smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)[C@@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccc2)S1 ZINC000001543328 561677180 /nfs/dbraw/zinc/67/71/80/561677180.db2.gz DVNGMIHOGAUFLG-GOSISDBHSA-N 0 2 507.433 4.619 1 30 KJEFLN COC(=O)Cc1cccc2c(=O)c(S(=O)(=O)N=C(O)Nc3ccc(Cl)cc3)c(-c3ccccc3)oc12 ZINC000001643613 561678137 /nfs/dbraw/zinc/67/81/37/561678137.db2.gz FOPWGLHHUGBPRV-UHFFFAOYSA-N 0 2 526.954 4.544 1 30 KJEFLN O=C1NC(=O)[C@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccc2)S1 ZINC000003822876 561683260 /nfs/dbraw/zinc/68/32/60/561683260.db2.gz DVNGMIHOGAUFLG-SFHVURJKSA-N 0 2 507.433 4.619 1 30 KJEFLN CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000003922913 561686038 /nfs/dbraw/zinc/68/60/38/561686038.db2.gz UYKAYMDFMOZSIG-HKBQPEDESA-N 0 2 592.725 4.813 1 30 KJEFLN COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(=O)c1c(O)[nH]c(C=NOCc4ccccc4)cc-1c2Br)C3=O ZINC000004617132 561695166 /nfs/dbraw/zinc/69/51/66/561695166.db2.gz KWBWVBDMEYCMGT-JICVQCCNSA-N 0 2 685.439 4.543 1 30 KJEFLN COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(C=NOCc4ccccc4)cc1c2Br)C3=O ZINC000004617132 561695163 /nfs/dbraw/zinc/69/51/63/561695163.db2.gz KWBWVBDMEYCMGT-JICVQCCNSA-N 0 2 685.439 4.543 1 30 KJEFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(NC(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F)CC3)c(F)cc2c1=O ZINC000005742235 561698187 /nfs/dbraw/zinc/69/81/87/561698187.db2.gz VFVHZZMEHYNHJD-UHFFFAOYSA-N 0 2 600.491 4.547 1 30 KJEFLN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008685671 561707475 /nfs/dbraw/zinc/70/74/75/561707475.db2.gz LCEHRBNCSABVSU-BRJLIKDPSA-N 0 2 529.833 4.618 1 30 KJEFLN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008685671 561707473 /nfs/dbraw/zinc/70/74/73/561707473.db2.gz LCEHRBNCSABVSU-BRJLIKDPSA-N 0 2 529.833 4.618 1 30 KJEFLN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008686711 561707588 /nfs/dbraw/zinc/70/75/88/561707588.db2.gz ZTGNFYVLOOTPJA-FSJBWODESA-N 0 2 518.418 4.657 1 30 KJEFLN C[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)/C(=N/O)c1ccc(Cl)c(Cl)c1 ZINC000013520479 561716982 /nfs/dbraw/zinc/71/69/82/561716982.db2.gz BHMORQXBYWWCRP-DUKJGBRASA-N 0 2 509.393 4.764 1 30 KJEFLN C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O)/C(=N/O)c1ccc(Cl)c(Cl)c1 ZINC000013520483 561716997 /nfs/dbraw/zinc/71/69/97/561716997.db2.gz BHMORQXBYWWCRP-MQRNGHRJSA-N 0 2 509.393 4.764 1 30 KJEFLN CCCCc1nc(SC)c(CO)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000013741882 561726256 /nfs/dbraw/zinc/72/62/56/561726256.db2.gz YCIMKUOFLRTIJJ-UHFFFAOYSA-N 0 2 530.716 4.758 1 30 KJEFLN CCCCc1nc(SC)c(C(=O)NC(C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026401378 561788434 /nfs/dbraw/zinc/78/84/34/561788434.db2.gz UNSMSDQGJUKQIP-UHFFFAOYSA-N 0 2 585.752 4.542 1 30 KJEFLN CCCCc1nc(SC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026481565 561791803 /nfs/dbraw/zinc/79/18/03/561791803.db2.gz IBDSUWYKDBAYOC-UHFFFAOYSA-N 0 2 557.742 4.625 1 30 KJEFLN COc1ccc(S(=O)(=O)N=C(O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1 ZINC000027552815 561868489 /nfs/dbraw/zinc/86/84/89/561868489.db2.gz FVZNTNOPLODURQ-UHFFFAOYSA-N 0 2 565.598 4.963 1 30 KJEFLN C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1)c1ccccc1N1CCCCC1 ZINC000027618031 561872127 /nfs/dbraw/zinc/87/21/27/561872127.db2.gz GGESKJMNDSLNRV-OAQYLSRUSA-N 0 2 526.703 4.622 1 30 KJEFLN C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1)c1ccccc1N1CCCCC1 ZINC000027618036 561872155 /nfs/dbraw/zinc/87/21/55/561872155.db2.gz GGESKJMNDSLNRV-NRFANRHFSA-N 0 2 526.703 4.622 1 30 KJEFLN C#CCOc1nc(-c2cnccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028018266 561897897 /nfs/dbraw/zinc/89/78/97/561897897.db2.gz WLIQAZXJDQKSEC-UHFFFAOYSA-N 0 2 545.621 4.845 1 30 KJEFLN COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCC#CCO ZINC000028019692 561898185 /nfs/dbraw/zinc/89/81/85/561898185.db2.gz PZBFMEKBVYTVOD-UHFFFAOYSA-N 0 2 574.659 4.812 1 30 KJEFLN C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC ZINC000028089049 561899530 /nfs/dbraw/zinc/89/95/30/561899530.db2.gz IKSWGOKQGJQKIW-UHFFFAOYSA-N 0 2 574.659 4.942 1 30 KJEFLN CC#CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028098874 561901265 /nfs/dbraw/zinc/90/12/65/561901265.db2.gz IEHDHOTWRSLZFL-UHFFFAOYSA-N 0 2 555.443 4.857 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]2C1 ZINC000028464191 561925989 /nfs/dbraw/zinc/92/59/89/561925989.db2.gz BTHBZMVSZBRGAJ-WNJJXGMVSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]2C1 ZINC000028464191 561925986 /nfs/dbraw/zinc/92/59/86/561925986.db2.gz BTHBZMVSZBRGAJ-WNJJXGMVSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]2C1 ZINC000028464195 561925901 /nfs/dbraw/zinc/92/59/01/561925901.db2.gz BTHBZMVSZBRGAJ-UHSQPCAPSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]2C1 ZINC000028464195 561925899 /nfs/dbraw/zinc/92/58/99/561925899.db2.gz BTHBZMVSZBRGAJ-UHSQPCAPSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]2C1 ZINC000028464200 561925946 /nfs/dbraw/zinc/92/59/46/561925946.db2.gz BTHBZMVSZBRGAJ-LITSAYRRSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]2C1 ZINC000028464200 561925944 /nfs/dbraw/zinc/92/59/44/561925944.db2.gz BTHBZMVSZBRGAJ-LITSAYRRSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]2C1 ZINC000028464206 561925955 /nfs/dbraw/zinc/92/59/55/561925955.db2.gz BTHBZMVSZBRGAJ-GGXMVOPNSA-N 0 2 554.507 4.894 1 30 KJEFLN COC1=C(Oc2ccc(-c3cc(O)c4c(=O)cc(O)cc-4o3)cc2)C(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]2C1 ZINC000028464206 561925953 /nfs/dbraw/zinc/92/59/53/561925953.db2.gz BTHBZMVSZBRGAJ-GGXMVOPNSA-N 0 2 554.507 4.894 1 30 KJEFLN O=c1cc(-c2ccc(O)c(C3C(=O)CC(=O)[C@H]4C(=O)C=C(c5ccc(O)cc5)O[C@@H]34)c2)oc2cc(O)cc(O)c12 ZINC000028467711 561926492 /nfs/dbraw/zinc/92/64/92/561926492.db2.gz OOGZZLPUELBBJI-KYJUHHDHSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(O)c(C4C(=O)CC(=O)[C@H]5C(=O)C=C(c6ccc(O)cc6)O[C@@H]45)c3)cc(O)c1-2 ZINC000028467711 561926491 /nfs/dbraw/zinc/92/64/91/561926491.db2.gz OOGZZLPUELBBJI-KYJUHHDHSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(-c2ccc(O)c(C3C(=O)CC(=O)[C@H]4C(=O)C=C(c5ccc(O)cc5)O[C@H]34)c2)oc2cc(O)cc(O)c12 ZINC000028467714 561926472 /nfs/dbraw/zinc/92/64/72/561926472.db2.gz OOGZZLPUELBBJI-XZWHSSHBSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(O)c(C4C(=O)CC(=O)[C@H]5C(=O)C=C(c6ccc(O)cc6)O[C@H]45)c3)cc(O)c1-2 ZINC000028467714 561926471 /nfs/dbraw/zinc/92/64/71/561926471.db2.gz OOGZZLPUELBBJI-XZWHSSHBSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(-c2ccc(O)c(C3C(=O)CC(=O)[C@@H]4C(=O)C=C(c5ccc(O)cc5)O[C@@H]34)c2)oc2cc(O)cc(O)c12 ZINC000028467718 561926489 /nfs/dbraw/zinc/92/64/89/561926489.db2.gz OOGZZLPUELBBJI-IHLOFXLRSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(O)c(C4C(=O)CC(=O)[C@@H]5C(=O)C=C(c6ccc(O)cc6)O[C@@H]45)c3)cc(O)c1-2 ZINC000028467718 561926488 /nfs/dbraw/zinc/92/64/88/561926488.db2.gz OOGZZLPUELBBJI-IHLOFXLRSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(-c2ccc(O)c(C3C(=O)CC(=O)[C@@H]4C(=O)C=C(c5ccc(O)cc5)O[C@H]34)c2)oc2cc(O)cc(O)c12 ZINC000028467721 561926469 /nfs/dbraw/zinc/92/64/69/561926469.db2.gz OOGZZLPUELBBJI-LOYHVIPDSA-N 0 2 540.480 4.632 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(O)c(C4C(=O)CC(=O)[C@@H]5C(=O)C=C(c6ccc(O)cc6)O[C@H]45)c3)cc(O)c1-2 ZINC000028467721 561926468 /nfs/dbraw/zinc/92/64/68/561926468.db2.gz OOGZZLPUELBBJI-LOYHVIPDSA-N 0 2 540.480 4.632 1 30 KJEFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468009 561926499 /nfs/dbraw/zinc/92/64/99/561926499.db2.gz SYGKEZLMQFFZSI-IOWSJCHKSA-N 0 2 554.507 4.935 1 30 KJEFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468012 561926461 /nfs/dbraw/zinc/92/64/61/561926461.db2.gz SYGKEZLMQFFZSI-FIRIVFDPSA-N 0 2 554.507 4.935 1 30 KJEFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468015 561926474 /nfs/dbraw/zinc/92/64/74/561926474.db2.gz SYGKEZLMQFFZSI-CONSDPRKSA-N 0 2 554.507 4.935 1 30 KJEFLN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468018 561926449 /nfs/dbraw/zinc/92/64/49/561926449.db2.gz SYGKEZLMQFFZSI-JSOSNVBQSA-N 0 2 554.507 4.935 1 30 KJEFLN CC(C)CCn1c(Cn2c3ccccc3n(CC(=O)[N-]S(=O)(=O)c3ccccc3)c2=O)[nH+]c2ccccc21 ZINC000028569963 561938445 /nfs/dbraw/zinc/93/84/45/561938445.db2.gz WUYOGRBZSRAAGD-UHFFFAOYSA-N 0 2 531.638 4.593 1 30 KJEFLN COc1cc(C=CC(=O)c2ccc(NC(O)=NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(OC)c1OC ZINC000028712212 561952804 /nfs/dbraw/zinc/95/28/04/561952804.db2.gz KNFALBWNQKEMEK-YIXHJXPBSA-N 0 2 530.986 4.977 1 30 KJEFLN COc1cc(C=CC(=O)c2ccc(NC(O)=NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC ZINC000028712223 561952831 /nfs/dbraw/zinc/95/28/31/561952831.db2.gz UUUWRTSLTWFVHX-VGOFMYFVSA-N 0 2 510.568 4.632 1 30 KJEFLN C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898431 561979486 /nfs/dbraw/zinc/97/94/86/561979486.db2.gz NZGSTGQQXZPWQE-ZDUSSCGKSA-N 0 2 635.557 4.890 1 30 KJEFLN CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2C)c1O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000036143841 562048291 /nfs/dbraw/zinc/04/82/91/562048291.db2.gz SQASBIAYFZQOMN-KDURUIRLSA-N 0 2 563.124 4.619 1 30 KJEFLN CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@](=O)ON2)cc1 ZINC000040741517 562079199 /nfs/dbraw/zinc/07/91/99/562079199.db2.gz JDHUTBHQNKEAIE-BHVANESWSA-N 0 2 502.596 4.741 1 30 KJEFLN CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C2=N[S@@](=O)ON2)cc1 ZINC000040741518 562079221 /nfs/dbraw/zinc/07/92/21/562079221.db2.gz JDHUTBHQNKEAIE-PSXMRANNSA-N 0 2 502.596 4.741 1 30 KJEFLN O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F ZINC000043154116 562646485 /nfs/dbraw/zinc/64/64/85/562646485.db2.gz VFLOCXPTWZLDFY-LCMPSIMXSA-N 0 2 593.514 4.901 1 30 KJEFLN O=S(=O)([N-]CCc1c[nH]c[nH+]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043799336 562650859 /nfs/dbraw/zinc/65/08/59/562650859.db2.gz YEALRSJUHRWOHW-UHFFFAOYSA-N 0 2 593.259 4.839 1 30 KJEFLN O=S(=O)([N-]CCc1c[nH+]c[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043799336 562650858 /nfs/dbraw/zinc/65/08/58/562650858.db2.gz YEALRSJUHRWOHW-UHFFFAOYSA-N 0 2 593.259 4.839 1 30 KJEFLN O=C(C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2=O)NS(=O)(=O)c1cccs1 ZINC000049068064 562663966 /nfs/dbraw/zinc/66/39/66/562663966.db2.gz QIJXURVARCDFAT-OUKQBFOZSA-N 0 2 502.573 4.989 1 30 KJEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694626 562669621 /nfs/dbraw/zinc/66/96/21/562669621.db2.gz YREVQINXHPMSNI-FREGXXQWSA-N 0 2 560.555 4.883 1 30 KJEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694627 562669614 /nfs/dbraw/zinc/66/96/14/562669614.db2.gz YREVQINXHPMSNI-YZNIXAGQSA-N 0 2 560.555 4.883 1 30 KJEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694628 562669592 /nfs/dbraw/zinc/66/95/92/562669592.db2.gz YREVQINXHPMSNI-PDDLMNHVSA-N 0 2 560.555 4.883 1 30 KJEFLN C=CCOc1cc2oc(-c3ccc4c(c3)O[C@@H](c3ccc(OCC=C)c(OC)c3)[C@@H](CO)O4)c(O)c(O)c-2c(=O)c1 ZINC000049694629 562669584 /nfs/dbraw/zinc/66/95/84/562669584.db2.gz YREVQINXHPMSNI-VIZCGCQYSA-N 0 2 560.555 4.883 1 30 KJEFLN CCCCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049708947 562671163 /nfs/dbraw/zinc/67/11/63/562671163.db2.gz SRPORZFTGRWADE-UHFFFAOYSA-N 0 2 557.663 4.896 1 30 KJEFLN CCCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049709040 562671203 /nfs/dbraw/zinc/67/12/03/562671203.db2.gz ASKYQGHJAQOPMA-UHFFFAOYSA-N 0 2 543.636 4.506 1 30 KJEFLN COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=C/c4csc(C)n4)cc1c2Br)C3=O ZINC000049776335 562679378 /nfs/dbraw/zinc/67/93/78/562679378.db2.gz XRXOATOZDFVIFW-WUFQDRJWSA-N 0 2 675.469 4.515 1 30 KJEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778080 562680930 /nfs/dbraw/zinc/68/09/30/562680930.db2.gz DYFMUBBDBHDXDV-QUUXZHRUSA-N 0 2 618.723 4.837 1 30 KJEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2C[C@@H]1O ZINC000049778080 562680929 /nfs/dbraw/zinc/68/09/29/562680929.db2.gz DYFMUBBDBHDXDV-QUUXZHRUSA-N 0 2 618.723 4.837 1 30 KJEFLN C/C=C/C=C/c1cc2c(Br)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OCC)C3=O)C1=O ZINC000049778236 562681100 /nfs/dbraw/zinc/68/11/00/562681100.db2.gz KVWTXQNEAFQRPM-PLMJFGNFSA-N 0 2 632.419 4.559 1 30 KJEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]OC(C)(C)C ZINC000049780271 562681540 /nfs/dbraw/zinc/68/15/40/562681540.db2.gz GDWQILXWSYXBSX-AFEGWXKPSA-N 0 2 704.913 4.975 1 30 KJEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]OC(C)(C)C ZINC000049780271 562681539 /nfs/dbraw/zinc/68/15/39/562681539.db2.gz GDWQILXWSYXBSX-AFEGWXKPSA-N 0 2 704.913 4.975 1 30 KJEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]OC(C)(C)C ZINC000049780316 562681568 /nfs/dbraw/zinc/68/15/68/562681568.db2.gz VQOWWPJJRDKWEW-AFEGWXKPSA-N 0 2 720.912 4.680 1 30 KJEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]OC(C)(C)C ZINC000049780316 562681567 /nfs/dbraw/zinc/68/15/67/562681567.db2.gz VQOWWPJJRDKWEW-AFEGWXKPSA-N 0 2 720.912 4.680 1 30 KJEFLN O=S(=O)(CC(F)(F)F)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12 ZINC000049792444 562684359 /nfs/dbraw/zinc/68/43/59/562684359.db2.gz VKBBKJGASFHOKQ-PCMMCCAGSA-N 0 2 607.541 4.943 1 30 KJEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2C[C@@H]1O ZINC000049793558 562684963 /nfs/dbraw/zinc/68/49/63/562684963.db2.gz DUHUEQDHHJOBJV-AOIUAGPTSA-N 0 2 618.723 4.839 1 30 KJEFLN C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2C[C@@H]1O ZINC000049793558 562684962 /nfs/dbraw/zinc/68/49/62/562684962.db2.gz DUHUEQDHHJOBJV-AOIUAGPTSA-N 0 2 618.723 4.839 1 30 KJEFLN CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC(C)C)C2=O)C(=O)c2cc(O)c(O)c(CC(C)C)c2C1=O ZINC000064527144 562706810 /nfs/dbraw/zinc/70/68/10/562706810.db2.gz QMQSAWHWCPIWPF-UHFFFAOYSA-N 0 2 518.562 4.997 1 30 KJEFLN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC2CC2)cc1 ZINC000066079694 562710680 /nfs/dbraw/zinc/71/06/80/562710680.db2.gz IJVHZVKFYRHKSU-UHFFFAOYSA-N 0 2 517.655 4.928 1 30 KJEFLN CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@@](C)([C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@]21C)[C@@H](OC(C)=O)C[C@H]3OC(C)=O ZINC000072100137 562720244 /nfs/dbraw/zinc/72/02/44/562720244.db2.gz WXLJFWSIRHRKEI-MYXWFLJWSA-N 0 2 642.742 4.704 1 30 KJEFLN CC[C@H](C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@@](C)([C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@]21C)[C@@H](OC(C)=O)C[C@H]3OC(C)=O ZINC000072100138 562720250 /nfs/dbraw/zinc/72/02/50/562720250.db2.gz WXLJFWSIRHRKEI-LEAOKUFISA-N 0 2 642.742 4.704 1 30 KJEFLN COc1c(N2CC[N@@H+](CCC(C)N=Nc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072116577 562723172 /nfs/dbraw/zinc/72/31/72/562723172.db2.gz OOYSUXMXUCEHMP-HVMFUDPSSA-N 0 2 535.620 4.571 1 30 KJEFLN COc1c(N2CC[N@H+](CCC(C)N=Nc3ccccc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072116577 562723171 /nfs/dbraw/zinc/72/31/71/562723171.db2.gz OOYSUXMXUCEHMP-HVMFUDPSSA-N 0 2 535.620 4.571 1 30 KJEFLN COc1c(N2CC[N@@H+](CCC(C)N=Nc3ccccc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072116578 562723144 /nfs/dbraw/zinc/72/31/44/562723144.db2.gz OOYSUXMXUCEHMP-UZMMJWQXSA-N 0 2 535.620 4.571 1 30 KJEFLN COc1c(N2CC[N@H+](CCC(C)N=Nc3ccccc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000072116578 562723143 /nfs/dbraw/zinc/72/31/43/562723143.db2.gz OOYSUXMXUCEHMP-UZMMJWQXSA-N 0 2 535.620 4.571 1 30 KJEFLN CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1 ZINC000072147702 562729825 /nfs/dbraw/zinc/72/98/25/562729825.db2.gz KFKDZZIVWULHSW-RPWUZVMVSA-N 0 2 666.660 4.765 1 30 KJEFLN CCNC(O)=NS(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1cc(C)ccc1Cl ZINC000072316549 562733100 /nfs/dbraw/zinc/73/31/00/562733100.db2.gz SLPKOJIFSYDSPG-UHFFFAOYSA-N 0 2 614.103 4.806 1 30 KJEFLN Cc1cc(C)c2c(n1)S(=O)(=O)N(CCC[NH+]1CCN(c3cccc(Cl)c3)CC1)C(C(=O)c1ccccc1)=C2[O-] ZINC000073407584 562738742 /nfs/dbraw/zinc/73/87/42/562738742.db2.gz NMGPCLXPSWPTIQ-UHFFFAOYSA-N 0 2 567.111 4.678 1 30 KJEFLN N#Cc1c(=O)[nH]c(SCC(=O)Nn2c(COc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)nc1-c1ccc(O)cc1 ZINC000084671455 562748580 /nfs/dbraw/zinc/74/85/80/562748580.db2.gz DQXDUIMRYWNDHP-UHFFFAOYSA-N 0 2 621.462 4.885 1 30 KJEFLN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCc1cc(N)[nH+]c(-c2ccnc(N)c2)c1 ZINC000085593983 560064780 /nfs/dbraw/zinc/06/47/80/560064780.db2.gz GYWABUVYAVXPET-JYVMGGIUSA-N 0 2 598.656 4.549 1 30 biogenic,in-vitro KJEFLN COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCCCCCCCO)C(=O)[C@H](O)C(=O)CC2 ZINC000085631602 560067728 /nfs/dbraw/zinc/06/77/28/560067728.db2.gz GXXULRGRGWGGMD-MWCHUDNESA-N 0 2 506.639 4.711 1 30 biogenic,in-vitro KJEFLN COC[C@H]1OC(=O)C(C[N@@H+](C)CCCCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc54)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C ZINC000095541411 562756061 /nfs/dbraw/zinc/75/60/61/562756061.db2.gz OJZPMZAGQAYNSJ-JDODKHSGSA-N 0 2 807.854 4.769 1 30 KJEFLN COC[C@H]1OC(=O)C(C[N@H+](C)CCCCCC(=O)[O-])=C2C(=O)C(=O)C3=C([C@H](OC(=O)CCCCN(C)c4ccc([N+](=O)[O-])c5nonc54)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C ZINC000095541411 562756060 /nfs/dbraw/zinc/75/60/60/562756060.db2.gz OJZPMZAGQAYNSJ-JDODKHSGSA-N 0 2 807.854 4.769 1 30 KJEFLN COc1ccc(/C=C/C(=O)N2C[C@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(C(N)=O)ccc32)cc1 ZINC000095552200 562760605 /nfs/dbraw/zinc/76/06/05/562760605.db2.gz LFJUUKPGBCPJKL-VTJDKEBTSA-N 0 2 601.637 4.546 1 30 KJEFLN COc1ccc(/C=C/C(=O)N2C[C@@H](COS(=O)(=O)Cc3ccccc3)c3c2cc([N+](=O)[O-])c2cc(C(N)=O)ccc32)cc1 ZINC000095552201 562760589 /nfs/dbraw/zinc/76/05/89/562760589.db2.gz LFJUUKPGBCPJKL-PZVJUEDKSA-N 0 2 601.637 4.546 1 30 KJEFLN COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)N(C)[C@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560647 562763091 /nfs/dbraw/zinc/76/30/91/562763091.db2.gz ZOEBGTCWVSZIOA-ZRZAMGCNSA-N 0 2 536.581 4.853 1 30 KJEFLN COc1ccc(C(=O)ON=C2C[C@H](c3ccc(O)c(OC)c3)N(C)[C@@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560648 562763093 /nfs/dbraw/zinc/76/30/93/562763093.db2.gz ZOEBGTCWVSZIOA-DHIUTWEWSA-N 0 2 536.581 4.853 1 30 KJEFLN COc1ccc(C(=O)ON=C2C[C@@H](c3ccc(O)c(OC)c3)N(C)[C@H](c3ccc(O)c(OC)c3)C2)c(OC)c1 ZINC000095560649 562763127 /nfs/dbraw/zinc/76/31/27/562763127.db2.gz ZOEBGTCWVSZIOA-GOTSBHOMSA-N 0 2 536.581 4.853 1 30 KJEFLN Nc1cccc2c1C(=O)C=C1N(C(=O)c3cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]3)C[C@@H]3C[C@@]123 ZINC000095577143 562770877 /nfs/dbraw/zinc/77/08/77/562770877.db2.gz PRQRUPYJMKOOAN-DRKIFQHWSA-N 0 2 513.557 4.978 1 30 KJEFLN CC(C)Oc1cc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n(C)n1 ZINC000095580828 562771983 /nfs/dbraw/zinc/77/19/83/562771983.db2.gz DHDZGDWVZKUELW-UHFFFAOYSA-N 0 2 513.576 4.935 1 30 KJEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(C#N)c1 ZINC000095581197 562772098 /nfs/dbraw/zinc/77/20/98/562772098.db2.gz AWXGLEZAFWDVCI-UHFFFAOYSA-N 0 2 530.513 4.899 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1C1=CN(O)CC=C1 ZINC000095581285 562772153 /nfs/dbraw/zinc/77/21/53/562772153.db2.gz NYKJNFCSGBRYOL-UHFFFAOYSA-N 0 2 521.502 4.624 1 30 KJEFLN Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095581302 562772139 /nfs/dbraw/zinc/77/21/39/562772139.db2.gz NMVDGDYJHHYDCQ-UHFFFAOYSA-N 0 2 563.402 4.613 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1C1CCOCC1 ZINC000095581323 562772151 /nfs/dbraw/zinc/77/21/51/562772151.db2.gz ABFCKPJNUHNMNC-UHFFFAOYSA-N 0 2 510.519 4.916 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2ccc(C(F)(F)F)n2)c(F)c1 ZINC000095581375 562772191 /nfs/dbraw/zinc/77/21/91/562772191.db2.gz MQJVOQGCCSBXHP-UHFFFAOYSA-N 0 2 509.466 4.951 1 30 KJEFLN Cn1nccc1-c1cc(I)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095581417 562772184 /nfs/dbraw/zinc/77/21/84/562772184.db2.gz SWCHISRGNZLIFN-UHFFFAOYSA-N 0 2 563.402 4.613 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)F ZINC000095581474 562772181 /nfs/dbraw/zinc/77/21/81/562772181.db2.gz WEVQVAPPFUMBKM-UHFFFAOYSA-N 0 2 508.919 4.915 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(I)cc1-c1cc[nH]n1 ZINC000095582015 562772357 /nfs/dbraw/zinc/77/23/57/562772357.db2.gz IHSXKLJPKUSBDF-UHFFFAOYSA-N 0 2 567.365 4.742 1 30 KJEFLN COCc1cc(C(F)F)nn1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 ZINC000095582018 562772360 /nfs/dbraw/zinc/77/23/60/562772360.db2.gz BKOCBVPQAHHZGS-UHFFFAOYSA-N 0 2 517.539 4.878 1 30 KJEFLN COCc1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1-n1cc(Cl)cn1 ZINC000095582036 562772419 /nfs/dbraw/zinc/77/24/19/562772419.db2.gz GCCNVBHJDQNNKC-UHFFFAOYSA-N 0 2 501.977 4.593 1 30 KJEFLN CCOCn1nncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095582038 562772396 /nfs/dbraw/zinc/77/23/96/562772396.db2.gz XTGVATSSTRZVNQ-UHFFFAOYSA-N 0 2 516.992 4.514 1 30 KJEFLN CN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1 ZINC000095582042 562772411 /nfs/dbraw/zinc/77/24/11/562772411.db2.gz LNSVCRSZENHHQQ-UHFFFAOYSA-N 0 2 513.004 4.784 1 30 KJEFLN Cc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582051 562772439 /nfs/dbraw/zinc/77/24/39/562772439.db2.gz WQSUNLAAABNZKE-UHFFFAOYSA-N 0 2 506.491 4.720 1 30 KJEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nncs3)cc2C#N)cc1 ZINC000095582287 562772497 /nfs/dbraw/zinc/77/24/97/562772497.db2.gz RVCZRNLEURTPLH-UHFFFAOYSA-N 0 2 520.518 4.905 1 30 KJEFLN Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N ZINC000095582570 562772586 /nfs/dbraw/zinc/77/25/86/562772586.db2.gz BCDWIQULXQSBHX-UHFFFAOYSA-N 0 2 521.502 4.907 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 ZINC000095582650 562772624 /nfs/dbraw/zinc/77/26/24/562772624.db2.gz FOCVKVDDEFPIMQ-UHFFFAOYSA-N 0 2 507.475 4.897 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cnn(CC(F)(F)F)c2N)cc1 ZINC000095582745 562772678 /nfs/dbraw/zinc/77/26/78/562772678.db2.gz BLNAOQMBILLPMB-UHFFFAOYSA-N 0 2 520.518 4.616 1 30 KJEFLN CSc1nc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)ns1 ZINC000095582801 562772727 /nfs/dbraw/zinc/77/27/27/562772727.db2.gz YMPWVWKEPIMWBR-UHFFFAOYSA-N 0 2 519.033 4.779 1 30 KJEFLN Cn1nccc1-c1cc(Cl)cc(Cl)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582981 562772792 /nfs/dbraw/zinc/77/27/92/562772792.db2.gz GZBNDMZUQUYAHF-UHFFFAOYSA-N 0 2 507.384 4.710 1 30 KJEFLN CSc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1 ZINC000095583097 562772845 /nfs/dbraw/zinc/77/28/45/562772845.db2.gz CGFMZRGDBUMZIQ-UHFFFAOYSA-N 0 2 519.033 4.779 1 30 KJEFLN CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1 ZINC000095583253 562772882 /nfs/dbraw/zinc/77/28/82/562772882.db2.gz XAJYJNIIFVOIGN-UHFFFAOYSA-N 0 2 520.518 4.905 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1-c1cn[nH]c1 ZINC000095583546 562772968 /nfs/dbraw/zinc/77/29/68/562772968.db2.gz JJDDATAJQDHXBR-UHFFFAOYSA-N 0 2 502.375 4.760 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Br)cc1-c1cc[nH]n1 ZINC000095583637 562772985 /nfs/dbraw/zinc/77/29/85/562772985.db2.gz QEIHLXSGDMEWSC-UHFFFAOYSA-N 0 2 502.375 4.760 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1cn[nH]c1 ZINC000095584032 562773101 /nfs/dbraw/zinc/77/31/01/562773101.db2.gz MTCVLWQDCBNERA-UHFFFAOYSA-N 0 2 549.375 4.603 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 ZINC000095584155 562773165 /nfs/dbraw/zinc/77/31/65/562773165.db2.gz HOAKDYSBAPPXIK-UHFFFAOYSA-N 0 2 507.475 4.897 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1c[nH]nc1N ZINC000095584200 562773180 /nfs/dbraw/zinc/77/31/80/562773180.db2.gz RODFZBLEMYFUEC-UHFFFAOYSA-N 0 2 507.384 4.887 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F ZINC000095584205 562773139 /nfs/dbraw/zinc/77/31/39/562773139.db2.gz FQQNDLOYVRZYEF-UHFFFAOYSA-N 0 2 524.481 4.568 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCOCC2)c1 ZINC000095584270 562773229 /nfs/dbraw/zinc/77/32/29/562773229.db2.gz VXJZZSIKLPNKHB-UHFFFAOYSA-N 0 2 555.041 4.555 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(I)cc1-c1cc[nH]n1 ZINC000095584437 562773268 /nfs/dbraw/zinc/77/32/68/562773268.db2.gz JDMQYHDRCVBMPB-UHFFFAOYSA-N 0 2 549.375 4.603 1 30 KJEFLN CC(C)Oc1cc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)n(C)n1 ZINC000095584683 562773356 /nfs/dbraw/zinc/77/33/56/562773356.db2.gz DWGILYGJBNKEBR-UHFFFAOYSA-N 0 2 513.576 4.935 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(C(F)(F)F)cc1-c1ccnnc1 ZINC000095584906 562773372 /nfs/dbraw/zinc/77/33/72/562773372.db2.gz PXDBEVLITPCTDL-UHFFFAOYSA-N 0 2 522.465 4.618 1 30 KJEFLN Cn1nccc1-c1cc(C#N)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F ZINC000095585052 562773445 /nfs/dbraw/zinc/77/34/45/562773445.db2.gz FHGASIFIHAASGH-UHFFFAOYSA-N 0 2 507.931 4.940 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(Cl)c(Cl)cc1-c1ccnnc1 ZINC000095585092 562773476 /nfs/dbraw/zinc/77/34/76/562773476.db2.gz LFSHIPHQZQGREW-UHFFFAOYSA-N 0 2 505.368 4.767 1 30 KJEFLN CC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095585140 562773467 /nfs/dbraw/zinc/77/34/67/562773467.db2.gz CAWAPTJVKNWIOR-UHFFFAOYSA-N 0 2 500.993 4.965 1 30 KJEFLN N#Cc1cncc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1 ZINC000095585202 562773524 /nfs/dbraw/zinc/77/35/24/562773524.db2.gz HLQASKFKKAGPQW-UHFFFAOYSA-N 0 2 528.497 4.955 1 30 KJEFLN Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N ZINC000095585382 562773573 /nfs/dbraw/zinc/77/35/73/562773573.db2.gz FASGTKSRQBQBCK-UHFFFAOYSA-N 0 2 581.392 4.752 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cn(CC(F)(F)F)nc2N)cc1 ZINC000095585664 562773659 /nfs/dbraw/zinc/77/36/59/562773659.db2.gz VUXQLTUTDXWYEQ-UHFFFAOYSA-N 0 2 520.518 4.616 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N2CCC2)c1 ZINC000095585769 562773707 /nfs/dbraw/zinc/77/37/07/562773707.db2.gz KEOKJMXTRFSSLU-UHFFFAOYSA-N 0 2 525.015 4.928 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1nncn1-c1ccccc1 ZINC000095585806 562773773 /nfs/dbraw/zinc/77/37/73/562773773.db2.gz SREBQGRZIIRIPX-UHFFFAOYSA-N 0 2 500.565 4.856 1 30 KJEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)c(F)cc1-c1ccnnc1 ZINC000095585843 562773757 /nfs/dbraw/zinc/77/37/57/562773757.db2.gz QICOTWYFLOKZMJ-UHFFFAOYSA-N 0 2 522.465 4.618 1 30 KJEFLN Cn1nccc1-c1ccc(C#N)cc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F ZINC000095585882 562773743 /nfs/dbraw/zinc/77/37/43/562773743.db2.gz ZVPPPCVHOIQMGD-UHFFFAOYSA-N 0 2 507.931 4.940 1 30 KJEFLN N#Cc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000095602627 562780151 /nfs/dbraw/zinc/78/01/51/562780151.db2.gz WSFYAPBIRUWNDB-LHHJGKSTSA-N 0 2 514.588 4.964 1 30 KJEFLN COc1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)n(C)n1 ZINC000095608637 562783612 /nfs/dbraw/zinc/78/36/12/562783612.db2.gz HUXVDANCOFCDKN-UHFFFAOYSA-N 0 2 501.977 4.670 1 30 KJEFLN CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095609768 562783988 /nfs/dbraw/zinc/78/39/88/562783988.db2.gz YAYWGSTYEKWOPL-PIXAVGEUSA-N 0 2 823.664 4.573 1 30 KJEFLN Cc1cccc(C)c1S(=O)(=O)/N=C(\O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)cc1 ZINC000095610262 562784278 /nfs/dbraw/zinc/78/42/78/562784278.db2.gz WEOJAQMCAMSPIJ-LJAQVGFWSA-N 0 2 746.786 4.899 1 30 KJEFLN Cc1cccc(C)c1S(=O)(=O)/N=C(\O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)cc1 ZINC000095610263 562784254 /nfs/dbraw/zinc/78/42/54/562784254.db2.gz WEOJAQMCAMSPIJ-GDLZYMKVSA-N 0 2 746.786 4.899 1 30 KJEFLN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(O)=NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000095611263 562784926 /nfs/dbraw/zinc/78/49/26/562784926.db2.gz JQLWOLKKQDGAPQ-BKHJTQGXSA-N 0 2 751.262 4.965 1 30 KJEFLN COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(O)=NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1 ZINC000095611431 562785040 /nfs/dbraw/zinc/78/50/40/562785040.db2.gz RECNHUSMYYMKKI-ASVWTAOFSA-N 0 2 809.298 4.752 1 30 KJEFLN NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1 ZINC000095611469 562785076 /nfs/dbraw/zinc/78/50/76/562785076.db2.gz GOAGYYXQSDTWIW-UHFFFAOYSA-N 0 2 781.448 4.934 1 30 KJEFLN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)[nH+]c3cccc(OC)c32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-] ZINC000095612745 562785813 /nfs/dbraw/zinc/78/58/13/562785813.db2.gz KVRSNBNZPZEWNN-QUGSCGKESA-N 0 2 753.897 4.630 1 30 KJEFLN COC(=O)c1ccc2nc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NC(O)=NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)oc2c1 ZINC000095613448 562786324 /nfs/dbraw/zinc/78/63/24/562786324.db2.gz CTTGHLSRCCAZJA-ASVWTAOFSA-N 0 2 809.298 4.752 1 30 KJEFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(C/C(=N/OC)C(C)(C)C)c2=O ZINC000096169978 562790942 /nfs/dbraw/zinc/79/09/42/562790942.db2.gz SACNYCFKNQEIEF-TZHWMEPESA-N 0 2 573.675 4.894 1 30 KJEFLN CCc1cc2c(s1)n(Cc1ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc1)c(=O)n(C/C(=N/OC)c1ccccc1)c2=O ZINC000096170003 562790992 /nfs/dbraw/zinc/79/09/92/562790992.db2.gz XLZYFTUSTGNPNQ-YLHCSOALSA-N 0 2 593.665 4.896 1 30 KJEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C/C(=N\OCC)C(F)(F)F)c2nc(C)nn21 ZINC000096178236 562792536 /nfs/dbraw/zinc/79/25/36/562792536.db2.gz SKIKGUWEUXMKQK-XBQJKBNESA-N 0 2 595.582 4.708 1 30 KJEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@@H](C)/C(C)=N/OCC)c2nc(C)nn21 ZINC000096178240 562792596 /nfs/dbraw/zinc/79/25/96/562792596.db2.gz SQMAYRLLCBOWMD-ZJBNTKRCSA-N 0 2 555.639 4.726 1 30 KJEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n([C@H](C)/C(C)=N/OCC)c2nc(C)nn21 ZINC000096178241 562792610 /nfs/dbraw/zinc/79/26/10/562792610.db2.gz SQMAYRLLCBOWMD-YWYBQLPVSA-N 0 2 555.639 4.726 1 30 KJEFLN CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC(=NOC)CC2)c2ncnn21 ZINC000096178289 562792614 /nfs/dbraw/zinc/79/26/14/562792614.db2.gz RQSJYTPYWHMPMU-UHFFFAOYSA-N 0 2 553.623 4.562 1 30 KJEFLN C=C1COC2(CCC(n3c4ncnn4c(CCC)c(Cc4ccc(-c5ccccc5-c5nc(=O)o[nH]5)cc4)c3=O)CC2)OC1 ZINC000096178320 562792682 /nfs/dbraw/zinc/79/26/82/562792682.db2.gz WNXBGBXTJUEOJV-UHFFFAOYSA-N 0 2 594.672 4.859 1 30 KJEFLN NC(=NC(=O)c1ccc(C(=O)NCc2cccc(NC(=O)OCc3ccccc3)c2)o1)NC(=O)OCc1ccccc1 ZINC000096928164 562802756 /nfs/dbraw/zinc/80/27/56/562802756.db2.gz UEIQQKDCIQCRJC-UHFFFAOYSA-N 0 2 569.574 4.544 1 30 KJEFLN COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)nc(OC)n1 ZINC000096934997 562803944 /nfs/dbraw/zinc/80/39/44/562803944.db2.gz FRCYJZPYYFIIQQ-UHFFFAOYSA-N 0 2 564.571 4.891 1 30 KJEFLN COc1ncnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccnc4cc(C(F)(F)F)ccc43)cc2)c1OC ZINC000096934998 562804010 /nfs/dbraw/zinc/80/40/10/562804010.db2.gz UXKJKZKMIRQMLQ-UHFFFAOYSA-N 0 2 564.571 4.891 1 30 KJEFLN CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000098083319 562805413 /nfs/dbraw/zinc/80/54/13/562805413.db2.gz FUOHAQCUKYPCIB-KRWDZBQOSA-N 0 2 501.599 4.580 1 30 KJEFLN CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C ZINC000098083320 562805417 /nfs/dbraw/zinc/80/54/17/562805417.db2.gz FUOHAQCUKYPCIB-QGZVFWFLSA-N 0 2 501.599 4.580 1 30 KJEFLN CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)cc2)s1 ZINC000101641196 562811460 /nfs/dbraw/zinc/81/14/60/562811460.db2.gz NPXKENJJDXMZIQ-FSJBWODESA-N 0 2 503.009 4.505 1 30 KJEFLN O=c1cc(-c2ccc(OC3C(=O)C[C@H]4OC(c5ccc(O)cc5)=CC(=O)[C@@H]4C3=O)cc2)oc2cc(O)cc(O)c12 ZINC000101966039 562812418 /nfs/dbraw/zinc/81/24/18/562812418.db2.gz KJUSDTQGXIELJD-IAPPQJPRSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(OC4C(=O)C[C@H]5OC(c6ccc(O)cc6)=CC(=O)[C@@H]5C4=O)cc3)cc(O)c1-2 ZINC000101966039 562812417 /nfs/dbraw/zinc/81/24/17/562812417.db2.gz KJUSDTQGXIELJD-IAPPQJPRSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(-c2ccc(OC3C(=O)C[C@H]4OC(c5ccc(O)cc5)=CC(=O)[C@H]4C3=O)cc2)oc2cc(O)cc(O)c12 ZINC000101966041 562812434 /nfs/dbraw/zinc/81/24/34/562812434.db2.gz KJUSDTQGXIELJD-IXCJQBJRSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(OC4C(=O)C[C@H]5OC(c6ccc(O)cc6)=CC(=O)[C@H]5C4=O)cc3)cc(O)c1-2 ZINC000101966041 562812433 /nfs/dbraw/zinc/81/24/33/562812433.db2.gz KJUSDTQGXIELJD-IXCJQBJRSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(-c2ccc(OC3C(=O)C[C@@H]4OC(c5ccc(O)cc5)=CC(=O)[C@@H]4C3=O)cc2)oc2cc(O)cc(O)c12 ZINC000101966044 562812403 /nfs/dbraw/zinc/81/24/03/562812403.db2.gz KJUSDTQGXIELJD-XCZPVHLTSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(OC4C(=O)C[C@@H]5OC(c6ccc(O)cc6)=CC(=O)[C@@H]5C4=O)cc3)cc(O)c1-2 ZINC000101966044 562812402 /nfs/dbraw/zinc/81/24/02/562812402.db2.gz KJUSDTQGXIELJD-XCZPVHLTSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(-c2ccc(OC3C(=O)C[C@@H]4OC(c5ccc(O)cc5)=CC(=O)[C@H]4C3=O)cc2)oc2cc(O)cc(O)c12 ZINC000101966046 562812430 /nfs/dbraw/zinc/81/24/30/562812430.db2.gz KJUSDTQGXIELJD-XTEPFMGCSA-N 0 2 540.480 4.806 1 30 KJEFLN O=c1cc(O)cc2oc(-c3ccc(OC4C(=O)C[C@@H]5OC(c6ccc(O)cc6)=CC(=O)[C@H]5C4=O)cc3)cc(O)c1-2 ZINC000101966046 562812429 /nfs/dbraw/zinc/81/24/29/562812429.db2.gz KJUSDTQGXIELJD-XTEPFMGCSA-N 0 2 540.480 4.806 1 30 KJEFLN O=C(C=C(O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102943868 562813662 /nfs/dbraw/zinc/81/36/62/562813662.db2.gz FMUSAQBCSGFOKE-UHFFFAOYSA-N 0 2 506.436 4.704 1 30 KJEFLN CCOP(=O)(CC(=O)C1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc2ccccc2)C1=O)OCC ZINC000102965509 562813771 /nfs/dbraw/zinc/81/37/71/562813771.db2.gz DWDQKTJVURHNBA-RZRVEKSFSA-N 0 2 538.578 4.740 1 30 KJEFLN CCOP(=O)(CC(=O)C1C(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)N(Cc2ccccc2)C1=O)OCC ZINC000102965510 562813788 /nfs/dbraw/zinc/81/37/88/562813788.db2.gz DWDQKTJVURHNBA-VWKSNAFDSA-N 0 2 538.578 4.740 1 30 KJEFLN C/C(=N\n1c(/N=C/c2cccc([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103176150 562815077 /nfs/dbraw/zinc/81/50/77/562815077.db2.gz DJDWCLYITZQTSQ-PXFBKDBBSA-N 0 2 542.515 4.772 1 30 KJEFLN C/C(=N\n1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103176152 562815097 /nfs/dbraw/zinc/81/50/97/562815097.db2.gz XSMDPJOMEBGZGP-PXFBKDBBSA-N 0 2 542.515 4.772 1 30 KJEFLN C/C(=N\n1c(/N=C/c2ccccc2O)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103215019 562817005 /nfs/dbraw/zinc/81/70/05/562817005.db2.gz LLQYHAMTGKVGJL-PXFBKDBBSA-N 0 2 513.517 4.569 1 30 KJEFLN C/C(=N\n1c(/N=C/c2cccc(O)c2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103215023 562816966 /nfs/dbraw/zinc/81/69/66/562816966.db2.gz LZNVQCOBPCKHHN-PXFBKDBBSA-N 0 2 513.517 4.569 1 30 KJEFLN C/C(=N\n1c(/N=C/c2ccc(O)cc2)c(C#N)c(-c2ccccc2O)c(C#N)c1=O)c1nc2ccccc2[nH]1 ZINC000103215025 562816991 /nfs/dbraw/zinc/81/69/91/562816991.db2.gz QAGSGSCECDUSKA-PXFBKDBBSA-N 0 2 513.517 4.569 1 30 KJEFLN COc1cc(/C=N/c2c(C#N)c(-c3ccccc3O)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)ccc1O ZINC000103215659 562817095 /nfs/dbraw/zinc/81/70/95/562817095.db2.gz CZXIMKNURFWEBT-ZTYKHXBDSA-N 0 2 543.543 4.578 1 30 KJEFLN COc1cc(/C=N/c2c(C#N)c(-c3ccccc3O)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000103215661 562817060 /nfs/dbraw/zinc/81/70/60/562817060.db2.gz PQPYLWJOKIKMLG-KFXNFHRMSA-N 0 2 587.596 4.889 1 30 KJEFLN CC(C)(C)OC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(OCCNC(=O)C(F)(F)F)ccc3Cl)sc2C1 ZINC000103258775 562821059 /nfs/dbraw/zinc/82/10/59/562821059.db2.gz OCTWCBRMWSZEBX-UHFFFAOYSA-N 0 2 572.993 4.876 1 30 KJEFLN CC(C)(C)OC(=O)N[C@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12 ZINC000150599906 562847070 /nfs/dbraw/zinc/84/70/70/562847070.db2.gz XCLWZPPKPAYIQR-KKYNAJBLSA-N 0 2 759.857 4.737 1 30 KJEFLN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000161961425 562849231 /nfs/dbraw/zinc/84/92/31/562849231.db2.gz PMIZDVKBNHXUSE-TXBLBZAXSA-N 0 2 727.859 4.641 1 30 KJEFLN CCC[C@H](C)C=C(C)C=CC(=O)CC1C(=O)C(=O)[C@](O)(C(C)=O)C1c1cc(O)c(O)cc1C1=C(O)C(=Cc2ccc(O)cc2)OC1=O ZINC000169323199 562857001 /nfs/dbraw/zinc/85/70/01/562857001.db2.gz REIDNMHXVPGRKM-LOROLPFRSA-N 0 2 644.673 4.586 1 30 KJEFLN CCC[C@H](C)C=C(C)C=CC(=O)CC1C(=O)C(=O)[C@@](O)(C(C)=O)C1c1cc(O)c(O)cc1C1=C(O)C(=Cc2ccc(O)cc2)OC1=O ZINC000169323202 562856978 /nfs/dbraw/zinc/85/69/78/562856978.db2.gz REIDNMHXVPGRKM-GHCIVJPCSA-N 0 2 644.673 4.586 1 30 KJEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342496 562861020 /nfs/dbraw/zinc/86/10/20/562861020.db2.gz IPRQIYMDZPQRFL-OAFMDPJFSA-N 0 2 544.604 4.726 1 30 KJEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2C(=O)O[C@@H](CO)C2=O)c1 ZINC000169342496 562861019 /nfs/dbraw/zinc/86/10/19/562861019.db2.gz IPRQIYMDZPQRFL-OAFMDPJFSA-N 0 2 544.604 4.726 1 30 KJEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2C(=O)OC(CO)C2=O)c1 ZINC000169342497 562861032 /nfs/dbraw/zinc/86/10/32/562861032.db2.gz IPRQIYMDZPQRFL-XBKCOONKSA-N 0 2 544.604 4.726 1 30 KJEFLN Cc1cccc(CNC(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2C(=O)O[C@H](CO)C2=O)c1 ZINC000169342497 562861031 /nfs/dbraw/zinc/86/10/31/562861031.db2.gz IPRQIYMDZPQRFL-XBKCOONKSA-N 0 2 544.604 4.726 1 30 KJEFLN C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc[nH+]c3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000169365094 562864434 /nfs/dbraw/zinc/86/44/34/562864434.db2.gz PMIZDVKBNHXUSE-GKRHKQTPSA-N 0 2 727.859 4.641 1 30 KJEFLN CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369251 562864669 /nfs/dbraw/zinc/86/46/69/562864669.db2.gz ZCRUYRUPUFJGNS-KDCSTBCASA-N 0 2 805.649 4.843 1 30 KJEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])cc2)C1=O ZINC000169707573 562870056 /nfs/dbraw/zinc/87/00/56/562870056.db2.gz IBHOBFWGOIHYOQ-DYESRHJHSA-N 0 2 583.016 4.640 1 30 KJEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])cc2)C1=O ZINC000169707574 562870070 /nfs/dbraw/zinc/87/00/70/562870070.db2.gz IBHOBFWGOIHYOQ-UTKZUKDTSA-N 0 2 583.016 4.640 1 30 KJEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])cc2)C1=O ZINC000169707575 562870045 /nfs/dbraw/zinc/87/00/45/562870045.db2.gz ZWJFXNRTVBIRSK-OXQOHEQNSA-N 0 2 601.006 4.779 1 30 KJEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])cc2)C1=O ZINC000169707576 562870077 /nfs/dbraw/zinc/87/00/77/562870077.db2.gz ZWJFXNRTVBIRSK-UZLBHIALSA-N 0 2 601.006 4.779 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])s1 ZINC000169707585 562870131 /nfs/dbraw/zinc/87/01/31/562870131.db2.gz QZOIIYRRFFWCBZ-WIYYLYMNSA-N 0 2 585.082 4.952 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])s1 ZINC000169707586 562870107 /nfs/dbraw/zinc/87/01/07/562870107.db2.gz QZOIIYRRFFWCBZ-GHTZIAJQSA-N 0 2 585.082 4.952 1 30 KJEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O ZINC000169707587 562870101 /nfs/dbraw/zinc/87/01/01/562870101.db2.gz ITTFWXDRJJVNPO-XMSQKQJNSA-N 0 2 597.043 4.569 1 30 KJEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O ZINC000169707588 562870109 /nfs/dbraw/zinc/87/01/09/562870109.db2.gz ITTFWXDRJJVNPO-GCJKJVERSA-N 0 2 597.043 4.569 1 30 KJEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O ZINC000169707589 562870088 /nfs/dbraw/zinc/87/00/88/562870088.db2.gz UMCXBBMZQWEAHW-DYESRHJHSA-N 0 2 615.033 4.708 1 30 KJEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(CC(=O)[O-])cc2)C1=O ZINC000169707590 562870129 /nfs/dbraw/zinc/87/01/29/562870129.db2.gz UMCXBBMZQWEAHW-UTKZUKDTSA-N 0 2 615.033 4.708 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2cc(F)cc(F)c2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(O)c1 ZINC000169707593 562870119 /nfs/dbraw/zinc/87/01/19/562870119.db2.gz XOLVVPJVGKWJAQ-HOYKHHGWSA-N 0 2 631.032 4.875 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2cc(F)cc(F)c2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(O)c1 ZINC000169707594 562870105 /nfs/dbraw/zinc/87/01/05/562870105.db2.gz XOLVVPJVGKWJAQ-MHECFPHRSA-N 0 2 631.032 4.875 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)[O-])cc1 ZINC000169707603 562870097 /nfs/dbraw/zinc/87/00/97/562870097.db2.gz DZBVADVKQFGEER-ZEQKJWHPSA-N 0 2 593.080 4.820 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(CC(=O)[O-])cc1 ZINC000169707604 562870137 /nfs/dbraw/zinc/87/01/37/562870137.db2.gz DZBVADVKQFGEER-JYFHCDHNSA-N 0 2 593.080 4.820 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)[O-])c1 ZINC000169707610 562870092 /nfs/dbraw/zinc/87/00/92/562870092.db2.gz WHRJFSQXYYUJCK-RCZVLFRGSA-N 0 2 579.053 4.891 1 30 KJEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)[O-])c1 ZINC000169707612 562870117 /nfs/dbraw/zinc/87/01/17/562870117.db2.gz WHRJFSQXYYUJCK-WIOPSUGQSA-N 0 2 579.053 4.891 1 30 KJEFLN C=C(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc43)cc2)CC1)C(F)(F)F ZINC000217628596 562877651 /nfs/dbraw/zinc/87/76/51/562877651.db2.gz XAAJCZYTRPZEHJ-UHFFFAOYSA-N 0 2 525.574 4.573 1 30 KJEFLN N#Cc1cc(NS(=O)(=O)c2cccc3cccnc32)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000221267596 562878941 /nfs/dbraw/zinc/87/89/41/562878941.db2.gz BFXWPVNBCLFTLQ-UHFFFAOYSA-N 0 2 547.036 4.684 1 30 KJEFLN CCC[C@H](C)C=C(C)C=CC(=O)CC1C(=O)C(=O)[C@@](O)(C(C)=O)C1c1cc(O)c(O)cc1C1=C(O)C(=Cc2ccc(O)cc2)OC1=O ZINC000221589452 562879081 /nfs/dbraw/zinc/87/90/81/562879081.db2.gz REIDNMHXVPGRKM-OWXVYGGUSA-N 0 2 644.673 4.586 1 30 KJEFLN CCC[C@H](C)C=C(C)C=CC(=O)CC1C(=O)C(=O)[C@](O)(C(C)=O)C1c1cc(O)c(O)cc1C1=C(O)C(=Cc2ccc(O)cc2)OC1=O ZINC000221589554 562879077 /nfs/dbraw/zinc/87/90/77/562879077.db2.gz REIDNMHXVPGRKM-QZTMWEBXSA-N 0 2 644.673 4.586 1 30 KJEFLN CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1 ZINC000653689460 562906676 /nfs/dbraw/zinc/90/66/76/562906676.db2.gz YLOHWEBOWAAUCC-UHFFFAOYSA-N 0 2 621.666 4.510 1 30 KJEFLN COc1ccc(Cc2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2I)cc1OC ZINC000653705303 562907664 /nfs/dbraw/zinc/90/76/64/562907664.db2.gz IYDSCMOBBJXIKT-UHFFFAOYSA-N 0 2 519.364 4.559 1 30 KJEFLN CC(=NNc1ccc(C(N)=S)cc1)c1cc2c(C)cc(=O)oc2c(C(C)=NNc2ccc(C(N)=S)cc2)c1O ZINC000653810063 562913819 /nfs/dbraw/zinc/91/38/19/562913819.db2.gz SLKRXKQXTDMUCW-IHXWQEJPSA-N 0 2 558.689 4.748 1 30 KJEFLN CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCN(C(=O)OCC)CC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 ZINC000095568755 562766914 /nfs/dbraw/zinc/76/69/14/562766914.db2.gz MFHJZNXXYKXCFQ-WVXBCFDCSA-N 0 2 547.737 4.750 3 30 KJEFLN