw/zinc/13/69/41/570136941.db2.gz QXFZEZPGOUPTIU-DPZBCOQUSA-N 0 3 475.593 4.083 40 0 JIABHN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 ZINC000257300050 570138530 /nfs/dbraw/zinc/13/85/30/570138530.db2.gz RSRKJLSUXBSJTG-CZYKHXBRSA-N 0 3 450.595 4.358 40 0 JIABHN Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c(C)c1 ZINC000257312618 570142271 /nfs/dbraw/zinc/14/22/71/570142271.db2.gz UOUPWJPLOXHIBL-UHFFFAOYSA-N 0 3 466.622 4.101 40 0 JIABHN COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)on3)C2)c1 ZINC000257321487 570144849 /nfs/dbraw/zinc/14/48/49/570144849.db2.gz WBWYTNLIWOWYEU-DEOSSOPVSA-N 0 3 488.632 4.457 40 0 JIABHN CN(C)CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065440 570183530 /nfs/dbraw/zinc/18/35/30/570183530.db2.gz XRQDZXVIQZUHLP-UHFFFAOYSA-N 0 3 469.870 4.396 40 0 JIABHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020636854 195191820 /nfs/dbraw/zinc/19/18/20/195191820.db2.gz QCJSNZGQLVIIDL-UIOOFZCWSA-N 0 3 483.568 4.030 40 0 JIABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000057773519 195359980 /nfs/dbraw/zinc/35/99/80/195359980.db2.gz VGIJWLHFZNLOAY-ZEQRLZLVSA-N 0 3 469.589 4.494 40 0 JIABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000057773519 195359982 /nfs/dbraw/zinc/35/99/82/195359982.db2.gz VGIJWLHFZNLOAY-ZEQRLZLVSA-N 0 3 469.589 4.494 40 0 JIABHN CN1CCC(O)(Cn2nc(-c3cccnc3)c3ccc(NC(=O)Nc4ccccc4)cc32)CC1 ZINC000057775051 195360463 /nfs/dbraw/zinc/36/04/63/195360463.db2.gz DYCLEMJDTUFGSV-UHFFFAOYSA-N 0 3 456.550 4.199 40 0 JIABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 ZINC000006196628 521283422 /nfs/dbraw/zinc/28/34/22/521283422.db2.gz HNQSIUBLOULILU-FQEVSTJZSA-N 0 3 478.662 4.460 40 0 JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000000880648 553817507 /nfs/dbraw/zinc/81/75/07/553817507.db2.gz AOIDKHWQJHOFMV-UHFFFAOYSA-N 0 3 452.624 4.304 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000008741703 554644374 /nfs/dbraw/zinc/64/43/74/554644374.db2.gz GCEGBVWWMQCHPV-VSKRKVRLSA-N 0 3 462.527 4.284 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 ZINC000008763819 554664183 /nfs/dbraw/zinc/66/41/83/554664183.db2.gz NKEZYWTWEOVIMM-ZLNRFVROSA-N 0 3 492.915 4.186 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 ZINC000009346438 555113283 /nfs/dbraw/zinc/11/32/83/555113283.db2.gz FKTACQKFCWTYRG-NXCFDTQHSA-N 0 3 488.540 4.326 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(OC)c3OC)[C@@H]2C1=O ZINC000013750243 555608889 /nfs/dbraw/zinc/60/88/89/555608889.db2.gz VANPQKMLYDGWDM-LSQMVHIFSA-N 0 3 474.513 4.154 40 0 JIABHN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000024277684 556128231 /nfs/dbraw/zinc/12/82/31/556128231.db2.gz PLGWPEODHMPZMW-UHFFFAOYSA-N 0 3 469.651 4.086 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000018211069 556311224 /nfs/dbraw/zinc/31/12/24/556311224.db2.gz OGAOLOLMINWSED-VABKMULXSA-N 0 3 460.461 4.054 40 0 JIABHN CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019522951 556350800 /nfs/dbraw/zinc/35/08/00/556350800.db2.gz TXIZMKYJYQAQEO-SANMLTNESA-N 0 3 489.668 4.232 40 0 JIABHN Cc1cccc(C)c1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000008431539 562939237 /nfs/dbraw/zinc/93/92/37/562939237.db2.gz UYKSSYHDCAPTGG-HSZRJFAPSA-N 0 3 472.585 4.205 40 0 JIABHN O=C1[C@H]2[C@H]3CCCCN3[C@]3(c4ccccc4N(Cc4ccc(F)cc4)C3=O)[C@@H]2C(=O)N1c1ccccc1 ZINC000033821722 569635629 /nfs/dbraw/zinc/63/56/29/569635629.db2.gz XBBKJXQYCRFCCP-NHICWYPXSA-N 0 3 495.554 4.242 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100894350 569774589 /nfs/dbraw/zinc/77/45/89/569774589.db2.gz HUIYPMWXPZQSQU-VABKMULXSA-N 0 3 464.905 4.408 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101087626 569782062 /nfs/dbraw/zinc/78/20/62/569782062.db2.gz YNRQTQJLUDNUCN-VABKMULXSA-N 0 3 464.905 4.408 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000101210019 569787156 /nfs/dbraw/zinc/78/71/56/569787156.db2.gz GDFNDKPKSZGTAM-FKBYEOEOSA-N 0 3 468.868 4.244 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102709739 569816854 /nfs/dbraw/zinc/81/68/54/569816854.db2.gz LMTGYTVVQHRCGZ-BHIFYINESA-N 0 3 495.329 4.214 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665349 569883516 /nfs/dbraw/zinc/88/35/16/569883516.db2.gz KVMGRNUONWAVAG-LVCYWYKZSA-N 0 3 471.406 4.155 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218665511 569883523 /nfs/dbraw/zinc/88/35/23/569883523.db2.gz KVMGRNUONWAVAG-BBTUJRGHSA-N 0 3 471.406 4.155 40 0 JIABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278929 569905981 /nfs/dbraw/zinc/90/59/81/569905981.db2.gz WCRZICWLHTVREZ-NHCUHLMSSA-N 0 3 470.440 4.169 40 0 JIABHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000224824700 569959336 /nfs/dbraw/zinc/95/93/36/569959336.db2.gz HMYYAEYVSRSISW-UHFFFAOYSA-N 0 3 490.069 4.431 40 0 JIABHN Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000224824649 569959342 /nfs/dbraw/zinc/95/93/42/569959342.db2.gz VPIXCRMTWAZUDU-UHFFFAOYSA-N 0 3 483.678 4.476 40 0 JIABHN CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1NC(=O)C(C)C ZINC000224853128 569960347 /nfs/dbraw/zinc/96/03/47/569960347.db2.gz UYLMFHJVIWURSH-UHFFFAOYSA-N 0 3 475.680 4.467 40 0 JIABHN O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1F ZINC000225607367 570008965 /nfs/dbraw/zinc/00/89/65/570008965.db2.gz JSJDFJAIWOBADT-DQEYMECFSA-N 0 3 486.576 4.408 40 0 JIABHN CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225749585 570019891 /nfs/dbraw/zinc/01/98/91/570019891.db2.gz BVKGURHAHKSQMK-FQEVSTJZSA-N 0 3 473.664 4.044 40 0 JIABHN CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1Cl ZINC000225773414 570020923 /nfs/dbraw/zinc/02/09/23/570020923.db2.gz ZJESOEYLHDLFAL-UHFFFAOYSA-N 0 3 462.015 4.476 40 0 JIABHN Cc1cc(C(=O)N2CCC[C@@H](Cc3cccc4n[nH]cc43)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257216183 570113109 /nfs/dbraw/zinc/11/31/09/570113109.db2.gz CTMISUFPMQFEJX-HXUWFJFHSA-N 0 3 460.626 4.130 40 0 JIABHN COCCOc1cc(CN(CCOC)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC ZINC000257222017 570114761 /nfs/dbraw/zinc/11/47/61/570114761.db2.gz DROFEBGLNNSBJV-HSZRJFAPSA-N 0 3 492.616 4.338 40 0 JIABHN CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N ZINC000257238429 570119610 /nfs/dbraw/zinc/11/96/10/570119610.db2.gz HKZBNGNNALIKLV-NRFANRHFSA-N 0 3 477.634 4.201 40 0 JIABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H]2[C@@H](Cc3ccc(Cl)cc3)CC[C@@H]2C1 ZINC000257238272 570119649 /nfs/dbraw/zinc/11/96/49/570119649.db2.gz HKGCLJAEWWFVLA-YOSAUDMPSA-N 0 3 470.013 4.124 40 0 JIABHN O=C1O[C@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1 ZINC000257253763 570124378 /nfs/dbraw/zinc/12/43/78/570124378.db2.gz KAEYCKGIZYEPCR-VWLOTQADSA-N 0 3 455.986 4.416 40 0 JIABHN Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCNC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000257276364 570131541 /nfs/dbraw/zinc/13/15/41/570131541.db2.gz NTJLFGKLXPWPNL-QFIPXVFZSA-N 0 3 471.527 4.152 40 0 JIABHN CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257302923 570139365 /nfs/dbraw/zinc/13/93/65/570139365.db2.gz SFACLBQSYTYCCZ-HXUWFJFHSA-N 0 3 453.546 4.064 40 0 JIABHN Cc1nc2ccc(NC(=O)CN3CCC[C@@]4(CN(c5ccc(Cl)cc5)C(=O)O4)CC3)cc2[nH]1 ZINC000257316465 570143491 /nfs/dbraw/zinc/14/34/91/570143491.db2.gz VFSRMLICQWBIFJ-DEOSSOPVSA-N 0 3 467.957 4.345 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)CC[C@@H]3O[C@H]21 ZINC000257322590 570145182 /nfs/dbraw/zinc/14/51/82/570145182.db2.gz WGPOVVMSFNICHC-FNFLUXIASA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)CC[C@@H]3O[C@H]21 ZINC000257322590 570145183 /nfs/dbraw/zinc/14/51/83/570145183.db2.gz WGPOVVMSFNICHC-FNFLUXIASA-N 0 3 494.632 4.465 40 0 JIABHN COc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000329062300 570183396 /nfs/dbraw/zinc/18/33/96/570183396.db2.gz WWLTVABNTVYWPK-UHFFFAOYSA-N 0 3 481.906 4.265 40 0 JIABHN COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(OC)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000030883326 291524215 /nfs/dbraw/zinc/52/42/15/291524215.db2.gz MYVFZKLIBIYXPG-GNKBHMEESA-N 0 3 482.669 4.406 40 0 biogenic,in-vitro JIABHN O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 ZINC000000999584 553898546 /nfs/dbraw/zinc/89/85/46/553898546.db2.gz GPLHYXPUZDDDEK-JYJNAYRXSA-N 0 3 453.896 4.117 40 0 JIABHN CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000009345223 555110892 /nfs/dbraw/zinc/11/08/92/555110892.db2.gz UFYYXMOISBUMNI-PLXFJCCSSA-N 0 3 488.540 4.326 40 0 JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 ZINC000009345223 555110894 /nfs/dbraw/zinc/11/08/94/555110894.db2.gz UFYYXMOISBUMNI-PLXFJCCSSA-N 0 3 488.540 4.326 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3ON2c2ccccc2)ccc1O ZINC000011582446 555788252 /nfs/dbraw/zinc/78/82/52/555788252.db2.gz CKZAHMJDNFJSRR-FKBYEOEOSA-N 0 3 484.430 4.471 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000011666678 555797197 /nfs/dbraw/zinc/79/71/97/555797197.db2.gz NMRMDEFPEGIYCU-VJBWXMMDSA-N 0 3 474.538 4.246 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1F ZINC000022107832 555874667 /nfs/dbraw/zinc/87/46/67/555874667.db2.gz OYQGIAONSPAHGD-UHFFFAOYSA-N 0 3 465.554 4.271 40 0 JIABHN CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929155 555981172 /nfs/dbraw/zinc/98/11/72/555981172.db2.gz XSUQSPYCRAIBMP-AREMUKBSSA-N 0 3 460.626 4.160 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929275 555981291 /nfs/dbraw/zinc/98/12/91/555981291.db2.gz AVMLMGLJXXGGEX-DEOSSOPVSA-N 0 3 452.553 4.039 40 0 JIABHN Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929774 555982379 /nfs/dbraw/zinc/98/23/79/555982379.db2.gz AIKBCCDJUQLJKQ-QFIPXVFZSA-N 0 3 457.047 4.476 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000017779216 556266228 /nfs/dbraw/zinc/26/62/28/556266228.db2.gz DKVYRRTUBAJEII-FSSWDIPSSA-N 0 3 450.878 4.105 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018088102 556285833 /nfs/dbraw/zinc/28/58/33/556285833.db2.gz JMFMTIDPAFEIIF-FSSWDIPSSA-N 0 3 495.329 4.214 40 0 JIABHN CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@H]2C(C)C)CC1 ZINC000030883375 556386997 /nfs/dbraw/zinc/38/69/97/556386997.db2.gz XJPRCUWZXRDWKK-FUDKSRODSA-N 0 3 454.590 4.437 40 0 biogenic,in-vitro JIABHN COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 ZINC000096113449 560061348 /nfs/dbraw/zinc/06/13/48/560061348.db2.gz IYXZFQDWGWNTKQ-IFMALSPDSA-N 0 3 491.554 4.137 40 0 biogenic,in-vitro JIABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)NCc3ccccc3)cc2c1 ZINC000008586248 562940893 /nfs/dbraw/zinc/94/08/93/562940893.db2.gz SQNYOHXXSNGYKZ-HSZRJFAPSA-N 0 3 462.594 4.123 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000095396966 569723125 /nfs/dbraw/zinc/72/31/25/569723125.db2.gz GCEGBVWWMQCHPV-BDTNDASRSA-N 0 3 462.527 4.284 40 0 JIABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000101026103 569779975 /nfs/dbraw/zinc/77/99/75/569779975.db2.gz NQPPPVRLHXBNOG-DSITVLBTSA-N 0 3 474.513 4.241 40 0 JIABHN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c(OC)c1 ZINC000224798129 569958087 /nfs/dbraw/zinc/95/80/87/569958087.db2.gz CLNVLGAQBUFJKG-ZEQRLZLVSA-N 0 3 457.559 4.462 40 0 JIABHN Cc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000224808369 569958493 /nfs/dbraw/zinc/95/84/93/569958493.db2.gz WLMQXCXSKQUZEA-UHFFFAOYSA-N 0 3 491.657 4.493 40 0 JIABHN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224826951 569959378 /nfs/dbraw/zinc/95/93/78/569959378.db2.gz WUJKPWGGKYMDDD-UHFFFAOYSA-N 0 3 499.677 4.176 40 0 JIABHN CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1 ZINC000224841252 569959912 /nfs/dbraw/zinc/95/99/12/569959912.db2.gz ZKMKOQNPBGRDJC-UHFFFAOYSA-N 0 3 478.058 4.189 40 0 JIABHN C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O ZINC000224843526 569959991 /nfs/dbraw/zinc/95/99/91/569959991.db2.gz CPCHSIFKOBZPGD-KRWDZBQOSA-N 0 3 498.476 4.450 40 0 JIABHN Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl ZINC000224843885 569959995 /nfs/dbraw/zinc/95/99/95/569959995.db2.gz UVVBGLRTAYKAQE-IBGZPJMESA-N 0 3 478.058 4.105 40 0 JIABHN CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000242498491 570053837 /nfs/dbraw/zinc/05/38/37/570053837.db2.gz HIAINZJTIBWGDO-DBXWQHBBSA-N 0 3 471.406 4.155 40 0 JIABHN CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 ZINC000257207452 570110185 /nfs/dbraw/zinc/11/01/85/570110185.db2.gz BHUMJVINJLPXRP-URXFXBBRSA-N 0 3 476.061 4.070 40 0 JIABHN Cc1ccc(Nc2nccc(C3CCC(CNC(=O)[C@H](N)Cc4ccc(F)cc4)CC3)n2)nc1 ZINC000257219974 570114025 /nfs/dbraw/zinc/11/40/25/570114025.db2.gz DJALPQAPMPPBCL-QETWGEEDSA-N 0 3 462.573 4.023 40 0 JIABHN CCc1nccn1CCCOc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC ZINC000257239058 570119893 /nfs/dbraw/zinc/11/98/93/570119893.db2.gz HNTPLHZVVATSFW-UHFFFAOYSA-N 0 3 497.611 4.468 40 0 JIABHN Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257259080 570125961 /nfs/dbraw/zinc/12/59/61/570125961.db2.gz KWTITHZNCBROID-QFIPXVFZSA-N 0 3 453.590 4.035 40 0 JIABHN Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCNC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000257276363 570131416 /nfs/dbraw/zinc/13/14/16/570131416.db2.gz NTJLFGKLXPWPNL-JOCHJYFZSA-N 0 3 471.527 4.152 40 0 JIABHN Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl ZINC000257289347 570135414 /nfs/dbraw/zinc/13/54/14/570135414.db2.gz PYFXHMKSUZJHTH-HHHXNRCGSA-N 0 3 489.056 4.074 40 0 JIABHN CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882959 291521468 /nfs/dbraw/zinc/52/14/68/291521468.db2.gz XILTUSSPYZQMLW-HJOGWXRNSA-N 0 3 473.625 4.141 40 0 biogenic,in-vitro JIABHN CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000001926030 194155702 /nfs/dbraw/zinc/15/57/02/194155702.db2.gz CEIJKNZASAPSRR-UHFFFAOYSA-N 0 3 487.350 4.306 40 0 JIABHN CCN1CCN(c2ccc(NCc3cc4c(ccc(OC)c4Br)[nH]c3=O)cc2)CC1 ZINC000057719615 195358362 /nfs/dbraw/zinc/35/83/62/195358362.db2.gz UNYPARYOYCIJBR-UHFFFAOYSA-N 0 3 471.399 4.053 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4C)[C@@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000008741702 554644354 /nfs/dbraw/zinc/64/43/54/554644354.db2.gz GCEGBVWWMQCHPV-FSSWDIPSSA-N 0 3 462.527 4.284 40 0 JIABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(NC(C)=O)cc3)[C@@H]2C1=O ZINC000013804407 555622535 /nfs/dbraw/zinc/62/25/35/555622535.db2.gz VFKHRZXLQGMXTJ-SDHOMARFSA-N 0 3 471.513 4.095 40 0 JIABHN Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000010111599 555622833 /nfs/dbraw/zinc/62/28/33/555622833.db2.gz SEWAZFOELIAMKS-UHFFFAOYSA-N 0 3 486.037 4.335 40 0 JIABHN Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc12 ZINC000020079485 555628896 /nfs/dbraw/zinc/62/88/96/555628896.db2.gz WLWDVMJDJOAVKL-AREMUKBSSA-N 0 3 489.668 4.286 40 0 JIABHN COc1cc(CN2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC ZINC000020228312 555718605 /nfs/dbraw/zinc/71/86/05/555718605.db2.gz GPZAGPUOXJFEME-XMMPIXPASA-N 0 3 466.622 4.406 40 0 JIABHN CCOC(=O)c1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000022108358 555875303 /nfs/dbraw/zinc/87/53/03/555875303.db2.gz ZFIQROPDQQGQNG-UHFFFAOYSA-N 0 3 463.563 4.371 40 0 JIABHN COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022109317 555876231 /nfs/dbraw/zinc/87/62/31/555876231.db2.gz IFZJBSBQSGOJOB-UHFFFAOYSA-N 0 3 468.410 4.377 40 0 JIABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccco3)[C@H]2C1=O ZINC000012017522 555885360 /nfs/dbraw/zinc/88/53/60/555885360.db2.gz QAFGMPZFOYDIMG-QYZOEREBSA-N 0 3 486.933 4.449 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018029616 556278010 /nfs/dbraw/zinc/27/80/10/556278010.db2.gz TVAZPMIFQMFVAP-FKBYEOEOSA-N 0 3 450.878 4.105 40 0 JIABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000018084304 556285157 /nfs/dbraw/zinc/28/51/57/556285157.db2.gz CKVGSLAKNHETNL-SGNDLWITSA-N 0 3 494.931 4.417 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000018102734 556288086 /nfs/dbraw/zinc/28/80/86/556288086.db2.gz PUYIJNAEWMWCFW-HFMPRLQTSA-N 0 3 494.931 4.417 40 0 JIABHN CN(C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 ZINC000008635716 569592421 /nfs/dbraw/zinc/59/24/21/569592421.db2.gz RVCYOAZGVIBKIT-STWLZBDKSA-N 0 3 460.651 4.006 40 0 biogenic,in-vitro JIABHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 ZINC000101245019 569788104 /nfs/dbraw/zinc/78/81/04/569788104.db2.gz UFYYXMOISBUMNI-FXSPECFOSA-N 0 3 488.540 4.326 40 0 JIABHN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039761711 569811599 /nfs/dbraw/zinc/81/15/99/569811599.db2.gz VVWHZHDIZLORNI-UHFFFAOYSA-N 0 3 467.566 4.477 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102762025 569822341 /nfs/dbraw/zinc/82/23/41/569822341.db2.gz GDFNDKPKSZGTAM-BHIFYINESA-N 0 3 468.868 4.244 40 0 JIABHN COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102765938 569822802 /nfs/dbraw/zinc/82/28/02/569822802.db2.gz CKVGSLAKNHETNL-TZRRMPRUSA-N 0 3 494.931 4.417 40 0 JIABHN CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218664351 569883498 /nfs/dbraw/zinc/88/34/98/569883498.db2.gz HIAINZJTIBWGDO-LVCYWYKZSA-N 0 3 471.406 4.155 40 0 JIABHN Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000223219970 569903883 /nfs/dbraw/zinc/90/38/83/569903883.db2.gz SAOSSGSLINLCRF-BWAHOGKJSA-N 0 3 459.546 4.471 40 0 JIABHN O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 ZINC000224809890 569958552 /nfs/dbraw/zinc/95/85/52/569958552.db2.gz OQEZQCMOJGABAL-UHFFFAOYSA-N 0 3 495.620 4.323 40 0 JIABHN CN(c1ccccc1C(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000224820195 569959162 /nfs/dbraw/zinc/95/91/62/569959162.db2.gz OVVKDOBBJNTTAK-UHFFFAOYSA-N 0 3 477.630 4.428 40 0 JIABHN Cc1ccc(C)c(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 ZINC000224827971 569959456 /nfs/dbraw/zinc/95/94/56/569959456.db2.gz KIMCTFNRICJBBA-UHFFFAOYSA-N 0 3 471.667 4.152 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000224846088 569960121 /nfs/dbraw/zinc/96/01/21/569960121.db2.gz AKWLLHDKEAVAMP-QHCPKHFHSA-N 0 3 496.048 4.326 40 0 JIABHN O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 ZINC000225524020 570002365 /nfs/dbraw/zinc/00/23/65/570002365.db2.gz FDTFSFVMXKUKMD-DQEYMECFSA-N 0 3 468.586 4.269 40 0 JIABHN O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 ZINC000225585874 570007677 /nfs/dbraw/zinc/00/76/77/570007677.db2.gz LCBLCPKQRWJKBR-JWQCQUIFSA-N 0 3 486.576 4.408 40 0 JIABHN Cn1ccnc1COc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 ZINC000257203035 570108858 /nfs/dbraw/zinc/10/88/58/570108858.db2.gz AOIXWUKLDYWKSI-XMMPIXPASA-N 0 3 498.627 4.353 40 0 JIABHN CC(=O)N(c1ccccc1)[C@H]1COC2(C1)CCN(Cc1cccc(Oc3ncccn3)c1)CC2 ZINC000257246013 570121828 /nfs/dbraw/zinc/12/18/28/570121828.db2.gz ISBKOWKZHJVJIR-XMMPIXPASA-N 0 3 458.562 4.446 40 0 JIABHN COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H]2[C@@H](Cc3ccccc3Cl)CC[C@@H]2C1 ZINC000257249216 570122892 /nfs/dbraw/zinc/12/28/92/570122892.db2.gz JHHYSOWBLWWZPX-KKLQWCBXSA-N 0 3 470.013 4.124 40 0 JIABHN CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 ZINC000257310114 570141442 /nfs/dbraw/zinc/14/14/42/570141442.db2.gz UDTHJZRIOKHAGB-IBGZPJMESA-N 0 3 466.973 4.015 40 0 JIABHN CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257333228 570148528 /nfs/dbraw/zinc/14/85/28/570148528.db2.gz YASVONYABNSKOO-QHCPKHFHSA-N 0 3 467.573 4.340 40 0 JIABHN CCN([C@@H]1CCOC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O ZINC000257342474 570151090 /nfs/dbraw/zinc/15/10/90/570151090.db2.gz ZOUFQSZDMDOEGO-JOCHJYFZSA-N 0 3 458.624 4.274 40 0 JIABHN CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 ZINC000001336029 194095245 /nfs/dbraw/zinc/09/52/45/194095245.db2.gz MOPIUCRRIJJCJH-NRFANRHFSA-N 0 3 496.995 4.471 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C2=O)cc1 ZINC000004110955 194379466 /nfs/dbraw/zinc/37/94/66/194379466.db2.gz HNJRRLPWIAKGJM-HBMCJLEFSA-N 0 3 466.877 4.161 40 0 JIABHN CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccn2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171645 519281860 /nfs/dbraw/zinc/28/18/60/519281860.db2.gz NESMWUPVJLALRS-DQEYMECFSA-N 0 3 453.590 4.398 40 0 biogenic,in-vitro JIABHN COc1ccc(S(=O)(=O)N(CCNCc2ccc(C)cc2)c2ccc(F)cc2)cc1OC ZINC000016292416 525014088 /nfs/dbraw/zinc/01/40/88/525014088.db2.gz UMFJNCYPMXMCSF-UHFFFAOYSA-N 0 3 458.555 4.136 40 0 JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000000880628 553817432 /nfs/dbraw/zinc/81/74/32/553817432.db2.gz MVQQBHODTSAWTE-UHFFFAOYSA-N 0 3 452.624 4.304 40 0 JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 ZINC000000880704 553817486 /nfs/dbraw/zinc/81/74/86/553817486.db2.gz UFITWRYJEQEYDP-UHFFFAOYSA-N 0 3 468.623 4.086 40 0 JIABHN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063606 554881402 /nfs/dbraw/zinc/88/14/02/554881402.db2.gz IYOGHMBLOSPMJT-UHFFFAOYSA-N 0 3 467.566 4.477 40 0 JIABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000011024095 555753948 /nfs/dbraw/zinc/75/39/48/555753948.db2.gz OGAOLOLMINWSED-ZRBLBEILSA-N 0 3 460.461 4.054 40 0 JIABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108102 555874994 /nfs/dbraw/zinc/87/49/94/555874994.db2.gz DAXAUNWEVUCPMP-UHFFFAOYSA-N 0 3 453.593 4.193 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000017780387 556266614 /nfs/dbraw/zinc/26/66/14/556266614.db2.gz IDSGBPNADCNRLW-DPLHUUCSSA-N 0 3 494.931 4.417 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000018008083 556275859 /nfs/dbraw/zinc/27/58/59/556275859.db2.gz QBDDFGGAIVCOHJ-VJBWXMMDSA-N 0 3 464.905 4.408 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000018068445 556283487 /nfs/dbraw/zinc/28/34/87/556283487.db2.gz ANRGEERIOCQUEH-FIXSFTCYSA-N 0 3 494.931 4.417 40 0 JIABHN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000019568080 556354848 /nfs/dbraw/zinc/35/48/48/556354848.db2.gz QWLRUHDXDBWVCB-AREMUKBSSA-N 0 3 489.668 4.286 40 0 JIABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 ZINC000032125318 556429556 /nfs/dbraw/zinc/42/95/56/556429556.db2.gz HIKIJVFYQLHEAZ-UHFFFAOYSA-N 0 3 481.847 4.371 40 0 JIABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2)CC1 ZINC000032125381 556429616 /nfs/dbraw/zinc/42/96/16/556429616.db2.gz VRAUBKSUTNOFRF-UHFFFAOYSA-N 0 3 467.422 4.271 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000101129991 569784076 /nfs/dbraw/zinc/78/40/76/569784076.db2.gz NMRMDEFPEGIYCU-VABKMULXSA-N 0 3 474.538 4.246 40 0 JIABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039768450 569811844 /nfs/dbraw/zinc/81/18/44/569811844.db2.gz FESKVHCXWGRKFD-UHFFFAOYSA-N 0 3 479.602 4.347 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102724336 569817472 /nfs/dbraw/zinc/81/74/72/569817472.db2.gz MCLUSCOJDLOQOY-BHIFYINESA-N 0 3 450.878 4.105 40 0 JIABHN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 ZINC000218669089 569883511 /nfs/dbraw/zinc/88/35/11/569883511.db2.gz GMTRVODRYXTSLQ-VIZSFHNOSA-N 0 3 465.015 4.064 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C ZINC000225263009 569986761 /nfs/dbraw/zinc/98/67/61/569986761.db2.gz HWIFUYWXJLWPLS-CLJLJLNGSA-N 0 3 498.612 4.338 40 0 JIABHN Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000225755044 570020338 /nfs/dbraw/zinc/02/03/38/570020338.db2.gz YUOHRWSKEGKJAH-BWAHOGKJSA-N 0 3 459.546 4.471 40 0 JIABHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)CC1 ZINC000225773706 570021037 /nfs/dbraw/zinc/02/10/37/570021037.db2.gz XZVWHEYBJFWQAX-UHFFFAOYSA-N 0 3 466.651 4.272 40 0 JIABHN COc1ncccc1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 ZINC000257244294 570121311 /nfs/dbraw/zinc/12/13/11/570121311.db2.gz IKSGMSUBHMBNDE-UHFFFAOYSA-N 0 3 451.611 4.086 40 0 JIABHN CC(=O)N(c1ccccc1)[C@@H]1COC2(C1)CCN(Cc1cccc(Oc3ncccn3)c1)CC2 ZINC000257246012 570121886 /nfs/dbraw/zinc/12/18/86/570121886.db2.gz ISBKOWKZHJVJIR-DEOSSOPVSA-N 0 3 458.562 4.446 40 0 JIABHN O=C([C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1)N1CCC(F)(F)CC1 ZINC000257257233 570125422 /nfs/dbraw/zinc/12/54/22/570125422.db2.gz KOQXISGPLXDDGD-PUHATCMVSA-N 0 3 454.496 4.456 40 0 JIABHN C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O ZINC000257282129 570133330 /nfs/dbraw/zinc/13/33/30/570133330.db2.gz OSKSGNDXVXQTKA-NWFYCVFPSA-N 0 3 478.633 4.029 40 0 JIABHN Cc1cncc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 ZINC000257300197 570138438 /nfs/dbraw/zinc/13/84/38/570138438.db2.gz RTIIDXPUWJSOLN-HHHXNRCGSA-N 0 3 485.072 4.177 40 0 JIABHN CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 ZINC000257329889 570147482 /nfs/dbraw/zinc/14/74/82/570147482.db2.gz XLXZQPZWOARNFA-AREMUKBSSA-N 0 3 467.997 4.222 40 0 JIABHN CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1CN1CCCCC1)C[C@H]2c1ccc(F)cc1 ZINC000257329998 570147573 /nfs/dbraw/zinc/14/75/73/570147573.db2.gz XMILZRSDCVZWGO-LBNVMWSVSA-N 0 3 463.597 4.432 40 0 JIABHN COCCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257336419 570149456 /nfs/dbraw/zinc/14/94/56/570149456.db2.gz YOHVNSKGHRAYCD-BDYUSTAISA-N 0 3 480.649 4.401 40 0 JIABHN CN(C)CCNc1nc(Nc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329066654 570183713 /nfs/dbraw/zinc/18/37/13/570183713.db2.gz YDHGBVPDOYRYIH-UHFFFAOYSA-N 0 3 451.880 4.257 40 0 JIABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000057773523 195359804 /nfs/dbraw/zinc/35/98/04/195359804.db2.gz HTMLXKKCONTASJ-GOTSBHOMSA-N 0 3 455.562 4.104 40 0 JIABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000057773523 195359807 /nfs/dbraw/zinc/35/98/07/195359807.db2.gz HTMLXKKCONTASJ-GOTSBHOMSA-N 0 3 455.562 4.104 40 0 JIABHN COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@H]23)cc1 ZINC000004236495 524581699 /nfs/dbraw/zinc/58/16/99/524581699.db2.gz WCRFFSNIXOVTKP-BKKFENPESA-N 0 3 460.530 4.235 40 0 biogenic,in-vitro JIABHN CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000000880662 553817516 /nfs/dbraw/zinc/81/75/16/553817516.db2.gz JRYSHYHYXASINP-UHFFFAOYSA-N 0 3 452.624 4.304 40 0 JIABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000009082952 554888351 /nfs/dbraw/zinc/88/83/51/554888351.db2.gz MKVKUCLVLAUIQG-VSKRKVRLSA-N 0 3 480.879 4.317 40 0 JIABHN O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000020242011 555738301 /nfs/dbraw/zinc/73/83/01/555738301.db2.gz STJYCMAECUFWPQ-RUZDIDTESA-N 0 3 469.585 4.406 40 0 JIABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC ZINC000022108016 555874889 /nfs/dbraw/zinc/87/48/89/555874889.db2.gz MZRSBCHFFWDFNS-UHFFFAOYSA-N 0 3 478.416 4.104 40 0 JIABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F ZINC000022109307 555876295 /nfs/dbraw/zinc/87/62/95/555876295.db2.gz MLOXLLOLNCQKST-UHFFFAOYSA-N 0 3 465.982 4.252 40 0 JIABHN Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929279 555981241 /nfs/dbraw/zinc/98/12/41/555981241.db2.gz AVMLMGLJXXGGEX-XMMPIXPASA-N 0 3 452.553 4.039 40 0 JIABHN COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022942549 555992996 /nfs/dbraw/zinc/99/29/96/555992996.db2.gz RJSVPHNCLCYPFN-UHFFFAOYSA-N 0 3 469.807 4.112 40 0 JIABHN COc1ccccc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(O)cc3)[C@@H]2C1=O ZINC000018086538 556285946 /nfs/dbraw/zinc/28/59/46/556285946.db2.gz DJCFEGKCLWXEAB-FKBYEOEOSA-N 0 3 450.878 4.105 40 0 JIABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000018177780 556298306 /nfs/dbraw/zinc/29/83/06/556298306.db2.gz AUPQKCUGFNPISI-VABKMULXSA-N 0 3 464.905 4.414 40 0 JIABHN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)CC1C(=O)Nc1ccccc1C(F)(F)F ZINC000019819168 556387638 /nfs/dbraw/zinc/38/76/38/556387638.db2.gz BDYSHLQKJHITCT-OAHLLOKOSA-N 0 3 450.388 4.283 40 0 JIABHN CN1C[C@H](NCc2cccc(Cl)c2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113500 560061258 /nfs/dbraw/zinc/06/12/58/560061258.db2.gz ZLDYHFVBARQAEM-XMSQKQJNSA-N 0 3 463.956 4.041 40 0 biogenic,in-vitro JIABHN O=c1ccc2c([C@@H](O)C[NH2+]CCCCCCOCC(F)(F)c3ccccc3)ccc([O-])c2[nH]1 ZINC000043150941 563167934 /nfs/dbraw/zinc/16/79/34/563167934.db2.gz SFYAXIFVXBKRPK-QFIPXVFZSA-N 0 3 460.521 4.226 40 0 investigational JIABHN COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC ZINC000036499332 569776362 /nfs/dbraw/zinc/77/63/62/569776362.db2.gz DFILFLBFZIMCIO-BHSMHFIRSA-N 0 3 457.611 4.202 40 0 JIABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000101088262 569782184 /nfs/dbraw/zinc/78/21/84/569782184.db2.gz CADHDHHYHAECGR-VABKMULXSA-N 0 3 464.905 4.408 40 0 JIABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101495577 569800656 /nfs/dbraw/zinc/80/06/56/569800656.db2.gz CKZAHMJDNFJSRR-BHIFYINESA-N 0 3 484.430 4.471 40 0 JIABHN Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 ZINC000039753183 569811364 /nfs/dbraw/zinc/81/13/64/569811364.db2.gz DQPBZXDKZHVAKR-UHFFFAOYSA-N 0 3 469.651 4.410 40 0 JIABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102766225 569823011 /nfs/dbraw/zinc/82/30/11/569823011.db2.gz IDSGBPNADCNRLW-ZFGGDYGUSA-N 0 3 494.931 4.417 40 0 JIABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 ZINC000223278878 569905935 /nfs/dbraw/zinc/90/59/35/569905935.db2.gz WCRZICWLHTVREZ-LEWJYISDSA-N 0 3 470.440 4.169 40 0 JIABHN CSc1ccc(S(=O)(=O)[N-]c2ccc(OC3CC[NH+](C)CC3)cc2)cc1NC(=O)C(C)C ZINC000223361220 569908736 /nfs/dbraw/zinc/90/87/36/569908736.db2.gz HJEOGXIMJPTQAP-UHFFFAOYSA-N 0 3 477.652 4.277 40 0 JIABHN O=c1sc2cc(S(=O)(=O)NCc3ccccc3CN3CCCC3)ccc2n1Cc1ccccc1 ZINC000224805457 569958359 /nfs/dbraw/zinc/95/83/59/569958359.db2.gz ZBSKDZWOPNAHMX-UHFFFAOYSA-N 0 3 493.654 4.186 40 0 JIABHN CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000224832785 569959559 /nfs/dbraw/zinc/95/95/59/569959559.db2.gz RZAFAOPARCBONM-QHCPKHFHSA-N 0 3 478.058 4.187 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225208125 569982525 /nfs/dbraw/zinc/98/25/25/569982525.db2.gz AXQAFIDDGQYMCG-JWQCQUIFSA-N 0 3 484.585 4.029 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C ZINC000225262933 569986772 /nfs/dbraw/zinc/98/67/72/569986772.db2.gz HWIFUYWXJLWPLS-FTJBHMTQSA-N 0 3 498.612 4.338 40 0 JIABHN COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C ZINC000225262967 569986779 /nfs/dbraw/zinc/98/67/79/569986779.db2.gz HWIFUYWXJLWPLS-IZZNHLLZSA-N 0 3 498.612 4.338 40 0 JIABHN C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 ZINC000225793515 570021959 /nfs/dbraw/zinc/02/19/59/570021959.db2.gz QAHKCQMSZVUHBH-KRWDZBQOSA-N 0 3 494.082 4.165 40 0 JIABHN CC(=O)N[C@]12CN(C(=O)C3(c4ccccc4F)CCCC3)[C@H](c3ccccc3)[C@H]1CCN(C)C2 ZINC000257221580 570114629 /nfs/dbraw/zinc/11/46/29/570114629.db2.gz DPRYHOSBHXZPSX-RGODFAACSA-N 0 3 463.597 4.048 40 0 JIABHN CCN([C@@H]1CCOC2(CCN(Cc3cccc(-c4ccccc4F)c3)CC2)C1)S(C)(=O)=O ZINC000257236410 570119006 /nfs/dbraw/zinc/11/90/06/570119006.db2.gz HCAQFNMODDBFPU-JOCHJYFZSA-N 0 3 460.615 4.288 40 0 JIABHN CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1 ZINC000257262094 570127033 /nfs/dbraw/zinc/12/70/33/570127033.db2.gz LKABDOPVAMSZDQ-HXUWFJFHSA-N 0 3 466.973 4.015 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@H+](Cc4ccccc4C(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257274097 570130929 /nfs/dbraw/zinc/13/09/29/570130929.db2.gz NJNSNEKNFONTGN-OAFYVUHTSA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3C[N@@H+](Cc4ccccc4C(=O)[O-])CC[C@@H]3O[C@H]21 ZINC000257274097 570130930 /nfs/dbraw/zinc/13/09/30/570130930.db2.gz NJNSNEKNFONTGN-OAFYVUHTSA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@H+](Cc4ccc(C(=O)[O-])cc4)CC[C@H]3O[C@@H]21 ZINC000257322589 570145269 /nfs/dbraw/zinc/14/52/69/570145269.db2.gz WGPOVVMSFNICHC-APJZGJRSSA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](Cc4ccc(C(=O)[O-])cc4)CC[C@H]3O[C@@H]21 ZINC000257322589 570145270 /nfs/dbraw/zinc/14/52/70/570145270.db2.gz WGPOVVMSFNICHC-APJZGJRSSA-N 0 3 494.632 4.465 40 0 JIABHN CN(C)CCNc1nc(NCc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329039667 570182728 /nfs/dbraw/zinc/18/27/28/570182728.db2.gz RYLQURYGDOEQRG-UHFFFAOYSA-N 0 3 465.907 4.125 40 0 JIABHN CN(C)CCNc1nc(Nc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329057241 570183271 /nfs/dbraw/zinc/18/32/71/570183271.db2.gz VWJYKAUDCFWSQG-UHFFFAOYSA-N 0 3 451.880 4.257 40 0 JIABHN