smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCOC(=O)c1ccccc1 ZINC000013456618 562965202 /nfs/dbraw/zinc/96/52/02/562965202.db2.gz WXJWTAIHQYMVLD-UHFFFAOYSA-N 0 3 463.582 3.315 1 30 JGEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)N1CCN(C(=O)c2ccccc2)CC1 ZINC000013456621 562965216 /nfs/dbraw/zinc/96/52/16/562965216.db2.gz CWNMOSSMVJALJJ-UHFFFAOYSA-N 0 3 488.636 3.326 1 30 JGEFHN CN(C)CCOCCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl ZINC000014956162 563007635 /nfs/dbraw/zinc/00/76/35/563007635.db2.gz WUAPIHAHBOEWOO-UHFFFAOYSA-N 0 3 473.965 3.203 1 30 JGEFHN CN1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 ZINC000014972106 563009879 /nfs/dbraw/zinc/00/98/79/563009879.db2.gz AKAUMTCIIOMDTI-UHFFFAOYSA-N 0 3 450.587 3.252 1 30 JGEFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028367001 563062055 /nfs/dbraw/zinc/06/20/55/563062055.db2.gz UEMJOMNRNNWRPZ-ZNATVVAESA-N 0 3 487.685 3.074 1 30 JGEFHN CN(/N=C/C=C/c1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1 ZINC000045186700 563174212 /nfs/dbraw/zinc/17/42/12/563174212.db2.gz FIPGMEIIXJVZBD-RIJUETFBSA-N 0 3 493.015 3.430 1 30 JGEFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000045300760 563185691 /nfs/dbraw/zinc/18/56/91/563185691.db2.gz WPTDDCGSFHIWLR-QVDUQQMDSA-N 0 3 482.580 3.004 1 30 JGEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNc1ccccc1[N+](=O)[O-] ZINC000013456508 562965225 /nfs/dbraw/zinc/96/52/25/562965225.db2.gz FREVSXICLFEGTK-UHFFFAOYSA-N 0 3 479.585 3.478 1 30 JGEFHN CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4cc5c(cc4[N+](=O)[O-])OCO5)cc(c32)C1=O ZINC000028712270 563076896 /nfs/dbraw/zinc/07/68/96/563076896.db2.gz ZLGWIWJHMVABMY-ROTLSHHCSA-N 0 3 460.446 3.385 1 30 JGEFHN CN(C)Cc1ccc(CSCCN=C(NC#N)NCCSCc2ccc(CN(C)C)o2)o1 ZINC000013452527 562964843 /nfs/dbraw/zinc/96/48/43/562964843.db2.gz LPWXASFIPNYFQP-UHFFFAOYSA-N 0 3 478.688 3.179 1 30 JGEFHN CN(C)CCOc1cc(OCC2(C)COC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl ZINC000014956203 563007640 /nfs/dbraw/zinc/00/76/40/563007640.db2.gz YWIDDGVJRYFXOI-UHFFFAOYSA-N 0 3 460.922 3.001 1 30 JGEFHN Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1 ZINC000028371853 563062379 /nfs/dbraw/zinc/06/23/79/563062379.db2.gz PVWTVPDAGBLFIJ-UHFFFAOYSA-N 0 3 483.590 3.161 1 30 JGEFHN C=CCNC(=O)C1(N(Cc2ccncc2)C(=O)c2cccnc2)CCN(Cc2ccccc2)CC1 ZINC000028953311 563087928 /nfs/dbraw/zinc/08/79/28/563087928.db2.gz QHTOAVZPACAXFM-UHFFFAOYSA-N 0 3 469.589 3.456 1 30 JGEFHN COc1ccccc1C=C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O ZINC000040492026 563144640 /nfs/dbraw/zinc/14/46/40/563144640.db2.gz NCHVMDDVVOFMIE-FCBWLTFESA-N 0 3 459.542 3.228 1 30 JGEFHN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(CN(C)CCN(C)C)cc2)c1 ZINC000045168916 563173900 /nfs/dbraw/zinc/17/39/00/563173900.db2.gz KKMISKJNIGRBBR-RWPZCVJISA-N 0 3 458.570 3.264 1 30 JGEFHN N#CNC(=NCCCNC(=O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456552 562965240 /nfs/dbraw/zinc/96/52/40/562965240.db2.gz BBSZBIAJWHWDNJ-UHFFFAOYSA-N 0 3 476.625 3.278 1 30 JGEFHN COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)cs1 ZINC000028642146 563072790 /nfs/dbraw/zinc/07/27/90/563072790.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 0 3 462.619 3.471 1 30 JGEFHN COCCOCC#Cc1cc(-c2[nH]nc3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)cs1 ZINC000028642146 563072791 /nfs/dbraw/zinc/07/27/91/563072791.db2.gz BFOAUCMLYYUSJH-UHFFFAOYSA-N 0 3 462.619 3.471 1 30 JGEFHN O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000034801847 563115774 /nfs/dbraw/zinc/11/57/74/563115774.db2.gz VYVUMCRZVGOXEK-OAQYLSRUSA-N 0 3 498.944 3.341 1 30 JGEFHN O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000034801846 563115787 /nfs/dbraw/zinc/11/57/87/563115787.db2.gz VYVUMCRZVGOXEK-NRFANRHFSA-N 0 3 498.944 3.341 1 30 JGEFHN NCC#Cc1c(N)nccc1Oc1ccc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc1F ZINC000040862797 563150392 /nfs/dbraw/zinc/15/03/92/563150392.db2.gz ZMVUCPKYWUYPIX-UHFFFAOYSA-N 0 3 487.466 3.448 1 30 JGEFHN CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583096 562976016 /nfs/dbraw/zinc/97/60/16/562976016.db2.gz RMCRLAGUXPGPNZ-PSRNMDMQSA-N 0 3 488.673 3.018 1 30 JGEFHN CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(C#N)cc3)s2)C1)[C@@H]1CCN(C)C1 ZINC000028461059 563064472 /nfs/dbraw/zinc/06/44/72/563064472.db2.gz CILHEDDGPZVBOR-UXHICEINSA-N 0 3 451.596 3.189 1 30 JGEFHN CN(C)CCCNC(=O)C=CC(=O)Cc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040392933 563138165 /nfs/dbraw/zinc/13/81/65/563138165.db2.gz QXZZPHCKEWLNBI-BQYQJAHWSA-N 0 3 497.397 3.267 1 30 JGEFHN COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2c(N2CCNCC2)nc2ccccc12 ZINC000059202047 563208910 /nfs/dbraw/zinc/20/89/10/563208910.db2.gz BVRIMJHZCNXUKZ-URGPHPNLSA-N 0 3 457.578 3.498 1 30 JGEFHN CNCOc1c2cc(c3c1OCCC3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2 ZINC000085626652 560069101 /nfs/dbraw/zinc/06/91/01/560069101.db2.gz XICHJFHLBSSLJO-JOCHJYFZSA-N 0 3 479.573 3.075 1 30 biogenic,in-vitro JGEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccccc1 ZINC000013456563 562965250 /nfs/dbraw/zinc/96/52/50/562965250.db2.gz QCAYJEKBAYYGGU-UHFFFAOYSA-N 0 3 476.625 3.278 1 30 JGEFHN COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C(=O)N[O-])cc1 ZINC000013520867 562970786 /nfs/dbraw/zinc/97/07/86/562970786.db2.gz UNQHIMAGAUGZGX-VWLOTQADSA-N 0 3 492.638 3.473 1 30 JGEFHN Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@@H+](CC(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821950 563080826 /nfs/dbraw/zinc/08/08/26/563080826.db2.gz VMWZNZVYBAZMKQ-UKILVPOCSA-N 0 3 460.578 3.326 1 30 JGEFHN Cc1cc(Cc2ccc(C(=O)N[C@@H]3C[N@H+](CC(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000028821950 563080829 /nfs/dbraw/zinc/08/08/29/563080829.db2.gz VMWZNZVYBAZMKQ-UKILVPOCSA-N 0 3 460.578 3.326 1 30 JGEFHN COc1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1 ZINC000040492343 563144609 /nfs/dbraw/zinc/14/46/09/563144609.db2.gz VZAMOSHZVIQLPK-FCBWLTFESA-N 0 3 459.542 3.228 1 30 JGEFHN O=C1C(=Cc2cccc([N+](=O)[O-])c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000040492192 563144652 /nfs/dbraw/zinc/14/46/52/563144652.db2.gz UIGKXADMQUPCEY-IBTVHQIVSA-N 0 3 474.513 3.127 1 30 JGEFHN CCOc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+](CC)CC)cc2)C(=O)N[O-])cc1 ZINC000013520895 562970834 /nfs/dbraw/zinc/97/08/34/562970834.db2.gz JQVXQUOPUHBHAD-DEOSSOPVSA-N 0 3 478.611 3.086 1 30 JGEFHN CN(C)CCOc1ccc(C(=O)NC(=NC(=O)c2ccccc2)Nc2ccc(C(N)=O)cc2)cc1 ZINC000027103444 563040062 /nfs/dbraw/zinc/04/00/62/563040062.db2.gz AVUAQQNDOLBXJX-UHFFFAOYSA-N 0 3 473.533 3.339 1 30 JGEFHN Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@@H+](CC(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000029130242 563097005 /nfs/dbraw/zinc/09/70/05/563097005.db2.gz QFAVBCHJZGCQGB-UKILVPOCSA-N 0 3 476.577 3.314 1 30 JGEFHN Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](CC(C)C)C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000029130242 563097006 /nfs/dbraw/zinc/09/70/06/563097006.db2.gz QFAVBCHJZGCQGB-UKILVPOCSA-N 0 3 476.577 3.314 1 30 JGEFHN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000040712609 563147541 /nfs/dbraw/zinc/14/75/41/563147541.db2.gz MHPPKJPNPJCWCH-XSFLKHCWSA-N 0 3 474.513 3.127 1 30 JGEFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C ZINC000008436986 562939232 /nfs/dbraw/zinc/93/92/32/562939232.db2.gz DZGHWPQKGWXOHD-NHLONWFASA-N 0 3 453.620 3.193 1 30 in-vitro JGEFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](F)C1CC1)Cc1cc(F)c(F)cc1F ZINC000013982524 563005250 /nfs/dbraw/zinc/00/52/50/563005250.db2.gz WDVRUZIVDQWSPW-LQAWEQHXSA-N 0 3 479.400 3.306 1 30 JGEFHN COC(=O)c1ccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1 ZINC000027422151 563043774 /nfs/dbraw/zinc/04/37/74/563043774.db2.gz UFCDZUFNTREHLX-GVFLKXDKSA-N 0 3 487.552 3.006 1 30 JGEFHN Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029129139 563096652 /nfs/dbraw/zinc/09/66/52/563096652.db2.gz GIYCAHCPFIZYMQ-LADGPHEKSA-N 0 3 462.550 3.066 1 30 JGEFHN N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1 ZINC000029215896 563098673 /nfs/dbraw/zinc/09/86/73/563098673.db2.gz PKRPKSWQUJZITE-FQEVSTJZSA-N 0 3 470.982 3.023 1 30 JGEFHN N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1 ZINC000029215901 563098677 /nfs/dbraw/zinc/09/86/77/563098677.db2.gz PKRPKSWQUJZITE-HXUWFJFHSA-N 0 3 470.982 3.023 1 30 JGEFHN C/C(=N\N=C(N)N)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841526 563108609 /nfs/dbraw/zinc/10/86/09/563108609.db2.gz AQPJMCDVXOBJBK-VOUGJAOESA-N 0 3 461.566 3.382 1 30 JGEFHN CCN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1 ZINC000049014773 563197247 /nfs/dbraw/zinc/19/72/47/563197247.db2.gz HBTCPVXXBIMFAT-UHFFFAOYSA-N 0 3 455.566 3.278 1 30 JGEFHN CCN(CC)/C(C)=N/c1cc(Cl)cc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12 ZINC000026172850 563023440 /nfs/dbraw/zinc/02/34/40/563023440.db2.gz ILLNPLINWPTSJH-NLRVBDNBSA-N 0 3 473.069 3.179 1 30 JGEFHN C[NH2+]CCOc1cccc(-c2ccc(C3CCN(S(=O)(=O)C(C)(C)C(=O)N[O-])CC3)cc2C)c1 ZINC000028970164 563089667 /nfs/dbraw/zinc/08/96/67/563089667.db2.gz SBUWCTGSDDXCCA-UHFFFAOYSA-N 0 3 489.638 3.053 1 30 JGEFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5c(cccc5C#N)[nH]4)CC3)c2c1 ZINC000045323337 563188754 /nfs/dbraw/zinc/18/87/54/563188754.db2.gz MESSAEOJIKQZQD-DEOSSOPVSA-N 0 3 456.550 3.279 1 30 JGEFHN N#CNC(=NCCNC(=O)CCc1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456602 562965223 /nfs/dbraw/zinc/96/52/23/562965223.db2.gz LMHPBRKHYJXFRM-UHFFFAOYSA-N 0 3 490.652 3.207 1 30 JGEFHN COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+](C(C)C)C(C)C)cc2)C(=O)N[O-])cc1 ZINC000013520872 562970819 /nfs/dbraw/zinc/97/08/19/562970819.db2.gz UNQHIMAGAUGZGX-RUZDIDTESA-N 0 3 492.638 3.473 1 30 JGEFHN N#Cc1ccccc1C1CCN(CCCNC(=O)C2=CNC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000013809161 562995643 /nfs/dbraw/zinc/99/56/43/562995643.db2.gz ZRWCHZNUZHLTHH-XMMPIXPASA-N 0 3 479.531 3.460 1 30 JGEFHN CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3CC(=O)N4CCCC[C@H]4C3=O)CC2)c1 ZINC000013861508 563002513 /nfs/dbraw/zinc/00/25/13/563002513.db2.gz XJSOIXCGCRDOFR-QHCPKHFHSA-N 0 3 469.630 3.056 1 30 JGEFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@@H](C)O1 ZINC000027527162 563045707 /nfs/dbraw/zinc/04/57/07/563045707.db2.gz OFQGUYNGHNPPFS-KLRFSYFPSA-N 0 3 493.512 3.168 1 30 JGEFHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])C[C@@H](C)O1 ZINC000027527162 563045708 /nfs/dbraw/zinc/04/57/08/563045708.db2.gz OFQGUYNGHNPPFS-KLRFSYFPSA-N 0 3 493.512 3.168 1 30 JGEFHN CC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N ZINC000040895893 563153923 /nfs/dbraw/zinc/15/39/23/563153923.db2.gz GZBYUTVYJCEJQS-GOTSBHOMSA-N 0 3 461.541 3.031 1 30 JGEFHN N[C@@H](CS)C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000003821289 562929303 /nfs/dbraw/zinc/92/93/03/562929303.db2.gz UHVULAGTUOXSEX-ICSRJNTNSA-N 0 3 495.874 3.087 1 30 JGEFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@@H](F)C1CC1)Cc1cc(F)c(F)cc1F ZINC000013982519 563005306 /nfs/dbraw/zinc/00/53/06/563005306.db2.gz WDVRUZIVDQWSPW-NVGVWMPQSA-N 0 3 479.400 3.306 1 30 JGEFHN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C)CC4)c(C)c3)c2c1 ZINC000028706309 563075458 /nfs/dbraw/zinc/07/54/58/563075458.db2.gz ISILMZCZQDUENR-UHFFFAOYSA-N 0 3 473.577 3.269 1 30 JGEFHN C=CCNC(=O)C1(N(CCCn2ccnc2)C(=O)c2cccnc2)CCN(Cc2ccccc2)CC1 ZINC000028953313 563087926 /nfs/dbraw/zinc/08/79/26/563087926.db2.gz ULJWTLXNGJTPMO-UHFFFAOYSA-N 0 3 486.620 3.148 1 30 JGEFHN Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000029130114 563096920 /nfs/dbraw/zinc/09/69/20/563096920.db2.gz NTFMFANVPWIUGQ-UKILVPOCSA-N 0 3 474.561 3.210 1 30 JGEFHN Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 ZINC000014948957 563006975 /nfs/dbraw/zinc/00/69/75/563006975.db2.gz UZZQTYSAGWOFHA-GFCCVEGCSA-N 0 3 452.374 3.197 1 30 JGEFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C#N)NC1 ZINC000045286290 563184057 /nfs/dbraw/zinc/18/40/57/563184057.db2.gz ULNLDQZWKVRAMC-ASUDMDKOSA-N 0 3 498.618 3.431 1 30 JGEFHN N[C@@H](CS)C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000000839382 562919253 /nfs/dbraw/zinc/91/92/53/562919253.db2.gz UHVULAGTUOXSEX-AZUAARDMSA-N 0 3 495.874 3.087 1 30 JGEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)N[O-])CCC[NH2+]C3)cc2)c2ccccc2n1 ZINC000028373053 563062498 /nfs/dbraw/zinc/06/24/98/563062498.db2.gz ZYBZWGUZKUJPEX-VWLOTQADSA-N 0 3 483.590 3.161 1 30 JGEFHN COc1cccc(C=C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1 ZINC000040492201 563144605 /nfs/dbraw/zinc/14/46/05/563144605.db2.gz QZWCPFULJFGPRT-PLPNIZNOSA-N 0 3 459.542 3.228 1 30 JGEFHN CCOc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCC[NH+](CC)CC)cc2)C(=O)N[O-])cc1 ZINC000013520899 562970841 /nfs/dbraw/zinc/97/08/41/562970841.db2.gz JQVXQUOPUHBHAD-XMMPIXPASA-N 0 3 478.611 3.086 1 30 JGEFHN CONC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1 ZINC000013674000 562982939 /nfs/dbraw/zinc/98/29/39/562982939.db2.gz UONISFJXHMSTQN-UHFFFAOYSA-N 0 3 494.644 3.316 1 30 JGEFHN CN(C)[C@@H]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)C1 ZINC000013676366 562983333 /nfs/dbraw/zinc/98/33/33/562983333.db2.gz NGUWYVGAPPAHPK-HXUWFJFHSA-N 0 3 480.638 3.023 1 30 JGEFHN CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3CC(=O)N4CCCC[C@@H]4C3=O)CC2)c1 ZINC000013861507 563002455 /nfs/dbraw/zinc/00/24/55/563002455.db2.gz XJSOIXCGCRDOFR-HSZRJFAPSA-N 0 3 469.630 3.056 1 30 JGEFHN Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 ZINC000014948954 563006947 /nfs/dbraw/zinc/00/69/47/563006947.db2.gz LLHCCPGFNMJEGP-GFCCVEGCSA-N 0 3 452.374 3.197 1 30 JGEFHN Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)N[O-])CCC[NH2+]C3)cc2)c2ccccc2n1 ZINC000028373046 563062485 /nfs/dbraw/zinc/06/24/85/563062485.db2.gz ZYBZWGUZKUJPEX-RUZDIDTESA-N 0 3 483.590 3.161 1 30 JGEFHN CCc1c(C(=O)N2CCc3cc4ccnc(N5CCNCC5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028526102 563067819 /nfs/dbraw/zinc/06/78/19/563067819.db2.gz BMCUOUFSLYKUKP-UHFFFAOYSA-N 0 3 477.572 3.467 1 30 JGEFHN C=CCCN1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1 ZINC000029221215 563098843 /nfs/dbraw/zinc/09/88/43/563098843.db2.gz FQCMVPNEBBMUQB-RRBBIIPZSA-N 0 3 498.583 3.232 1 30 JGEFHN COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)C(=O)N[O-])cc1 ZINC000013520857 562970799 /nfs/dbraw/zinc/97/07/99/562970799.db2.gz VKCIBOBTIOCYLR-VWLOTQADSA-N 0 3 490.622 3.231 1 30 JGEFHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])C[C@@H](C)O1 ZINC000027527160 563045673 /nfs/dbraw/zinc/04/56/73/563045673.db2.gz OFQGUYNGHNPPFS-AUENNLLBSA-N 0 3 493.512 3.168 1 30 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