smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC=C)CC[C@]41[C@@]3(O)C2 ZINC000003914583 561684486 /nfs/dbraw/zinc/68/44/86/561684486.db2.gz VNRBVZUXCWYGLS-ZQUSMLRHSA-N 1 1 633.745 3.376 1 30 KGEFMO C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC=C)CC[C@]41[C@@]3(O)C2 ZINC000003914583 561684484 /nfs/dbraw/zinc/68/44/84/561684484.db2.gz VNRBVZUXCWYGLS-ZQUSMLRHSA-N 1 1 633.745 3.376 1 30 KGEFMO C=CCNc1nc(N2CCN(NC(=O)C3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650722 561722932 /nfs/dbraw/zinc/72/29/32/561722932.db2.gz DFXKMTHZWOOLPK-UHFFFAOYSA-N 1 1 510.646 3.151 1 30 KGEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1cccc(C)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026507774 561796824 /nfs/dbraw/zinc/79/68/24/561796824.db2.gz FABKIVSIJOYYIW-UKDVSSAZSA-N 1 1 555.676 3.428 1 30 KGEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026568342 561797557 /nfs/dbraw/zinc/79/75/57/561797557.db2.gz XEKJCZCYCMDRSC-UOKFIYJESA-N 1 1 559.639 3.258 1 30 KGEFMO N#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576084 561799821 /nfs/dbraw/zinc/79/98/21/561799821.db2.gz INZJCFBTGUJGRP-SANMLTNESA-N 1 1 518.625 3.257 1 30 KGEFMO COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000026847297 561826791 /nfs/dbraw/zinc/82/67/91/561826791.db2.gz UFCMYJRMNDFUEW-WDJVXPEUSA-N 1 1 527.577 3.350 1 30 KGEFMO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCC[C@@H]2CCC[N@@H+](C)C2)c1C3 ZINC000026974592 561830788 /nfs/dbraw/zinc/83/07/88/561830788.db2.gz XQGJJVUDKQCQFI-NQPLFPGFSA-N 1 1 516.598 3.162 1 30 KGEFMO CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OCC[C@H]2CCC[N@@H+](C)C2)c1C3 ZINC000026974599 561830814 /nfs/dbraw/zinc/83/08/14/561830814.db2.gz XQGJJVUDKQCQFI-SPHVICRFSA-N 1 1 516.598 3.162 1 30 KGEFMO CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)[NH2+]C[C@@H]([NH3+])CS ZINC000026986730 561832026 /nfs/dbraw/zinc/83/20/26/561832026.db2.gz RORDRPRBYLMVPE-FHTJMNSISA-N 1 1 534.792 3.226 1 30 KGEFMO CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)[NH2+]C[C@@H]([NH3+])CS ZINC000026986738 561832050 /nfs/dbraw/zinc/83/20/50/561832050.db2.gz RORDRPRBYLMVPE-ILJKJKDTSA-N 1 1 534.792 3.226 1 30 KGEFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1 ZINC000027405727 561855449 /nfs/dbraw/zinc/85/54/49/561855449.db2.gz VKZMULLAGUUFSH-UNFRKHOWSA-N 1 1 577.726 3.053 1 30 KGEFMO CC(C)(C)NC(=O)[C@H]1CCCC[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC#N)NC(=O)OCc1ccccc1 ZINC000027405731 561855421 /nfs/dbraw/zinc/85/54/21/561855421.db2.gz VKZMULLAGUUFSH-GCFVYEKYSA-N 1 1 577.726 3.053 1 30 KGEFMO CC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3C(N)=O)CC2)[C@@H]1c1cc(F)c(F)c(F)c1 ZINC000027527178 561866668 /nfs/dbraw/zinc/86/66/68/561866668.db2.gz XQFNJNZLLWMIES-RUZDIDTESA-N 1 1 572.588 3.054 1 30 KGEFMO CC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3C(N)=O)CC2)[C@H]1c1cc(F)c(F)c(F)c1 ZINC000027527179 561866660 /nfs/dbraw/zinc/86/66/60/561866660.db2.gz XQFNJNZLLWMIES-VWLOTQADSA-N 1 1 572.588 3.054 1 30 KGEFMO N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC([NH+]5CCOCC5)CC4)n3)cc2)CCCCC1 ZINC000028530804 561935026 /nfs/dbraw/zinc/93/50/26/561935026.db2.gz NNYYRAYHKLIOCA-UHFFFAOYSA-N 1 1 536.702 3.184 1 30 KGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@H]2CCc3ccccc3C2)CC[N@H+](C2CCCCC2)C1 ZINC000028817774 561965003 /nfs/dbraw/zinc/96/50/03/561965003.db2.gz SCTKCQXREWZYPK-DNBKINIGSA-N 1 1 506.691 3.464 1 30 KGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@@H]2CCc3ccccc3C2)CC[N@@H+](C2CCCCC2)C1 ZINC000028817774 561965001 /nfs/dbraw/zinc/96/50/01/561965001.db2.gz SCTKCQXREWZYPK-DNBKINIGSA-N 1 1 506.691 3.464 1 30 KGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@H]2CCc3ccccc3C2)CC[N@H+](C2CCCCC2)C1 ZINC000028817775 561965013 /nfs/dbraw/zinc/96/50/13/561965013.db2.gz SCTKCQXREWZYPK-MLYIPFRESA-N 1 1 506.691 3.464 1 30 KGEFMO N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)C[C@H]2CCc3ccccc3C2)CC[N@@H+](C2CCCCC2)C1 ZINC000028817775 561965011 /nfs/dbraw/zinc/96/50/11/561965011.db2.gz SCTKCQXREWZYPK-MLYIPFRESA-N 1 1 506.691 3.464 1 30 KGEFMO N#Cc1ncc2nc1OC/C=C\COc1cc(OCCC[NH+]3CCOCC3)c(Cl)cc1NC(=O)N2 ZINC000028963198 561984641 /nfs/dbraw/zinc/98/46/41/561984641.db2.gz IDPPCTVUQPDPFF-UPHRSURJSA-N 1 1 500.943 3.074 1 30 KGEFMO N#Cc1ncc2nc1OCCCCOc1cc(OCCC[NH+]3CCOCC3)c(Cl)cc1NC(=O)N2 ZINC000028963284 561984637 /nfs/dbraw/zinc/98/46/37/561984637.db2.gz MAZUISMAJZQMDJ-UHFFFAOYSA-N 1 1 502.959 3.298 1 30 KGEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029129972 562002270 /nfs/dbraw/zinc/00/22/70/562002270.db2.gz LBCLZTXMMZKWOQ-AZGAKELHSA-N 1 1 500.555 3.451 1 30 KGEFMO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029129972 562002269 /nfs/dbraw/zinc/00/22/69/562002269.db2.gz LBCLZTXMMZKWOQ-AZGAKELHSA-N 1 1 500.555 3.451 1 30 KGEFMO COC[C@H]1OC(=O)C(CN(CC[NH+](C)C)Cc2ccccc2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134299 562004134 /nfs/dbraw/zinc/00/41/34/562004134.db2.gz PWZHDQUGLBFEJE-SBHFYECFSA-N 1 1 608.732 3.316 1 30 KGEFMO COC[C@H]1OC(=O)C(C[N@@H+](CCCN(C)C)C(C)(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134473 562004041 /nfs/dbraw/zinc/00/40/41/562004041.db2.gz XBBHCNMUMLCMNO-LYLYLSJDSA-N 1 1 588.742 3.305 1 30 KGEFMO COC[C@H]1OC(=O)C(C[N@H+](CCCN(C)C)C(C)(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134473 562004039 /nfs/dbraw/zinc/00/40/39/562004039.db2.gz XBBHCNMUMLCMNO-LYLYLSJDSA-N 1 1 588.742 3.305 1 30 KGEFMO CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC(=O)N3CC[NH+](C)CC3)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000037858512 562061893 /nfs/dbraw/zinc/06/18/93/562061893.db2.gz CRBYNKYIKPZMAP-UHFFFAOYSA-N 1 1 667.852 3.415 1 30 KGEFMO C#CCO[C@]1(C)CC[N@@H+]2C[C@@]34C[C@@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040785935 562079707 /nfs/dbraw/zinc/07/97/07/562079707.db2.gz IKPMZYSJPPAXEP-TYKZQMRWSA-N 1 1 531.653 3.454 1 30 KGEFMO N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCC[N@@H+](C[C@H]3COc4ccccc4O3)CC2)c1 ZINC000040918053 562084214 /nfs/dbraw/zinc/08/42/14/562084214.db2.gz YGAFMXXNJBOVBA-DEOSSOPVSA-N 1 1 513.598 3.323 1 30 KGEFMO N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCC[N@@H+](C[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000040918054 562084270 /nfs/dbraw/zinc/08/42/70/562084270.db2.gz YGAFMXXNJBOVBA-XMMPIXPASA-N 1 1 513.598 3.323 1 30 KGEFMO Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044305948 562653576 /nfs/dbraw/zinc/65/35/76/562653576.db2.gz NRWRTYGPTQNKPU-WGUHXFMSSA-N 1 1 591.757 3.218 1 30 KGEFMO Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@H]5CCCO5)CC4)O3)nn2)c1 ZINC000044305953 562653568 /nfs/dbraw/zinc/65/35/68/562653568.db2.gz NRWRTYGPTQNKPU-GXUNYWEKSA-N 1 1 591.757 3.218 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccccc2[N+](=O)[O-])nn1 ZINC000044306011 562653647 /nfs/dbraw/zinc/65/36/47/562653647.db2.gz GZGUVHSERIMWPM-CGMBBUCRSA-N 1 1 550.660 3.044 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccccc2[N+](=O)[O-])nn1 ZINC000044306017 562653642 /nfs/dbraw/zinc/65/36/42/562653642.db2.gz GZGUVHSERIMWPM-PEHFDOCTSA-N 1 1 550.660 3.044 1 30 KGEFMO COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@@H]5CCCO5)CC4)O3)nn2)c1OC ZINC000044306927 562653886 /nfs/dbraw/zinc/65/38/86/562653886.db2.gz MFLGWHAQCLZVTG-SZEOHZNWSA-N 1 1 595.741 3.184 1 30 KGEFMO COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@H]5CCCO5)CC4)O3)nn2)c1OC ZINC000044306933 562653904 /nfs/dbraw/zinc/65/39/04/562653904.db2.gz MFLGWHAQCLZVTG-CGAGDJJXSA-N 1 1 595.741 3.184 1 30 KGEFMO COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000044306984 562653918 /nfs/dbraw/zinc/65/39/18/562653918.db2.gz GWJGHVGTJOGUQS-MBDGMQTDSA-N 1 1 565.715 3.175 1 30 KGEFMO COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000044306990 562653881 /nfs/dbraw/zinc/65/38/81/562653881.db2.gz GWJGHVGTJOGUQS-VGMWGFOVSA-N 1 1 565.715 3.175 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@@H]3CCCO3)CC2)O1)n1cc(C#CC[N@@H+](C)CCc2ccccc2)nn1 ZINC000044307351 562653993 /nfs/dbraw/zinc/65/39/93/562653993.db2.gz ROJCHVLEDBKAMR-RUJJQNLWSA-N 1 1 576.786 3.262 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(C[C@H]3CCCO3)CC2)O1)n1cc(C#CC[N@@H+](C)CCc2ccccc2)nn1 ZINC000044307359 562653984 /nfs/dbraw/zinc/65/39/84/562653984.db2.gz ROJCHVLEDBKAMR-HNKJZSEPSA-N 1 1 576.786 3.262 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1 ZINC000044352239 562655055 /nfs/dbraw/zinc/65/50/55/562655055.db2.gz SUOVWGOAFJLZPE-WGUHXFMSSA-N 1 1 592.741 3.014 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1 ZINC000044352242 562655068 /nfs/dbraw/zinc/65/50/68/562655068.db2.gz SUOVWGOAFJLZPE-GXUNYWEKSA-N 1 1 592.741 3.014 1 30 KGEFMO O=C1c2[nH]c(Br)c3c2C(=[NH+]CC3)C2=C1NCCC21C=C(Br)C(O)C(Br)=C1 ZINC000044404266 562656417 /nfs/dbraw/zinc/65/64/17/562656417.db2.gz DMJPLPYTMWVIGK-UHFFFAOYSA-N 1 1 544.041 3.485 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCc2ccccc2)nn1 ZINC000044431235 562657810 /nfs/dbraw/zinc/65/78/10/562657810.db2.gz WTGFVIYTVBVFGI-SRMRYKBHSA-N 1 1 519.690 3.330 1 30 KGEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCc2ccccc2)nn1 ZINC000044431237 562657792 /nfs/dbraw/zinc/65/77/92/562657792.db2.gz WTGFVIYTVBVFGI-VKFLSZLTSA-N 1 1 519.690 3.330 1 30 KGEFMO O=C(C#Cc1ccc(Cl)cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000045283561 562660120 /nfs/dbraw/zinc/66/01/20/562660120.db2.gz IHNDXKFQLVXZPN-FQYQUSJJSA-N 1 1 502.998 3.354 1 30 KGEFMO NC(=S)N/N=C1\c2ccc(Cl)cc2N(CN2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)C1=O ZINC000045368426 562662155 /nfs/dbraw/zinc/66/21/55/562662155.db2.gz URCMQXOKEWJBCC-SGWCAAJKSA-N 1 1 514.442 3.205 1 30 KGEFMO CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCC[C@@H]2CCC[N@H+]2C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049679079 562668757 /nfs/dbraw/zinc/66/87/57/562668757.db2.gz XBYWWMRGPSXCCC-OZAZIJTQSA-N 1 1 535.726 3.414 1 30 KGEFMO CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCC[C@H]2CCC[N@H+]2C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049679083 562668760 /nfs/dbraw/zinc/66/87/60/562668760.db2.gz XBYWWMRGPSXCCC-OJCVRCPMSA-N 1 1 535.726 3.414 1 30 KGEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@H](O)C[NH+]2CCOCC2)C1 ZINC000049695486 562670599 /nfs/dbraw/zinc/67/05/99/562670599.db2.gz PXKOHHBXQMUYBL-XMMPIXPASA-N 1 1 589.545 3.268 1 30 KGEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)C[NH+]2CCOCC2)C1 ZINC000049695487 562670663 /nfs/dbraw/zinc/67/06/63/562670663.db2.gz PXKOHHBXQMUYBL-DEOSSOPVSA-N 1 1 589.545 3.268 1 30 KGEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(N)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049709085 562671224 /nfs/dbraw/zinc/67/12/24/562671224.db2.gz HRGCESJVRXFCND-UHFFFAOYSA-N 1 1 554.116 3.226 1 30 KGEFMO CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCC[C@@H]2CCC[N@H+]2C)C(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049709157 562671249 /nfs/dbraw/zinc/67/12/49/562671249.db2.gz XBYWWMRGPSXCCC-XTNBLDEYSA-N 1 1 535.726 3.414 1 30 KGEFMO CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)NCC[C@H]2CCC[N@H+]2C)C(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000049709160 562671266 /nfs/dbraw/zinc/67/12/66/562671266.db2.gz XBYWWMRGPSXCCC-IEQSPYAGSA-N 1 1 535.726 3.414 1 30 KGEFMO NC(=S)N/N=C1/C(=O)N(CN2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)c2cc(Br)ccc21 ZINC000049768147 562677856 /nfs/dbraw/zinc/67/78/56/562677856.db2.gz XTNQBKWAFKMZKO-SGWCAAJKSA-N 1 1 558.893 3.314 1 30 KGEFMO CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC[NH3+] ZINC000049780306 562681602 /nfs/dbraw/zinc/68/16/02/562681602.db2.gz CEASNOKJCRGCTF-ZDCRTTOTSA-N 1 1 692.858 3.336 1 30 KGEFMO Nc1[nH]c(CCNC(=O)C(Cc2cc(Br)c(OCCC[NH3+])c(Br)c2)=N[O-])c(-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)[nH+]1 ZINC000049807953 562686548 /nfs/dbraw/zinc/68/65/48/562686548.db2.gz BROXCQAYHHQIQE-QNVXDBMFSA-N 1 1 709.352 3.014 1 30 KGEFMO COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CC[NH+](C[C@@H]5CCCO5)CC4)O3)nn2)cc1 ZINC000049867139 562689360 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COC[C@H]1OC(=O)C(C[N@H+](C)CCCN2CCN(c3ccc(OC)cc3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000058638476 562701182 /nfs/dbraw/zinc/70/11/82/562701182.db2.gz YEYVXHYGKVILFJ-FONYHGRDSA-N 1 1 693.838 3.405 1 30 KGEFMO COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(CN4CC[NH+](C)CC4)C3=O)nc2N)cc(OC)c1OC ZINC000059402130 562702008 /nfs/dbraw/zinc/70/20/08/562702008.db2.gz LKFDGIBYNQGNON-TZHWMEPESA-N 1 1 566.062 3.001 1 30 KGEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1 ZINC000064527715 562707075 /nfs/dbraw/zinc/70/70/75/562707075.db2.gz RUGPFTCINDXZAE-REUBFRLUSA-N 1 1 549.741 3.419 1 30 KGEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1 ZINC000064527716 562707152 /nfs/dbraw/zinc/70/71/52/562707152.db2.gz RUGPFTCINDXZAE-FULLSBAXSA-N 1 1 549.741 3.419 1 30 KGEFMO O=C(NC[C@@H](C(=O)NO)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(OCc2c3ccccn3nc2C(F)(F)F)cc1 ZINC000068267033 562716305 /nfs/dbraw/zinc/71/63/05/562716305.db2.gz PWHWIWBGOFSUOR-SANMLTNESA-N 1 1 596.610 3.354 1 30 KGEFMO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071317452 562718237 /nfs/dbraw/zinc/71/82/37/562718237.db2.gz JPBNLFIIFNMMLS-WNJJXGMVSA-N 1 1 541.714 3.423 1 30 KGEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000072175659 562731379 /nfs/dbraw/zinc/73/13/79/562731379.db2.gz OWOWCHRXILVEKL-HJUABUFYSA-N 1 1 558.416 3.136 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000072317176 562733163 /nfs/dbraw/zinc/73/31/63/562733163.db2.gz SUUMWGNYUOCOLH-UHFFFAOYSA-N 1 1 532.595 3.298 1 30 KGEFMO CCCCCCCCCCCCCCCCO[P@@](=O)(CC[N@H+]1C[C@H](O)C[C@H]1CO)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000082139905 562739263 /nfs/dbraw/zinc/73/92/63/562739263.db2.gz SAHICXBRHHTVDS-QWZUSBMLSA-N 1 1 675.801 3.291 1 30 KGEFMO CCCCCCCCCCCCCCCCO[P@](=O)(CC[N@H+]1C[C@H](O)C[C@H]1CO)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000082139909 562739270 /nfs/dbraw/zinc/73/92/70/562739270.db2.gz SAHICXBRHHTVDS-KEBLFICUSA-N 1 1 675.801 3.291 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3cccc(C#N)c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084671685 562748645 /nfs/dbraw/zinc/74/86/45/562748645.db2.gz VKZNANQCOJJUIN-FSGGQHMVSA-N 1 1 525.609 3.403 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3C#N)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084689339 562749343 /nfs/dbraw/zinc/74/93/43/562749343.db2.gz OAFGGXFABFPGLN-FSGGQHMVSA-N 1 1 525.609 3.403 1 30 KGEFMO C=C[C@@H](C(=O)OC)N1C(=O)N(C[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000084711807 562750717 /nfs/dbraw/zinc/75/07/17/562750717.db2.gz HHYCVMGSWHWPEL-NSOVKSMOSA-N 1 1 598.700 3.114 1 30 KGEFMO C=C[C@@H](C(=O)OC)N1C(=O)N(C[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000084711809 562750720 /nfs/dbraw/zinc/75/07/20/562750720.db2.gz HHYCVMGSWHWPEL-IZLXSDGUSA-N 1 1 598.700 3.114 1 30 KGEFMO C=C[C@H](C(=O)OC)N1C(=O)N(C[C@@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000084711811 562750707 /nfs/dbraw/zinc/75/07/07/562750707.db2.gz HHYCVMGSWHWPEL-WUFINQPMSA-N 1 1 598.700 3.114 1 30 KGEFMO C=C[C@H](C(=O)OC)N1C(=O)N(C[C@H](O)C[NH+]2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000084711813 562750730 /nfs/dbraw/zinc/75/07/30/562750730.db2.gz HHYCVMGSWHWPEL-VSGBNLITSA-N 1 1 598.700 3.114 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(C#N)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723912 562751141 /nfs/dbraw/zinc/75/11/41/562751141.db2.gz AGKIYVSHCCOGPW-FSGGQHMVSA-N 1 1 525.609 3.403 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3[N+](=O)[O-])nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723915 562751113 /nfs/dbraw/zinc/75/11/13/562751113.db2.gz NPRUFMKLMNCZRG-XZFDQLJLSA-N 1 1 545.596 3.440 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3cccc([N+](=O)[O-])c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723934 562751137 /nfs/dbraw/zinc/75/11/37/562751137.db2.gz FATBAYWUOFCQGO-RLPNJSHFSA-N 1 1 545.596 3.440 1 30 KGEFMO COc1ccc2c(c1OCc1cn(Cc3ccc([N+](=O)[O-])cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723939 562751104 /nfs/dbraw/zinc/75/11/04/562751104.db2.gz YJPNDLGYBBZWLO-RLPNJSHFSA-N 1 1 545.596 3.440 1 30 KGEFMO C[C@]12CCN[C@@H](C1)CC#C[C@@H](CC[C@@H]1CC[N@H+]3[C@@H](CC[C@H]4OCCC[C@@H]43)C1)C[C@@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]2 ZINC000085488005 560075947 /nfs/dbraw/zinc/07/59/47/560075947.db2.gz LNJFRYRNOCBOQB-OHSLQISYSA-N 1 1 573.819 3.297 1 30 biogenic,in-vitro KGEFMO C[C@]12CCN[C@@H](C1)CC#C[C@@H](CC[C@@H]1CC[N@@H+]3[C@@H](CC[C@H]4OCCC[C@@H]43)C1)C[C@@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+]2 ZINC000085488005 560075945 /nfs/dbraw/zinc/07/59/45/560075945.db2.gz LNJFRYRNOCBOQB-OHSLQISYSA-N 1 1 573.819 3.297 1 30 biogenic,in-vitro KGEFMO C[C@@H]1[NH2+][C@H](C2CCC([C@H]3C#CC[C@H]4C[C@@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC2)CC[C@H]1O ZINC000085488042 560075831 /nfs/dbraw/zinc/07/58/31/560075831.db2.gz CZTHWLFQWKLWDV-WPQQZZDTSA-N 1 1 517.755 3.184 1 30 biogenic,in-vitro KGEFMO C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC[N@@H+]12 ZINC000085488057 560075827 /nfs/dbraw/zinc/07/58/27/560075827.db2.gz CSBLQYZPDXPWJA-HQWZRAQLSA-N 1 1 517.755 3.280 1 30 biogenic,in-vitro KGEFMO C[C@H]1[C@H](O)CC[C@H]2C[C@@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)CC[N@H+]12 ZINC000085488057 560075826 /nfs/dbraw/zinc/07/58/26/560075826.db2.gz CSBLQYZPDXPWJA-HQWZRAQLSA-N 1 1 517.755 3.280 1 30 biogenic,in-vitro KGEFMO N#Cc1ccc(-n2ccc(C[N@@H+]3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1 ZINC000095542297 562756627 /nfs/dbraw/zinc/75/66/27/562756627.db2.gz ZJBRKIRKNPBADJ-SSWFPHBZSA-N 1 1 745.803 3.129 1 30 KGEFMO N#Cc1ccc(-n2ccc(C[N@H+]3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1 ZINC000095542297 562756626 /nfs/dbraw/zinc/75/66/26/562756626.db2.gz ZJBRKIRKNPBADJ-SSWFPHBZSA-N 1 1 745.803 3.129 1 30 KGEFMO N#Cc1ccccc1-n1ccc(C[N@@H+]2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1 ZINC000095543691 562757433 /nfs/dbraw/zinc/75/74/33/562757433.db2.gz IBGSYHZPJOAHDT-QHQMVRJISA-N 1 1 745.803 3.129 1 30 KGEFMO N#Cc1ccccc1-n1ccc(C[N@H+]2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@H]3c4ccccc4OC[C@H]3O)[C@H](C(=O)NCC(F)(F)F)C2)c1 ZINC000095543691 562757432 /nfs/dbraw/zinc/75/74/32/562757432.db2.gz IBGSYHZPJOAHDT-QHQMVRJISA-N 1 1 745.803 3.129 1 30 KGEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1ccccc1I)[C@@H]3O5 ZINC000095553165 562760878 /nfs/dbraw/zinc/76/08/78/562760878.db2.gz HHORYSZRGCFXKS-HJUABUFYSA-N 1 1 558.416 3.136 1 30 KGEFMO C=CC[N@@H+]1CCC23c4c5c(O)ccc4CC1C2(O)CCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C3O5 ZINC000095553612 562760967 /nfs/dbraw/zinc/76/09/67/562760967.db2.gz FQGKTZIDXYOEDG-HJUABUFYSA-N 1 1 516.516 3.430 1 30 KGEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000095554677 562761353 /nfs/dbraw/zinc/76/13/53/562761353.db2.gz ZLHDSOVTSCMPOY-XGTKUTNFSA-N 1 1 572.443 3.439 1 30 KGEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1ccc(I)cc1)[C@@H]3O5 ZINC000095555431 562761546 /nfs/dbraw/zinc/76/15/46/562761546.db2.gz ZISOIKOPLKBFRV-HJUABUFYSA-N 1 1 558.416 3.136 1 30 KGEFMO C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O ZINC000095556691 562761875 /nfs/dbraw/zinc/76/18/75/562761875.db2.gz IBFBTAMLGWTKQS-ZYWWQZICSA-N 1 1 580.734 3.263 1 30 KGEFMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000095557491 562762164 /nfs/dbraw/zinc/76/21/64/562762164.db2.gz OWOWCHRXILVEKL-FSTJURTJSA-N 1 1 558.416 3.136 1 30 KGEFMO C=CCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H](O)[C@H]1[NH+](C)C ZINC000095560678 562763141 /nfs/dbraw/zinc/76/31/41/562763141.db2.gz KWPIIBNVMYLKRY-FGWUVLHQSA-N 1 1 669.809 3.086 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@H](C[N@@H+](C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095568030 562766264 /nfs/dbraw/zinc/76/62/64/562766264.db2.gz AWBBMFXXCINDIY-SBZVUBOMSA-N 1 1 549.693 3.391 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095568044 562766296 /nfs/dbraw/zinc/76/62/96/562766296.db2.gz AWBBMFXXCINDIY-CTWZREHQSA-N 1 1 549.693 3.391 1 30 KGEFMO COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(C)c(NC(=O)C[NH+](C)C)c(Cl)c2)cc1 ZINC000095571792 562769201 /nfs/dbraw/zinc/76/92/01/562769201.db2.gz VEFVRPXDHUJVDN-UHFFFAOYSA-N 1 1 512.998 3.365 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095598719 562777527 /nfs/dbraw/zinc/77/75/27/562777527.db2.gz AWBBMFXXCINDIY-SGQNLQFHSA-N 1 1 549.693 3.391 1 30 KGEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095598849 562777545 /nfs/dbraw/zinc/77/75/45/562777545.db2.gz XWZWBCKKEWDAJF-MRJKTFCFSA-N 1 1 519.667 3.382 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599063 562777720 /nfs/dbraw/zinc/77/77/20/562777720.db2.gz SKMQGQQMIDBVBZ-AFKLWXAFSA-N 1 1 549.693 3.391 1 30 KGEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)CC2CCOCC2)Oc2ncc(C#Cc3ccc(F)cc3)cc2C1=O ZINC000095599436 562778052 /nfs/dbraw/zinc/77/80/52/562778052.db2.gz SPAIOWKMTHIGMI-FYQCMVGJSA-N 1 1 509.622 3.199 1 30 KGEFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccccc2F)Oc2cc(C#CC3CC3)ccc2S1(=O)=O ZINC000095599894 562778448 /nfs/dbraw/zinc/77/84/48/562778448.db2.gz 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/nfs/dbraw/zinc/78/04/89/562780489.db2.gz SKMQGQQMIDBVBZ-SBZVUBOMSA-N 1 1 549.693 3.391 1 30 KGEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)CC2CCOCC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000095603374 562780479 /nfs/dbraw/zinc/78/04/79/562780479.db2.gz WFHCWVTWIFSLHF-RXYILKCJSA-N 1 1 544.689 3.353 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095603421 562780539 /nfs/dbraw/zinc/78/05/39/562780539.db2.gz SKMQGQQMIDBVBZ-SGQNLQFHSA-N 1 1 549.693 3.391 1 30 KGEFMO COc1ccccc1C#Cc1ccc2c(c1)O[C@H](C[N@@H+](C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095603740 562780645 /nfs/dbraw/zinc/78/06/45/562780645.db2.gz AWBBMFXXCINDIY-RLPNJSHFSA-N 1 1 549.693 3.391 1 30 KGEFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095604106 562780869 /nfs/dbraw/zinc/78/08/69/562780869.db2.gz XWZWBCKKEWDAJF-JWZKTCGFSA-N 1 1 519.667 3.382 1 30 KGEFMO 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ZINC000096176156 562792110 /nfs/dbraw/zinc/79/21/10/562792110.db2.gz UTXWYFKDJYVHIL-LOSJGSFVSA-N 1 1 575.595 3.139 1 30 KGEFMO CC[N@@H+]1CC[C@@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@@H](F)C1 ZINC000096176156 562792109 /nfs/dbraw/zinc/79/21/09/562792109.db2.gz UTXWYFKDJYVHIL-LOSJGSFVSA-N 1 1 575.595 3.139 1 30 KGEFMO CC[N@H+]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@H](F)C1 ZINC000096176158 562792139 /nfs/dbraw/zinc/79/21/39/562792139.db2.gz UTXWYFKDJYVHIL-RPBOFIJWSA-N 1 1 575.595 3.139 1 30 KGEFMO CC[N@@H+]1CC[C@H](Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)[C@H](F)C1 ZINC000096176158 562792138 /nfs/dbraw/zinc/79/21/38/562792138.db2.gz UTXWYFKDJYVHIL-RPBOFIJWSA-N 1 1 575.595 3.139 1 30 KGEFMO O=C(NCC#Cc1ccc2ncc(NC3CC[NH+](C4COC4)CC3)nc2c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176167 562792133 /nfs/dbraw/zinc/79/21/33/562792133.db2.gz DKVXJIRBGIERQI-UHFFFAOYSA-N 1 1 584.627 3.175 1 30 KGEFMO C[C@H]1C[N@@H+](C)CC[C@@H]1Nc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176282 562792308 /nfs/dbraw/zinc/79/23/08/562792308.db2.gz MBNDIBYXCWCDCH-SIBVEZHUSA-N 1 1 557.605 3.047 1 30 KGEFMO C[N@H+]1CCCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176286 562792293 /nfs/dbraw/zinc/79/22/93/562792293.db2.gz QMSSDBIPVASFMX-UHFFFAOYSA-N 1 1 542.590 3.041 1 30 KGEFMO C[N@H+]1CC[C@H](CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176295 562792328 /nfs/dbraw/zinc/79/23/28/562792328.db2.gz WOCXUJOMSDZYKB-JOCHJYFZSA-N 1 1 542.590 3.263 1 30 KGEFMO N#Cc1nc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc2ccccc21 ZINC000096913976 562800695 /nfs/dbraw/zinc/80/06/95/562800695.db2.gz LFPJXKJDJBJLIR-PUNAIFCOSA-N 1 1 522.605 3.175 1 30 KGEFMO Cc1c(/C=N/N2CC[NH+](C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(I)cc1 ZINC000096921214 562801323 /nfs/dbraw/zinc/80/13/23/562801323.db2.gz ITMXTWXYHFVIFU-HZHRSRAPSA-N 1 1 522.412 3.373 1 30 KGEFMO COC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103086081 562814232 /nfs/dbraw/zinc/81/42/32/562814232.db2.gz IFFVRIMNQFKHEG-DGQNHYTBSA-N 1 1 532.593 3.283 1 30 KGEFMO COC(=O)[C@@H]1C(c2ccc(OC)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103088752 562814280 /nfs/dbraw/zinc/81/42/80/562814280.db2.gz TXRPWHXBMQCADB-NJQSNWOVSA-N 1 1 562.619 3.292 1 30 KGEFMO COC(=O)[C@H]1C(c2ccc(OC)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103089587 562814274 /nfs/dbraw/zinc/81/42/74/562814274.db2.gz TXRPWHXBMQCADB-UMHCOSGDSA-N 1 1 562.619 3.292 1 30 KGEFMO COC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103093806 562814302 /nfs/dbraw/zinc/81/43/02/562814302.db2.gz IFFVRIMNQFKHEG-QSKDNPADSA-N 1 1 532.593 3.283 1 30 KGEFMO N#Cc1ccccc1-c1nnc(SCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237395 562819079 /nfs/dbraw/zinc/81/90/79/562819079.db2.gz IIIVMIBZBADYNL-HHHXNRCGSA-N 1 1 566.638 3.166 1 30 KGEFMO N#Cc1ccccc1-c1nnc(SCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237399 562819026 /nfs/dbraw/zinc/81/90/26/562819026.db2.gz IIIVMIBZBADYNL-MHZLTWQESA-N 1 1 566.638 3.166 1 30 KGEFMO N#Cc1cccc(-c2nnc(SCCC[NH+]3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 ZINC000103237402 562819055 /nfs/dbraw/zinc/81/90/55/562819055.db2.gz IHSOBMORHADLPQ-HHHXNRCGSA-N 1 1 566.638 3.166 1 30 KGEFMO N#Cc1cccc(-c2nnc(SCCC[NH+]3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)c1 ZINC000103237405 562819039 /nfs/dbraw/zinc/81/90/39/562819039.db2.gz IHSOBMORHADLPQ-MHZLTWQESA-N 1 1 566.638 3.166 1 30 KGEFMO CCCCCCCC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CC[NH+](C)CC3)nc2OC)n1 ZINC000103254989 562820703 /nfs/dbraw/zinc/82/07/03/562820703.db2.gz DNDTZOMLJOVLCL-UHFFFAOYSA-N 1 1 504.661 3.068 1 30 KGEFMO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)C=C[N@@H+]12 ZINC000103572737 560052012 /nfs/dbraw/zinc/05/20/12/560052012.db2.gz JOVGQAZSZQOBFN-UXXJKBRASA-N 1 1 515.739 3.404 1 30 biogenic,in-vitro KGEFMO C[C@H]1[C@H](O)CC[C@H]2C[C@H](CC[C@H]3C#CC[C@@H]4C[C@@](C)(CCN4)[NH2+]C[C@](O)(CC(=O)[O-])CCCC3)C=C[N@H+]12 ZINC000103572737 560052010 /nfs/dbraw/zinc/05/20/10/560052010.db2.gz JOVGQAZSZQOBFN-UXXJKBRASA-N 1 1 515.739 3.404 1 30 biogenic,in-vitro KGEFMO Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CC[NH+](Cc4ccccc4)CC3)cc2)c2ccccc2n1 ZINC000114990586 562828733 /nfs/dbraw/zinc/82/87/33/562828733.db2.gz XPGFEPBGGOVQAJ-PMERELPUSA-N 1 1 589.718 3.092 1 30 KGEFMO Cc1ccc(C[NH+]2CCN([C@@H](CNS(=O)(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NO)CC2)cc1 ZINC000114991074 562828750 /nfs/dbraw/zinc/82/87/50/562828750.db2.gz OEKBBQNVZPGHFU-HKBQPEDESA-N 1 1 603.745 3.401 1 30 KGEFMO O=C(NC[C@H](C(=O)NO)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(OCc2c3ccccn3nc2C(F)(F)F)cc1 ZINC000116376432 562829381 /nfs/dbraw/zinc/82/93/81/562829381.db2.gz PWHWIWBGOFSUOR-AREMUKBSSA-N 1 1 596.610 3.354 1 30 KGEFMO COc1cc(CC[NH2+]Cc2ccc(N3CCN(C)CC3)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1 ZINC000140205306 562832921 /nfs/dbraw/zinc/83/29/21/562832921.db2.gz WKMXKAKMHKIKQC-UHFFFAOYSA-N 1 1 500.607 3.085 1 30 KGEFMO N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)C[C@@H]([NH+]3CCOCC3)CC4)c2)cc1 ZINC000141655439 562833669 /nfs/dbraw/zinc/83/36/69/562833669.db2.gz GHESEYLGYIAPNE-NRFANRHFSA-N 1 1 517.611 3.474 1 30 KGEFMO C[NH+]1CCN([C@@H]2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1 ZINC000141662786 562833699 /nfs/dbraw/zinc/83/36/99/562833699.db2.gz LDQUSNZOWDCLCI-JOCHJYFZSA-N 1 1 530.654 3.389 1 30 KGEFMO C[NH+]1CCN([C@H]2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1 ZINC000141662993 562833686 /nfs/dbraw/zinc/83/36/86/562833686.db2.gz LDQUSNZOWDCLCI-QFIPXVFZSA-N 1 1 530.654 3.389 1 30 KGEFMO C[C@@H]1C[N@@H+](C)CC[C@@H]1Nc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000144981607 562836842 /nfs/dbraw/zinc/83/68/42/562836842.db2.gz MBNDIBYXCWCDCH-BCHFMIIMSA-N 1 1 557.605 3.047 1 30 KGEFMO C[N@H+]1CC[C@@H](CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144982259 562836794 /nfs/dbraw/zinc/83/67/94/562836794.db2.gz WOCXUJOMSDZYKB-QFIPXVFZSA-N 1 1 542.590 3.263 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269414 562840804 /nfs/dbraw/zinc/84/08/04/562840804.db2.gz LUEQFYIKOIQERT-IBGZPJMESA-N 1 1 502.594 3.015 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H](C)COC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148269621 562840799 /nfs/dbraw/zinc/84/07/99/562840799.db2.gz LUEQFYIKOIQERT-LJQANCHMSA-N 1 1 502.594 3.015 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148351567 562841138 /nfs/dbraw/zinc/84/11/38/562841138.db2.gz GVYUIVNHTUHZCL-UHFFFAOYSA-N 1 1 541.675 3.464 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148523486 562841448 /nfs/dbraw/zinc/84/14/48/562841448.db2.gz BAVZYDJZUOOMCG-UHFFFAOYSA-N 1 1 526.641 3.028 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148527850 562841481 /nfs/dbraw/zinc/84/14/81/562841481.db2.gz XUWBZTNMKJYVRD-UHFFFAOYSA-N 1 1 510.642 3.328 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148608222 562841522 /nfs/dbraw/zinc/84/15/22/562841522.db2.gz INVXZIIHCKLVCZ-UHFFFAOYSA-N 1 1 532.595 3.298 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@@H]4CCC[N@@H+](C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148626541 562841601 /nfs/dbraw/zinc/84/16/01/562841601.db2.gz YBQHSAWMEUXDRL-HSZRJFAPSA-N 1 1 541.675 3.322 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCN(C[C@H]4CCC[N@@H+](C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148626702 562841542 /nfs/dbraw/zinc/84/15/42/562841542.db2.gz YBQHSAWMEUXDRL-QHCPKHFHSA-N 1 1 541.675 3.322 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148636917 562841605 /nfs/dbraw/zinc/84/16/05/562841605.db2.gz VLGFLFLDANVHKG-UHFFFAOYSA-N 1 1 514.605 3.159 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CC[N@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639073 562841559 /nfs/dbraw/zinc/84/15/59/562841559.db2.gz UDNXLTSRSSUKIN-JOCHJYFZSA-N 1 1 527.648 3.120 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N[C@@H]3CC[N@@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639073 562841558 /nfs/dbraw/zinc/84/15/58/562841558.db2.gz UDNXLTSRSSUKIN-JOCHJYFZSA-N 1 1 527.648 3.120 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N[C@H]3CC[N@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639224 562841565 /nfs/dbraw/zinc/84/15/65/562841565.db2.gz UDNXLTSRSSUKIN-QFIPXVFZSA-N 1 1 527.648 3.120 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N[C@H]3CC[N@@H+](C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148639224 562841564 /nfs/dbraw/zinc/84/15/64/562841564.db2.gz UDNXLTSRSSUKIN-QFIPXVFZSA-N 1 1 527.648 3.120 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685019 562841615 /nfs/dbraw/zinc/84/16/15/562841615.db2.gz JMOLMCBABVAYTF-RPBOFIJWSA-N 1 1 532.595 3.032 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@H]4CCC[C@@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685226 562841630 /nfs/dbraw/zinc/84/16/30/562841630.db2.gz JMOLMCBABVAYTF-DQEYMECFSA-N 1 1 532.595 3.032 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685436 562841610 /nfs/dbraw/zinc/84/16/10/562841610.db2.gz JMOLMCBABVAYTF-JWQCQUIFSA-N 1 1 532.595 3.032 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@H]4CCC[C@H]4O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148685631 562841670 /nfs/dbraw/zinc/84/16/70/562841670.db2.gz JMOLMCBABVAYTF-LOSJGSFVSA-N 1 1 532.595 3.032 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](CC(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1 ZINC000148717023 562841693 /nfs/dbraw/zinc/84/16/93/562841693.db2.gz DPJBHUNXNGXHKX-UHFFFAOYSA-N 1 1 534.611 3.349 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148734236 562841730 /nfs/dbraw/zinc/84/17/30/562841730.db2.gz NECBBSJEIAPKEO-UHFFFAOYSA-N 1 1 523.685 3.243 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148976338 562842057 /nfs/dbraw/zinc/84/20/57/562842057.db2.gz YZYXXXVDPPGXGW-UHFFFAOYSA-N 1 1 527.648 3.074 1 30 KGEFMO C[C@H]1C[N@@H+](CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cccc(C#N)c3)n[nH]c2C1(C)C ZINC000149327291 562842606 /nfs/dbraw/zinc/84/26/06/562842606.db2.gz BDROYNJJQUTJAO-SFHVURJKSA-N 1 1 505.623 3.137 1 30 KGEFMO C[C@H]1C[N@@H+](CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(C#N)cc3)n[nH]c2C1(C)C ZINC000149495573 562842699 /nfs/dbraw/zinc/84/26/99/562842699.db2.gz UXZDEAGPWNXBDF-SFHVURJKSA-N 1 1 505.623 3.137 1 30 KGEFMO C[N@H+]1CC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000149578104 562842721 /nfs/dbraw/zinc/84/27/21/562842721.db2.gz OTWBRMVLABOOEZ-OAQYLSRUSA-N 1 1 553.573 3.126 1 30 KGEFMO CO[C@@H]1[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+]3CCCC3)=C(C[C@@H](C)C[C@@H]1OC)C2=O ZINC000150546631 562844454 /nfs/dbraw/zinc/84/44/54/562844454.db2.gz IOCMMMVAUBOPPV-JAONMSCJSA-N 1 1 656.821 3.102 1 30 KGEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](CC(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167440698 562850791 /nfs/dbraw/zinc/85/07/91/562850791.db2.gz DHWMEOLHCVFNTG-UHFFFAOYSA-N 1 1 537.039 3.404 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467078 562850927 /nfs/dbraw/zinc/85/09/27/562850927.db2.gz CTDQVLXGZGAQRL-FTJBHMTQSA-N 1 1 531.060 3.408 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H]4CCC[C@@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467207 562850929 /nfs/dbraw/zinc/85/09/29/562850929.db2.gz CTDQVLXGZGAQRL-UIOOFZCWSA-N 1 1 531.060 3.408 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467321 562850896 /nfs/dbraw/zinc/85/08/96/562850896.db2.gz CTDQVLXGZGAQRL-CLJLJLNGSA-N 1 1 531.060 3.408 1 30 KGEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+]([C@H]4CCC[C@H]4O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167467437 562850908 /nfs/dbraw/zinc/85/09/08/562850908.db2.gz CTDQVLXGZGAQRL-IZZNHLLZSA-N 1 1 531.060 3.408 1 30 KGEFMO N#Cc1ccn2cc(C(=O)NCc3cccc(C(=O)Nc4nc5c(s4)C[C@@H]([NH+]4CCOCC4)CC5)c3)nc2c1 ZINC000167967105 562851176 /nfs/dbraw/zinc/85/11/76/562851176.db2.gz QFAAIMREFVUHEO-NRFANRHFSA-N 1 1 541.637 3.034 1 30 KGEFMO N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(N4CC[N@H+]5CCC[C@H]5C4)cc3Cl)C2)cc(C(F)(F)F)n1 ZINC000168609502 562851473 /nfs/dbraw/zinc/85/14/73/562851473.db2.gz DGHLJYVTMZZXAM-IRXDYDNUSA-N 1 1 540.999 3.357 1 30 KGEFMO CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(C[NH+]3CCOCC3)cc2)c(O)cc1O ZINC000169306705 562853595 /nfs/dbraw/zinc/85/35/95/562853595.db2.gz IBHAGSBJXPUIFA-UHFFFAOYSA-N 1 1 580.686 3.487 1 30 KGEFMO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CCc3cc(C#N)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169354140 562863620 /nfs/dbraw/zinc/86/36/20/562863620.db2.gz JPBNLFIIFNMMLS-LITSAYRRSA-N 1 1 541.714 3.423 1 30 KGEFMO CC(C)(C)[NH+]1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nc(C#N)ncc4C(=O)NCC(F)(F)F)C3)c(Cl)c2)CC1 ZINC000169684968 562865010 /nfs/dbraw/zinc/86/50/10/562865010.db2.gz QWXAIQACRDMYIK-SFHVURJKSA-N 1 1 614.094 3.267 1 30 KGEFMO C[N@H+]1CC[C@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710210 562870529 /nfs/dbraw/zinc/87/05/29/562870529.db2.gz OTWBRMVLABOOEZ-NRFANRHFSA-N 1 1 553.573 3.126 1 30 KGEFMO COC(=O)N1CCC([NH+]2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)CC1 ZINC000169711899 562871148 /nfs/dbraw/zinc/87/11/48/562871148.db2.gz HXWVJFIBBTXSNG-UHFFFAOYSA-N 1 1 576.065 3.192 1 30 KGEFMO COC(=O)N[C@@H]1C[N@H+](C2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C[C@@H]1C ZINC000169711912 562871145 /nfs/dbraw/zinc/87/11/45/562871145.db2.gz AHBPZUKPMFDUIP-KSFYIVLOSA-N 1 1 590.092 3.484 1 30 KGEFMO C[NH+]1CC(N2CCN(c3cc(C(F)F)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C1 ZINC000169711934 562871191 /nfs/dbraw/zinc/87/11/91/562871191.db2.gz PSBZLLDVRMUDIU-UHFFFAOYSA-N 1 1 528.999 3.341 1 30 KGEFMO N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(NC4CC[NH+](C5COC5)CC4)c3Cl)nn12 ZINC000169711964 562871196 /nfs/dbraw/zinc/87/11/96/562871196.db2.gz DCAIOCXHNAGAPE-UHFFFAOYSA-N 1 1 504.986 3.114 1 30 KGEFMO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[NH+](CC)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000199391685 562872974 /nfs/dbraw/zinc/87/29/74/562872974.db2.gz GAARYPFMGZTUSF-ZPGRZCPFSA-N 1 1 732.886 3.398 1 30 KGEFMO C#CCO[C@]1(C)CC[N@@H+]2C[C@@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209370693 562876892 /nfs/dbraw/zinc/87/68/92/562876892.db2.gz IKPMZYSJPPAXEP-KYDWNHBBSA-N 1 1 531.653 3.454 1 30 KGEFMO C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N5CC[NH+](CCOC)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000217553382 562877590 /nfs/dbraw/zinc/87/75/90/562877590.db2.gz OCZUEDNFZLWPEY-BCRBLDSWSA-N 1 1 762.912 3.025 1 30 KGEFMO N#C[C@H]1C[C@@H]([N@H+]2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221149631 562878825 /nfs/dbraw/zinc/87/88/25/562878825.db2.gz MOKWSWWQPAFYBD-DFHZNHDVSA-N 1 1 528.532 3.296 1 30 KGEFMO N#C[C@H]1C[C@H]([N@H+]2CC[C@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000221149732 562878801 /nfs/dbraw/zinc/87/88/01/562878801.db2.gz MOKWSWWQPAFYBD-DZASIIFFSA-N 1 1 528.532 3.296 1 30 KGEFMO N#C[C@H]1C[C@@H]([N@H+]2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976385 562880017 /nfs/dbraw/zinc/88/00/17/562880017.db2.gz MOKWSWWQPAFYBD-ZLHSVIROSA-N 1 1 528.532 3.296 1 30 KGEFMO N#C[C@H]1C[C@H]([N@H+]2CC[C@@H](F)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 ZINC000222976440 562879990 /nfs/dbraw/zinc/87/99/90/562879990.db2.gz MOKWSWWQPAFYBD-UMHPPVOVSA-N 1 1 528.532 3.296 1 30 KGEFMO COc1ccc(F)cc1-c1c2c(C#N)c(C3=CC[N@@H+](CC(=O)N4CCC[C@@H]4CO)CC3)[nH]c2ncc1F ZINC000226060510 562880916 /nfs/dbraw/zinc/88/09/16/562880916.db2.gz IOIQAELYWFFXCN-GOSISDBHSA-N 1 1 507.541 3.461 1 30 KGEFMO COc1ccc(F)cc1-c1c2c(C#N)c(C3=CC[N@H+](CC(=O)N4CCC[C@@H]4CO)CC3)[nH]c2ncc1F ZINC000226060510 562880915 /nfs/dbraw/zinc/88/09/15/562880915.db2.gz IOIQAELYWFFXCN-GOSISDBHSA-N 1 1 507.541 3.461 1 30 KGEFMO N#Cc1ccc2nc(C3CC[NH+](CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)[nH]c2c1 ZINC000299834992 562886653 /nfs/dbraw/zinc/88/66/53/562886653.db2.gz UOIYSWHNHMSFFM-UHFFFAOYSA-N 1 1 569.647 3.464 1 30 KGEFMO Cc1nccn1CC1=CC(=CN[C@@H]2CCCC[C@H]2NC=C2C=C(Cn3cc[nH+]c3C)C=CC2=O)C(=O)C=C1 ZINC000377848855 562896468 /nfs/dbraw/zinc/89/64/68/562896468.db2.gz XHMDRMBSUIRIIE-VSGBNLITSA-O 1 1 511.650 3.205 1 30 KGEFMO C=C1C[C@]23C[C@H](OC(C)=O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000653700802 562907353 /nfs/dbraw/zinc/90/73/53/562907353.db2.gz MRFJQLYJXYQSSK-PCPBKBJYSA-N 1 1 583.722 3.092 1 30 KGEFMO C=C1C[C@]23C[C@H](OC(C)=O)[C@@]4(O)[C@]56C[C@@H](O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36 ZINC000653700803 562907378 /nfs/dbraw/zinc/90/73/78/562907378.db2.gz MRFJQLYJXYQSSK-PEBQWULUSA-N 1 1 583.722 3.092 1 30 KGEFMO CCCCCCCCCC[N@@H+](CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707416 562907898 /nfs/dbraw/zinc/90/78/98/562907898.db2.gz LXHBTIVQHQXWBT-AQXIMQTBSA-N 1 1 517.704 3.195 1 30 KGEFMO CCCCCCCCCC[N@@H+](CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653707417 562907877 /nfs/dbraw/zinc/90/78/77/562907877.db2.gz LXHBTIVQHQXWBT-YCBFDDBMSA-N 1 1 517.704 3.195 1 30 KGEFMO CCCCCCCCCCC[C@H](O)C[N@@H+](CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714179 562908373 /nfs/dbraw/zinc/90/83/73/562908373.db2.gz LLDNZWVIUOOPNG-AUALTVSOSA-N 1 1 575.784 3.337 1 30 KGEFMO CCCCCCCCCCC[C@@H](O)C[N@@H+](CCO)C[C@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714180 562908361 /nfs/dbraw/zinc/90/83/61/562908361.db2.gz LLDNZWVIUOOPNG-BTJAVPEDSA-N 1 1 575.784 3.337 1 30 KGEFMO CCCCCCCCCCC[C@H](O)C[N@@H+](CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714181 562908351 /nfs/dbraw/zinc/90/83/51/562908351.db2.gz LLDNZWVIUOOPNG-PLIRGFQCSA-N 1 1 575.784 3.337 1 30 KGEFMO CCCCCCCCCCC[C@@H](O)C[N@@H+](CCO)C[C@@H](O)COC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000653714182 562908312 /nfs/dbraw/zinc/90/83/12/562908312.db2.gz LLDNZWVIUOOPNG-SVWWGONSSA-N 1 1 575.784 3.337 1 30 KGEFMO CCc1cc2c(cc1N1CCN(C(=O)[C@@H]3COCC[NH2+]3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653762726 562911416 /nfs/dbraw/zinc/91/14/16/562911416.db2.gz BKLAPVHNQGHLHN-DEOSSOPVSA-N 1 1 511.626 3.109 1 30 KGEFMO CCc1cc2c(cc1N1CCN(C(=O)[C@H]3COCC[NH2+]3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653762727 562911462 /nfs/dbraw/zinc/91/14/62/562911462.db2.gz BKLAPVHNQGHLHN-XMMPIXPASA-N 1 1 511.626 3.109 1 30 KGEFMO Cn1c(C(=O)NCCC[NH+]2CCOCC2)cc2c1ncnc2-c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000653850705 562915532 /nfs/dbraw/zinc/91/55/32/562915532.db2.gz UQZJYSAYRDKDNV-UHFFFAOYSA-N 1 1 523.597 3.211 1 30 KGEFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)CC2CCOCC2)Oc2ncc(C#Cc3cccc(F)c3)cc2C1=O ZINC000061922546 562703337 /nfs/dbraw/zinc/70/33/37/562703337.db2.gz ZDHAPNUDEOSPDM-PBDKAQRYSA-N 1 1 509.622 3.199 3 30 KGEFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(F)cc2)Oc2ncc(C#Cc3cccnc3)cc2C1=O ZINC000061922547 562703329 /nfs/dbraw/zinc/70/33/29/562703329.db2.gz XTWZIVUPDNYJMX-IZVMNLJQSA-N 1 1 502.590 3.368 3 30 KGEFMO CCCC#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000061922739 562703411 /nfs/dbraw/zinc/70/34/11/562703411.db2.gz ZBCREHINDTUCBX-BUEREQSYSA-N 1 1 528.671 3.468 3 30 KGEFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)CC2CC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000061922745 562703372 /nfs/dbraw/zinc/70/33/72/562703372.db2.gz RFKINOJAXDJBJC-BVFVYWQFSA-N 1 1 500.636 3.336 3 30 KGEFMO CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCC[NH+]3CCOCC3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000072137945 562728486 /nfs/dbraw/zinc/72/84/86/562728486.db2.gz UFLNOMSZNUMDSV-SKSNSLHESA-N 1 1 596.794 3.024 3 30 KGEFMO CC(C)(O)C#Cc1cccc(-c2nc(C(=O)NCCC[NH+]3CCOCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000072137946 562728543 /nfs/dbraw/zinc/72/85/43/562728543.db2.gz UFLNOMSZNUMDSV-TYYRVOGCSA-N 1 1 596.794 3.024 3 30 KGEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)CC2CCOCC2)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O ZINC000072139325 562728847 /nfs/dbraw/zinc/72/88/47/562728847.db2.gz WFHCWVTWIFSLHF-PFPZSTESSA-N 1 1 544.689 3.353 3 30 KGEFMO COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](C[N@@H+](C)CC2CCOCC2)O3)cc1 ZINC000095570849 562768586 /nfs/dbraw/zinc/76/85/86/562768586.db2.gz GXOCMZQOSRLXNH-RZIGYZOXSA-N 1 1 521.658 3.069 3 30 KGEFMO