smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1 ZINC000072130035 521256141 /nfs/dbraw/zinc/25/61/41/521256141.db2.gz PROKXHPTCWWSAS-DZVSFKFVSA-N 0 0 488.577 2.258 10 30 in-vitro JEEERN CCOc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OCC)cc2)C=3C#N)cc1 ZINC000020176204 555681984 /nfs/dbraw/zinc/68/19/84/555681984.db2.gz FFZYCMBHFOEUIU-OABJIQBASA-N 0 0 470.485 2.447 10 30 JEEERN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C(Br)=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000031334395 563107916 /nfs/dbraw/zinc/10/79/16/563107916.db2.gz MYZDPUZXMFCPMU-LRIWMWCYSA-N 0 0 475.326 2.320 10 30 in-man JEEERN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc(Br)c1O ZINC000048555419 522006737 /nfs/dbraw/zinc/00/67/37/522006737.db2.gz UTQAEIZPZWDWKD-SCDVKCJHSA-N 0 0 465.308 2.002 10 30 JEEERN COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(OC)c1 ZINC000009402905 522787916 /nfs/dbraw/zinc/78/79/16/522787916.db2.gz BNBRZAKTOHKRDW-FYJGNVAPSA-N 0 0 480.499 2.088 10 30 JEEERN N#Cc1ccccc1CO[C@@]1(C(=O)NC2CC2)C[C@@H](O)[C@@H](O)[C@H](OCc2cccc(F)c2F)C1 ZINC000037423563 569788862 /nfs/dbraw/zinc/78/88/62/569788862.db2.gz IAJQEQOZJVZXLK-VLOWTAQSSA-N 0 0 472.488 2.471 10 30 JEEERN CC(=O)Nc1cccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 ZINC000012650723 195075928 /nfs/dbraw/zinc/07/59/28/195075928.db2.gz OVIXJAGWXNHBKF-HYARGMPZSA-N 0 0 461.500 2.410 10 30 JEEERN NC(N)=NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000096336821 130073631 /nfs/dbraw/zinc/07/36/31/130073631.db2.gz MFQXOGSSKZHCEC-HXUWFJFHSA-N 0 0 476.514 2.432 10 30 JEEERN CCOC(=O)[C@H]1C(c2ccc(C#N)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013467588 555401772 /nfs/dbraw/zinc/40/17/72/555401772.db2.gz XJBOQDHLLNCDHU-MPHVTYKXSA-N 0 0 498.376 2.105 10 30 JEEERN CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(OCC(=O)N2CCCC2)cc1 ZINC000012642258 195071791 /nfs/dbraw/zinc/07/17/91/195071791.db2.gz NMOOVMQTYXWLDZ-HYARGMPZSA-N 0 0 461.500 2.080 10 30 JEEERN C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@](C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000008234198 562938969 /nfs/dbraw/zinc/93/89/69/562938969.db2.gz BMRNQSAXDJQXEL-BGJAGFQLSA-N 0 0 472.534 2.251 10 30 in-vitro JEEERN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000077270429 569705237 /nfs/dbraw/zinc/70/52/37/569705237.db2.gz ISSQQUKLQJHHOR-RYRQIHONSA-N 0 0 452.494 2.415 10 30 in-vitro JEEERN CN(C)S(=O)(=O)c1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1ccccc1)C2=O ZINC000048524115 569846129 /nfs/dbraw/zinc/84/61/29/569846129.db2.gz AFNBVDWISXIBDT-UHFFFAOYSA-N 0 0 460.489 2.007 10 30 JEEERN CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214174 194384858 /nfs/dbraw/zinc/38/48/58/194384858.db2.gz ILZSJEITWDWIRX-FOMYWIRZSA-N 0 0 473.610 2.450 10 30 in-man JEEERN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102587409 130217778 /nfs/dbraw/zinc/21/77/78/130217778.db2.gz HUDXMGLAYWAIDP-HWZJSLFJSA-N 0 0 464.518 2.470 10 30 JEEERN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000002650266 519282638 /nfs/dbraw/zinc/28/26/38/519282638.db2.gz RGUWJUHAQCJCEX-UHFFFAOYSA-N 0 0 450.500 2.466 10 30 JEEERN CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)C1=O ZINC000012218146 519337633 /nfs/dbraw/zinc/33/76/33/519337633.db2.gz IWGVBBDOUJCMED-CPJSRVTESA-N 0 0 482.606 2.387 10 30 JEEERN CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)C1=O ZINC000012218147 519341082 /nfs/dbraw/zinc/34/10/82/519341082.db2.gz IWGVBBDOUJCMED-NBGIEHNGSA-N 0 0 482.606 2.387 10 30 JEEERN CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077312041 520041659 /nfs/dbraw/zinc/04/16/59/520041659.db2.gz RNGLREVZONTJLS-LXHROKJGSA-N 0 0 460.520 2.447 10 30 in-vitro JEEERN COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)C4=CC(=O)CC(C)(C)O4)CC3)C2=O)cc1 ZINC000011814751 523946524 /nfs/dbraw/zinc/94/65/24/523946524.db2.gz NWGSPHYTKKWMGM-SANMLTNESA-N 0 0 483.565 2.439 10 30 JEEERN Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013147411 562961714 /nfs/dbraw/zinc/96/17/14/562961714.db2.gz CAPDANIYHPPRLZ-UHFFFAOYSA-N 0 0 478.640 2.055 10 30 JEEERN CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)Nc1cccc(C)c1C ZINC000018085006 563014479 /nfs/dbraw/zinc/01/44/79/563014479.db2.gz DJTRBWDKNXWZJF-JNCKMVCSSA-N 0 0 461.543 2.209 10 30 JEEERN COc1ccccc1OC[C@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000575231913 717183923 /nfs/dbraw/zinc/18/39/23/717183923.db2.gz YCKJNXMYPXQNEP-RHKGEPBNSA-O 0 0 461.559 2.116 10 30 JEEERN NC(N)=NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000096336822 130073534 /nfs/dbraw/zinc/07/35/34/130073534.db2.gz MFQXOGSSKZHCEC-FQEVSTJZSA-N 0 0 476.514 2.432 10 30 JEEERN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000102537683 130192715 /nfs/dbraw/zinc/19/27/15/130192715.db2.gz ZVFAYSNKVOUUCM-RKKARLDVSA-N 0 0 452.507 2.458 10 30 JEEERN N#Cc1ccccc1CO[C@@]1(C(=O)NC2CC2)C[C@@H](O)[C@@H](O)[C@@H](OCc2cccc(F)c2F)C1 ZINC000037423566 526737015 /nfs/dbraw/zinc/73/70/15/526737015.db2.gz IAJQEQOZJVZXLK-BEZYRKKYSA-N 0 0 472.488 2.471 10 30 JEEERN CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)=N[C@@H]21 ZINC000032107255 556418764 /nfs/dbraw/zinc/41/87/64/556418764.db2.gz BOYDSGVAFVWMGZ-RRPPUSTOSA-N 0 0 475.519 2.218 10 30 JEEERN COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)C4=CC(=O)CC(C)(C)O4)CC3)C2=O)cc1 ZINC000011814752 523946843 /nfs/dbraw/zinc/94/68/43/523946843.db2.gz NWGSPHYTKKWMGM-AREMUKBSSA-N 0 0 483.565 2.439 10 30 JEEERN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC ZINC000008801785 562954880 /nfs/dbraw/zinc/95/48/80/562954880.db2.gz ITORTWDAVOWQRV-FYJGNVAPSA-N 0 0 480.499 2.088 10 30 JEEERN C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1ccc(Sc3nncn3C)o1)CC2 ZINC000072143322 569699724 /nfs/dbraw/zinc/69/97/24/569699724.db2.gz AYMBZAWEAPZUPP-INIZCTEOSA-N 0 0 461.544 2.033 10 30 JEEERN CCCCCCCCO[C@@H]1O[C@@H]([C@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077312034 569705979 /nfs/dbraw/zinc/70/59/79/569705979.db2.gz YQYGIWWSRQRBBQ-RTOMLYRKSA-N 0 0 460.520 2.447 10 30 in-vitro JEEERN Cc1cc2ncc(C(C)N=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c(C)n2n1 ZINC000012799035 518464585 /nfs/dbraw/zinc/46/45/85/518464585.db2.gz GROWALPNNZRXPL-HYARGMPZSA-N 0 0 473.515 2.111 10 30 JEEERN CS(=O)(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F ZINC000022055665 525231991 /nfs/dbraw/zinc/23/19/91/525231991.db2.gz LIAQHZDWFACWFK-GJYPPUQNSA-N 0 0 456.419 2.405 10 30 JEEERN CC(=O)OC[C@@]12C(=O)[C@@H](O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1 ZINC000008382396 554565944 /nfs/dbraw/zinc/56/59/44/554565944.db2.gz MVZLPYVWRQUGCU-QHBHDKJQSA-N 0 0 462.495 2.315 10 30 JEEERN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000027553862 556296753 /nfs/dbraw/zinc/29/67/53/556296753.db2.gz ZSBZMJGJWOYRBW-JZLRHMRTSA-N 0 0 452.544 2.091 10 30 biogenic JEEERN C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000138669718 569866182 /nfs/dbraw/zinc/86/61/82/569866182.db2.gz GWWNCLHJCFNTJA-KXKUAPKTSA-N 0 0 488.621 2.498 10 30 JEEERN Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cnn1-c1ccccc1 ZINC000103228897 130619658 /nfs/dbraw/zinc/61/96/58/130619658.db2.gz IHZLDOXLZVOAPR-FEYWKWKCSA-N 0 0 473.533 2.330 10 30 JEEERN C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009470874 518463800 /nfs/dbraw/zinc/46/38/00/518463800.db2.gz YCGCUQTZOJPHLY-KGENOOAVSA-N 0 0 463.541 2.326 10 30 JEEERN C=CCn1c(Sc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)nnc1-c1ccc(Br)cc1 ZINC000020427980 519260132 /nfs/dbraw/zinc/26/01/32/519260132.db2.gz PHPZTWSHNDHHSW-UHFFFAOYSA-N 0 0 474.344 2.319 10 30 JEEERN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(S(=O)(=O)NC)cc1 ZINC000009253878 520784948 /nfs/dbraw/zinc/78/49/48/520784948.db2.gz ZUBGXNIARWIRAC-KGENOOAVSA-N 0 0 483.572 2.370 10 30 JEEERN O=C(NCCCOS(=O)(=O)CC(F)(F)F)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000022067342 527687942 /nfs/dbraw/zinc/68/79/42/527687942.db2.gz HMUBMQPTNBWDLZ-UHFFFAOYSA-N 0 0 455.410 2.491 10 30 in-vitro JEEERN CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@@]423)[C@]12COC(=O)C[C@@H]2O ZINC000004097784 560194978 /nfs/dbraw/zinc/19/49/78/560194978.db2.gz GNNAZOFNKOMONV-MSGMIQHVSA-N 0 0 488.533 2.092 10 30 in-vitro JEEERN C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1ccc(Sc3nncn3C)o1)CC2 ZINC000072143324 569699648 /nfs/dbraw/zinc/69/96/48/569699648.db2.gz AYMBZAWEAPZUPP-MRXNPFEDSA-N 0 0 461.544 2.033 10 30 JEEERN COC1=C(C/C=C(\C)CCC(=O)OCC[N+]2([O-])CCOCC2)C(=O)C2C(=O)OCC2=C1C ZINC000575418057 717184359 /nfs/dbraw/zinc/18/43/59/717184359.db2.gz UZOLXAXASMWBQY-SYZQJQIISA-O 0 0 450.508 2.482 10 30 JEEERN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 ZINC000102537689 130192770 /nfs/dbraw/zinc/19/27/70/130192770.db2.gz ZVFAYSNKVOUUCM-VFJWVMJUSA-N 0 0 452.507 2.458 10 30 JEEERN Cc1ccccc1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1 ZINC000033783741 525024803 /nfs/dbraw/zinc/02/48/03/525024803.db2.gz APRDSBBXVZLYLT-ZJTSRVKDSA-N 0 0 497.523 2.171 10 30 JEEERN CCOC(=O)[C@@H]1C(c2ccc(C#N)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013467584 555401796 /nfs/dbraw/zinc/40/17/96/555401796.db2.gz XJBOQDHLLNCDHU-FQVGPWKCSA-N 0 0 498.376 2.105 10 30 JEEERN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000013590324 555524771 /nfs/dbraw/zinc/52/47/71/555524771.db2.gz AXVWXBZADPZSMY-BSWOGNGGSA-N 0 0 474.521 2.364 10 30 JEEERN N#Cc1c(N)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C#N)c1-c1ccccc1 ZINC000020530156 555796635 /nfs/dbraw/zinc/79/66/35/555796635.db2.gz FNSXDEMUAPGMQJ-UHFFFAOYSA-N 0 0 464.532 2.452 10 30 JEEERN C=CCn1c2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)n2c2ccccc2c1=O ZINC000012515338 519271997 /nfs/dbraw/zinc/27/19/97/519271997.db2.gz VCXFQAUPMWWEFJ-INIZCTEOSA-N 0 0 461.613 2.469 10 30 JEEERN COc1cc(I)c2c(c1OS(=O)(=O)c1ccccc1C#N)CNC2=O ZINC000089211095 522617081 /nfs/dbraw/zinc/61/70/81/522617081.db2.gz FGAGTGAHALHIID-UHFFFAOYSA-N 0 0 470.244 2.183 10 30 JEEERN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CO/N=C/c1ccccc1OC(F)F ZINC000008685545 525040236 /nfs/dbraw/zinc/04/02/36/525040236.db2.gz CUXWXNRROADTOB-ZMOGYAJESA-N 0 0 499.492 2.307 10 30 JEEERN CS(=O)(=O)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1(F)F ZINC000034405647 525231500 /nfs/dbraw/zinc/23/15/00/525231500.db2.gz LIAQHZDWFACWFK-FCEWJHQRSA-N 0 0 456.419 2.405 10 30 JEEERN CCOC(=O)[C@@H]1C(c2ccc(C#N)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F ZINC000013467586 555401917 /nfs/dbraw/zinc/40/19/17/555401917.db2.gz XJBOQDHLLNCDHU-VSWQYFQMSA-N 0 0 498.376 2.105 10 30 JEEERN CN(C)C(=O)c1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1cccc([N+](=O)[O-])c1)C2=O ZINC000048524122 569846155 /nfs/dbraw/zinc/84/61/55/569846155.db2.gz BBTCPJIVVFHYTD-UHFFFAOYSA-N 0 0 469.431 2.366 10 30 JEEERN C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(/COC(C)=O)C[C@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000390835440 570185526 /nfs/dbraw/zinc/18/55/26/570185526.db2.gz HPWMABTYJYZFLK-WPQFFDQSSA-N 0 0 462.495 2.096 10 30 JEEERN CCOc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OCC)cc2)C=3C#N)cc1 ZINC000020176206 555681942 /nfs/dbraw/zinc/68/19/42/555681942.db2.gz FFZYCMBHFOEUIU-NNVROAHOSA-N 0 0 470.485 2.447 10 30 JEEERN CC(C)c1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCN(CCO)CC4)c(C#N)c32)cc1 ZINC000025463618 556217356 /nfs/dbraw/zinc/21/73/56/556217356.db2.gz CGFOHOBUKYTJFM-UHFFFAOYSA-N 0 0 486.580 2.124 10 30 JEEERN CCCCCCCCO[C@H]1O[C@@H]([C@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077312033 569705951 /nfs/dbraw/zinc/70/59/51/569705951.db2.gz YQYGIWWSRQRBBQ-KGWSWXIGSA-N 0 0 460.520 2.447 10 30 in-vitro JEEERN CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 ZINC000013136780 520853317 /nfs/dbraw/zinc/85/33/17/520853317.db2.gz VBIBWTBEXUHMFM-HZHRSRAPSA-N 0 0 477.539 2.104 10 30 JEEERN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(CN=Nc3nc(N)ncc3[N+](=O)[O-])c2C)c1 ZINC000009090884 521818872 /nfs/dbraw/zinc/81/88/72/521818872.db2.gz SUWXPXSETZSNCM-PGGKNCGUSA-N 0 0 467.442 2.394 10 30 JEEERN O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1 ZINC000012311327 562959489 /nfs/dbraw/zinc/95/94/89/562959489.db2.gz WCDHRCGVSVNCDS-UDWIEESQSA-N 0 0 454.961 2.387 10 30 JEEERN CCCCOC(=O)C(=O)/C(=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(=O)C=C(C)C ZINC000109936874 569860679 /nfs/dbraw/zinc/86/06/79/569860679.db2.gz ZSKAUGMHJUSKAF-NTCAYCPXSA-N 0 0 456.524 2.139 10 30 JEEERN C=CCN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033363265 518830733 /nfs/dbraw/zinc/83/07/33/518830733.db2.gz LEJJOHIKZSBYEH-FOWTUZBSSA-N 0 0 469.592 2.092 10 30 JEEERN C=CCn1c2nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c(=S)n2c2ccccc2c1=O ZINC000012515336 519272291 /nfs/dbraw/zinc/27/22/91/519272291.db2.gz VCXFQAUPMWWEFJ-MRXNPFEDSA-N 0 0 461.613 2.469 10 30 JEEERN COc1ccc(NS(=O)(=O)c2ccc(NNC(C)=CC(=O)N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000009562861 524693500 /nfs/dbraw/zinc/69/35/00/524693500.db2.gz ZWMFZFXHJIEZRF-PXLXIMEGSA-N 0 0 491.526 2.441 10 30 JEEERN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 ZINC000013590325 555524814 /nfs/dbraw/zinc/52/48/14/555524814.db2.gz AXVWXBZADPZSMY-UIEBHVEKSA-N 0 0 474.521 2.364 10 30 JEEERN COc1ccccc1OC[C@@H](O)C[N+]1([O-])CC[N+]([O-])(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000575231912 717183948 /nfs/dbraw/zinc/18/39/48/717183948.db2.gz YCKJNXMYPXQNEP-FUNONRDXSA-O 0 0 461.559 2.116 10 30 JEEERN CCOC(=O)C(=O)NCc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(F)cc2)o1 ZINC000003672163 520406531 /nfs/dbraw/zinc/40/65/31/520406531.db2.gz JEGCMXNMUONHFV-WQRHYEAKSA-N 0 0 456.426 2.475 10 30 JEEERN Cn1cnnc1Sc1ccc(/C=c2/sc(=C(C#N)C#N)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000033642397 527529622 /nfs/dbraw/zinc/52/96/22/527529622.db2.gz HMYJDYLTTSHNQU-VXLYETTFSA-N 0 0 487.526 2.114 10 30 JEEERN CCOC(=O)[C@@H]1C(c2ccc(C#N)cc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000013467582 555401806 /nfs/dbraw/zinc/40/18/06/555401806.db2.gz XJBOQDHLLNCDHU-BXTCMNFTSA-N 0 0 498.376 2.105 10 30 JEEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000020350980 555779720 /nfs/dbraw/zinc/77/97/20/555779720.db2.gz KFSJSXGNFDTNGM-FJVYXFCJSA-N 0 0 472.450 2.500 10 30 JEEERN CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1 ZINC000072130034 569699684 /nfs/dbraw/zinc/69/96/84/569699684.db2.gz PROKXHPTCWWSAS-OTNOZZLYSA-N 0 0 488.577 2.258 10 30 in-vitro JEEERN O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000015315448 526904949 /nfs/dbraw/zinc/90/49/49/526904949.db2.gz DFELQQIFHHBXEX-FYJGNVAPSA-N 0 0 466.903 2.132 10 30 JEEERN COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013648142 562980893 /nfs/dbraw/zinc/98/08/93/562980893.db2.gz JPQCLBRBPPZECE-VOVNARLJSA-N 0 0 468.524 2.413 10 30 JEEERN