smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)NCc2cnc(C)cn2)CC1 ZINC000003986739 561692928 /nfs/dbraw/zinc/69/29/28/561692928.db2.gz NGRDEBKWNZBWPC-UHFFFAOYSA-N 0 3 536.706 3.210 1 30 KGEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccccc1[N+](=O)[O-] ZINC000013456560 561713583 /nfs/dbraw/zinc/71/35/83/561713583.db2.gz PWMVKTGGDVMJDE-UHFFFAOYSA-N 0 3 521.622 3.186 1 30 KGEFHN N#CNC(=NCCCCNC(=O)c1ccc(N)cc1)NCCCOc1cccc(CN2CCCCC2)c1 ZINC000013456584 561713561 /nfs/dbraw/zinc/71/35/61/561713561.db2.gz JEHMWXNLFNPVOU-UHFFFAOYSA-N 0 3 505.667 3.250 1 30 KGEFHN Cc1ccc(S(=O)(=O)NCCNC(=NCCCCOc2cccc(CN3CCCCC3)c2)NC#N)cc1 ZINC000013456639 561713766 /nfs/dbraw/zinc/71/37/66/561713766.db2.gz MFXSOPOSYHCZSC-UHFFFAOYSA-N 0 3 526.707 3.135 1 30 KGEFHN COc1cc2c(cc1OCCN1CCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000013475667 561714727 /nfs/dbraw/zinc/71/47/27/561714727.db2.gz FPOSEIRCRZRBMT-UHFFFAOYSA-N 0 3 501.591 3.339 1 30 KGEFHN N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(OC4CCN(CCO)CC4)cc3)cc2)CCCCC1 ZINC000013676338 561724086 /nfs/dbraw/zinc/72/40/86/561724086.db2.gz ARUOKGIJLBMXHU-UHFFFAOYSA-N 0 3 504.631 3.262 1 30 KGEFHN CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCN1CCCC1 ZINC000013742002 561726184 /nfs/dbraw/zinc/72/61/84/561726184.db2.gz RLERLGNKRGQTKW-AUSIDOKSSA-N 0 3 525.090 3.144 1 30 KGEFHN COCC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809166 561731780 /nfs/dbraw/zinc/73/17/80/561731780.db2.gz LPFHZQURBIZPDW-AREMUKBSSA-N 0 3 523.584 3.477 1 30 KGEFHN COc1cc(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc32)cc(OC)c1OC ZINC000013818537 561732335 /nfs/dbraw/zinc/73/23/35/561732335.db2.gz RSDRZKASGKMFLF-UHFFFAOYSA-N 0 3 503.563 3.496 1 30 KGEFHN CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1)C(=O)CC(=O)NO ZINC000022445464 561759071 /nfs/dbraw/zinc/75/90/71/561759071.db2.gz VVFDRGRIBSABAD-UHFFFAOYSA-N 0 3 519.090 3.078 1 30 KGEFHN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C ZINC000026155300 561768075 /nfs/dbraw/zinc/76/80/75/561768075.db2.gz ONJDMLLUNWHMPL-JSRHHAARSA-N 0 3 629.843 3.067 1 30 KGEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cccc(I)c1 ZINC000026375682 561781800 /nfs/dbraw/zinc/78/18/00/561781800.db2.gz FPRPVYZMIDKJLA-UHFFFAOYSA-N 0 3 588.494 3.492 1 30 KGEFHN N#CNC(=NCCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccc(N)c(I)c1 ZINC000026376244 561782012 /nfs/dbraw/zinc/78/20/12/561782012.db2.gz LAUIVELZCGBQPT-UHFFFAOYSA-N 0 3 617.536 3.465 1 30 KGEFHN Cc1ccc(CCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCC[NH+](C)C)cc1 ZINC000026403821 561789187 /nfs/dbraw/zinc/78/91/87/561789187.db2.gz DKPQMSLWGNDZTO-IZLXSDGUSA-N 0 3 587.806 3.249 1 30 KGEFHN C=CCNc1nc(NCC=C)nc(NC[C@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000026572768 561798457 /nfs/dbraw/zinc/79/84/57/561798457.db2.gz CVMPFOSAJSHJFD-VWLOTQADSA-N 0 3 540.716 3.346 1 30 KGEFHN C=CCNc1nc(NCC=C)nc(NC[C@@H](O)CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000026572771 561798422 /nfs/dbraw/zinc/79/84/22/561798422.db2.gz CVMPFOSAJSHJFD-RUZDIDTESA-N 0 3 540.716 3.346 1 30 KGEFHN N#Cc1cccn1-c1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576084 561799823 /nfs/dbraw/zinc/79/98/23/561799823.db2.gz INZJCFBTGUJGRP-SANMLTNESA-N 0 3 518.625 3.257 1 30 KGEFHN CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 ZINC000026816670 561820412 /nfs/dbraw/zinc/82/04/12/561820412.db2.gz AWDZLFOJMUGNPS-UHFFFAOYSA-N 0 3 538.464 3.426 1 30 KGEFHN COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000026847297 561826793 /nfs/dbraw/zinc/82/67/93/561826793.db2.gz UFCMYJRMNDFUEW-WDJVXPEUSA-N 0 3 527.577 3.350 1 30 KGEFHN CCO/N=C(\c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000026848148 561826897 /nfs/dbraw/zinc/82/68/97/561826897.db2.gz XUKFFCVBZPYDCD-KDJFERLWSA-N 0 3 556.729 3.488 1 30 KGEFHN CO/N=C(\c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000026849966 561827085 /nfs/dbraw/zinc/82/70/85/561827085.db2.gz VPBHREZHCLGHFW-PBBVDAKRSA-N 0 3 542.702 3.098 1 30 KGEFHN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC[C@@H]([NH3+])CS ZINC000026986730 561832028 /nfs/dbraw/zinc/83/20/28/561832028.db2.gz RORDRPRBYLMVPE-FHTJMNSISA-N 0 3 534.792 3.226 1 30 KGEFHN CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC[C@@H]([NH3+])CS ZINC000026986738 561832052 /nfs/dbraw/zinc/83/20/52/561832052.db2.gz RORDRPRBYLMVPE-ILJKJKDTSA-N 0 3 534.792 3.226 1 30 KGEFHN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(CN(C)C)cc1 ZINC000027082333 561835261 /nfs/dbraw/zinc/83/52/61/561835261.db2.gz HJJLCNFQOOPRBA-GJZUVCINSA-N 0 3 521.662 3.131 1 30 KGEFHN COCCOc1cc2c(cc1OCCN1CCCC1)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027210177 561846952 /nfs/dbraw/zinc/84/69/52/561846952.db2.gz QXWHYCMMVAXLSX-UHFFFAOYSA-N 0 3 545.644 3.355 1 30 KGEFHN COc1cc2c(cc1OCCN1CCC3(CC1)OCCO3)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000027215947 561848417 /nfs/dbraw/zinc/84/84/17/561848417.db2.gz QVQPWDUNJFESAD-UHFFFAOYSA-N 0 3 573.654 3.082 1 30 KGEFHN CO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027518982 561862728 /nfs/dbraw/zinc/86/27/28/561862728.db2.gz VPBHREZHCLGHFW-WCTVFOPTSA-N 0 3 542.702 3.098 1 30 KGEFHN CCO/N=C(/c1ccc(S(C)(=O)=O)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 ZINC000027519325 561863063 /nfs/dbraw/zinc/86/30/63/561863063.db2.gz XUKFFCVBZPYDCD-IKPAITLHSA-N 0 3 556.729 3.488 1 30 KGEFHN CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1 ZINC000027625843 561873153 /nfs/dbraw/zinc/87/31/53/561873153.db2.gz LSGFCPKEHQTYII-HHHXNRCGSA-N 0 3 542.640 3.379 1 30 KGEFHN CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)=C(C)N1 ZINC000027625849 561873130 /nfs/dbraw/zinc/87/31/30/561873130.db2.gz LSGFCPKEHQTYII-MHZLTWQESA-N 0 3 542.640 3.379 1 30 KGEFHN C#CCN(Cc1ccc2nc(CN(C)CCN(C)C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 ZINC000027753650 561883461 /nfs/dbraw/zinc/88/34/61/561883461.db2.gz GFEVAGLNCPBAAT-UHFFFAOYSA-N 0 3 581.677 3.395 1 30 KGEFHN COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1 ZINC000028222067 561907401 /nfs/dbraw/zinc/90/74/01/561907401.db2.gz ZLSOXSXSNCNKSX-UHFFFAOYSA-N 0 3 512.426 3.211 1 30 KGEFHN CCN(CC)CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000028223965 561907697 /nfs/dbraw/zinc/90/76/97/561907697.db2.gz WZCXPYXIESDPBM-UHFFFAOYSA-N 0 3 538.464 3.426 1 30 KGEFHN COc1cc2c(cc1OCCN1CCCCC1)ncnc2N1CCN(C(=S)NCc2ccc(N)nc2)CC1 ZINC000028390117 561922054 /nfs/dbraw/zinc/92/20/54/561922054.db2.gz CKFMPVLHDAOVCR-UHFFFAOYSA-N 0 3 536.706 3.088 1 30 KGEFHN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2C[C@H](N[C@@H]2CO2)CC3)CC1)[C@H]1Cc2ccccc2CN1 ZINC000028527587 561932499 /nfs/dbraw/zinc/93/24/99/561932499.db2.gz FZQYMOOQPFQTJD-TXLSGFARSA-N 0 3 614.190 3.234 1 30 KGEFHN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2C[C@@H](N[C@@H]2CO2)CC3)CC1)[C@H]1Cc2ccccc2CN1 ZINC000028527591 561932519 /nfs/dbraw/zinc/93/25/19/561932519.db2.gz FZQYMOOQPFQTJD-VVHQHVLRSA-N 0 3 614.190 3.234 1 30 KGEFHN N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C5CCOCC5)CC4)n3)cc2)CCCCC1 ZINC000028530888 561935000 /nfs/dbraw/zinc/93/50/00/561935000.db2.gz IZKGHSCQVMNFGT-UHFFFAOYSA-N 0 3 536.702 3.184 1 30 KGEFHN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)c(C)c4c5ccccc5[nH]c43)nc2C1=O ZINC000028642652 561943666 /nfs/dbraw/zinc/94/36/66/561943666.db2.gz OIAKWSKHWQVYIN-UHFFFAOYSA-N 0 3 511.538 3.204 1 30 KGEFHN CCCNC(=O)c1cc(C#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1 ZINC000028705212 561949024 /nfs/dbraw/zinc/94/90/24/561949024.db2.gz IXBBHLPRRJPTKY-WUFINQPMSA-N 0 3 514.626 3.198 1 30 KGEFHN N#Cc1ccc(Cn2cncc2CN[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc2ccccc2)cc1 ZINC000028951562 561981650 /nfs/dbraw/zinc/98/16/50/561981650.db2.gz MENPCYFBWXUCAE-YTMVLYRLSA-N 0 3 520.637 3.107 1 30 KGEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1[C@@H](O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028968010 561985503 /nfs/dbraw/zinc/98/55/03/561985503.db2.gz FNMRYIUQPWAZNO-UAOJZALGSA-N 0 3 531.432 3.430 1 30 KGEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1[C@@H](O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028968019 561985456 /nfs/dbraw/zinc/98/54/56/561985456.db2.gz FNMRYIUQPWAZNO-XMCHAPAWSA-N 0 3 531.432 3.430 1 30 KGEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1[C@H](O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028968025 561985510 /nfs/dbraw/zinc/98/55/10/561985510.db2.gz FNMRYIUQPWAZNO-VOBQZIQPSA-N 0 3 531.432 3.430 1 30 KGEFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1[C@H](O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F ZINC000028968030 561985471 /nfs/dbraw/zinc/98/54/71/561985471.db2.gz FNMRYIUQPWAZNO-JSNMRZPZSA-N 0 3 531.432 3.430 1 30 KGEFHN Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)N[O-])CC2)ccc1-c1cccc(OCC[NH+](C)C)c1 ZINC000028970169 561985689 /nfs/dbraw/zinc/98/56/89/561985689.db2.gz ULYBHGVRJILHNJ-UHFFFAOYSA-N 0 3 503.665 3.396 1 30 KGEFHN COC[C@H]1OC(=O)C(CN(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 562004042 /nfs/dbraw/zinc/00/40/42/562004042.db2.gz XBBHCNMUMLCMNO-LYLYLSJDSA-N 0 3 588.742 3.305 1 30 KGEFHN COC[C@H]1OC(=O)C(CN2CCC(N3CCCCC3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134532 562004208 /nfs/dbraw/zinc/00/42/08/562004208.db2.gz OOJBUNAJTSWSMJ-XBMOYTETSA-N 0 3 598.737 3.203 1 30 KGEFHN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCSCc3csc(NC(=N)N)n3)c2)C1=O ZINC000029213256 562006025 /nfs/dbraw/zinc/00/60/25/562006025.db2.gz RURHWSRXSNDSQJ-HKBQPEDESA-N 0 3 726.889 3.108 1 30 KGEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000029218981 562006983 /nfs/dbraw/zinc/00/69/83/562006983.db2.gz RLQPQVFXNUEGBZ-HKBQPEDESA-N 0 3 726.889 3.244 1 30 KGEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(NC(=N)N)n3)C2=O)c1 ZINC000029218988 562006973 /nfs/dbraw/zinc/00/69/73/562006973.db2.gz RLQPQVFXNUEGBZ-WJOKGBTCSA-N 0 3 726.889 3.244 1 30 KGEFHN N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000029416756 562023003 /nfs/dbraw/zinc/02/30/03/562023003.db2.gz UHWSOPLLSOYYQA-UHFFFAOYSA-N 0 3 535.609 3.404 1 30 KGEFHN NOC(=O)CN(CCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)C1CCN(c2ccncc2)CC1 ZINC000034689268 562039869 /nfs/dbraw/zinc/03/98/69/562039869.db2.gz RWSFKSXINPCVFT-UHFFFAOYSA-N 0 3 545.061 3.214 1 30 KGEFHN CC1=C(CCC(=O)NCCC[NH2+]CCCNC(=O)CCC2=C(C)C(=O)c3cccc(O)c3C2=O)C(=O)c2c([O-])cccc2C1=O ZINC000036113897 562047358 /nfs/dbraw/zinc/04/73/58/562047358.db2.gz RINXMBCUWUKMEA-UHFFFAOYSA-N 0 3 615.683 3.352 1 30 KGEFHN C#CCO[C@]1(C)CCN2C[C@@]34C[C@@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040785935 562079708 /nfs/dbraw/zinc/07/97/08/562079708.db2.gz IKPMZYSJPPAXEP-TYKZQMRWSA-N 0 3 531.653 3.454 1 30 KGEFHN N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(C[C@H]3COc4ccccc4O3)CC2)c1 ZINC000040918053 562084218 /nfs/dbraw/zinc/08/42/18/562084218.db2.gz YGAFMXXNJBOVBA-DEOSSOPVSA-N 0 3 513.598 3.323 1 30 KGEFHN N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(C[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000040918054 562084276 /nfs/dbraw/zinc/08/42/76/562084276.db2.gz YGAFMXXNJBOVBA-XMMPIXPASA-N 0 3 513.598 3.323 1 30 KGEFHN C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000043206340 562647063 /nfs/dbraw/zinc/64/70/63/562647063.db2.gz XPFKJEFRGMJTEE-DODOAAEWSA-N 0 3 622.832 3.153 1 30 KGEFHN C=CCN(C(=O)NCc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000043206342 562647048 /nfs/dbraw/zinc/64/70/48/562647048.db2.gz ZQKWOOVRQATPOI-DODOAAEWSA-N 0 3 637.847 3.293 1 30 KGEFHN Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)NCCCNC(N)=[NH2+])c3Cl)c2n1 ZINC000043524468 562649025 /nfs/dbraw/zinc/64/90/25/562649025.db2.gz GBZMLFUXZSCUPR-UHFFFAOYSA-N 0 3 581.526 3.266 1 30 KGEFHN CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O ZINC000044181515 562652478 /nfs/dbraw/zinc/65/24/78/562652478.db2.gz NCHZQRUKCJDZIH-SFJZHURPSA-N 0 3 553.737 3.413 1 30 KGEFHN CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O ZINC000044247200 562652713 /nfs/dbraw/zinc/65/27/13/562652713.db2.gz PRWBSWFUIVEXTM-XUDNNCROSA-N 0 3 555.753 3.493 1 30 KGEFHN O=C(C#Cc1ccc(Cl)cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000045283561 562660121 /nfs/dbraw/zinc/66/01/21/562660121.db2.gz IHNDXKFQLVXZPN-FQYQUSJJSA-N 0 3 502.998 3.354 1 30 KGEFHN O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)nc(CCc1ccccc1)n2CC[NH+]1CCCC1)N[O-] ZINC000049034398 562663542 /nfs/dbraw/zinc/66/35/42/562663542.db2.gz FLEMUVTXATYOIZ-UHFFFAOYSA-N 0 3 534.661 3.423 1 30 KGEFHN CN(C)CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4C[C@H]5CC[C@@H](C4)O5)c13)O2 ZINC000049073047 562664287 /nfs/dbraw/zinc/66/42/87/562664287.db2.gz QLZLMKFQCVKBLY-ZUVBNOIKSA-N 0 3 516.602 3.240 1 30 KGEFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](N([O-])C(C)=O)NC1 ZINC000049670067 562668208 /nfs/dbraw/zinc/66/82/08/562668208.db2.gz RQLOSVDEZVHARO-UMNYJUJISA-N 0 3 546.659 3.103 1 30 KGEFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@H](O)CN2CCC(C(N)=O)CC2)C1 ZINC000049695075 562670175 /nfs/dbraw/zinc/67/01/75/562670175.db2.gz MRWJJSUCSMRICR-RUZDIDTESA-N 0 3 630.598 3.133 1 30 KGEFHN CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2C[C@@H](O)CN2CCC(C(N)=O)CC2)C1 ZINC000049695076 562670160 /nfs/dbraw/zinc/67/01/60/562670160.db2.gz 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CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000049778087 562680927 /nfs/dbraw/zinc/68/09/27/562680927.db2.gz UXLLKTKFLQBMOB-AWCRTANDSA-N 0 3 637.782 3.025 1 30 KGEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC ZINC000049778087 562680926 /nfs/dbraw/zinc/68/09/26/562680926.db2.gz UXLLKTKFLQBMOB-AWCRTANDSA-N 0 3 637.782 3.025 1 30 KGEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCn1ccnc1 ZINC000049780407 562681745 /nfs/dbraw/zinc/68/17/45/562681745.db2.gz BDKTXHXSCZRWSA-AFEGWXKPSA-N 0 3 730.915 3.255 1 30 KGEFHN CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCn1ccnc1 ZINC000049780407 562681744 /nfs/dbraw/zinc/68/17/44/562681744.db2.gz BDKTXHXSCZRWSA-AFEGWXKPSA-N 0 3 730.915 3.255 1 30 KGEFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc32)c(C#CCO)s1)C1CCOCC1 ZINC000049780638 562682039 /nfs/dbraw/zinc/68/20/39/562682039.db2.gz CEVZTZIVXIOUAQ-OICBGKIFSA-N 0 3 560.720 3.490 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049823181 562687088 /nfs/dbraw/zinc/68/70/88/562687088.db2.gz FDQFSCNLVKWJLS-UMCFPDRCSA-N 0 3 736.984 3.449 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@H](N(C)C)C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841091 562688021 /nfs/dbraw/zinc/68/80/21/562688021.db2.gz UAKSDBYLOXGYMF-SWGGMURASA-N 0 3 732.971 3.407 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c3ncnc4N3CC[C@@H](N(C)C)C3)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841092 562687992 /nfs/dbraw/zinc/68/79/92/562687992.db2.gz UAKSDBYLOXGYMF-GMKNIZGFSA-N 0 3 732.971 3.407 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049841417 562688327 /nfs/dbraw/zinc/68/83/27/562688327.db2.gz FDQFSCNLVKWJLS-YPAKVQFUSA-N 0 3 736.984 3.449 1 30 KGEFHN C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1 ZINC000049898276 562692396 /nfs/dbraw/zinc/69/23/96/562692396.db2.gz YAZABUDRZBHVCR-AACDJEBISA-N 0 3 652.826 3.234 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)C2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049898319 562692426 /nfs/dbraw/zinc/69/24/26/562692426.db2.gz VAKJTHWXDWMAQX-MPUJISRVSA-N 0 3 722.957 3.059 1 30 KGEFHN C=CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1 ZINC000053312719 562697633 /nfs/dbraw/zinc/69/76/33/562697633.db2.gz NIDOQXBRHDVNAR-QGRQJHSQSA-N 0 3 636.859 3.495 1 30 KGEFHN C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(F)c2)CC1 ZINC000058582617 562699952 /nfs/dbraw/zinc/69/99/52/562699952.db2.gz RZMGRJBVDVCQMQ-GVYVVWIYSA-N 0 3 640.822 3.292 1 30 KGEFHN C=CCN(C(=O)Cc1ccc(S(=O)(=O)NC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccc(F)cc2)CC1 ZINC000058591630 562700453 /nfs/dbraw/zinc/70/04/53/562700453.db2.gz VWFZQEZALJUOAZ-GVYVVWIYSA-N 0 3 640.822 3.292 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000072175659 562731380 /nfs/dbraw/zinc/73/13/80/562731380.db2.gz OWOWCHRXILVEKL-HJUABUFYSA-N 0 3 558.416 3.136 1 30 KGEFHN CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn([C@@H](CO)c5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000072317623 562733229 /nfs/dbraw/zinc/73/32/29/562733229.db2.gz BEAUSMFBOFFBSA-LJAQVGFWSA-N 0 3 586.643 3.329 1 30 KGEFHN CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000072317624 562733235 /nfs/dbraw/zinc/73/32/35/562733235.db2.gz DJJLWSCEIMOMSV-UHFFFAOYSA-N 0 3 542.590 3.406 1 30 KGEFHN C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=CC4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 ZINC000073055678 562733325 /nfs/dbraw/zinc/73/33/25/562733325.db2.gz XVFFINDRMYVYJL-DFERFQQISA-N 0 3 586.637 3.196 1 30 KGEFHN O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1 ZINC000073220489 562736235 /nfs/dbraw/zinc/73/62/35/562736235.db2.gz LIYRHLZYJZBQCM-HKBQPEDESA-N 0 3 513.638 3.418 1 30 KGEFHN CN(C)CCNC(=O)c1ccc(Cl)c2c1nc1ccccc1c2Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000073275303 562737273 /nfs/dbraw/zinc/73/72/73/562737273.db2.gz GSVHSPKUXCMLES-UHFFFAOYSA-N 0 3 540.049 3.039 1 30 KGEFHN Cn1c(Br)c(Br)c2c1nc(N1CCC[C@@H](N)C1)n(Cc1ccccc1C#N)c2=O ZINC000084634371 562745883 /nfs/dbraw/zinc/74/58/83/562745883.db2.gz OZJBDLRXJRHNOZ-CQSZACIVSA-N 0 3 520.229 3.107 1 30 KGEFHN CC(C)(C)O[C@H]1C[C@@H]1CN[C@H]1CS(=O)(=O)C[C@@H](Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)[C@@H]1O ZINC000084652857 562746710 /nfs/dbraw/zinc/74/67/10/562746710.db2.gz RNURIPCMDOBQGW-LBMFQQPPSA-N 0 3 580.563 3.390 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3cccc(C#N)c3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084671685 562748646 /nfs/dbraw/zinc/74/86/46/562748646.db2.gz VKZNANQCOJJUIN-FSGGQHMVSA-N 0 3 525.609 3.403 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3C#N)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084689339 562749345 /nfs/dbraw/zinc/74/93/45/562749345.db2.gz OAFGGXFABFPGLN-FSGGQHMVSA-N 0 3 525.609 3.403 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3C#N)nn1)C13CCN(C)C(C2)C1C=C(OC)C(=O)C3 ZINC000084689339 562749344 /nfs/dbraw/zinc/74/93/44/562749344.db2.gz OAFGGXFABFPGLN-FSGGQHMVSA-N 0 3 525.609 3.403 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3ccc(C#N)cc3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723912 562751142 /nfs/dbraw/zinc/75/11/42/562751142.db2.gz AGKIYVSHCCOGPW-FSGGQHMVSA-N 0 3 525.609 3.403 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3ccccc3[N+](=O)[O-])nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723915 562751114 /nfs/dbraw/zinc/75/11/14/562751114.db2.gz NPRUFMKLMNCZRG-XZFDQLJLSA-N 0 3 545.596 3.440 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3cccc([N+](=O)[O-])c3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723934 562751138 /nfs/dbraw/zinc/75/11/38/562751138.db2.gz FATBAYWUOFCQGO-RLPNJSHFSA-N 0 3 545.596 3.440 1 30 KGEFHN COc1ccc2c(c1OCc1cn(Cc3ccc([N+](=O)[O-])cc3)nn1)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084723939 562751105 /nfs/dbraw/zinc/75/11/05/562751105.db2.gz YJPNDLGYBBZWLO-RLPNJSHFSA-N 0 3 545.596 3.440 1 30 KGEFHN C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C ZINC000085487037 565122913 /nfs/dbraw/zinc/12/29/13/565122913.db2.gz CDQKXSOLBNKXIR-LDTVNQAYSA-N 0 3 611.732 3.458 1 30 biogenic,in-vitro KGEFHN C=C1[C@H]2C[C@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]1OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C)C3(C)C ZINC000085541389 291774295 /nfs/dbraw/zinc/77/42/95/291774295.db2.gz JFQQHFCUAVQJTL-AQYAFLMSSA-N 0 3 627.775 3.496 1 30 biogenic,in-vitro KGEFHN C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593996 565150895 /nfs/dbraw/zinc/15/08/95/565150895.db2.gz IHLPVKMHZBFXRG-ZJDJHBDQSA-N 0 3 615.687 3.434 1 30 biogenic,in-vitro KGEFHN C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593996 565150888 /nfs/dbraw/zinc/15/08/88/565150888.db2.gz IHLPVKMHZBFXRG-ZJDJHBDQSA-N 0 3 615.687 3.434 1 30 biogenic,in-vitro KGEFHN C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593999 565150484 /nfs/dbraw/zinc/15/04/84/565150484.db2.gz IHLPVKMHZBFXRG-AHYUKCMYSA-N 0 3 615.687 3.434 1 30 biogenic,in-vitro KGEFHN C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c([O-])c4c(=O)cc(C)oc4cc3OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2ccnc(N)c2)c1 ZINC000085593999 565150478 /nfs/dbraw/zinc/15/04/78/565150478.db2.gz IHLPVKMHZBFXRG-AHYUKCMYSA-N 0 3 615.687 3.434 1 30 biogenic,in-vitro KGEFHN C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc([O-])c-3c1=O)OC2(C)C ZINC000085594001 560064980 /nfs/dbraw/zinc/06/49/80/560064980.db2.gz LWMKGEMONWTECR-FNPFPMMQSA-N 0 3 577.678 3.289 1 30 biogenic,in-vitro KGEFHN C[NH2+]C[C@@H]1CC[C@]2(O[C@@H]2Cc2cccc(C(N)N)c2)C(=O)O[C@@H]2[C@H](C1)c1c([O-])c3c(=O)cc(C)oc3cc1OC2(C)C ZINC000085594001 560064978 /nfs/dbraw/zinc/06/49/78/560064978.db2.gz LWMKGEMONWTECR-FNPFPMMQSA-N 0 3 577.678 3.289 1 30 biogenic,in-vitro KGEFHN COc1c(O)ccc2c1C#CCc1cc(cc(OCO)c1OCNC1CCCC1)CC[C@@H](O)CC(=O)CC2 ZINC000085626648 560069093 /nfs/dbraw/zinc/06/90/93/560069093.db2.gz VHXCVNNTYOHWDO-XMMPIXPASA-N 0 3 523.626 3.391 1 30 biogenic,in-vitro KGEFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2cccc(C#N)c2)[C@H]([NH+]2CCCC2)CC3)c1 ZINC000088260792 562753499 /nfs/dbraw/zinc/75/34/99/562753499.db2.gz CRBPCIKGIJUMBY-RRPNLBNLSA-N 0 3 519.671 3.386 1 30 KGEFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2cccc(C#N)c2)[C@H]([NH+]2CCCC2)CC3)c1 ZINC000088260793 562753501 /nfs/dbraw/zinc/75/35/01/562753501.db2.gz CRBPCIKGIJUMBY-KAYWLYCHSA-N 0 3 519.671 3.386 1 30 KGEFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2cccc(C#N)c2)[C@@H]([NH+]2CCCC2)CC3)c1 ZINC000088260794 562753504 /nfs/dbraw/zinc/75/35/04/562753504.db2.gz CRBPCIKGIJUMBY-SVBPBHIXSA-N 0 3 519.671 3.386 1 30 KGEFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2cccc(C#N)c2)[C@@H]([NH+]2CCCC2)CC3)c1 ZINC000088260795 562753488 /nfs/dbraw/zinc/75/34/88/562753488.db2.gz CRBPCIKGIJUMBY-SXOMAYOGSA-N 0 3 519.671 3.386 1 30 KGEFHN CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC=Cc2cncnc2)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095538449 562754794 /nfs/dbraw/zinc/75/47/94/562754794.db2.gz KWGMQEMTYCWYGY-SNNJRXDLSA-N 0 3 720.905 3.030 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSC[C@@H]2CN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)CCO2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539777 562755257 /nfs/dbraw/zinc/75/52/57/562755257.db2.gz GUSFETLCPOLHLA-MSCUPNRLSA-N 0 3 767.010 3.075 1 30 KGEFHN C=C[C@]1(C)C[C@@H](OC(=O)CSC[C@H]2CN(C(=O)CCn3cnc4c3nc(N)nc4N3CCNCC3)CCO2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000095539778 562755266 /nfs/dbraw/zinc/75/52/66/562755266.db2.gz GUSFETLCPOLHLA-IFWJKJDDSA-N 0 3 767.010 3.075 1 30 KGEFHN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)C[C@H](c1ccccc1)N(C)C ZINC000095542867 562756917 /nfs/dbraw/zinc/75/69/17/562756917.db2.gz PQJOHGQAPUPRJS-KDPJYAIESA-N 0 3 741.831 3.029 1 30 KGEFHN CC(=O)OC1CC(O)C23COC(OC(=O)c4ccc([N+](=O)[O-])cc4)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321 ZINC000095547901 562758967 /nfs/dbraw/zinc/75/89/67/562758967.db2.gz COVIVZAZPSQKEL-BCRBTCHHSA-N 0 3 723.728 3.239 1 30 KGEFHN C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccc([N+](=O)[O-])c3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O ZINC000095549347 562759873 /nfs/dbraw/zinc/75/98/73/562759873.db2.gz RYHCMKNCTKVGLZ-ZMUZSPFESA-N 0 3 776.921 3.220 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1ccccc1I)[C@@H]3O5 ZINC000095553165 562760879 /nfs/dbraw/zinc/76/08/79/562760879.db2.gz HHORYSZRGCFXKS-HJUABUFYSA-N 0 3 558.416 3.136 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]3O5 ZINC000095553612 562760971 /nfs/dbraw/zinc/76/09/71/562760971.db2.gz FQGKTZIDXYOEDG-HJUABUFYSA-N 0 3 516.516 3.430 1 30 KGEFHN C=CCN1CCC23c4c5c(O)ccc4CC1C2(O)CCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C3O5 ZINC000095553612 562760970 /nfs/dbraw/zinc/76/09/70/562760970.db2.gz FQGKTZIDXYOEDG-HJUABUFYSA-N 0 3 516.516 3.430 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000095554677 562761354 /nfs/dbraw/zinc/76/13/54/562761354.db2.gz ZLHDSOVTSCMPOY-XGTKUTNFSA-N 0 3 572.443 3.439 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1ccc(I)cc1)[C@@H]3O5 ZINC000095555431 562761547 /nfs/dbraw/zinc/76/15/47/562761547.db2.gz ZISOIKOPLKBFRV-HJUABUFYSA-N 0 3 558.416 3.136 1 30 KGEFHN C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O ZINC000095556691 562761876 /nfs/dbraw/zinc/76/18/76/562761876.db2.gz IBFBTAMLGWTKQS-ZYWWQZICSA-N 0 3 580.734 3.263 1 30 KGEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](NC(=O)c1cccc(I)c1)[C@@H]3O5 ZINC000095557491 562762167 /nfs/dbraw/zinc/76/21/67/562762167.db2.gz OWOWCHRXILVEKL-FSTJURTJSA-N 0 3 558.416 3.136 1 30 KGEFHN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000095581290 562772122 /nfs/dbraw/zinc/77/21/22/562772122.db2.gz WHWOKCXFZWQNSB-SLQHSKKLSA-N 0 3 605.787 3.436 1 30 KGEFHN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095598849 562777546 /nfs/dbraw/zinc/77/75/46/562777546.db2.gz XWZWBCKKEWDAJF-MRJKTFCFSA-N 0 3 519.667 3.382 1 30 KGEFHN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095600040 562778581 /nfs/dbraw/zinc/77/85/81/562778581.db2.gz XWZWBCKKEWDAJF-UXWDXCIHSA-N 0 3 519.667 3.382 1 30 KGEFHN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095602715 562780181 /nfs/dbraw/zinc/78/01/81/562780181.db2.gz XWZWBCKKEWDAJF-IWHLBADBSA-N 0 3 519.667 3.382 1 30 KGEFHN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O ZINC000095604106 562780870 /nfs/dbraw/zinc/78/08/70/562780870.db2.gz XWZWBCKKEWDAJF-JWZKTCGFSA-N 0 3 519.667 3.382 1 30 KGEFHN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2C[C@H](N[C@H]2CO2)CC3)CC1)[C@H]1Cc2ccccc2CN1 ZINC000095607731 562783061 /nfs/dbraw/zinc/78/30/61/562783061.db2.gz FZQYMOOQPFQTJD-CSEBVFCESA-N 0 3 614.190 3.234 1 30 KGEFHN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2C[C@@H](N[C@H]2CO2)CC3)CC1)[C@H]1Cc2ccccc2CN1 ZINC000095607732 562783056 /nfs/dbraw/zinc/78/30/56/562783056.db2.gz FZQYMOOQPFQTJD-OSYKKCFESA-N 0 3 614.190 3.234 1 30 KGEFHN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCSCc3csc(NC(=N)N)n3)c2)C1=O ZINC000095607842 562783176 /nfs/dbraw/zinc/78/31/76/562783176.db2.gz DZXJXMVVPYPVPL-YTTGMZPUSA-N 0 3 740.916 3.498 1 30 KGEFHN Cc1cccc(NC(=O)N[C@H]2N=C(c3cccc(OCC(=O)NCCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095608746 562783702 /nfs/dbraw/zinc/78/37/02/562783702.db2.gz ZDIJKBDHDJOKNO-JGCGQSQUSA-N 0 3 756.915 3.253 1 30 KGEFHN Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OCC(=O)NCCC(=O)NCCSCc4csc(NC(=N)N)n4)c3)c3ccccc3N(C)C2=O)c1 ZINC000095608747 562783707 /nfs/dbraw/zinc/78/37/07/562783707.db2.gz ZDIJKBDHDJOKNO-YTTGMZPUSA-N 0 3 756.915 3.253 1 30 KGEFHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(NC(=O)C=Cc2cccc3ccccc23)n[n-]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000095608756 562783713 /nfs/dbraw/zinc/78/37/13/562783713.db2.gz UQDKBKZHPWRDND-FDPSPTRRSA-N 0 3 763.904 3.289 1 30 KGEFHN CCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176136 562792075 /nfs/dbraw/zinc/79/20/75/562792075.db2.gz KVDVZFUAJXOTTK-UHFFFAOYSA-N 0 3 557.605 3.191 1 30 KGEFHN O=C(NCC#Cc1ccc2ncc(NC3CCN(C4CC4)CC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176137 562792079 /nfs/dbraw/zinc/79/20/79/562792079.db2.gz YJIKLVKCLNJNBK-UHFFFAOYSA-N 0 3 569.616 3.333 1 30 KGEFHN CN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176144 562792107 /nfs/dbraw/zinc/79/21/07/562792107.db2.gz OJLWHDJSLGOOFI-UHFFFAOYSA-N 0 3 542.590 3.406 1 30 KGEFHN COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc3n2)CC1 ZINC000096176160 562792141 /nfs/dbraw/zinc/79/21/41/562792141.db2.gz KGMARAGBPYNBOL-UHFFFAOYSA-N 0 3 586.643 3.422 1 30 KGEFHN COCCN1CCC(Nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176180 562792157 /nfs/dbraw/zinc/79/21/57/562792157.db2.gz KHEIVHONAZBUSX-UHFFFAOYSA-N 0 3 586.643 3.422 1 30 KGEFHN CN(C)CCOc1ccnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21 ZINC000096176204 562792165 /nfs/dbraw/zinc/79/21/65/562792165.db2.gz HBCJLLWUCUHIEN-UHFFFAOYSA-N 0 3 516.548 3.445 1 30 KGEFHN CN1CCC(Oc2ccnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176217 562792182 /nfs/dbraw/zinc/79/21/82/562792182.db2.gz SGHKWMBFBXDKHJ-UHFFFAOYSA-N 0 3 543.574 3.373 1 30 KGEFHN CN1CCCN(c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)CC1 ZINC000096176286 562792294 /nfs/dbraw/zinc/79/22/94/562792294.db2.gz QMSSDBIPVASFMX-UHFFFAOYSA-N 0 3 542.590 3.041 1 30 KGEFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2 ZINC000096285021 562795400 /nfs/dbraw/zinc/79/54/00/562795400.db2.gz YDIPFRDEORVQAS-KCWXNJEJSA-N 0 3 564.646 3.465 1 30 KGEFHN CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc32)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C ZINC000096285515 562795825 /nfs/dbraw/zinc/79/58/25/562795825.db2.gz HIFDPWOYCPYURM-VFUKXHBFSA-N 0 3 513.598 3.101 1 30 KGEFHN CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C ZINC000100069193 562806552 /nfs/dbraw/zinc/80/65/52/562806552.db2.gz QVVKYQOIYUSEGU-VQHVLOKHSA-N 0 3 528.569 3.028 1 30 KGEFHN N#CC1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@H]2c2ccc(F)c(F)c2)CC1 ZINC000100844334 562808221 /nfs/dbraw/zinc/80/82/21/562808221.db2.gz YXGDGGYNHGGLOW-XMMPIXPASA-N 0 3 535.551 3.499 1 30 KGEFHN N#CC1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000100844338 562808211 /nfs/dbraw/zinc/80/82/11/562808211.db2.gz YXGDGGYNHGGLOW-DEOSSOPVSA-N 0 3 535.551 3.499 1 30 KGEFHN 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@]23CCN1C ZINC000103086081 562814233 /nfs/dbraw/zinc/81/42/33/562814233.db2.gz IFFVRIMNQFKHEG-DGQNHYTBSA-N 0 3 532.593 3.283 1 30 KGEFHN 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@]23CCN1C ZINC000103088752 562814281 /nfs/dbraw/zinc/81/42/81/562814281.db2.gz TXRPWHXBMQCADB-NJQSNWOVSA-N 0 3 562.619 3.292 1 30 KGEFHN 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@]23CCN1C ZINC000103089587 562814275 /nfs/dbraw/zinc/81/42/75/562814275.db2.gz TXRPWHXBMQCADB-UMHCOSGDSA-N 0 3 562.619 3.292 1 30 KGEFHN 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@]23CCN1C ZINC000103093806 562814303 /nfs/dbraw/zinc/81/43/03/562814303.db2.gz IFFVRIMNQFKHEG-QSKDNPADSA-N 0 3 532.593 3.283 1 30 KGEFHN CC[C@H](NC)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3cc(C#N)ccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000103250117 562820172 /nfs/dbraw/zinc/82/01/72/562820172.db2.gz XIVQNOQUXQCLEI-NSKQSPGJSA-N 0 3 612.775 3.203 1 30 KGEFHN CC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)N(C)CCN(C)C)n3)nc(N)c2C#N)cc1 ZINC000114895947 562828532 /nfs/dbraw/zinc/82/85/32/562828532.db2.gz WWDBSNBJXSXIDR-UHFFFAOYSA-N 0 3 532.674 3.196 1 30 KGEFHN CCOc1n[n+]2c([N-]C)nn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C ZINC000115449608 562828871 /nfs/dbraw/zinc/82/88/71/562828871.db2.gz CUWIORLZDRIFJO-UHFFFAOYSA-N 0 3 511.647 3.100 1 30 KGEFHN CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)N1CCC([NH2+]Cc2ccc(C#N)cc2)CC1 ZINC000141015869 562833461 /nfs/dbraw/zinc/83/34/61/562833461.db2.gz MYTIWRBFLOWQGL-AOYPEHQESA-N 0 3 525.694 3.214 1 30 KGEFHN COc1ccc(N2CCC[C@H]2C(=O)[N-]C(=[NH2+])NCc2cc(Cl)c(NC(=O)CN(C)C)c(Cl)c2)cc1 ZINC000142834590 562834348 /nfs/dbraw/zinc/83/43/48/562834348.db2.gz BHYMGGCQSHAYDO-FQEVSTJZSA-N 0 3 521.449 3.102 1 30 KGEFHN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148351567 562841139 /nfs/dbraw/zinc/84/11/39/562841139.db2.gz GVYUIVNHTUHZCL-UHFFFAOYSA-N 0 3 541.675 3.464 1 30 KGEFHN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000148734236 562841731 /nfs/dbraw/zinc/84/17/31/562841731.db2.gz NECBBSJEIAPKEO-UHFFFAOYSA-N 0 3 523.685 3.243 1 30 KGEFHN CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148873848 562841929 /nfs/dbraw/zinc/84/19/29/562841929.db2.gz WEJJSFQXOHGWBL-UHFFFAOYSA-N 0 3 527.648 3.074 1 30 KGEFHN CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148976338 562842058 /nfs/dbraw/zinc/84/20/58/562842058.db2.gz YZYXXXVDPPGXGW-UHFFFAOYSA-N 0 3 527.648 3.074 1 30 KGEFHN C[C@H]1CN(CC2CCOCC2)CCN1C(=O)N1Cc2c(NC(=O)c3cccc(C#N)c3)n[nH]c2C1(C)C ZINC000149327291 562842607 /nfs/dbraw/zinc/84/26/07/562842607.db2.gz BDROYNJJQUTJAO-SFHVURJKSA-N 0 3 505.623 3.137 1 30 KGEFHN 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3.065 1 30 KGEFHN CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(=C(C)NCc1cccc(CN3CCC(C)CC3)c1)C2=O ZINC000169310572 562854862 /nfs/dbraw/zinc/85/48/62/562854862.db2.gz KFYBGMYUCBXBBC-CGDBSRINSA-N 0 3 511.663 3.398 1 30 KGEFHN CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCC#N)[C@@H]1O)[C@@H]32 ZINC000169330652 562858715 /nfs/dbraw/zinc/85/87/15/562858715.db2.gz CPVXWCMHCIJUQZ-XQKSVPLYSA-N 0 3 807.005 3.277 1 30 KGEFHN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@]12C=CC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@@H]1N(CC1CC1)CC[C@@]532 ZINC000169371021 562864781 /nfs/dbraw/zinc/86/47/81/562864781.db2.gz ZJKCEVULTASPKD-XVKKPKLGSA-N 0 3 513.550 3.047 1 30 KGEFHN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH+](C5CCCCCC5)CC4)cc3)NC(=O)[N-]C1=O)C2 ZINC000169694531 562865370 /nfs/dbraw/zinc/86/53/70/562865370.db2.gz LKAXKNIZWUKZSQ-RYCFQHDISA-N 0 3 598.704 3.386 1 30 KGEFHN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH+](C5CCCCCC5)CC4)cc3)NC(=O)[N-]C1=O)C2 ZINC000169694532 562865389 /nfs/dbraw/zinc/86/53/89/562865389.db2.gz LKAXKNIZWUKZSQ-CYTLCNBWSA-N 0 3 598.704 3.386 1 30 KGEFHN N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1 ZINC000169705923 562869787 /nfs/dbraw/zinc/86/97/87/562869787.db2.gz YCJAZWGGWUWUMI-APWZRJJASA-N 0 3 708.916 3.034 1 30 KGEFHN C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ncc(Br)cc4F)CNC3)C2)c(Cl)c1)C(F)(F)F ZINC000169705936 562869842 /nfs/dbraw/zinc/86/98/42/562869842.db2.gz LLYFTZCFPMXLKO-NQYLQCIDSA-N 0 3 722.943 3.423 1 30 KGEFHN NC[C@@H](c1ccccc1)n1cccc(C(=O)NCC#Cc2ccc3ncc4ncn([C@@H]5CCOC5)c4c3c2)c1=O ZINC000169710272 562870548 /nfs/dbraw/zinc/87/05/48/562870548.db2.gz LMDUGIPSWWTMDP-LXFBAYGMSA-N 0 3 532.604 3.037 1 30 KGEFHN NC[C@@H](c1ccccc1)n1cccc(C(=O)NCC#Cc2ccc3ncc4ncn([C@H]5CCOC5)c4c3c2)c1=O ZINC000169710273 562870578 /nfs/dbraw/zinc/87/05/78/562870578.db2.gz LMDUGIPSWWTMDP-FIPFOOKPSA-N 0 3 532.604 3.037 1 30 KGEFHN COC(=O)N[C@@H]1CN(C2CCN(c3cc(C#N)cc(Nc4nc(NC5CC5)c5ncc(C#N)n5n4)c3Cl)CC2)C[C@@H]1C ZINC000169711912 562871146 /nfs/dbraw/zinc/87/11/46/562871146.db2.gz AHBPZUKPMFDUIP-KSFYIVLOSA-N 0 3 590.092 3.484 1 30 KGEFHN N#Cc1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CCN(C5CC(CO)(CO)C5)CC4)c3Cl)nn12 ZINC000169711926 562871163 /nfs/dbraw/zinc/87/11/63/562871163.db2.gz OGNVMYSSYUFMFO-UHFFFAOYSA-N 0 3 548.051 3.152 1 30 KGEFHN CC(C)[NH2+][C@@H]1CCc2ccc(OCC[N-]S(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1cccc(C#N)c1 ZINC000199681159 562873048 /nfs/dbraw/zinc/87/30/48/562873048.db2.gz VZZNWBUJBKFZOR-IZZNHLLZSA-N 0 3 507.660 3.288 1 30 KGEFHN CC(C)[NH2+][C@H]1CCc2ccc(OCC[N-]S(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1cccc(C#N)c1 ZINC000199681175 562873042 /nfs/dbraw/zinc/87/30/42/562873042.db2.gz VZZNWBUJBKFZOR-UIOOFZCWSA-N 0 3 507.660 3.288 1 30 KGEFHN CC(C)[NH2+][C@@H]1CCc2ccc(OCC[N-]S(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1cccc(C#N)c1 ZINC000199681188 562873024 /nfs/dbraw/zinc/87/30/24/562873024.db2.gz VZZNWBUJBKFZOR-CLJLJLNGSA-N 0 3 507.660 3.288 1 30 KGEFHN CC(C)[NH2+][C@H]1CCc2ccc(OCC[N-]S(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1cccc(C#N)c1 ZINC000199681201 562873033 /nfs/dbraw/zinc/87/30/33/562873033.db2.gz VZZNWBUJBKFZOR-FTJBHMTQSA-N 0 3 507.660 3.288 1 30 KGEFHN C#CCO[C@]1(C)CCN2C[C@@]34C[C@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000209370693 562876893 /nfs/dbraw/zinc/87/68/93/562876893.db2.gz IKPMZYSJPPAXEP-KYDWNHBBSA-N 0 3 531.653 3.454 1 30 KGEFHN C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)NC5CCN(CCCO)CC5)cn(C)c43)C[C@@H]2N1C(=O)NCc1ccccc1 ZINC000219716012 562878319 /nfs/dbraw/zinc/87/83/19/562878319.db2.gz YIYNUEAQYFZKKF-UWXQCODUSA-N 0 3 776.939 3.197 1 30 KGEFHN COc1cc(C#Cc2cn([C@H]3CCN(C(=O)/C=C/CN4CCCCC4)C3)c3ncnc(N)c23)cc(OC)c1 ZINC000222809833 562879956 /nfs/dbraw/zinc/87/99/56/562879956.db2.gz BBLDBGZRVMVCJD-YQTDCCHMSA-N 0 3 514.630 3.246 1 30 KGEFHN CC1CN([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222977159 562880001 /nfs/dbraw/zinc/88/00/01/562880001.db2.gz CWIWGDKSABCMGA-ALKREAHSSA-N 0 3 510.542 3.204 1 30 KGEFHN CC1CN([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(S(=O)(=O)C(F)(F)F)cc4)n3)[C@@H](C#N)C2)C1 ZINC000222977290 562880013 /nfs/dbraw/zinc/88/00/13/562880013.db2.gz CWIWGDKSABCMGA-OGWOLHLISA-N 0 3 510.542 3.204 1 30 KGEFHN N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1 ZINC000299834992 562886656 /nfs/dbraw/zinc/88/66/56/562886656.db2.gz UOIYSWHNHMSFFM-UHFFFAOYSA-N 0 3 569.647 3.464 1 30 KGEFHN O=C(N[O-])[C@@]1(S(=O)(=O)c2ccc(Oc3ccc(C(=O)N4CCCC4)cc3)cc2)CCC2(C1)CC[NH2+]CC2 ZINC000299856270 562891911 /nfs/dbraw/zinc/89/19/11/562891911.db2.gz CQORHEXIKLKTGU-HHHXNRCGSA-N 0 3 527.643 3.287 1 30 KGEFHN O=C(N[O-])[C@]1(S(=O)(=O)c2ccc(Oc3ccc(C(=O)N4CCCC4)cc3)cc2)CCC2(C1)CC[NH2+]CC2 ZINC000299856524 562891958 /nfs/dbraw/zinc/89/19/58/562891958.db2.gz CQORHEXIKLKTGU-MHZLTWQESA-N 0 3 527.643 3.287 1 30 KGEFHN N#C[N-][N+](=O)c1ccc(C(=O)NCCCCN=C(NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 ZINC000377578533 562895907 /nfs/dbraw/zinc/89/59/07/562895907.db2.gz GGDCBWOZVMQAHM-UHFFFAOYSA-O 0 3 560.683 3.064 1 30 KGEFHN COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCC3)c2)cc(C(=O)N=c2ccn(C)[nH]2)c1 ZINC000473120243 562899337 /nfs/dbraw/zinc/89/93/37/562899337.db2.gz CIKTYHYVXWGZSY-QFIPXVFZSA-N 0 3 502.615 3.382 1 30 KGEFHN CCCCCCCCCCC[C@H](O)CN(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 562908374 /nfs/dbraw/zinc/90/83/74/562908374.db2.gz LLDNZWVIUOOPNG-AUALTVSOSA-N 0 3 575.784 3.337 1 30 KGEFHN CCCCCCCCCCC[C@@H](O)CN(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 562908362 /nfs/dbraw/zinc/90/83/62/562908362.db2.gz LLDNZWVIUOOPNG-BTJAVPEDSA-N 0 3 575.784 3.337 1 30 KGEFHN CCCCCCCCCCC[C@H](O)CN(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 562908352 /nfs/dbraw/zinc/90/83/52/562908352.db2.gz LLDNZWVIUOOPNG-PLIRGFQCSA-N 0 3 575.784 3.337 1 30 KGEFHN CCCCCCCCCCC[C@@H](O)CN(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 562908313 /nfs/dbraw/zinc/90/83/13/562908313.db2.gz LLDNZWVIUOOPNG-SVWWGONSSA-N 0 3 575.784 3.337 1 30 KGEFHN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOC(=O)Nc1cc(CNCCS)nc(CNCCS)c1 ZINC000653833407 562914619 /nfs/dbraw/zinc/91/46/19/562914619.db2.gz LQPVVRAVKKEONY-GNKBHMEESA-N 0 3 641.930 3.071 1 30 KGEFHN CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1ccc(C#CCCCNC(=O)[C@@H](N)CCC(N)=O)c3ccccc13)c2SCCCO ZINC000653866635 562916248 /nfs/dbraw/zinc/91/62/48/562916248.db2.gz QEZLOEPRFAXEHQ-LJAQVGFWSA-N 0 3 644.842 3.450 1 30 KGEFHN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O ZINC000061922745 562703373 /nfs/dbraw/zinc/70/33/73/562703373.db2.gz RFKINOJAXDJBJC-BVFVYWQFSA-N 0 3 500.636 3.336 3 30 KGEFHN