smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000015445496 1068127036 /nfs/dbraw/zinc/12/70/36/1068127036.db2.gz ACCGJSOXPOIGOS-FQEVSTJZSA-N 1 0 463.604 0.338 20 30 JCEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000015445497 1068126920 /nfs/dbraw/zinc/12/69/20/1068126920.db2.gz ACCGJSOXPOIGOS-HXUWFJFHSA-N 1 0 463.604 0.338 20 30 JCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)CC1 ZINC000029160279 1070363294 /nfs/dbraw/zinc/36/32/94/1070363294.db2.gz BXTIXNIAPXWIKJ-UHFFFAOYSA-N 1 0 473.599 0.726 20 30 JCEDRO N#Cc1ccc(C[N@H+]2CCCN(C(=O)Cn3c4ccc(S(N)(=O)=O)cc4oc3=O)CC2)cc1 ZINC000029781361 1070431120 /nfs/dbraw/zinc/43/11/20/1070431120.db2.gz ZPMZLMYQUWWMPG-UHFFFAOYSA-N 1 0 469.523 0.848 20 30 JCEDRO CC(C)N(C)C(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000030272689 1067801783 /nfs/dbraw/zinc/80/17/83/1067801783.db2.gz NNFJFXMVSJKSOY-UHFFFAOYSA-N 1 0 475.615 0.970 20 30 JCEDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cn2)CC1 ZINC000043751474 1070498843 /nfs/dbraw/zinc/49/88/43/1070498843.db2.gz AYUNUQBUEIBKQP-UHFFFAOYSA-N 1 0 483.598 0.921 20 30 JCEDRO CCCNC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000060269624 1067656333 /nfs/dbraw/zinc/65/63/33/1067656333.db2.gz ZVNXHZNPMYOMHN-LJQANCHMSA-N 1 0 461.588 0.629 20 30 JCEDRO CCCNC(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000060269626 1067655739 /nfs/dbraw/zinc/65/57/39/1067655739.db2.gz ZVNXHZNPMYOMHN-IBGZPJMESA-N 1 0 461.588 0.629 20 30 JCEDRO CC(C)C(=O)NC[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000060361163 1067657102 /nfs/dbraw/zinc/65/71/02/1067657102.db2.gz YRSIAQODEFKUOW-IBGZPJMESA-N 1 0 475.615 0.875 20 30 JCEDRO CC(C)C(=O)NC[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000060361164 1067657090 /nfs/dbraw/zinc/65/70/90/1067657090.db2.gz YRSIAQODEFKUOW-LJQANCHMSA-N 1 0 475.615 0.875 20 30 JCEDRO COCCCNC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000108407495 1069470631 /nfs/dbraw/zinc/47/06/31/1069470631.db2.gz PZVNHKJQOAOFDB-UHFFFAOYSA-N 1 0 491.614 0.256 20 30 JCEDRO C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)CC1 ZINC000108929543 1069695154 /nfs/dbraw/zinc/69/51/54/1069695154.db2.gz VJGGAGIZNMBGHU-UHFFFAOYSA-N 1 0 450.517 0.782 20 30 JCEDRO CCn1c2nnc(CONC(N)=C3C(=[NH2+])C4(CCCC4)N(C)C3=O)n2c2ccccc2c1=O ZINC000109086701 1069883550 /nfs/dbraw/zinc/88/35/50/1069883550.db2.gz NKECPLSOZGRUKF-UHFFFAOYSA-N 1 0 450.503 0.851 20 30 JCEDRO C[NH+]1CCN(c2ncccc2CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000109258659 1069479833 /nfs/dbraw/zinc/47/98/33/1069479833.db2.gz GRRSDKMHLDFTFC-UHFFFAOYSA-N 1 0 483.598 0.921 20 30 JCEDRO COC(=O)CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)CC(C)C ZINC000109390347 1069480536 /nfs/dbraw/zinc/48/05/36/1069480536.db2.gz HUXTVHOENNJQEW-UHFFFAOYSA-N 1 0 450.561 0.912 20 30 JCEDRO CCN(CC)C(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000477226656 1067772613 /nfs/dbraw/zinc/77/26/13/1067772613.db2.gz ZJTIFTABUWZNCK-UHFFFAOYSA-N 1 0 475.615 0.972 20 30 JCEDRO C[NH+](C)CCn1c2cc(NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)ccc2oc1=O ZINC000483166484 1070220488 /nfs/dbraw/zinc/22/04/88/1070220488.db2.gz WUKFAFFPOWUXBL-UHFFFAOYSA-N 1 0 463.498 0.710 20 30 JCEDRO C[NH+](C)CCn1c2cc(NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc2oc1=O ZINC000483559849 1070224215 /nfs/dbraw/zinc/22/42/15/1070224215.db2.gz IEHLPJPAJMMGHN-UHFFFAOYSA-N 1 0 463.498 0.710 20 30 JCEDRO C[NH+](C)CCn1c2cc(NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccc2oc1=O ZINC000485097542 1070260266 /nfs/dbraw/zinc/26/02/66/1070260266.db2.gz ANESOXRFNJEUFG-UHFFFAOYSA-N 1 0 463.498 0.710 20 30 JCEDRO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C[NH+]4CCCC4)CC3)CC2)cc1 ZINC000487559564 1070305268 /nfs/dbraw/zinc/30/52/68/1070305268.db2.gz SCPZRRQQTDAKNE-UHFFFAOYSA-N 1 0 473.599 0.726 20 30 JCEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000498381775 1068499181 /nfs/dbraw/zinc/49/91/81/1068499181.db2.gz ILROMZAINOCIEM-UHFFFAOYSA-N 1 0 469.567 0.883 20 30 JCEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C[NH+]3CCSCC3)c2)c1=O ZINC000499235189 1068825798 /nfs/dbraw/zinc/82/57/98/1068825798.db2.gz SSPYVFBBIXWNIQ-UHFFFAOYSA-N 1 0 457.556 0.731 20 30 JCEDRO C[NH+]1CCN(c2cc(CNC(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccn2)CC1 ZINC000499588157 1069498830 /nfs/dbraw/zinc/49/88/30/1069498830.db2.gz FWBULPISEYCBRR-UHFFFAOYSA-N 1 0 483.598 0.921 20 30 JCEDRO C[NH+]1CCN(c2cc(CNC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccn2)CC1 ZINC000499599124 1069499993 /nfs/dbraw/zinc/49/99/93/1069499993.db2.gz ICXZHYWMWSHXIT-UHFFFAOYSA-N 1 0 483.598 0.921 20 30 JCEDRO COCCOc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C3CC[NH+](C)CC3)c2=O)cc1 ZINC000501223428 1068286111 /nfs/dbraw/zinc/28/61/11/1068286111.db2.gz DQAAPXZCAKMCPG-UHFFFAOYSA-N 1 0 482.606 0.983 20 30 JCEDRO CCCNC(=O)C1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000501878091 1068329745 /nfs/dbraw/zinc/32/97/45/1068329745.db2.gz XIFYSNZZLABAAO-UHFFFAOYSA-N 1 0 461.588 0.629 20 30 JCEDRO CCN1CC[NH+](CCCCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000502838481 1068390601 /nfs/dbraw/zinc/39/06/01/1068390601.db2.gz BYHFWYHJQDFWCV-UHFFFAOYSA-N 1 0 462.620 0.992 20 30 JCEDRO CCN1CC[NH+](CCCCNC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000502861566 1068391685 /nfs/dbraw/zinc/39/16/85/1068391685.db2.gz LOGOTWOUAYGCAZ-UHFFFAOYSA-N 1 0 462.620 0.992 20 30 JCEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)C(C)C ZINC000503402485 1068435646 /nfs/dbraw/zinc/43/56/46/1068435646.db2.gz AWTLNUKVHZJXMX-FQEVSTJZSA-N 1 0 456.657 0.504 20 30 JCEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)C(C)C ZINC000503402486 1068435397 /nfs/dbraw/zinc/43/53/97/1068435397.db2.gz AWTLNUKVHZJXMX-HXUWFJFHSA-N 1 0 456.657 0.504 20 30 JCEDRO CC[NH+]1CCN([C@H]2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)C2)CC1 ZINC000503593628 1068445006 /nfs/dbraw/zinc/44/50/06/1068445006.db2.gz BBMUKQLEXJIHNQ-NRFANRHFSA-N 1 0 474.631 0.103 20 30 JCEDRO CC[NH+]1CCN([C@@H]2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)C2)CC1 ZINC000503593629 1068445051 /nfs/dbraw/zinc/44/50/51/1068445051.db2.gz BBMUKQLEXJIHNQ-OAQYLSRUSA-N 1 0 474.631 0.103 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=O)C[NH+]3CCCC3)CC2)cc1 ZINC000503629106 1068453102 /nfs/dbraw/zinc/45/31/02/1068453102.db2.gz OLLXKQRDNQRSGM-UHFFFAOYSA-N 1 0 477.587 0.198 20 30 JCEDRO CC[NH+](CC)CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000505360874 1068511088 /nfs/dbraw/zinc/51/10/88/1068511088.db2.gz BTSSVKKNBQLTEC-UHFFFAOYSA-N 1 0 475.615 0.972 20 30 JCEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2C)c(=O)n1C1CC[NH+](C)CC1 ZINC000507085759 1069375617 /nfs/dbraw/zinc/37/56/17/1069375617.db2.gz FQUJFWZLCBOQLZ-UHFFFAOYSA-N 1 0 458.559 0.890 20 30 JCEDRO Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C2CC[NH+](C)CC2)c1=O ZINC000507087985 1069376313 /nfs/dbraw/zinc/37/63/13/1069376313.db2.gz LRGJUNAVOPTSES-UHFFFAOYSA-N 1 0 470.570 0.986 20 30 JCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(c3ccnn3CCO)CC2)CC1 ZINC000507676783 1069399347 /nfs/dbraw/zinc/39/93/47/1069399347.db2.gz MTJLRCSKAOHINR-UHFFFAOYSA-N 1 0 486.598 0.460 20 30 JCEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000508935298 1069529471 /nfs/dbraw/zinc/52/94/71/1069529471.db2.gz WOMJXIBAYFMXQP-UHFFFAOYSA-N 1 0 469.567 0.883 20 30 JCEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1c2ccc(S(N)(=O)=O)cc2oc1=O ZINC000508949591 1069532693 /nfs/dbraw/zinc/53/26/93/1069532693.db2.gz KKRMPDSUQNEZOV-UHFFFAOYSA-N 1 0 457.512 0.704 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=O)C[NH+](CC)CC)CC2)cc1 ZINC000510193362 1067707229 /nfs/dbraw/zinc/70/72/29/1067707229.db2.gz QGFUWORYQVYKON-UHFFFAOYSA-N 1 0 479.603 0.444 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccc([N+](=O)[O-])cc3)sc2=C(C#N)C(=O)NC[C@@H]2CCCO2)CC1 ZINC000513029036 1068190047 /nfs/dbraw/zinc/19/00/47/1068190047.db2.gz HGWZNZMRURXQRV-IBGZPJMESA-N 1 0 497.577 0.883 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccc([N+](=O)[O-])cc3)sc2=C(C#N)C(=O)NC[C@H]2CCCO2)CC1 ZINC000513029037 1068190111 /nfs/dbraw/zinc/19/01/11/1068190111.db2.gz HGWZNZMRURXQRV-LJQANCHMSA-N 1 0 497.577 0.883 20 30 JCEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3csc(C)n3)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000513029138 1068190149 /nfs/dbraw/zinc/19/01/49/1068190149.db2.gz INFVJRSDYGTMNI-UHFFFAOYSA-N 1 0 486.667 0.609 20 30 JCEDRO COC(=O)c1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C3CC[NH+](C)CC3)c2=O)oc1C ZINC000513029603 1068190093 /nfs/dbraw/zinc/19/00/93/1068190093.db2.gz NROANIDGJCFVES-UHFFFAOYSA-N 1 0 484.578 0.990 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3cccc(F)c3)sc2=C(C#N)C(=O)N2CCOCC2)CC1 ZINC000513039425 1068190728 /nfs/dbraw/zinc/19/07/28/1068190728.db2.gz AKKLQJUHGKZKTC-UHFFFAOYSA-N 1 0 456.543 0.677 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccccc3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000513039989 1068190780 /nfs/dbraw/zinc/19/07/80/1068190780.db2.gz DMOTYJDNAPVLOG-UHFFFAOYSA-N 1 0 481.622 0.128 20 30 JCEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3F)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000513042077 1068190626 /nfs/dbraw/zinc/19/06/26/1068190626.db2.gz POYUFZXVPMPNQJ-UHFFFAOYSA-N 1 0 483.613 0.983 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccccc3F)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000513042801 1068190549 /nfs/dbraw/zinc/19/05/49/1068190549.db2.gz TXWNCICIYALUJB-UHFFFAOYSA-N 1 0 499.612 0.267 20 30 JCEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2cccc3c2OCCO3)c(=O)n1C1CC[NH+](C)CC1 ZINC000513043358 1068190808 /nfs/dbraw/zinc/19/08/08/1068190808.db2.gz ZYYFERGRIPXONW-UHFFFAOYSA-N 1 0 484.578 0.213 20 30 JCEDRO C[NH+]1CCC(n2c(=O)c(=Cc3ccsc3)sc2=C(C#N)C(=O)NCCN2CCOCC2)CC1 ZINC000514341248 1068561709 /nfs/dbraw/zinc/56/17/09/1068561709.db2.gz KNILYNSEVDOPMO-UHFFFAOYSA-N 1 0 487.651 0.189 20 30 JCEDRO CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccs3)c(=O)n2C2CC[NH+](C)CC2)CC1 ZINC000514341417 1068569565 /nfs/dbraw/zinc/56/95/65/1068569565.db2.gz MZLREPKFOKZZCH-UHFFFAOYSA-N 1 0 471.652 0.905 20 30 JCEDRO CCOCCCNC(=O)C(C#N)=c1sc(=Cc2csc(C)n2)c(=O)n1C1CC[NH+](C)CC1 ZINC000514341615 1068605495 /nfs/dbraw/zinc/60/54/95/1068605495.db2.gz QWYZXMOTVXGBSE-UHFFFAOYSA-N 1 0 475.640 0.987 20 30 JCEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000514342312 1068564361 /nfs/dbraw/zinc/56/43/61/1068564361.db2.gz OZTGFHRZBURODV-IBGZPJMESA-N 1 0 496.703 0.916 20 30 JCEDRO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000514342313 1068564297 /nfs/dbraw/zinc/56/42/97/1068564297.db2.gz OZTGFHRZBURODV-LJQANCHMSA-N 1 0 496.703 0.916 20 30 JCEDRO CCc1nc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C3CC[NH+](C)CC3)c2=O)cs1 ZINC000514357967 1068585242 /nfs/dbraw/zinc/58/52/42/1068585242.db2.gz AWBYRPRTHQZMGO-UHFFFAOYSA-N 1 0 473.624 0.557 20 30 JCEDRO 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C[NH+](C)CC(C)(C)Cn1c(=O)c(=Cc2ccccc2)sc1=C(C#N)C(=O)N1CCOCC1 ZINC000608912402 1067770776 /nfs/dbraw/zinc/77/07/76/1067770776.db2.gz KZJRANGFRZZHNC-UHFFFAOYSA-N 1 0 454.596 0.859 20 30 JCEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000608912411 1067770762 /nfs/dbraw/zinc/77/07/62/1067770762.db2.gz MBUQQIIPPOVEJX-UHFFFAOYSA-N 1 0 487.582 0.671 20 30 JCEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(F)c2)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000608912428 1067770112 /nfs/dbraw/zinc/77/01/12/1067770112.db2.gz WMQATKYICIYQNA-UHFFFAOYSA-N 1 0 490.601 0.911 20 30 JCEDRO COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(C)(C)C[NH+](C)C)c2=O)c1 ZINC000608912463 1067770471 /nfs/dbraw/zinc/77/04/71/1067770471.db2.gz NWNRETYPPYKDGW-UHFFFAOYSA-N 1 0 484.622 0.868 20 30 JCEDRO COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CC(C)(C)C[NH+](C)C ZINC000608912481 1067770443 /nfs/dbraw/zinc/77/04/43/1067770443.db2.gz OINOVUVOKOKQLN-UHFFFAOYSA-N 1 0 472.611 0.772 20 30 JCEDRO 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C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cc1 ZINC000642803490 1070633388 /nfs/dbraw/zinc/63/33/88/1070633388.db2.gz NMYCURPMCGPDSA-SFHVURJKSA-N 1 0 452.577 0.905 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000642950976 1070648381 /nfs/dbraw/zinc/64/83/81/1070648381.db2.gz PCNQZRJHLUGUPB-UHFFFAOYSA-N 1 0 486.598 0.895 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(C)(C)N2CC[NH+](C)CC2)cc1 ZINC000642959229 1070653726 /nfs/dbraw/zinc/65/37/26/1070653726.db2.gz MJGCMYIGRZKLIS-UHFFFAOYSA-N 1 0 451.593 0.574 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C(C)C)N2CC[NH+](C)CC2)cc1 ZINC000642960768 1070653709 /nfs/dbraw/zinc/65/37/09/1070653709.db2.gz GZQPXMQHUWSWSJ-FQEVSTJZSA-N 1 0 465.620 0.820 20 30 JCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)cc1 ZINC000642960769 1070653661 /nfs/dbraw/zinc/65/36/61/1070653661.db2.gz GZQPXMQHUWSWSJ-HXUWFJFHSA-N 1 0 465.620 0.820 20 30 JCEDRO 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COCC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1 ZINC000920786302 1068921421 /nfs/dbraw/zinc/92/14/21/1068921421.db2.gz DIUPLCYMPIDDQR-LYBHJNIJSA-N 1 0 465.576 0.665 20 30 JCEDRO COCC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC1 ZINC000920787883 1068923988 /nfs/dbraw/zinc/92/39/88/1068923988.db2.gz ZGZIMJVFLPUVOM-CLCOLTQESA-N 1 0 465.576 0.665 20 30 JCEDRO COCC[NH+]1CCC(NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1 ZINC000920787885 1068923882 /nfs/dbraw/zinc/92/38/82/1068923882.db2.gz ZGZIMJVFLPUVOM-LYBHJNIJSA-N 1 0 465.576 0.665 20 30 JCEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1=O ZINC000921054502 1068941063 /nfs/dbraw/zinc/94/10/63/1068941063.db2.gz FXDGPLCPYUMJCK-UHFFFAOYSA-N 1 0 451.527 0.803 20 30 JCEDRO C[NH+]1CCN(c2ncccc2CNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000921167373 1068952879 /nfs/dbraw/zinc/95/28/79/1068952879.db2.gz HUPBUHZMLINKRR-UHFFFAOYSA-N 1 0 456.572 0.969 20 30 JCEDRO 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C=CCC(C)(C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144076957 1070413610 /nfs/dbraw/zinc/41/36/10/1070413610.db2.gz RKQQKOMWCUITAO-UONOGXRCSA-N 1 0 464.523 0.279 20 30 JCEDRO C=CCC(C)(C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001144077522 1070413818 /nfs/dbraw/zinc/41/38/18/1070413818.db2.gz AJWBBENLXRWDAQ-BZSNNMDCSA-N 1 0 451.612 0.820 20 30 JCEDRO C=C(C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)C(F)(F)F ZINC001144215369 1070418187 /nfs/dbraw/zinc/41/81/87/1070418187.db2.gz OYPYALZJQKJJOV-KKUMJFAQSA-N 1 0 463.501 0.336 20 30 JCEDRO C=C(Cc1ccccc1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144407800 1070429827 /nfs/dbraw/zinc/42/98/27/1070429827.db2.gz JHKLOYPBSAQPPK-ROUUACIJSA-N 1 0 498.540 0.476 20 30 JCEDRO C=C(Cc1ccccc1)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N ZINC001144407801 1070429573 /nfs/dbraw/zinc/42/95/73/1070429573.db2.gz JHKLOYPBSAQPPK-ZWKOTPCHSA-N 1 0 498.540 0.476 20 30 JCEDRO COC(=O)[C@H](CCCC[NH3+])N(C(=O)[C@H](CS)NC(C)=O)S(=O)(=O)c1ccc(C)cc1 ZINC001144427077 1070431664 /nfs/dbraw/zinc/43/16/64/1070431664.db2.gz SFVIBHJYNOYFPT-IRXDYDNUSA-N 1 0 459.590 0.617 20 30 JCEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)/C=C/C(=O)c1ccccc1)C(N)=O ZINC001144714878 1070441567 /nfs/dbraw/zinc/44/15/67/1070441567.db2.gz RUYFYXBDURPLTH-JXMHGPEVSA-N 1 0 499.612 0.656 20 30 JCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC001144931547 1070457465 /nfs/dbraw/zinc/45/74/65/1070457465.db2.gz GQHCYAMZLYJWSK-INIZCTEOSA-N 1 0 457.556 0.833 20 30 JCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC001144931548 1070457579 /nfs/dbraw/zinc/45/75/79/1070457579.db2.gz GQHCYAMZLYJWSK-MRXNPFEDSA-N 1 0 457.556 0.833 20 30 JCEDRO CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N(c1ncccn1)C1C[NH2+]C1)c1nsc(N)n1 ZINC001146631743 1070520532 /nfs/dbraw/zinc/52/05/32/1070520532.db2.gz HLDGXMFZDRPFQV-BRJLIKDPSA-N 1 0 462.536 0.756 20 30 JCEDRO Cc1ncc(C[NH3+])c(=N)n1C(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c1nsc(N)n1 ZINC001146633940 1070522279 /nfs/dbraw/zinc/52/22/79/1070522279.db2.gz NRFKAORORRIQFB-URSSEUCOSA-N 1 0 450.525 0.745 20 30 JCEDRO CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@@H](CO)Cc1c[nH]cn1)c1nsc(N)n1 ZINC001146642263 1070522836 /nfs/dbraw/zinc/52/28/36/1070522836.db2.gz GHBYNPQPTHCCIM-BDTGEYNQSA-N 1 0 453.525 0.404 20 30 JCEDRO CCOC(=O)CN(CC[NH3+])C(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c1nsc(N)n1 ZINC001146642766 1070523218 /nfs/dbraw/zinc/52/32/18/1070523218.db2.gz LMIMQKVLGGKTCD-WSDLNYQXSA-N 1 0 458.541 0.312 20 30 JCEDRO C[N@@H+]1CCCN(CCNC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2nsc(N)n2)CC1 ZINC001146643408 1070523890 /nfs/dbraw/zinc/52/38/90/1070523890.db2.gz UIBQQLFQCPSWKB-ZVHZXABRSA-N 1 0 469.612 0.715 20 30 JCEDRO C[NH+]1CCC(CO)(NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2nsc(N)n2)CC1 ZINC001146643632 1070523805 /nfs/dbraw/zinc/52/38/05/1070523805.db2.gz XPNKAHLUYIJOOZ-FSJBWODESA-N 1 0 456.569 0.534 20 30 JCEDRO CC(C)[C@H]1O[C@H](C[NH3+])[C@@H](CNC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2nsc(N)n2)O1 ZINC001146643661 1070523780 /nfs/dbraw/zinc/52/37/80/1070523780.db2.gz YCLPNWVISLVJKK-NFLYUONBSA-N 1 0 486.595 0.802 20 30 JCEDRO CC(C)[C@@H]1O[C@H](C[NH3+])[C@@H](CNC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2nsc(N)n2)O1 ZINC001146643663 1070523939 /nfs/dbraw/zinc/52/39/39/1070523939.db2.gz YCLPNWVISLVJKK-RSNYZXOXSA-N 1 0 486.595 0.802 20 30 JCEDRO C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCC[NH2+]CCO ZINC001146688575 1070527642 /nfs/dbraw/zinc/52/76/42/1070527642.db2.gz LUVKMQXRAJDKGW-VAOFZIKSSA-N 1 0 482.568 0.980 20 30 JCEDRO C[NH+](C)CCCN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC001149108097 1070475140 /nfs/dbraw/zinc/47/51/40/1070475140.db2.gz DCRUHQUVBRCVRD-KRWDZBQOSA-N 1 0 456.590 0.460 20 30 JCEDRO C[NH+](C)CCCN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC001149108098 1070475049 /nfs/dbraw/zinc/47/50/49/1070475049.db2.gz DCRUHQUVBRCVRD-QGZVFWFLSA-N 1 0 456.590 0.460 20 30 JCEDRO C[NH+]1CCN(c2ccc(N3CCOC[C@@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)nn2)CC1 ZINC001164690768 719780817 /nfs/dbraw/zinc/78/08/17/719780817.db2.gz IBXGWFHFIHXHFN-DEOSSOPVSA-N 1 0 463.542 0.739 20 30 JCEDRO C[NH+]1CCN(c2ccc(N3CCOC[C@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)nn2)CC1 ZINC001164690769 719781476 /nfs/dbraw/zinc/78/14/76/719781476.db2.gz IBXGWFHFIHXHFN-XMMPIXPASA-N 1 0 463.542 0.739 20 30 JCEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC1CCC([NH+](C)C)CC1)C(=O)OCC ZINC001168312286 1070059533 /nfs/dbraw/zinc/05/95/33/1070059533.db2.gz OFYCQGWJPPUSRC-FOIPXRHGSA-N 1 0 488.651 0.255 20 30 JCEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C)C(=O)OCC ZINC001169118739 1069945947 /nfs/dbraw/zinc/94/59/47/1069945947.db2.gz MNUFEUQIDJPDSA-ADHGMGHFSA-N 1 0 486.635 0.007 20 30 JCEDRO CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C)C(=O)OCC ZINC001169118740 1069946195 /nfs/dbraw/zinc/94/61/95/1069946195.db2.gz MNUFEUQIDJPDSA-JCECYMMASA-N 1 0 486.635 0.007 20 30 JCEDRO N#Cc1ncc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)cc1[N+](=O)[O-] ZINC001169180084 1069963552 /nfs/dbraw/zinc/96/35/52/1069963552.db2.gz AKYGPESMTXQUBL-UHFFFAOYSA-N 1 0 484.549 0.934 20 30 JCEDRO N#Cc1nc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)ccc1[N+](=O)[O-] ZINC001169180234 1069963904 /nfs/dbraw/zinc/96/39/04/1069963904.db2.gz CYUOJRJZTSXEGJ-UHFFFAOYSA-N 1 0 484.549 0.934 20 30 JCEDRO N#Cc1ccnc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)c1[N+](=O)[O-] ZINC001169180344 1069963973 /nfs/dbraw/zinc/96/39/73/1069963973.db2.gz FSSUVVZKSFEBHF-UHFFFAOYSA-N 1 0 484.549 0.934 20 30 JCEDRO CCc1nc(C#N)cc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)n1 ZINC001169180799 1069965258 /nfs/dbraw/zinc/96/52/58/1069965258.db2.gz RTJDKTCIWDPTEN-UHFFFAOYSA-N 1 0 468.594 0.983 20 30 JCEDRO N#Cc1cnc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC001169180979 1069965149 /nfs/dbraw/zinc/96/51/49/1069965149.db2.gz WHSVLWAWYOHQKI-UHFFFAOYSA-N 1 0 484.549 0.934 20 30 JCEDRO Cc1cc(C#N)nc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)n1 ZINC001169181054 1069965581 /nfs/dbraw/zinc/96/55/81/1069965581.db2.gz XHTPOACZZUCXED-UHFFFAOYSA-N 1 0 454.567 0.729 20 30 JCEDRO Cc1cnc(C#N)c(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)n1 ZINC001169181076 1069965374 /nfs/dbraw/zinc/96/53/74/1069965374.db2.gz YBYLCJNQUSJFCA-UHFFFAOYSA-N 1 0 454.567 0.729 20 30 JCEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)NC(=[NH2+])c1ccc(S(C)(=O)=O)cc1 ZINC001169181498 1069966225 /nfs/dbraw/zinc/96/62/25/1069966225.db2.gz QGBRRKKIEFHWAB-AWEZNQCLSA-N 1 0 460.560 0.802 20 30 JCEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)NC(=[NH2+])c1ccc(S(C)(=O)=O)cc1 ZINC001169181499 1069966480 /nfs/dbraw/zinc/96/64/80/1069966480.db2.gz QGBRRKKIEFHWAB-CQSZACIVSA-N 1 0 460.560 0.802 20 30 JCEDRO N#CCc1ncc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)cn1 ZINC001169182210 1069967249 /nfs/dbraw/zinc/96/72/49/1069967249.db2.gz SOQWOQHQGXWYMB-UHFFFAOYSA-N 1 0 454.567 0.615 20 30 JCEDRO COC(=O)c1ccc(N(C(=N)CCSCc2csc(NC(N)=[NH2+])n2)S(N)(=O)=O)c(C#N)n1 ZINC001169182231 1069967834 /nfs/dbraw/zinc/96/78/34/1069967834.db2.gz SXJHSXJSYVDAFP-UHFFFAOYSA-N 1 0 497.588 0.812 20 30 JCEDRO C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC001169204935 1069979207 /nfs/dbraw/zinc/97/92/07/1069979207.db2.gz DYDKVHULPSXJON-INIZCTEOSA-N 1 0 451.535 0.476 20 30 JCEDRO C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)[NH+]1CCN(c2nccnc2C#N)CC1 ZINC001169204936 1069979037 /nfs/dbraw/zinc/97/90/37/1069979037.db2.gz DYDKVHULPSXJON-MRXNPFEDSA-N 1 0 451.535 0.476 20 30 JCEDRO C=CCN1CCN(C)C2(CC[NH+]([C@@H](C)CCCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)C1=O ZINC001169208086 1069973476 /nfs/dbraw/zinc/97/34/76/1069973476.db2.gz ZPLUCNYCTXFMBY-IBGZPJMESA-N 1 0 485.633 0.787 20 30 JCEDRO 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0.785 20 30 JCEDRO CC(=O)N1CC[C@@H](N(CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559435 1069994962 /nfs/dbraw/zinc/99/49/62/1069994962.db2.gz GTLSVDQUFMQAHG-LEWJYISDSA-N 1 0 494.600 0.984 20 30 JCEDRO CC(=O)N1CC[C@H](N(CC(=O)N2CCC[C@H]2C#N)C(C)(C)CNC(=O)c2cnc3cc(C)nn3c2)C1 ZINC001169559437 1069994870 /nfs/dbraw/zinc/99/48/70/1069994870.db2.gz GTLSVDQUFMQAHG-SFTDATJTSA-N 1 0 494.600 0.984 20 30 JCEDRO N#CC1(c2cccnc2N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)CC[NH+](Cc2ccccc2)CC1 ZINC001169969631 1070007812 /nfs/dbraw/zinc/00/78/12/1070007812.db2.gz NDUDHTFNZFWPDB-GJTYKATRSA-N 1 0 454.527 0.351 20 30 JCEDRO N#CC1(c2cccnc2N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)CC[NH+](Cc2ccccc2)CC1 ZINC001169969632 1070007981 /nfs/dbraw/zinc/00/79/81/1070007981.db2.gz NDUDHTFNZFWPDB-XARADAHVSA-N 1 0 454.527 0.351 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc(C#N)c(Cl)cn1)c(N)nc2=O ZINC001169977204 1070009307 /nfs/dbraw/zinc/00/93/07/1070009307.db2.gz MZNOBXUESDBGGF-AWEZNQCLSA-N 1 0 460.882 0.585 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1nc(Cl)ccc1C#N)c(N)nc2=O ZINC001169978009 1070010081 /nfs/dbraw/zinc/01/00/81/1070010081.db2.gz SSWNRZFVOQWNRG-ZDUSSCGKSA-N 1 0 460.882 0.585 20 30 JCEDRO C=CCc1c(Cl)ncnc1-n1c2c(ncn2COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N ZINC001169978647 1070010207 /nfs/dbraw/zinc/01/02/07/1070010207.db2.gz YVELBKQKASTSLS-ZDUSSCGKSA-N 1 0 476.925 0.837 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc(F)cc(CC#N)c1)c(N)nc2=O ZINC001169979934 1070014035 /nfs/dbraw/zinc/01/40/35/1070014035.db2.gz GZQVHNHGLKFEJU-INIZCTEOSA-N 1 0 457.466 0.870 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc3c(c1)CC/C3=N/O)c(N)nc2=O ZINC001169979984 1070011358 /nfs/dbraw/zinc/01/13/58/1070011358.db2.gz JPPOGNSHVSJRSE-YMOZLIFUSA-N 1 0 469.502 0.790 20 30 JCEDRO Cc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)cc([N+](=O)[O-])c1C#N ZINC001169979998 1070011240 /nfs/dbraw/zinc/01/12/40/1070011240.db2.gz KGNHOQVZQNJPIO-INIZCTEOSA-N 1 0 484.473 0.753 20 30 JCEDRO COC(=O)c1ccc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)cc1CC#N ZINC001169980332 1070012972 /nfs/dbraw/zinc/01/29/72/1070012972.db2.gz RBUZBERERLPFCS-KRWDZBQOSA-N 1 0 497.512 0.518 20 30 JCEDRO CCOC(=O)c1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)ccc1C#N ZINC001169980391 1070011959 /nfs/dbraw/zinc/01/19/59/1070011959.db2.gz SALVWJOFEGTJKO-KRWDZBQOSA-N 1 0 497.512 0.713 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(OCCC#N)cc1)c(N)nc2=O ZINC001169980487 1070018414 /nfs/dbraw/zinc/01/84/14/1070018414.db2.gz XSVRSFKQDKZTOU-KRWDZBQOSA-N 1 0 469.502 0.957 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1nc(C#N)ccc1Cl)c(N)nc2=O ZINC001169980492 1070017942 /nfs/dbraw/zinc/01/79/42/1070017942.db2.gz XWVNWNMIDQWMRF-ZDUSSCGKSA-N 1 0 460.882 0.585 20 30 JCEDRO Cc1cc(C)c(C#N)c(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)n1 ZINC001169980501 1070019149 /nfs/dbraw/zinc/01/91/49/1070019149.db2.gz YFJUNUWCTCLBDE-HNNXBMFYSA-N 1 0 454.491 0.549 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc(CC#N)ccc1[N+](=O)[O-])c(N)nc2=O ZINC001169980503 1070019207 /nfs/dbraw/zinc/01/92/07/1070019207.db2.gz YLAYZTRUMPPJPY-INIZCTEOSA-N 1 0 484.473 0.639 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ncc3c(c1C#N)CCC3)c(N)nc2=O ZINC001169980861 1070014514 /nfs/dbraw/zinc/01/45/14/1070014514.db2.gz ASMJSOYAFZANHO-INIZCTEOSA-N 1 0 466.502 0.420 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(CC#N)c([N+](=O)[O-])c1)c(N)nc2=O ZINC001169980938 1070015164 /nfs/dbraw/zinc/01/51/64/1070015164.db2.gz FDKCPHPQYKFJQV-INIZCTEOSA-N 1 0 484.473 0.639 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cc(C3(C#N)CC3)ccn1)c(N)nc2=O ZINC001169981421 1070016173 /nfs/dbraw/zinc/01/61/73/1070016173.db2.gz JUIDUEUOPKZFNG-INIZCTEOSA-N 1 0 466.502 0.615 20 30 JCEDRO Cc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)nc(C)c1C#N ZINC001169982264 1070013484 /nfs/dbraw/zinc/01/34/84/1070013484.db2.gz MKHOQQVEDUQGLO-INIZCTEOSA-N 1 0 454.491 0.549 20 30 JCEDRO COc1ccc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)c(CC#N)c1 ZINC001169982378 1070022509 /nfs/dbraw/zinc/02/25/09/1070022509.db2.gz OTTVUAAFFYVIQO-KRWDZBQOSA-N 1 0 469.502 0.740 20 30 JCEDRO COc1cc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)ccc1CC#N ZINC001169982381 1070022257 /nfs/dbraw/zinc/02/22/57/1070022257.db2.gz OZTRVXOFVILEAL-KRWDZBQOSA-N 1 0 469.502 0.740 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(C3(C#N)CC3)cn1)c(N)nc2=O ZINC001169982880 1070018739 /nfs/dbraw/zinc/01/87/39/1070018739.db2.gz PMOFESIUGOJSCX-INIZCTEOSA-N 1 0 466.502 0.615 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc([N+](=O)[O-])cc1C#N)c(N)nc2=O ZINC001169982890 1070018838 /nfs/dbraw/zinc/01/88/38/1070018838.db2.gz PUFJNWRGOXALCV-HNNXBMFYSA-N 1 0 470.446 0.445 20 30 JCEDRO Cc1cc(Cl)c(C#N)c(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)n1 ZINC001169982981 1070020087 /nfs/dbraw/zinc/02/00/87/1070020087.db2.gz SAZPINBQAVHDLQ-AWEZNQCLSA-N 1 0 474.909 0.894 20 30 JCEDRO Cc1c(Cl)cnc(-n2c3c(ncn3COCCOC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)c1C#N ZINC001169983304 1070020760 /nfs/dbraw/zinc/02/07/60/1070020760.db2.gz VNWZTYXTHDNBON-AWEZNQCLSA-N 1 0 474.909 0.894 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1ccc(C#N)cc1[N+](=O)[O-])c(N)nc2=O ZINC001169983367 1070021603 /nfs/dbraw/zinc/02/16/03/1070021603.db2.gz ZDQOJMVDBYXECZ-HNNXBMFYSA-N 1 0 470.446 0.445 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1n(-c1cccc(CC#N)c1F)c(N)nc2=O ZINC001169983370 1070021485 /nfs/dbraw/zinc/02/14/85/1070021485.db2.gz ZKVUWHAVQIYCCB-INIZCTEOSA-N 1 0 457.466 0.870 20 30 JCEDRO N#CC1(c2ccccc2)CCC(n2c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)nc2N)CC1 ZINC001170362350 1070082306 /nfs/dbraw/zinc/08/23/06/1070082306.db2.gz YNJIGLPWWRWNRW-GDGHDCCISA-N 1 0 465.514 0.330 20 30 JCEDRO Cn1c(=O)cc(N2CCC[C@@H](Nc3cnc(C[NH3+])nc3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001170631657 1070209637 /nfs/dbraw/zinc/20/96/37/1070209637.db2.gz ZNDFGCTWUQPCBI-GOSISDBHSA-N 1 0 464.505 0.936 20 30 JCEDRO CC(C)[C@H](Nc1cc[nH+]c(CC#N)c1)C(=O)N(c1ccc(CO)cc1)[C@@H](CCCNC(N)=O)C(N)=O ZINC001170843621 1070287903 /nfs/dbraw/zinc/28/79/03/1070287903.db2.gz DEOHCWOVVGJPLM-VXKWHMMOSA-N 1 0 495.584 0.834 20 30 JCEDRO CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](Nc2cc[nH+]c(CC#N)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC001170942709 1070325307 /nfs/dbraw/zinc/32/53/07/1070325307.db2.gz DVTDCBZDSCQZFV-PFAUGDHASA-N 1 0 463.443 0.065 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H](C)Cc1cccc(C#N)c1)c(N)nc2=O ZINC001171185298 1070431400 /nfs/dbraw/zinc/43/14/00/1070431400.db2.gz QHHCIULKQBYBIA-AYOQOUSVSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H](C)Cc1cccc(C#N)c1)c(N)nc2=O ZINC001171185299 1070431646 /nfs/dbraw/zinc/43/16/46/1070431646.db2.gz QHHCIULKQBYBIA-MNEFBYGVSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H](C)Cc1cccc(C#N)c1)c(N)nc2=O ZINC001171185302 1070431542 /nfs/dbraw/zinc/43/15/42/1070431542.db2.gz QHHCIULKQBYBIA-SNRMKQJTSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H](C)Cc1cccc(C#N)c1)c(N)nc2=O ZINC001171185303 1070432427 /nfs/dbraw/zinc/43/24/27/1070432427.db2.gz QHHCIULKQBYBIA-ZYSHUDEJSA-N 1 0 497.556 0.712 20 30 JCEDRO C[C@@H](Cc1cccc(C#N)c1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001171202732 1070438623 /nfs/dbraw/zinc/43/86/23/1070438623.db2.gz FENSMAQXKFBABW-QYWGDWMGSA-N 1 0 451.527 0.502 20 30 JCEDRO C[C@H](Cc1cccc(C#N)c1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001171202733 1070438654 /nfs/dbraw/zinc/43/86/54/1070438654.db2.gz FENSMAQXKFBABW-XFQAVAEZSA-N 1 0 451.527 0.502 20 30 JCEDRO COC(=O)c1cc(NC(=N)c2ccc(C(N)=O)cc2)nc(Oc2cnc(N3CC[NH2+]CC3)nc2)c1 ZINC001171252916 1070460533 /nfs/dbraw/zinc/46/05/33/1070460533.db2.gz XZANHVVYYZCKOE-UHFFFAOYSA-N 1 0 476.497 0.996 20 30 JCEDRO COC(=O)C1(c2ccc(Br)cc2)CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001172142530 1068241875 /nfs/dbraw/zinc/24/18/75/1068241875.db2.gz JLGYUGLOQQETNW-DFKSFJGTSA-N 1 0 474.348 0.035 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H](C)Cc1ccc(C#N)cc1)c(N)nc2=O ZINC001172302591 1068246434 /nfs/dbraw/zinc/24/64/34/1068246434.db2.gz MLLPWNYOROOWFX-AYOQOUSVSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H](C)Cc1ccc(C#N)cc1)c(N)nc2=O ZINC001172302592 1068246620 /nfs/dbraw/zinc/24/66/20/1068246620.db2.gz MLLPWNYOROOWFX-MNEFBYGVSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H](C)Cc1ccc(C#N)cc1)c(N)nc2=O ZINC001172302593 1068246744 /nfs/dbraw/zinc/24/67/44/1068246744.db2.gz MLLPWNYOROOWFX-SNRMKQJTSA-N 1 0 497.556 0.712 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H](C)Cc1ccc(C#N)cc1)c(N)nc2=O ZINC001172302594 1068246497 /nfs/dbraw/zinc/24/64/97/1068246497.db2.gz MLLPWNYOROOWFX-ZYSHUDEJSA-N 1 0 497.556 0.712 20 30 JCEDRO C[C@@H](Cc1ccc(C#N)cc1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001172306811 1068246674 /nfs/dbraw/zinc/24/66/74/1068246674.db2.gz BCEAXBVZVXSZOK-QYWGDWMGSA-N 1 0 451.527 0.502 20 30 JCEDRO C[C@H](Cc1ccc(C#N)cc1)[NH2+][C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC001172306815 1068246759 /nfs/dbraw/zinc/24/67/59/1068246759.db2.gz BCEAXBVZVXSZOK-XFQAVAEZSA-N 1 0 451.527 0.502 20 30 JCEDRO CC(=O)N[C@@H](CCCC[NH2+][C@H](C)CCCC#N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001172491657 1068249725 /nfs/dbraw/zinc/24/97/25/1068249725.db2.gz ORJCGJYLZWYVFT-BVOGOJNSSA-N 1 0 478.638 0.950 20 30 JCEDRO CC(=O)N[C@@H](CCCC[NH2+][C@H](C)CCCC#N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001172491665 1068249597 /nfs/dbraw/zinc/24/95/97/1068249597.db2.gz ORJCGJYLZWYVFT-HZEGPAAWSA-N 1 0 478.638 0.950 20 30 JCEDRO CC(=O)N[C@@H](CCCC[NH2+][C@@H](C)CCCC#N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001172491669 1068249571 /nfs/dbraw/zinc/24/95/71/1068249571.db2.gz ORJCGJYLZWYVFT-VMXMFDLUSA-N 1 0 478.638 0.950 20 30 JCEDRO CC(=O)N[C@@H](CCCC[NH2+][C@@H](C)CCCC#N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(N)=O)C(C)C ZINC001172491673 1068249763 /nfs/dbraw/zinc/24/97/63/1068249763.db2.gz ORJCGJYLZWYVFT-ZIBCJSCZSA-N 1 0 478.638 0.950 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H](n2c3c(ncn3[C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c(=O)nc2N)C[C@H]1C#N ZINC001172974372 1068260259 /nfs/dbraw/zinc/26/02/59/1068260259.db2.gz OQLBBXFDULXSFG-BTFPBAQTSA-N 1 0 474.522 0.246 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H](n2c3c(ncn3[C@H]3C[C@H]([NH3+])[C@@H](CO)O3)c(=O)nc2N)C[C@H]1C#N ZINC001172974377 1068260615 /nfs/dbraw/zinc/26/06/15/1068260615.db2.gz OQLBBXFDULXSFG-GZBLMMOJSA-N 1 0 474.522 0.246 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H](n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)C[C@H]1C#N ZINC001172977148 1068260547 /nfs/dbraw/zinc/26/05/47/1068260547.db2.gz AAYJTUJZBJWTGC-FZCLSBEQSA-N 1 0 459.551 0.693 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H](n2cncc2C[C@H]([NH3+])C(=O)N2CCC[C@H]2C(N)=O)C[C@H]1C#N ZINC001172977153 1068260388 /nfs/dbraw/zinc/26/03/88/1068260388.db2.gz AAYJTUJZBJWTGC-LAQRGFTBSA-N 1 0 459.551 0.693 20 30 JCEDRO C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1)C(N)=O ZINC001172978400 1068260337 /nfs/dbraw/zinc/26/03/37/1068260337.db2.gz LVACCNQCJPWYRK-GVJFSJSTSA-N 1 0 489.573 0.535 20 30 JCEDRO C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1)C(N)=O ZINC001172978416 1068260462 /nfs/dbraw/zinc/26/04/62/1068260462.db2.gz LVACCNQCJPWYRK-QMALUCSJSA-N 1 0 489.573 0.535 20 30 JCEDRO COC(=O)[C@H](CCCC[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1)NC(=O)CNC(C)=O ZINC001172979043 1068260279 /nfs/dbraw/zinc/26/02/79/1068260279.db2.gz PKFVYLPCPMFACE-BZSNNMDCSA-N 1 0 467.567 0.832 20 30 JCEDRO COC(=O)[C@H](CCCC[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1)NC(=O)CNC(C)=O ZINC001172979044 1068260638 /nfs/dbraw/zinc/26/06/38/1068260638.db2.gz PKFVYLPCPMFACE-SQNIBIBYSA-N 1 0 467.567 0.832 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)C[C@H]1C#N ZINC001172979047 1068260229 /nfs/dbraw/zinc/26/02/29/1068260229.db2.gz PKRUTNVWIHVVPP-CAMMJAKZSA-N 1 0 475.546 0.147 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+][C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(N)=O)C[C@H]1C#N ZINC001172979048 1068260596 /nfs/dbraw/zinc/26/05/96/1068260596.db2.gz PKRUTNVWIHVVPP-NEPXVJNWSA-N 1 0 475.546 0.147 20 30 JCEDRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC001172980287 1068260523 /nfs/dbraw/zinc/26/05/23/1068260523.db2.gz VYFFHDVBXDYXPA-GVRJEKJASA-N 1 0 453.540 0.439 20 30 JCEDRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH2+][C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC001172980289 1068260297 /nfs/dbraw/zinc/26/02/97/1068260297.db2.gz VYFFHDVBXDYXPA-QXKUPLGCSA-N 1 0 453.540 0.439 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]CCOCCOCCOCCOCCOCCO)C[C@H]1C#N ZINC001172983305 1068261411 /nfs/dbraw/zinc/26/14/11/1068261411.db2.gz IUZFNADNVDQOQA-RTWAWAEBSA-N 1 0 489.610 0.943 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H]([NH2+]CCOCCOCCOCCOCCOCCO)C[C@H]1C#N ZINC001172983324 1068261286 /nfs/dbraw/zinc/26/12/86/1068261286.db2.gz IUZFNADNVDQOQA-SFTDATJTSA-N 1 0 489.610 0.943 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H]([N@@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)C[C@H]1C#N ZINC001172987319 1068261391 /nfs/dbraw/zinc/26/13/91/1068261391.db2.gz QLYQGUJNAOVCHT-CENDIDJXSA-N 1 0 496.630 0.872 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H]([N@@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)C[C@H]1C#N ZINC001172987321 1068261308 /nfs/dbraw/zinc/26/13/08/1068261308.db2.gz QLYQGUJNAOVCHT-LCWAXJCOSA-N 1 0 496.630 0.872 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@@H]([N@@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)C[C@H]1C#N ZINC001172987322 1068261032 /nfs/dbraw/zinc/26/10/32/1068261032.db2.gz QLYQGUJNAOVCHT-USYVTKNRSA-N 1 0 496.630 0.872 20 30 JCEDRO CC(C)(C)OC(=O)N1CC[C@H]([N@@H+]2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)C[C@H]1C#N ZINC001172987324 1068260978 /nfs/dbraw/zinc/26/09/78/1068260978.db2.gz QLYQGUJNAOVCHT-WKWVNEEDSA-N 1 0 496.630 0.872 20 30 JCEDRO C=CCOC1CCC(n2c3c(ncn3CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc2N)CC1 ZINC001173315974 1068268059 /nfs/dbraw/zinc/26/80/59/1068268059.db2.gz UNCDDDYPDKHCTL-FOIPXRHGSA-N 1 0 492.577 0.723 20 30 JCEDRO C=CCOC1CCC(n2c3c(ncn3CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc2N)CC1 ZINC001173315982 1068268149 /nfs/dbraw/zinc/26/81/49/1068268149.db2.gz UNCDDDYPDKHCTL-ZGUYJTEBSA-N 1 0 492.577 0.723 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C1CCC(CC#N)CC1)c(N)nc2=O ZINC001173327917 1068267339 /nfs/dbraw/zinc/26/73/39/1068267339.db2.gz KPFADMMKNGCGLH-GQGLESIBSA-N 1 0 475.550 0.682 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C1CCC(CC#N)CC1)c(N)nc2=O ZINC001173327925 1068268125 /nfs/dbraw/zinc/26/81/25/1068268125.db2.gz KPFADMMKNGCGLH-SJJHQCBESA-N 1 0 475.550 0.682 20 30 JCEDRO Cc1cn([C@H]2C[C@H]([NH2+]C3CCN(C(=O)c4ccc(C#N)cc4)CC3)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC001173427232 1068270016 /nfs/dbraw/zinc/27/00/16/1068270016.db2.gz LXZYFVLTMQZDGK-XUVXKRRUSA-N 1 0 453.499 0.672 20 30 JCEDRO N#Cc1ccc(C(=O)N2CCC([NH2+]CCOCCOCCOCCOCCOCCO)CC2)cc1 ZINC001173427417 1068270390 /nfs/dbraw/zinc/27/03/90/1068270390.db2.gz VOHBPWGGULGRTG-UHFFFAOYSA-N 1 0 493.601 0.828 20 30 JCEDRO N#Cc1ccc(C(=O)N2CCC(n3c4c(ncn4[C@H]4C[C@H]([NH3+])[C@@H](CO)O4)c(=O)nc3N)CC2)cc1 ZINC001173427656 1068270114 /nfs/dbraw/zinc/27/01/14/1068270114.db2.gz PZWMTAFHRCFLJS-RCCFBDPRSA-N 1 0 478.513 0.131 20 30 JCEDRO N#Cc1ccc(C(=O)N2CCC(n3cncc3C[C@H]([NH3+])C(=O)N3CCC[C@H]3C(N)=O)CC2)cc1 ZINC001173428502 1068270069 /nfs/dbraw/zinc/27/00/69/1068270069.db2.gz JXSDDPNEUZZNLR-SFTDATJTSA-N 1 0 463.542 0.578 20 30 JCEDRO C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]C1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(N)=O ZINC001173428507 1068270130 /nfs/dbraw/zinc/27/01/30/1068270130.db2.gz IHJFYPZLKDBBPO-XARZLDAJSA-N 1 0 493.564 0.420 20 30 JCEDRO N#Cc1ccc(C(=O)N2CCC([NH2+][C@@H](CO)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)CC2)cc1 ZINC001173428767 1068270262 /nfs/dbraw/zinc/27/02/62/1068270262.db2.gz KOIMBIWPRQWZMG-VXKWHMMOSA-N 1 0 463.538 0.326 20 30 JCEDRO COC(=O)[C@H](CCCC[NH2+]C1CCN(C(=O)c2ccc(C#N)cc2)CC1)NC(=O)CNC(C)=O ZINC001173428967 1068270482 /nfs/dbraw/zinc/27/04/82/1068270482.db2.gz OISJQITZGNFJIY-NRFANRHFSA-N 1 0 471.558 0.717 20 30 JCEDRO COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH2+]C1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC001173429321 1068270144 /nfs/dbraw/zinc/27/01/44/1068270144.db2.gz PJDSUEMDWWAFPM-JYJNAYRXSA-N 1 0 457.531 0.323 20 30 JCEDRO N#Cc1ccc(C(=O)N2CCC([NH2+][C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CO)C(N)=O)CC2)cc1 ZINC001173429469 1068270469 /nfs/dbraw/zinc/27/04/69/1068270469.db2.gz XSFYAKVDYFTYCK-VXKWHMMOSA-N 1 0 479.537 0.032 20 30 JCEDRO CS(=O)(=O)N(Cc1cnc2n1CC[NH2+]CC2)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC001173431372 1068270047 /nfs/dbraw/zinc/27/00/47/1068270047.db2.gz SOTHUSYXEPEWDY-UHFFFAOYSA-N 1 0 456.572 0.967 20 30 JCEDRO CN(C)C(=O)CN1C[C@H]2CC[N@@H+](C3CCN(C(=O)c4ccc(C#N)cc4)CC3)CC[C@H]2S1(=O)=O ZINC001173432544 1068270343 /nfs/dbraw/zinc/27/03/43/1068270343.db2.gz IOMJOQQIFBNJRK-IFMALSPDSA-N 1 0 487.626 0.977 20 30 JCEDRO CC(C)C[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(=O)NCC(N)=O ZINC001173433572 1068270420 /nfs/dbraw/zinc/27/04/20/1068270420.db2.gz RKBANKMDQIMHBE-VXKWHMMOSA-N 1 0 496.612 0.760 20 30 JCEDRO COCOC1(c2ccc(Br)cc2)CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001173557689 1068279221 /nfs/dbraw/zinc/27/92/21/1068279221.db2.gz FPONCFRUWUWVIW-MPMPOMTQSA-N 1 0 476.364 0.440 20 30 JCEDRO CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C1CCC(C)(C#N)CC1)c(N)nc2=O ZINC001173586320 1068284981 /nfs/dbraw/zinc/28/49/81/1068284981.db2.gz OJRDVKZMHCGIKL-OJLPUSQMSA-N 1 0 475.550 0.682 20 30 JCEDRO CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCn1cnc2c1n(C1CCC(C)(C#N)CC1)c(N)nc2=O ZINC001173586323 1068285093 /nfs/dbraw/zinc/28/50/93/1068285093.db2.gz OJRDVKZMHCGIKL-XNROWMOSSA-N 1 0 475.550 0.682 20 30 JCEDRO N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)CC1 ZINC001174614946 1068302560 /nfs/dbraw/zinc/30/25/60/1068302560.db2.gz MYPRJRIGJUNRTJ-FQEVSTJZSA-N 1 0 454.510 0.562 20 30 JCEDRO N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C[NH+]2CCC(n3cc(C(N)=O)nn3)CC2)CC1 ZINC001174614947 1068302382 /nfs/dbraw/zinc/30/23/82/1068302382.db2.gz MYPRJRIGJUNRTJ-HXUWFJFHSA-N 1 0 454.510 0.562 20 30 JCEDRO C#CCC1(O)CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC001175668559 1068321244 /nfs/dbraw/zinc/32/12/44/1068321244.db2.gz CGWQKAZAEXFMCE-UHFFFAOYSA-N 1 0 450.517 0.278 20 30 JCEDRO 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FKASHUFWZPURHQ-QLYXXIJNSA-N 1 0 473.534 0.523 20 30 JCEDRO CCOC(=O)CO/N=C(\C(=O)N(c1ccccn1)[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12)c1cc[nH]n1 ZINC001177258356 1068405242 /nfs/dbraw/zinc/40/52/42/1068405242.db2.gz GNOPFENAJOWZRI-GWIGNLNCSA-N 1 0 456.503 0.889 20 30 JCEDRO CCOC(=O)CON=C(C(=O)N1CC[C@@H](OC)[C@H]2C[N@H+](Cc3cccnc3)C[C@H]21)c1ccn[nH]1 ZINC001177258480 1068406095 /nfs/dbraw/zinc/40/60/95/1068406095.db2.gz KROJUHNRXYCGIL-DGNBEVHXSA-N 1 0 470.530 0.836 20 30 JCEDRO CCOC(=O)CO/N=C(\C(=O)N(Cc1cnc2n1CC[NH2+]CC2)c1ccccn1)c1cc[nH]n1 ZINC001177258627 1068406132 /nfs/dbraw/zinc/40/61/32/1068406132.db2.gz MRJDNDWKCXMUIJ-HFTWOUSFSA-N 1 0 466.502 0.664 20 30 JCEDRO CCOC(=O)CON=C(C(=O)N1CC[C@@]2(C1)CCC[C@H](C[NH+]1CCN(C)CC1)O2)c1ccn[nH]1 ZINC001177258667 1068406925 /nfs/dbraw/zinc/40/69/25/1068406925.db2.gz OHMBTMRXVHTASW-CIVFOVTBSA-N 1 0 476.578 0.481 20 30 JCEDRO CCOC(=O)CO/N=C(\C(=O)N(c1ccc(C)nn1)[C@@H]1CO[C@]2(C1)CCC[NH2+]C2)c1cc[nH]n1 ZINC001177258730 1068406887 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JCEDRO C=CCSCC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C ZINC001180562469 1068622841 /nfs/dbraw/zinc/62/28/41/1068622841.db2.gz VCRNJDMJOQOFTA-BQFCYCMXSA-N 1 0 455.625 0.137 20 30 JCEDRO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)CC[NH+]4CCC(C(N)=O)CC4)C3)OCC2=O)cc1 ZINC001180608626 1068627341 /nfs/dbraw/zinc/62/73/41/1068627341.db2.gz GJHBOSPNIPIWCK-DEOSSOPVSA-N 1 0 469.542 0.106 20 30 JCEDRO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)CC[NH+]4CCC(C(N)=O)CC4)C3)OCC2=O)cc1 ZINC001180608627 1068627364 /nfs/dbraw/zinc/62/73/64/1068627364.db2.gz GJHBOSPNIPIWCK-XMMPIXPASA-N 1 0 469.542 0.106 20 30 JCEDRO N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)CC[NH+]4CCC(C(N)=O)CC4)C3)C2)n1 ZINC001180609219 1068627782 /nfs/dbraw/zinc/62/77/82/1068627782.db2.gz RLTUWJRGGZKEOY-DEOSSOPVSA-N 1 0 454.575 0.986 20 30 JCEDRO N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)CC[NH+]4CCC(C(N)=O)CC4)C3)C2)n1 ZINC001180609220 1068627797 /nfs/dbraw/zinc/62/77/97/1068627797.db2.gz RLTUWJRGGZKEOY-XMMPIXPASA-N 1 0 454.575 0.986 20 30 JCEDRO CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)n1cc2c(nc1=NCC1CC1)[C@H]1C[NH2+]C[C@H]1S(=O)(=O)C2 ZINC001180782469 1068639690 /nfs/dbraw/zinc/63/96/90/1068639690.db2.gz GIIFWOOSUWIWLL-YESZJQIVSA-N 1 0 490.586 0.625 20 30 JCEDRO CN1CCN(CC[NH+](C)C)C(=O)C12CCN(C(=O)[C@H](CC#N)NC(=O)OC(C)(C)C)CC2 ZINC001180782541 1068639671 /nfs/dbraw/zinc/63/96/71/1068639671.db2.gz HADHQGAZRJWPOJ-KRWDZBQOSA-N 1 0 450.584 0.490 20 30 JCEDRO CN(C)S(=O)(=O)c1ccc(N(CC[NH3+])C(=O)[C@H](CC#N)NC(=O)OC(C)(C)C)c2nonc21 ZINC001180785085 1068634161 /nfs/dbraw/zinc/63/41/61/1068634161.db2.gz UUXRHJGGVNSOOZ-LBPRGKRZSA-N 1 0 481.535 0.572 20 30 JCEDRO Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)[C@H](C)[NH+](C)C)cn2n1 ZINC001180861573 1068647759 /nfs/dbraw/zinc/64/77/59/1068647759.db2.gz HMWHKEMYBBRKGI-HKUYNNGSSA-N 1 0 482.589 0.839 20 30 JCEDRO C[C@@H](C(=O)N[C@@H]1CCCN(c2cc(=O)n(C)c(=O)n2Cc2cc(F)ccc2C#N)C1)[NH+](C)C ZINC001180864406 1068647981 /nfs/dbraw/zinc/64/79/81/1068647981.db2.gz YVFJAMIRGRFGAO-HNAYVOBHSA-N 1 0 456.522 0.641 20 30 JCEDRO CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)Cc1ccccc1C#N)C(N)=O ZINC001181805827 1068713503 /nfs/dbraw/zinc/71/35/03/1068713503.db2.gz NMBAWISSOWWDPH-ONTIZHBOSA-N 1 0 484.601 0.332 20 30 JCEDRO C[NH+]1CCC(O)(C(=O)N(CC(=O)N2C[C@@H](F)C[C@H]2C#N)C(C)(C)CC(=O)N2CCCC2)CC1 ZINC001182031713 1068721573 /nfs/dbraw/zinc/72/15/73/1068721573.db2.gz DGZVZEIGWJVPID-ROUUACIJSA-N 1 0 465.570 0.525 20 30 JCEDRO Cn1c(=O)cc(N2CCC[C@@H](NC(=O)C3(O)CC[NH+](C)CC3)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001182036228 1068722363 /nfs/dbraw/zinc/72/23/63/1068722363.db2.gz LSPMTCYUIZSQIS-HXUWFJFHSA-N 1 0 498.559 0.148 20 30 JCEDRO COc1ccc(C#CC(=O)n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)cc1 ZINC001182046482 1068722171 /nfs/dbraw/zinc/72/21/71/1068722171.db2.gz LSKYBGIWUKCCDQ-VQTJNVASSA-N 1 0 452.536 0.878 20 30 JCEDRO COc1ccc(C#CC(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)cc1 ZINC001182050436 1068723060 /nfs/dbraw/zinc/72/30/60/1068723060.db2.gz CURBQDVYXMHLQQ-FUDKSRODSA-N 1 0 499.612 0.278 20 30 JCEDRO CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)N1C[C@@H]2C[N@@H+](CC3CC3)C[C@H](C1)O2 ZINC001182149589 1068732553 /nfs/dbraw/zinc/73/25/53/1068732553.db2.gz BWXZZMSKHDZPRR-BDXSIMOUSA-N 1 0 473.592 0.662 20 30 JCEDRO COCCN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C)C1CC[NH+](C)CC1 ZINC001182150000 1068733041 /nfs/dbraw/zinc/73/30/41/1068733041.db2.gz IEDQXJVDCWSYJU-SJORKVTESA-N 1 0 463.597 0.910 20 30 JCEDRO CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1 ZINC001182150001 1068733215 /nfs/dbraw/zinc/73/32/15/1068733215.db2.gz IESBDPIWEIDKEZ-SJORKVTESA-N 1 0 461.581 0.664 20 30 JCEDRO C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C ZINC001182150350 1068733080 /nfs/dbraw/zinc/73/30/80/1068733080.db2.gz MJZCIJNNNCAASA-XDNAFOTISA-N 1 0 474.624 0.577 20 30 JCEDRO C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2C(=O)OC(C)(C)C)C1 ZINC001182150532 1068733035 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CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)N(C(C)C)C(C)(C)C[NH3+])=CCS[C@H]12)c1csc(N)n1 ZINC001185591038 1069002017 /nfs/dbraw/zinc/00/20/17/1069002017.db2.gz CSRPWOFGXPHQHX-UENOFOJGSA-N 1 0 495.631 0.334 20 30 JCEDRO CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)NCCCCC[NH+](C)C)=CCS[C@H]12)c1csc(N)n1 ZINC001185592338 1069004587 /nfs/dbraw/zinc/00/45/87/1069004587.db2.gz YCGLWEZFIXNLGP-SAKAIADUSA-N 1 0 495.631 0.208 20 30 JCEDRO CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC1(C#N)CC[NH+](Cc2ccccc2)CC1 ZINC001186639126 1069150641 /nfs/dbraw/zinc/15/06/41/1069150641.db2.gz QWSUQJMNAOAISZ-BZSNNMDCSA-N 1 0 470.574 0.195 20 30 JCEDRO CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([NH3+])CC1 ZINC001186639302 1069151124 /nfs/dbraw/zinc/15/11/24/1069151124.db2.gz UVYWQJAIYSXITN-HSDNQCAASA-N 1 0 484.601 0.691 20 30 JCEDRO CS(=O)(=O)N(CC[NH3+])C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC#N ZINC001186693928 1069181596 /nfs/dbraw/zinc/18/15/96/1069181596.db2.gz 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Cc1ncc(C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)cc1C#N ZINC001192301446 1069451299 /nfs/dbraw/zinc/45/12/99/1069451299.db2.gz RRDBFEKIIRUDKW-UFYCRDLUSA-N 1 0 485.589 0.106 20 30 JCEDRO Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)N(CC[NH3+])S(C)(=O)=O)c(O)c2)cc1 ZINC001192984617 1069478998 /nfs/dbraw/zinc/47/89/98/1069478998.db2.gz GPKFOWUBKZFIJF-UHFFFAOYSA-N 1 0 485.540 0.405 20 30 JCEDRO Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)NCC[NH2+]CCO)c(O)c2)cc1 ZINC001192992500 1069479596 /nfs/dbraw/zinc/47/95/96/1069479596.db2.gz FOHFZSJCUYYKBE-UHFFFAOYSA-N 1 0 451.501 0.356 20 30 JCEDRO Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)n3cnc(C[NH3+])cc3=N)c(O)c2)cc1 ZINC001192992876 1069480239 /nfs/dbraw/zinc/48/02/39/1069480239.db2.gz RGPFHCLZLQPCIX-UHFFFAOYSA-N 1 0 471.495 0.868 20 30 JCEDRO Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)n3cc(C[NH3+])cnc3=N)c(O)c2)cc1 ZINC001192997309 1069480673 /nfs/dbraw/zinc/48/06/73/1069480673.db2.gz WNBHBYXQIKNVRA-UHFFFAOYSA-N 1 0 471.495 0.868 20 30 JCEDRO COCC[N@H+](C)CCN1C[C@@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)CC1=O ZINC001193730048 1069515062 /nfs/dbraw/zinc/51/50/62/1069515062.db2.gz MKVYFKNEZXCFCR-AWEZNQCLSA-N 1 0 459.366 0.778 20 30 JCEDRO COCC[N@H+](C)CCN1C[C@H](NS(=O)(=O)c2ccc(C#N)c(Br)c2)CC1=O ZINC001193730050 1069514957 /nfs/dbraw/zinc/51/49/57/1069514957.db2.gz MKVYFKNEZXCFCR-CQSZACIVSA-N 1 0 459.366 0.778 20 30 JCEDRO C[NH+]1CCN(c2cncc(C(=O)N3CCOC[C@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)c2)CC1 ZINC001193939138 1069519874 /nfs/dbraw/zinc/51/98/74/1069519874.db2.gz AXOAMQACCTVWRI-AREMUKBSSA-N 1 0 490.564 0.980 20 30 JCEDRO C[NH+]1CCN(c2cncc(C(=O)N3CCOC[C@@]4(CN(c5ccc(C#N)cc5)C(=O)CO4)C3)c2)CC1 ZINC001193939141 1069519774 /nfs/dbraw/zinc/51/97/74/1069519774.db2.gz AXOAMQACCTVWRI-SANMLTNESA-N 1 0 490.564 0.980 20 30 JCEDRO Cc1cc(C#N)cc(C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)c1 ZINC001195448321 1069583478 /nfs/dbraw/zinc/58/34/78/1069583478.db2.gz MNNOXQMMJYLVPT-ACRUOGEOSA-N 1 0 484.601 0.711 20 30 JCEDRO CCc1cc(C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)ccc1C#N ZINC001197307377 1069685520 /nfs/dbraw/zinc/68/55/20/1069685520.db2.gz JBWKTMJCEKIFFL-FKBYEOEOSA-N 1 0 498.628 0.965 20 30 JCEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)S(=O)(=O)c1cccc(Br)c1C#N ZINC001211661984 1068025196 /nfs/dbraw/zinc/02/51/96/1068025196.db2.gz SAWNWINGPFSBAJ-UHFFFAOYSA-N 1 0 459.366 0.732 20 30 JCEDRO CNC(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001299241895 1069246780 /nfs/dbraw/zinc/24/67/80/1069246780.db2.gz VTLUTHYKNOMNAS-UHFFFAOYSA-N 1 0 450.547 0.697 20 30 JCEDRO CNC(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC001299261551 1069256047 /nfs/dbraw/zinc/25/60/47/1069256047.db2.gz AXQPQWQIOKJDAM-FQEVSTJZSA-N 1 0 480.573 0.608 20 30 JCEDRO CNC(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC001299261552 1069256245 /nfs/dbraw/zinc/25/62/45/1069256245.db2.gz AXQPQWQIOKJDAM-HXUWFJFHSA-N 1 0 480.573 0.608 20 30 JCEDRO CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](CC2CCOCC2)CC1 ZINC001299300944 1069613416 /nfs/dbraw/zinc/61/34/16/1069613416.db2.gz DEXNWLFWDNGCQK-UHFFFAOYSA-N 1 0 473.603 0.915 20 30 JCEDRO CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](CC2CCOCC2)CC1 ZINC001299302550 1069615496 /nfs/dbraw/zinc/61/54/96/1069615496.db2.gz WDKUKXVDVTWZHM-UHFFFAOYSA-N 1 0 473.603 0.915 20 30 JCEDRO CNS(=O)(=O)CCn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CC[C@@](F)(C#N)C1 ZINC001299317821 1069858455 /nfs/dbraw/zinc/85/84/55/1069858455.db2.gz RUMPBIBVBVCIMR-JOCHJYFZSA-N 1 0 490.609 0.634 20 30 JCEDRO CNS(=O)(=O)CCn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N1CC[C@](F)(C#N)C1 ZINC001299317824 1069858893 /nfs/dbraw/zinc/85/88/93/1069858893.db2.gz RUMPBIBVBVCIMR-QFIPXVFZSA-N 1 0 490.609 0.634 20 30 JCEDRO COCC[N@H+](C)CCN1C[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)CC1=O ZINC001670969245 1069452648 /nfs/dbraw/zinc/45/26/48/1069452648.db2.gz JHHKYJIDYIBWAY-HNNXBMFYSA-N 1 0 459.366 0.778 20 30 JCEDRO COCC[N@H+](C)CCN1C[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)CC1=O ZINC001670969246 1069452760 /nfs/dbraw/zinc/45/27/60/1069452760.db2.gz JHHKYJIDYIBWAY-OAHLLOKOSA-N 1 0 459.366 0.778 20 30 JCEDRO