smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072351761 518863465 /nfs/dbraw/zinc/86/34/65/518863465.db2.gz NURAJCKFHLWDMP-DEOSSOPVSA-N 0 1 443.551 3.677 40 30 IHEBMN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013451958 524052162 /nfs/dbraw/zinc/05/21/62/524052162.db2.gz JPBFCSXOXUSSAX-DEOSSOPVSA-N 0 1 448.563 3.858 40 30 IHEBMN N#C[C@@H]1C2=C(CCCC2)S[C@@H]1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741411 556214335 /nfs/dbraw/zinc/21/43/35/556214335.db2.gz PREOJHRYJAPVSM-PJGXRSCFSA-N 0 1 444.969 3.815 40 30 IHEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408741493 556214341 /nfs/dbraw/zinc/21/43/41/556214341.db2.gz MHFVOSDUQOKLRX-VPNURPJOSA-N 0 1 446.326 3.614 40 30 IHEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000794958 556695448 /nfs/dbraw/zinc/69/54/48/556695448.db2.gz YRDOQMDKKOFQEV-DYESRHJHSA-N 0 1 441.455 3.600 40 30 IHEBMN N#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408844524 556868273 /nfs/dbraw/zinc/86/82/73/556868273.db2.gz DMXBNIXVLSUHER-JLHYYAGUSA-N 0 1 432.288 3.727 40 30 IHEBMN O=[N+]([O-])c1ccc(Sc2ncccn2)c(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000409120397 556961353 /nfs/dbraw/zinc/96/13/53/556961353.db2.gz VTFLNWDZOQMTHZ-KEBDBYFISA-N 0 1 441.385 3.798 40 30 IHEBMN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409284219 557048963 /nfs/dbraw/zinc/04/89/63/557048963.db2.gz UNHQPEZQCSUXSY-UHFFFAOYSA-N 0 1 445.273 3.953 40 30 IHEBMN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409303356 557056021 /nfs/dbraw/zinc/05/60/21/557056021.db2.gz ILCTZSNGXQJENF-UHFFFAOYSA-N 0 1 431.246 3.778 40 30 IHEBMN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000019015766 568853176 /nfs/dbraw/zinc/85/31/76/568853176.db2.gz OSFDBQPEKNMBQL-AREMUKBSSA-N 0 1 428.536 3.844 40 30 IHEBMN C=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257223637 568921950 /nfs/dbraw/zinc/92/19/50/568921950.db2.gz DYGIZTBKUBOITN-XMMPIXPASA-N 0 1 443.551 3.677 40 30 IHEBMN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2ccn[nH]2)C1 ZINC000072390556 518930684 /nfs/dbraw/zinc/93/06/84/518930684.db2.gz TVWFNPGQVXKQBN-SANMLTNESA-N 0 1 428.536 3.762 40 30 IHEBMN C=CCc1c(COC)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000022448676 519122695 /nfs/dbraw/zinc/12/26/95/519122695.db2.gz WHLOHAXOKGFKRB-UHFFFAOYSA-N 0 1 430.552 3.556 40 30 IHEBMN CCCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000013306194 521117709 /nfs/dbraw/zinc/11/77/09/521117709.db2.gz UFXSHRWWXSYDKO-KWJZBXMYSA-N 0 1 445.566 3.874 40 30 IHEBMN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC)cc1 ZINC000006621170 556098460 /nfs/dbraw/zinc/09/84/60/556098460.db2.gz AJAWYQHGMORABC-NRFANRHFSA-N 0 1 425.481 3.709 40 30 IHEBMN N#CCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000408843050 556869534 /nfs/dbraw/zinc/86/95/34/556869534.db2.gz CYHIJDFPWDDXMV-ZRDIBKRKSA-N 0 1 432.288 3.727 40 30 IHEBMN COCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000100331151 557257805 /nfs/dbraw/zinc/25/78/05/557257805.db2.gz JJPTZNBDQKJBEI-MSYUKONTSA-N 0 1 429.454 3.559 40 30 IHEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740534 556212927 /nfs/dbraw/zinc/21/29/27/556212927.db2.gz GTEORTLETULCNG-XYHOIZSOSA-N 0 1 446.326 3.614 40 30 IHEBMN C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccccc2OCC#N)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576081 556616186 /nfs/dbraw/zinc/61/61/86/556616186.db2.gz IAVMJBOYQOWAFQ-KIEYOYQXSA-N 0 1 433.508 3.656 40 30 IHEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000409071290 556945361 /nfs/dbraw/zinc/94/53/61/556945361.db2.gz JELPJMQHYRWGCW-UHFFFAOYSA-N 0 1 440.883 3.796 40 30 IHEBMN CC([NH+]=Nc1nnc(SCC(=O)NCc2ccco2)[n-]1)C12CC3CC(CC(C3)C1)C2 ZINC000020159881 556993487 /nfs/dbraw/zinc/99/34/87/556993487.db2.gz DGHQFJPJPKPTQA-ZMOGYAJESA-N 0 1 428.562 3.810 40 30 IHEBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)c1 ZINC000014137144 557423006 /nfs/dbraw/zinc/42/30/06/557423006.db2.gz OPYXPLJBKJUOIK-UHFFFAOYSA-N 0 1 429.889 3.745 40 30 IHEBMN C=CCn1cc(C[N@H+]2CCC[C@@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1 ZINC000245227804 569205150 /nfs/dbraw/zinc/20/51/50/569205150.db2.gz VUYUDIDMLKQTLW-QPPBQGQZSA-N 0 1 440.519 3.767 40 30 IHEBMN CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(OC)cc3[nH]2)c(C#N)c1C ZINC000032697749 569243583 /nfs/dbraw/zinc/24/35/83/569243583.db2.gz VIWPIOKUCCFEMI-UHFFFAOYSA-N 0 1 430.511 3.721 40 30 IHEBMN N#Cc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000010150674 132335015 /nfs/dbraw/zinc/33/50/15/132335015.db2.gz IQTMCWRNJPBHIB-UHFFFAOYSA-N 0 1 438.531 3.910 40 30 IHEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702706 556106816 /nfs/dbraw/zinc/10/68/16/556106816.db2.gz PCGVKOHSKVABKV-NRFANRHFSA-N 0 1 437.492 3.867 40 30 IHEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000794954 556695513 /nfs/dbraw/zinc/69/55/13/556695513.db2.gz SDIATCKDAFPGTG-DYESRHJHSA-N 0 1 441.455 3.600 40 30 IHEBMN COCCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408939770 556896491 /nfs/dbraw/zinc/89/64/91/556896491.db2.gz UICBBRKSTFMKNH-WJACMBERSA-N 0 1 443.481 3.950 40 30 IHEBMN C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409046683 556929048 /nfs/dbraw/zinc/92/90/48/556929048.db2.gz LELFLIJBQIJKTF-LICLKQGHSA-N 0 1 443.297 3.946 40 30 IHEBMN CC(=O)Nc1cccc(-c2n[nH]c(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)c1 ZINC000408639189 569286450 /nfs/dbraw/zinc/28/64/50/569286450.db2.gz WCFBWDCXQOUKHE-UHFFFAOYSA-N 0 1 426.889 3.686 40 30 IHEBMN Cc1nc2sccn2c1CN1CCC[C@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585293866 569584812 /nfs/dbraw/zinc/58/48/12/569584812.db2.gz BGALOOMRZXTOSC-HNNXBMFYSA-N 0 1 435.582 4.551 40 30 IHEBMN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC)cc1 ZINC000006621166 556098574 /nfs/dbraw/zinc/09/85/74/556098574.db2.gz AJAWYQHGMORABC-OAQYLSRUSA-N 0 1 425.481 3.709 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408744446 556225198 /nfs/dbraw/zinc/22/51/98/556225198.db2.gz ZVWONRVBOOEKRK-UMXKZIAQSA-N 0 1 436.718 3.869 40 30 IHEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000794962 556695465 /nfs/dbraw/zinc/69/54/65/556695465.db2.gz FGHUOVBAQWCKLF-DYESRHJHSA-N 0 1 441.455 3.600 40 30 IHEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006445180 556833190 /nfs/dbraw/zinc/83/31/90/556833190.db2.gz ZNPOPZGYXXFWDN-NRFANRHFSA-N 0 1 432.407 3.728 40 30 IHEBMN CN(C)c1nc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)nc(NCc2ccccc2)n1 ZINC000006878720 556840147 /nfs/dbraw/zinc/84/01/47/556840147.db2.gz UAXSEFILZLZRBV-WSDLNYQXSA-N 0 1 426.868 3.557 40 30 IHEBMN C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760557 518323049 /nfs/dbraw/zinc/32/30/49/518323049.db2.gz FMBQEBZNIJZUHG-HXUWFJFHSA-N 0 1 444.535 3.622 40 30 IHEBMN C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760557 518323056 /nfs/dbraw/zinc/32/30/56/518323056.db2.gz FMBQEBZNIJZUHG-HXUWFJFHSA-N 0 1 444.535 3.622 40 30 IHEBMN COc1ccc([N+](=O)[O-])cc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCCCC2)n1 ZINC000038780390 525452849 /nfs/dbraw/zinc/45/28/49/525452849.db2.gz JUMNNLCSWAOSBY-HAHDFKILSA-N 0 1 448.487 3.968 40 30 IHEBMN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409336316 557072875 /nfs/dbraw/zinc/07/28/75/557072875.db2.gz RNVUMPWSTGVPOP-UHFFFAOYSA-N 0 1 445.273 3.998 40 30 IHEBMN C=CCN1CCN(C(=O)c2ccn[nH]2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O ZINC000019015253 518863111 /nfs/dbraw/zinc/86/31/11/518863111.db2.gz CBBAPZHHOURTSO-HXUWFJFHSA-N 0 1 432.499 3.545 40 30 IHEBMN N#C[C@@H]1C2=C(CCCC2)S[C@H]1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741420 556214346 /nfs/dbraw/zinc/21/43/46/556214346.db2.gz PREOJHRYJAPVSM-UWYQPUPCSA-N 0 1 444.969 3.815 40 30 IHEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(C)c3)C(=O)NC2=S)cc1 ZINC000408762437 556760147 /nfs/dbraw/zinc/76/01/47/556760147.db2.gz BEYOCIXEMJAWKF-IZBZYRJBSA-N 0 1 430.327 3.832 40 30 IHEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000409063926 556940560 /nfs/dbraw/zinc/94/05/60/556940560.db2.gz AQJFAARNCBZHEC-UHFFFAOYSA-N 0 1 440.883 3.796 40 30 IHEBMN O=S(=O)(Oc1c(Br)cc(Br)cc1/C=N/O)c1ccccc1 ZINC000409066794 556941839 /nfs/dbraw/zinc/94/18/39/556941839.db2.gz PMUKVWQIZZHGDF-LZYBPNLTSA-N 0 1 435.093 3.787 40 30 IHEBMN CCOc1cc(C=Nn2c(CC)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1 ZINC000057618224 557255561 /nfs/dbraw/zinc/25/55/61/557255561.db2.gz GOVGRYWKTCYRAG-LPYMAVHISA-N 0 1 425.514 3.801 40 30 IHEBMN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013451959 524033683 /nfs/dbraw/zinc/03/36/83/524033683.db2.gz JPBFCSXOXUSSAX-XMMPIXPASA-N 0 1 448.563 3.858 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739978 556211269 /nfs/dbraw/zinc/21/12/69/556211269.db2.gz CDNMPUBPVIFCDK-RVQTXVGNSA-N 0 1 437.264 3.668 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408739891 556211286 /nfs/dbraw/zinc/21/12/86/556211286.db2.gz BLVZBZOVNVCRHB-UMXKZIAQSA-N 0 1 436.718 3.869 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000408742456 556215571 /nfs/dbraw/zinc/21/55/71/556215571.db2.gz RAWUCOAWTMHANU-AHURVMIPSA-N 0 1 436.718 3.869 40 30 IHEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408809793 556862140 /nfs/dbraw/zinc/86/21/40/556862140.db2.gz JEGXKXATWJWUJL-RCCKNPSSSA-N 0 1 426.497 3.992 40 30 IHEBMN CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2O)S/C1=N/c1ccc(OC)cc1 ZINC000409228639 557015293 /nfs/dbraw/zinc/01/52/93/557015293.db2.gz BWRICKHVMJNOJC-POFMJUNKSA-N 0 1 429.454 3.942 40 30 IHEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)cc2)c1 ZINC000008022844 557168805 /nfs/dbraw/zinc/16/88/05/557168805.db2.gz OTMXHQFQLNOBAB-NRFANRHFSA-N 0 1 425.481 3.794 40 30 IHEBMN C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+](C[C@H]4CC=CCC4)C3)[n-]n2c1=O ZINC000257249850 568921916 /nfs/dbraw/zinc/92/19/16/568921916.db2.gz JJZRFZFCDWCGLK-VQTJNVASSA-N 0 1 437.588 3.514 40 30 IHEBMN CCCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O ZINC000013306144 521119302 /nfs/dbraw/zinc/11/93/02/521119302.db2.gz AIRFQCNXBBRVAM-SXZORUHJSA-N 0 1 431.539 3.566 40 30 IHEBMN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000006406269 556834170 /nfs/dbraw/zinc/83/41/70/556834170.db2.gz TUINWTOBLHQODV-AVRDEDQJSA-N 0 1 437.492 3.770 40 30 IHEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O ZINC000408813005 556861061 /nfs/dbraw/zinc/86/10/61/556861061.db2.gz CRKIXTUIMNAGJJ-RCCKNPSSSA-N 0 1 442.496 3.692 40 30 IHEBMN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc([N+](=O)[O-])c1O ZINC000037342269 569149020 /nfs/dbraw/zinc/14/90/20/569149020.db2.gz CXDUGZYOGIVLKU-RQZCQDPDSA-N 0 1 425.422 3.807 40 30 IHEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408740531 556213025 /nfs/dbraw/zinc/21/30/25/556213025.db2.gz GTEORTLETULCNG-BTZNOAQDSA-N 0 1 446.326 3.614 40 30 IHEBMN Cc1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408742134 556215664 /nfs/dbraw/zinc/21/56/64/556215664.db2.gz POAKXWISEDUXAH-SBUZPKSBSA-N 0 1 430.327 3.832 40 30 IHEBMN C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000008300683 291364350 /nfs/dbraw/zinc/36/43/50/291364350.db2.gz IPUHKPLZBHMYNK-SDHSZQHLSA-N 0 1 441.579 3.967 40 30 biogenic,in-vitro IHEBMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1 ZINC000000703104 556691958 /nfs/dbraw/zinc/69/19/58/556691958.db2.gz VXQFKJGCCBCXHX-GQWAEJPESA-N 0 1 425.506 3.829 40 30 IHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409225161 557013700 /nfs/dbraw/zinc/01/37/00/557013700.db2.gz JMZANQBXBDWDIC-CXUHLZMHSA-N 0 1 442.924 3.922 40 30 IHEBMN O=C(CSc1nnc(N=[NH+]C2CCCCC2)[n-]1)NCc1cccc(C(F)(F)F)c1 ZINC000020437046 557016925 /nfs/dbraw/zinc/01/69/25/557016925.db2.gz UQVDAMWBMYWWPL-UHFFFAOYSA-N 0 1 426.468 3.964 40 30 IHEBMN Cc1nc2sccn2c1CN1CCC[C@@H](c2csc(Nc3ccc(C#N)nc3)n2)C1 ZINC000585293869 569584809 /nfs/dbraw/zinc/58/48/09/569584809.db2.gz BGALOOMRZXTOSC-OAHLLOKOSA-N 0 1 435.582 4.551 40 30 IHEBMN C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760542 518326475 /nfs/dbraw/zinc/32/64/75/518326475.db2.gz FMBQEBZNIJZUHG-FQEVSTJZSA-N 0 1 444.535 3.622 40 30 IHEBMN C#CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1OCC ZINC000057760542 518326481 /nfs/dbraw/zinc/32/64/81/518326481.db2.gz FMBQEBZNIJZUHG-FQEVSTJZSA-N 0 1 444.535 3.622 40 30 IHEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000006196012 520782797 /nfs/dbraw/zinc/78/27/97/520782797.db2.gz BZAGBJSQVBNLNO-UWJYYQICSA-N 0 1 441.455 3.687 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739979 556211234 /nfs/dbraw/zinc/21/12/34/556211234.db2.gz CDNMPUBPVIFCDK-WUWVFJBVSA-N 0 1 437.264 3.668 40 30 IHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000408739937 556211262 /nfs/dbraw/zinc/21/12/62/556211262.db2.gz BVRJXJMIGIKGLP-CTJICSLTSA-N 0 1 430.327 3.832 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408742838 556216125 /nfs/dbraw/zinc/21/61/25/556216125.db2.gz SXFMCZYVPLMRTC-UMXKZIAQSA-N 0 1 436.718 3.869 40 30 IHEBMN C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 ZINC000409072294 556946052 /nfs/dbraw/zinc/94/60/52/556946052.db2.gz JPKJYNZLFLMUSC-UHFFFAOYSA-N 0 1 440.883 3.796 40 30 IHEBMN CC(=O)Nc1cccc(NC(=O)CCSc2n[nH]c(N=NC=CCc3ccccc3)n2)c1 ZINC000020310194 557007357 /nfs/dbraw/zinc/00/73/57/557007357.db2.gz JABKCNZHKOZQDF-QJYQRYIGSA-N 0 1 449.540 3.995 40 30 IHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OCC)c1O ZINC000409249577 557030269 /nfs/dbraw/zinc/03/02/69/557030269.db2.gz NNNWDAUAYOGNBW-LDADJPATSA-N 0 1 436.533 3.968 40 30 IHEBMN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000409326367 557067362 /nfs/dbraw/zinc/06/73/62/557067362.db2.gz AZOCSVYHECPYOD-LFIBNONCSA-N 0 1 432.548 3.868 40 30 IHEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000017746854 557493762 /nfs/dbraw/zinc/49/37/62/557493762.db2.gz BZAGBJSQVBNLNO-LAUBAEHRSA-N 0 1 441.455 3.687 40 30 IHEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676334 560094628 /nfs/dbraw/zinc/09/46/28/560094628.db2.gz JGLHGMJOXBDZTE-NRFANRHFSA-N 0 1 439.441 3.543 40 30 biogenic,in-vitro IHEBMN Cc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000015675818 560094903 /nfs/dbraw/zinc/09/49/03/560094903.db2.gz YPUKHQYBWQTYSX-FQEVSTJZSA-N 0 1 425.452 3.971 40 30 biogenic,in-vitro IHEBMN N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000409207715 569287329 /nfs/dbraw/zinc/28/73/29/569287329.db2.gz YDDCKPHHLQCTOU-XKZIYDEJSA-N 0 1 438.487 3.966 40 30 IHEBMN CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000035353070 556081382 /nfs/dbraw/zinc/08/13/82/556081382.db2.gz USSIIMQPYSYQPO-AIUYMRRNSA-N 0 1 432.523 3.902 40 30 IHEBMN C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000408813003 556861077 /nfs/dbraw/zinc/86/10/77/556861077.db2.gz CQRBJHZCSWYYAW-XSFVSMFZSA-N 0 1 431.517 3.976 40 30 IHEBMN C=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257223636 568921895 /nfs/dbraw/zinc/92/18/95/568921895.db2.gz DYGIZTBKUBOITN-DEOSSOPVSA-N 0 1 443.551 3.677 40 30 IHEBMN C=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000072351762 518863763 /nfs/dbraw/zinc/86/37/63/518863763.db2.gz NURAJCKFHLWDMP-XMMPIXPASA-N 0 1 443.551 3.677 40 30 IHEBMN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2ccn[nH]2)C1 ZINC000072391209 518931206 /nfs/dbraw/zinc/93/12/06/518931206.db2.gz AMSVBNMNWZXSOX-DEOSSOPVSA-N 0 1 434.565 3.906 40 30 IHEBMN Cc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1C ZINC000408740841 556213045 /nfs/dbraw/zinc/21/30/45/556213045.db2.gz IKYXUFNFYKLYIB-SBUZPKSBSA-N 0 1 430.327 3.832 40 30 IHEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Br)c(C)c3)C(=O)NC2=S)cc1 ZINC000408762441 556760171 /nfs/dbraw/zinc/76/01/71/556760171.db2.gz BEYOCIXEMJAWKF-UNUHRMFVSA-N 0 1 430.327 3.832 40 30 IHEBMN CCCCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000006300554 556832108 /nfs/dbraw/zinc/83/21/08/556832108.db2.gz UFXSHRWWXSYDKO-VZMFNRANSA-N 0 1 445.566 3.874 40 30 IHEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741338 556213860 /nfs/dbraw/zinc/21/38/60/556213860.db2.gz LHFJOFPFDYCVSW-ZMPUUUETSA-N 0 1 428.945 3.953 40 30 IHEBMN Cc1cc(C)cc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408743741 556224264 /nfs/dbraw/zinc/22/42/64/556224264.db2.gz XUSFUXMXWLJWIG-CTJICSLTSA-N 0 1 430.327 3.832 40 30 IHEBMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OC ZINC000408918264 556891290 /nfs/dbraw/zinc/89/12/90/556891290.db2.gz IHFZVNSGDWQTOL-PDGQHHTCSA-N 0 1 440.496 3.793 40 30 IHEBMN COC(=O)COc1ccc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409095451 556950394 /nfs/dbraw/zinc/95/03/94/556950394.db2.gz HRKRPHFJWHVGCU-QPJQQBGISA-N 0 1 432.196 3.861 40 30 IHEBMN COc1ccc(/N=C\c2cc(Br)cc(I)c2O)cn1 ZINC000409102814 556956657 /nfs/dbraw/zinc/95/66/57/556956657.db2.gz UHBXQCRVAOLRQR-SOFYXZRVSA-N 0 1 433.043 3.914 40 30 IHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC ZINC000409125782 556965143 /nfs/dbraw/zinc/96/51/43/556965143.db2.gz KJTDEUINKVMGMQ-LDADJPATSA-N 0 1 436.533 3.880 40 30 IHEBMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000018144645 557496809 /nfs/dbraw/zinc/49/68/09/557496809.db2.gz FGHUOVBAQWCKLF-LAUBAEHRSA-N 0 1 441.455 3.600 40 30 IHEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000018211228 557496894 /nfs/dbraw/zinc/49/68/94/557496894.db2.gz YRDOQMDKKOFQEV-LAUBAEHRSA-N 0 1 441.455 3.600 40 30 IHEBMN C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+](C[C@H]4CC=CCC4)C3)[n-]n2c1=O ZINC000257249848 568921944 /nfs/dbraw/zinc/92/19/44/568921944.db2.gz JJZRFZFCDWCGLK-PMACEKPBSA-N 0 1 437.588 3.514 40 30 IHEBMN C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+](C[C@@H]4CC=CCC4)C3)[n-]n2c1=O ZINC000257249851 568921963 /nfs/dbraw/zinc/92/19/63/568921963.db2.gz JJZRFZFCDWCGLK-WOJBJXKFSA-N 0 1 437.588 3.514 40 30 IHEBMN N#Cc1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1 ZINC000105942331 569250348 /nfs/dbraw/zinc/25/03/48/569250348.db2.gz QNQOSLBXVMAWPU-UHFFFAOYSA-N 0 1 430.287 3.542 40 30 IHEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000013124166 525219545 /nfs/dbraw/zinc/21/95/45/525219545.db2.gz XXGPIXXKABLHOD-XMSQKQJNSA-N 0 1 437.492 3.770 40 30 IHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)c1 ZINC000408744152 556224624 /nfs/dbraw/zinc/22/46/24/556224624.db2.gz YYWJDMSDAIGNPX-LKKXKRCMSA-N 0 1 430.327 3.832 40 30 IHEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006445147 556833259 /nfs/dbraw/zinc/83/32/59/556833259.db2.gz ZNPOPZGYXXFWDN-OAQYLSRUSA-N 0 1 432.407 3.728 40 30 IHEBMN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OCC)c3O)S2)cc1 ZINC000408954683 556899109 /nfs/dbraw/zinc/89/91/09/556899109.db2.gz UNLTVKFIFHRTTR-LICLKQGHSA-N 0 1 429.454 3.989 40 30 IHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O ZINC000059247879 557818954 /nfs/dbraw/zinc/81/89/54/557818954.db2.gz WLKGUDFRFZFUDM-XDHOZWIPSA-N 0 1 436.533 3.968 40 30 IHEBMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000000864445 557838465 /nfs/dbraw/zinc/83/84/65/557838465.db2.gz SDYAYMNXLHAUMU-GCJKJVERSA-N 0 1 437.492 3.770 40 30 IHEBMN Cn1nc(C2CCCC2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 ZINC000008635911 565100947 /nfs/dbraw/zinc/10/09/47/565100947.db2.gz CQBOHWOYWRMCFY-NNWRFLSQSA-N 0 1 432.572 3.949 40 30 biogenic,in-vitro IHEBMN Cn1nc(C2CCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 ZINC000008635911 565100953 /nfs/dbraw/zinc/10/09/53/565100953.db2.gz CQBOHWOYWRMCFY-NNWRFLSQSA-N 0 1 432.572 3.949 40 30 biogenic,in-vitro IHEBMN C=CCn1cc(C[N@H+]2CCC[C@](C[C@H]3CC(c4ccc(F)cc4)=NO3)(C(=O)[O-])C2)c(C)n1 ZINC000245227806 569205081 /nfs/dbraw/zinc/20/50/81/569205081.db2.gz VUYUDIDMLKQTLW-ZJSXRUAMSA-N 0 1 440.519 3.767 40 30 IHEBMN CCCCC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O ZINC000009090600 569293727 /nfs/dbraw/zinc/29/37/27/569293727.db2.gz FONKNVHMFWNSQG-KWJZBXMYSA-N 0 1 445.566 3.874 40 30 IHEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702709 556106920 /nfs/dbraw/zinc/10/69/20/556106920.db2.gz PCGVKOHSKVABKV-OAQYLSRUSA-N 0 1 437.492 3.867 40 30 IHEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)cc3Br)C(=O)NC2=S)cc1 ZINC000408755753 556238244 /nfs/dbraw/zinc/23/82/44/556238244.db2.gz MTHWEGJUACZKDV-MNUWJXFPSA-N 0 1 430.327 3.832 40 30 IHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(I)cc2)cc1 ZINC000000827929 556699897 /nfs/dbraw/zinc/69/98/97/556699897.db2.gz RWOFMAZEASLSQX-MRXNPFEDSA-N 0 1 433.245 3.808 40 30 IHEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000006406684 556834219 /nfs/dbraw/zinc/83/42/19/556834219.db2.gz XXGPIXXKABLHOD-PGRDOPGGSA-N 0 1 437.492 3.770 40 30 IHEBMN C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br ZINC000408866957 556873968 /nfs/dbraw/zinc/87/39/68/556873968.db2.gz JGSDFABMZOFGLW-PTNGSMBKSA-N 0 1 443.322 3.845 40 30 IHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1OC ZINC000409243933 557033819 /nfs/dbraw/zinc/03/38/19/557033819.db2.gz ZECJMSICZLETPR-LDADJPATSA-N 0 1 436.533 3.880 40 30 IHEBMN C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2ccn[nH]2)C1 ZINC000072390555 518921438 /nfs/dbraw/zinc/92/14/38/518921438.db2.gz TVWFNPGQVXKQBN-AREMUKBSSA-N 0 1 428.536 3.762 40 30 IHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1C ZINC000408739938 556211283 /nfs/dbraw/zinc/21/12/83/556211283.db2.gz BVRJXJMIGIKGLP-PPAWOMOGSA-N 0 1 430.327 3.832 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408744445 556225153 /nfs/dbraw/zinc/22/51/53/556225153.db2.gz ZVWONRVBOOEKRK-IEEVUCOHSA-N 0 1 436.718 3.869 40 30 IHEBMN CCCCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408765843 556829774 /nfs/dbraw/zinc/82/97/74/556829774.db2.gz YIBHKSKRXCHUKH-QCYAWUEASA-N 0 1 437.521 3.718 40 30 IHEBMN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)ccc1OC ZINC000030861847 568865716 /nfs/dbraw/zinc/86/57/16/568865716.db2.gz VTUUORKPVQJUHI-UHFFFAOYSA-N 0 1 438.509 3.575 40 30 IHEBMN CCc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742431 556215566 /nfs/dbraw/zinc/21/55/66/556215566.db2.gz QXEIGICONUBVJS-XYHOIZSOSA-N 0 1 430.327 3.778 40 30 IHEBMN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c(OC)c1 ZINC000000794957 556695419 /nfs/dbraw/zinc/69/54/19/556695419.db2.gz YRDOQMDKKOFQEV-UTKZUKDTSA-N 0 1 441.455 3.600 40 30 IHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(I)cc2)cc1 ZINC000000827928 556699923 /nfs/dbraw/zinc/69/99/23/556699923.db2.gz RWOFMAZEASLSQX-INIZCTEOSA-N 0 1 433.245 3.808 40 30 IHEBMN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408816951 556864032 /nfs/dbraw/zinc/86/40/32/556864032.db2.gz KIPBJLZDMDEEHV-FOWTUZBSSA-N 0 1 443.322 3.845 40 30 IHEBMN CCCCC1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC1=O ZINC000006343393 521254096 /nfs/dbraw/zinc/25/40/96/521254096.db2.gz FONKNVHMFWNSQG-VZMFNRANSA-N 0 1 445.566 3.874 40 30 IHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1Br ZINC000408743763 556224160 /nfs/dbraw/zinc/22/41/60/556224160.db2.gz XZTPYURQWQFTCH-IDTCLIEOSA-N 0 1 436.718 3.869 40 30 IHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)c1 ZINC000408744157 556224603 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