smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nn2c(nc3c(c2N2CCNCC2)CCC3)c1S(=O)(=O)c1ccccc1 ZINC000001490472 132245984 /nfs/dbraw/zinc/24/59/84/132245984.db2.gz PPPVADQGCXVIIG-UHFFFAOYSA-N 0 3 429.571 2.182 1 0 IEAFHN COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004238662 132270969 /nfs/dbraw/zinc/27/09/69/132270969.db2.gz WHYFQDIXMXWQAD-UHFFFAOYSA-N 0 3 428.496 2.320 1 0 IEAFHN COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004238560 132271020 /nfs/dbraw/zinc/27/10/20/132271020.db2.gz LWTWOXFSTFQFHW-UHFFFAOYSA-N 0 3 446.486 2.459 1 0 IEAFHN COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000004238795 132271257 /nfs/dbraw/zinc/27/12/57/132271257.db2.gz IEXAOWFJARXMJM-UHFFFAOYSA-N 0 3 444.495 2.270 1 0 IEAFHN COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccs3)c2=O)cc1 ZINC000004239086 132271265 /nfs/dbraw/zinc/27/12/65/132271265.db2.gz HOIFXVRJAVYFEO-UHFFFAOYSA-N 0 3 434.525 2.382 1 0 IEAFHN COc1cccc(OC)c1CN1CCC2(CC[C@H](CNC(=O)c3ccn(C)n3)O2)CC1 ZINC000011979809 562980089 /nfs/dbraw/zinc/98/00/89/562980089.db2.gz DGKMRFBAFILIPQ-QGZVFWFLSA-N 0 3 428.533 2.381 1 0 IEAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1cccc(I)c1)N2C ZINC000013650644 562999125 /nfs/dbraw/zinc/99/91/25/562999125.db2.gz JVEGXDPSJZDCKL-LJISPDSOSA-N 0 3 429.254 2.472 1 0 IEAFHN COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1I)N2C ZINC000026272583 563030457 /nfs/dbraw/zinc/03/04/57/563030457.db2.gz AWVUKTXSKOZAJP-PUPMMZHASA-N 0 3 429.254 2.472 1 0 IEAFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@]2(C[C@@H]1CN1CCCC1)NC(=O)NC2=O ZINC000026280808 563030656 /nfs/dbraw/zinc/03/06/56/563030656.db2.gz GNJLINZLUYVCPA-VLIAUNLRSA-N 0 3 439.343 2.201 1 0 IEAFHN COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)N2C ZINC000026283903 563030721 /nfs/dbraw/zinc/03/07/21/563030721.db2.gz BRRFCLVJGYVEQO-XGUBFFRZSA-N 0 3 429.254 2.472 1 0 IEAFHN CC1CCN(S(=O)(=O)Nc2ccc(OCCNC[C@H](O)c3cccnc3)cc2)CC1 ZINC000026960392 563038232 /nfs/dbraw/zinc/03/82/32/563038232.db2.gz DXBKLWJCYMYTSZ-NRFANRHFSA-N 0 3 434.562 2.172 1 0 IEAFHN COc1ccccc1OC[C@@H](O)CN1CCC(NC(=O)NC(=O)c2ccccc2)CC1 ZINC000027983690 563048660 /nfs/dbraw/zinc/04/86/60/563048660.db2.gz ZUORURGDMCWMNG-IBGZPJMESA-N 0 3 427.501 2.039 1 0 IEAFHN COc1cccc(Nc2cc(N3CCC[C@H]3C(=O)NCCN3CCCCC3)nc(N)n2)c1 ZINC000039267541 563099074 /nfs/dbraw/zinc/09/90/74/563099074.db2.gz DKIGSYGXAFLZQM-IBGZPJMESA-N 0 3 439.564 2.382 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@H]4C=CC=C[C@@H]43)N2C1=O ZINC000040423638 563102697 /nfs/dbraw/zinc/10/26/97/563102697.db2.gz OIRIAMGQIQWDIM-YRCTWBNTSA-N 0 3 442.604 2.040 1 0 IEAFHN CCCC1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(OC)cc2)S(=O)(=O)N1C ZINC000040875997 563109424 /nfs/dbraw/zinc/10/94/24/563109424.db2.gz MVPOBHQSLZOJDK-JKSUJKDBSA-N 0 3 430.548 2.254 1 0 IEAFHN CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CNCCN(C)C)o1 ZINC000042887568 563115912 /nfs/dbraw/zinc/11/59/12/563115912.db2.gz XACGTPVRQGFTLN-UHFFFAOYSA-N 0 3 425.541 2.049 1 0 IEAFHN COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)c1 ZINC000045253239 563126826 /nfs/dbraw/zinc/12/68/26/563126826.db2.gz JPYLVESCYSATAT-YRNRMSPPSA-N 0 3 427.549 2.278 1 0 IEAFHN Nc1nc2c(cnn2CCN2CCN(c3ccccc3)CC2)c2nc(-c3ccco3)nn21 ZINC000052996755 563140914 /nfs/dbraw/zinc/14/09/14/563140914.db2.gz WFWHDQGOIJIVSG-UHFFFAOYSA-N 0 3 429.488 2.138 1 0 IEAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4ccco4)C3=O)[C@H]2C1=O ZINC000061921205 563149147 /nfs/dbraw/zinc/14/91/47/563149147.db2.gz NAILZRZHWBZBIO-DBYOASNMSA-N 0 3 437.496 2.115 3 0 IEAFHN C[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(-c4cccnc4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1 ZINC000095600338 563192553 /nfs/dbraw/zinc/19/25/53/563192553.db2.gz OLYMEMHCGHYHMA-DEPRQGDXSA-N 0 3 430.508 2.039 1 0 IEAFHN CCn1c2ccccc2c2cc(NC(=O)c3c(C)[nH]c(=O)nc3NCCNCCO)ccc21 ZINC000001647201 562923723 /nfs/dbraw/zinc/92/37/23/562923723.db2.gz RQISRSCLDMYDJA-UHFFFAOYSA-N 0 3 448.527 2.452 1 0 IEAFHN COCC[C@H]1C[C@H]2CN3CCc4c5ccccc5[nH]c4[C@](C(=O)OCCNC(C)=O)(C2)[C@H]13 ZINC000013522299 562991324 /nfs/dbraw/zinc/99/13/24/562991324.db2.gz PIPDTENSRZRDNA-GMMXXOHYSA-N 0 3 439.556 2.388 1 0 in-vivo IEAFHN C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)C1CCC([N-]S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000014963948 563016305 /nfs/dbraw/zinc/01/63/05/563016305.db2.gz SVLBSRKRCNGUMO-NHWLYOTESA-N 0 3 447.523 2.336 1 0 IEAFHN COc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4CCN(C)CC4)C3)sc2c1 ZINC000020113923 563023722 /nfs/dbraw/zinc/02/37/22/563023722.db2.gz FIOBDPCCLWNSCI-QGZVFWFLSA-N 0 3 431.606 2.275 3 0 IEAFHN CCCN1CCN(CC)C[C@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1 ZINC000036093091 563091133 /nfs/dbraw/zinc/09/11/33/563091133.db2.gz BCEOCKZGOJADNT-ZDUSSCGKSA-N 0 3 428.375 2.040 1 0 IEAFHN COc1cc(NCCCCCCN2CCN(C[C@H](O)CO)CC2)c2nccc(C)c2c1 ZINC000029561653 563082387 /nfs/dbraw/zinc/08/23/87/563082387.db2.gz RCWWOIHWGAYRIX-FQEVSTJZSA-N 0 3 430.593 2.495 1 0 IEAFHN CN(C)CCN1C(=O)CC[C@H](N2C(=O)C(c3ccccc3)=C(c3ccccc3)C2=O)C1=O ZINC000038398977 563097595 /nfs/dbraw/zinc/09/75/95/563097595.db2.gz AOPUCXJOQDSGGJ-IBGZPJMESA-N 0 3 431.492 2.045 1 0 IEAFHN COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](C)N)c1 ZINC000045253237 563126815 /nfs/dbraw/zinc/12/68/15/563126815.db2.gz JPYLVESCYSATAT-RZQQEMMASA-N 0 3 427.549 2.278 1 0 IEAFHN COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)[C@H]2CCCN2C(=O)[C@@H](C)N)c1 ZINC000045253233 563126834 /nfs/dbraw/zinc/12/68/34/563126834.db2.gz JPYLVESCYSATAT-JXXFODFXSA-N 0 3 427.549 2.278 1 0 IEAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O ZINC000061921225 563149216 /nfs/dbraw/zinc/14/92/16/563149216.db2.gz WJXNXZSBORNJQF-QTDDQOEGSA-N 0 3 434.540 2.160 3 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1)C1CCCCC1 ZINC000073200261 563170330 /nfs/dbraw/zinc/17/03/30/563170330.db2.gz KEUGSWCNZKGYBC-YYWHXJBOSA-N 0 3 428.577 2.080 1 0 IEAFHN O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)[C@H]2CN(C3CC3)CCN2)CC1 ZINC000084711116 563177399 /nfs/dbraw/zinc/17/73/99/563177399.db2.gz GZJSBOQLHKXVLJ-QGZVFWFLSA-N 0 3 426.348 2.106 1 0 IEAFHN Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(C)c(F)c2)[C@@H]2CCCCN2)sc1CCO ZINC000084756711 563179272 /nfs/dbraw/zinc/17/92/72/563179272.db2.gz ZSZHSTIYJZSNGF-FUHWJXTLSA-N 0 3 434.537 2.372 1 0 IEAFHN Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@H]2CCCCN2)sc1CCO ZINC000084758279 563179646 /nfs/dbraw/zinc/17/96/46/563179646.db2.gz JGZOKWRUKQVHKG-NVXWUHKLSA-N 0 3 438.500 2.203 1 0 IEAFHN Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@H]2CCCCN2)sc1CCO ZINC000084758275 563179681 /nfs/dbraw/zinc/17/96/81/563179681.db2.gz XKEULLFUOFIMBB-NVXWUHKLSA-N 0 3 438.500 2.203 1 0 IEAFHN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCO[C@@H]1CCCC[C@H]1C1CCCCC1 ZINC000095552888 563180866 /nfs/dbraw/zinc/18/08/66/563180866.db2.gz JLSBUFBFRHJMEC-KRQQGRSYSA-N 0 3 427.626 2.462 1 0 IEAFHN COC(=O)N1c2c(cccc2OC)[C@@]23[C@@H]4CN5CCC[C@@](CC[C@]12C(=O)OC)(CC4=O)[C@H]53 ZINC000095913677 291333748 /nfs/dbraw/zinc/33/37/48/291333748.db2.gz MSSNAZSJDGAHLN-RZWRTUBPSA-N 0 3 440.496 2.278 1 0 biogenic,in-vitro IEAFHN CN(C)CCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 ZINC000002457794 535887718 /nfs/dbraw/zinc/88/77/18/535887718.db2.gz GYUBCCLEUUXPBX-LJQANCHMSA-N 0 3 433.306 2.324 1 0 IEAFHN C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1 ZINC000011689472 562979149 /nfs/dbraw/zinc/97/91/49/562979149.db2.gz ZFZQVFBOAKOERI-WAWZGNHOSA-N 0 3 434.462 2.107 1 0 IEAFHN NCc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3cnc4ccccc4c3)C2=O)c1 ZINC000013588688 562996018 /nfs/dbraw/zinc/99/60/18/562996018.db2.gz YMGCWDKSDTVZTN-QFIPXVFZSA-N 0 3 445.523 2.443 1 0 IEAFHN CS(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026576389 563033710 /nfs/dbraw/zinc/03/37/10/563033710.db2.gz CIJCXBURILJTPF-UHFFFAOYSA-N 0 3 440.013 2.247 1 0 IEAFHN C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028642061 563060347 /nfs/dbraw/zinc/06/03/47/563060347.db2.gz SWNSKYBNGLYHJI-INIZCTEOSA-N 0 3 438.503 2.481 1 0 IEAFHN C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028641876 563060388 /nfs/dbraw/zinc/06/03/88/563060388.db2.gz AOLGZMJZRSLWPD-MRXNPFEDSA-N 0 3 438.503 2.481 1 0 IEAFHN C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028641878 563060399 /nfs/dbraw/zinc/06/03/99/563060399.db2.gz AOLGZMJZRSLWPD-INIZCTEOSA-N 0 3 438.503 2.481 1 0 IEAFHN OCCN(CCO)CCNc1c(Br)cccc1Nc1ncnc2ccncc21 ZINC000029133548 563076057 /nfs/dbraw/zinc/07/60/57/563076057.db2.gz RYYYBFUXSZRPRD-UHFFFAOYSA-N 0 3 447.337 2.229 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@@H]4C=CC=C[C@H]43)N2C1=O ZINC000040423641 563102674 /nfs/dbraw/zinc/10/26/74/563102674.db2.gz OIRIAMGQIQWDIM-ZXYIWLIBSA-N 0 3 442.604 2.040 1 0 IEAFHN CCCC1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(OC)cc2)S(=O)(=O)N1C ZINC000040876000 563109402 /nfs/dbraw/zinc/10/94/02/563109402.db2.gz MVPOBHQSLZOJDK-HOTGVXAUSA-N 0 3 430.548 2.254 1 0 IEAFHN N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cccc(F)c1)Cc1ccccc1F ZINC000043059530 563117534 /nfs/dbraw/zinc/11/75/34/563117534.db2.gz ONEPGPXDRVOIQT-MSOLQXFVSA-N 0 3 437.512 2.194 1 0 IEAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H]([NH3+])CC3)c1 ZINC000088260989 563180283 /nfs/dbraw/zinc/18/02/83/563180283.db2.gz NWPXTIFEDMNRLX-FCHUYYIVSA-N 0 3 440.569 2.377 1 0 IEAFHN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCO[C@@H]1CCCC[C@@H]1C1CCCCC1 ZINC000095552889 563180985 /nfs/dbraw/zinc/18/09/85/563180985.db2.gz JLSBUFBFRHJMEC-UNBXWCMQSA-N 0 3 427.626 2.462 1 0 IEAFHN CN1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)cn3)C[C@H]21 ZINC000095581541 563187710 /nfs/dbraw/zinc/18/77/10/563187710.db2.gz BDFAILCCIXZBGM-UFGBVDADSA-N 0 3 436.512 2.358 1 0 IEAFHN CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000013581536 562994691 /nfs/dbraw/zinc/99/46/91/562994691.db2.gz VWDMCRIMEONDMI-CMOCDZPBSA-N 0 3 448.567 2.268 1 0 IEAFHN C[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1 ZINC000013589353 562996388 /nfs/dbraw/zinc/99/63/88/562996388.db2.gz OBKMYAMPHHPHRG-OAHLLOKOSA-N 0 3 431.512 2.404 1 0 IEAFHN COCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 ZINC000013832113 563011376 /nfs/dbraw/zinc/01/13/76/563011376.db2.gz HCTKREBASUIYNT-INIZCTEOSA-N 0 3 428.360 2.318 1 0 IEAFHN CCOC(=O)Cn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O ZINC000014947697 563015477 /nfs/dbraw/zinc/01/54/77/563015477.db2.gz UUCBSLGSUBVGCV-OHEPNIRZSA-N 0 3 429.492 2.080 1 0 IEAFHN COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O ZINC000014958983 563015966 /nfs/dbraw/zinc/01/59/66/563015966.db2.gz SQHYXCMHFDMXDW-MJGOQNOKSA-N 0 3 429.492 2.107 1 0 IEAFHN C[C@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1 ZINC000014958909 563016011 /nfs/dbraw/zinc/01/60/11/563016011.db2.gz OZHVWSQMEOKMIE-ZVWUFJHRSA-N 0 3 425.373 2.279 1 0 IEAFHN CN(CCO)C(=O)COc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014966962 563016390 /nfs/dbraw/zinc/01/63/90/563016390.db2.gz OWKDQEAXSZCQFY-HNNXBMFYSA-N 0 3 443.363 2.163 1 0 IEAFHN COc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4CCN(C)CC4)C3)sc2c1 ZINC000020113926 563023751 /nfs/dbraw/zinc/02/37/51/563023751.db2.gz FIOBDPCCLWNSCI-KRWDZBQOSA-N 0 3 431.606 2.275 3 0 IEAFHN OCCN(CCO)CCNc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000021289131 563025351 /nfs/dbraw/zinc/02/53/51/563025351.db2.gz HESSFGACSQOVPK-UHFFFAOYSA-N 0 3 447.337 2.229 1 0 IEAFHN C[C@@H](c1ccccc1)N1CCN(C[C@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1 ZINC000026575676 563033643 /nfs/dbraw/zinc/03/36/43/563033643.db2.gz MHIUSEYWEDYHLF-FPOVZHCZSA-N 0 3 431.544 2.357 1 0 IEAFHN COc1ccc(NC(=O)NC2CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000027984155 563048646 /nfs/dbraw/zinc/04/86/46/563048646.db2.gz MFNXJAQBVWYFJU-SIKLNZKXSA-N 0 3 427.501 2.482 1 0 IEAFHN COc1ccc(NC(=O)NC2CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000027984144 563048650 /nfs/dbraw/zinc/04/86/50/563048650.db2.gz MFNXJAQBVWYFJU-UGKGYDQZSA-N 0 3 427.501 2.482 1 0 IEAFHN C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028642059 563060358 /nfs/dbraw/zinc/06/03/58/563060358.db2.gz SWNSKYBNGLYHJI-MRXNPFEDSA-N 0 3 438.503 2.481 1 0 IEAFHN Cc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000028952310 563069758 /nfs/dbraw/zinc/06/97/58/563069758.db2.gz KNRXZXWLFHXTFX-IBGZPJMESA-N 0 3 437.462 2.319 1 0 IEAFHN CCCn1c2[nH]c(C3CCC(C(=O)N(C)CCN(C)C)CC3)nc2c(=O)n(CCC)c1=O ZINC000029556174 563082118 /nfs/dbraw/zinc/08/21/18/563082118.db2.gz VADKLJKKGYYWKJ-UHFFFAOYSA-N 0 3 446.596 2.000 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@H]4C=CC=C[C@H]43)N2C1=O ZINC000040423640 563102731 /nfs/dbraw/zinc/10/27/31/563102731.db2.gz OIRIAMGQIQWDIM-NWDASVTGSA-N 0 3 442.604 2.040 1 0 IEAFHN Cc1nc2nc(C(=O)N3CCNC(=O)C3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000043130800 563119065 /nfs/dbraw/zinc/11/90/65/563119065.db2.gz KRTKHGSZOGTURQ-UHFFFAOYSA-N 0 3 433.299 2.042 1 0 IEAFHN CCN1CCC[C@H](OC(=O)C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1 ZINC000045187723 563123000 /nfs/dbraw/zinc/12/30/00/563123000.db2.gz OBQRSLPLKVZJPU-KRWDZBQOSA-N 0 3 427.453 2.407 1 0 IEAFHN CC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(=O)N4CCCC4)cn3)CC2)CC1 ZINC000045201246 563124741 /nfs/dbraw/zinc/12/47/41/563124741.db2.gz ALEIBKZXTZXVPL-UHFFFAOYSA-N 0 3 427.593 2.477 1 0 IEAFHN NS(=O)(=O)c1ccc(-c2ccc3c(n[nH]c3-c3ccc(N4CCNCC4)cc3)n2)cc1 ZINC000073129479 563168651 /nfs/dbraw/zinc/16/86/51/563168651.db2.gz SDMQGXJEZCHCAT-UHFFFAOYSA-N 0 3 434.525 2.349 1 0 IEAFHN CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000084725738 563178121 /nfs/dbraw/zinc/17/81/21/563178121.db2.gz OOGWCCRYNCAIBK-QGZVFWFLSA-N 0 3 428.364 2.352 1 0 IEAFHN COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2S(=O)(=O)c1ccccc1 ZINC000084740267 563179034 /nfs/dbraw/zinc/17/90/34/563179034.db2.gz LNGVUDAQQDEGKT-UHFFFAOYSA-N 0 3 429.542 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563179531 /nfs/dbraw/zinc/17/95/31/563179531.db2.gz FYJFOVBOYOJLHL-SJLPKXTDSA-N 0 3 430.530 2.085 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CCO)s2)[C@@H]2CCCCN2)cc1 ZINC000084758281 563179697 /nfs/dbraw/zinc/17/96/97/563179697.db2.gz AYTORLKNNKQBPO-PKOBYXMFSA-N 0 3 444.557 2.127 1 0 IEAFHN CCOc1nc2c(nc(N3CCNCC3)nc2N2CCCC2)nc1NCc1ccccc1 ZINC000006041283 132275716 /nfs/dbraw/zinc/27/57/16/132275716.db2.gz ZCSMHNVGDNUTNN-UHFFFAOYSA-N 0 3 434.548 2.440 1 0 IEAFHN CN(C)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 ZINC000002457792 535887832 /nfs/dbraw/zinc/88/78/32/535887832.db2.gz GYUBCCLEUUXPBX-IBGZPJMESA-N 0 3 433.306 2.324 1 0 IEAFHN CCCn1c(-c2ccc(F)cc2)nc2c1nc(C)nc2NCCCN(CCO)CCO ZINC000007991791 562948685 /nfs/dbraw/zinc/94/86/85/562948685.db2.gz MZKIWKUHKWFRIG-UHFFFAOYSA-N 0 3 430.528 2.439 1 0 IEAFHN COc1cccc2c1C[C@@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)C1=O ZINC000013762217 563005390 /nfs/dbraw/zinc/00/53/90/563005390.db2.gz BIEACPWHNAUZTR-MJGRMWDMSA-N 0 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C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21 ZINC000028902325 563069092 /nfs/dbraw/zinc/06/90/92/563069092.db2.gz QWFFPYQWUWLDBV-LLVKDONJSA-N 0 3 440.529 2.015 1 0 IEAFHN CN(C)CCN1C(=O)CC[C@@H](N2C(=O)C(c3ccccc3)=C(c3ccccc3)C2=O)C1=O ZINC000038398978 563097611 /nfs/dbraw/zinc/09/76/11/563097611.db2.gz AOPUCXJOQDSGGJ-LJQANCHMSA-N 0 3 431.492 2.045 1 0 IEAFHN COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCCN3)c(Br)cc1Br ZINC000039182004 563098831 /nfs/dbraw/zinc/09/88/31/563098831.db2.gz ZNKJMNWJZBGNNZ-GUTXKFCHSA-N 0 3 434.128 2.216 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O ZINC000040420262 563102095 /nfs/dbraw/zinc/10/20/95/563102095.db2.gz IPIIAWQBJWTGKF-CPNAEOBWSA-N 0 3 440.588 2.207 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@H]4C=CC=C[C@@H]34)N2C1=O ZINC000040937905 563113091 /nfs/dbraw/zinc/11/30/91/563113091.db2.gz OIRIAMGQIQWDIM-XITVERIXSA-N 0 3 442.604 2.040 1 0 IEAFHN [NH3+][C@@H](CC(=O)N1CCC[C@H]1C[N-]S(=O)(=O)c1ccccc1F)Cc1ccccc1F ZINC000043019610 563117107 /nfs/dbraw/zinc/11/71/07/563117107.db2.gz YRKHOTYVDVUVDA-SJORKVTESA-N 0 3 437.512 2.194 1 0 IEAFHN CCN1CCC[C@@H](OC(=O)C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1 ZINC000045187726 563123003 /nfs/dbraw/zinc/12/30/03/563123003.db2.gz OBQRSLPLKVZJPU-QGZVFWFLSA-N 0 3 427.453 2.407 1 0 IEAFHN CCN1CCC[C@H]1COC(=O)C(O)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 ZINC000045188282 563123099 /nfs/dbraw/zinc/12/30/99/563123099.db2.gz GBMGEZIIPBBCLA-KRWDZBQOSA-N 0 3 427.453 2.407 1 0 IEAFHN NC(=O)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000058592199 563145610 /nfs/dbraw/zinc/14/56/10/563145610.db2.gz PWLXRAWDJFFABG-HSZRJFAPSA-N 0 3 445.571 2.470 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccc(C)nc21)C(C)C ZINC000064653765 563156604 /nfs/dbraw/zinc/15/66/04/563156604.db2.gz WBBFOBIZJXHHPQ-VDGAXYAQSA-N 0 3 439.560 2.221 1 0 IEAFHN CN(CCOCCC[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)CCc1ccccc1 ZINC000072176384 563165679 /nfs/dbraw/zinc/16/56/79/563165679.db2.gz AJVZNDDUZGAVJT-FQEVSTJZSA-N 0 3 445.585 2.499 1 0 IEAFHN Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)CCc3n[nH]c(=O)n3-4)CC2)cc1 ZINC000084707370 563176970 /nfs/dbraw/zinc/17/69/70/563176970.db2.gz OMQCIKIPVIXFBN-UHFFFAOYSA-N 0 3 446.555 2.114 1 0 IEAFHN N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F ZINC000084712309 563177573 /nfs/dbraw/zinc/17/75/73/563177573.db2.gz LYEAZYRBSQPWTL-CQSZACIVSA-N 0 3 440.853 2.397 1 0 IEAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H]([NH3+])CC3)c1 ZINC000088260990 563180318 /nfs/dbraw/zinc/18/03/18/563180318.db2.gz NWPXTIFEDMNRLX-FGZHOGPDSA-N 0 3 440.569 2.377 1 0 IEAFHN C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(C(F)(F)F)cc4)CC3)c21 ZINC000095573985 563185260 /nfs/dbraw/zinc/18/52/60/563185260.db2.gz HRAHACAUFMCZSB-KBRIMQKVSA-N 0 3 449.477 2.427 1 0 IEAFHN COc1ccc2c(c1)[nH]c1c2C2(CN(CC3CCCC3)C2)CN(C(=O)CN(C)C)[C@@H]1CO ZINC000095666714 563194361 /nfs/dbraw/zinc/19/43/61/563194361.db2.gz APSMZKJGTNQCRH-OAQYLSRUSA-N 0 3 440.588 2.357 1 0 IEAFHN N[C@@H](Cc1ccccc1)C(=O)N1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1 ZINC000013824536 563010410 /nfs/dbraw/zinc/01/04/10/563010410.db2.gz NPDXWHHLLNTIIB-SFHVURJKSA-N 0 3 432.459 2.091 1 0 IEAFHN COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1 ZINC000013863017 563013211 /nfs/dbraw/zinc/01/32/11/563013211.db2.gz JARQYZBFRPHGBC-XJKSGUPXSA-N 0 3 427.526 2.430 1 0 IEAFHN C[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000014958883 563016020 /nfs/dbraw/zinc/01/60/20/563016020.db2.gz KFCSCQRZZXYLCW-ZYHUDNBSSA-N 0 3 425.373 2.376 1 0 IEAFHN CN(CCO)C(=O)COc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966958 563016404 /nfs/dbraw/zinc/01/64/04/563016404.db2.gz OWKDQEAXSZCQFY-OAHLLOKOSA-N 0 3 443.363 2.163 1 0 IEAFHN C/C(c1cc(CNC(=O)C2CCN(C)CC2)c[nH]1)=C1\c2cc(NC(N)=O)ccc2NC1=O ZINC000014962747 563016299 /nfs/dbraw/zinc/01/62/99/563016299.db2.gz ANTIKNNFTURTLK-MOSHPQCFSA-N 0 3 436.516 2.346 1 0 IEAFHN CCC(=O)Nc1ccc(OC[C@@H](O)CNCCNC(=O)Cc2ccccc2)c(CC)c1 ZINC000027103360 563039779 /nfs/dbraw/zinc/03/97/79/563039779.db2.gz REAQPIGXXKACNK-NRFANRHFSA-N 0 3 427.545 2.286 1 0 IEAFHN CCN(CC)CCN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027871009 563047630 /nfs/dbraw/zinc/04/76/30/563047630.db2.gz PKMKXPOSZLANSK-UHFFFAOYSA-N 0 3 444.963 2.321 1 0 IEAFHN COc1ccccc1OC[C@@H](O)CN1CCC(NC(=O)NC(=O)c2ccc(F)cc2)CC1 ZINC000027983737 563048642 /nfs/dbraw/zinc/04/86/42/563048642.db2.gz HTTWPSWLOHYHAA-IBGZPJMESA-N 0 3 445.491 2.178 1 0 IEAFHN O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642096 563060561 /nfs/dbraw/zinc/06/05/61/563060561.db2.gz DTYWDKQXJICAEB-UHFFFAOYSA-N 0 3 426.904 2.217 1 0 IEAFHN C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncc(C(=O)NCCN(C)C)s4)cc3c21 ZINC000028902431 563069078 /nfs/dbraw/zinc/06/90/78/563069078.db2.gz CTXBCAFOAPKNCW-NSHDSACASA-N 0 3 440.529 2.015 1 0 IEAFHN Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@@H]2CCCCN2)sc1CCO ZINC000084758274 563179566 /nfs/dbraw/zinc/17/95/66/563179566.db2.gz XKEULLFUOFIMBB-RDJZCZTQSA-N 0 3 438.500 2.203 1 0 IEAFHN COc1cc2c(c3c1OCO3)-c1c3c(c(OC)cc1C(=O)N(CCN(C)C)C2)OCO3 ZINC000084758416 563179702 /nfs/dbraw/zinc/17/97/02/563179702.db2.gz XMOMHNZBJPPTKK-UHFFFAOYSA-N 0 3 428.441 2.346 1 0 IEAFHN CNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OCO ZINC000085626698 291333314 /nfs/dbraw/zinc/33/33/14/291333314.db2.gz ITKMASJPSFWKLD-LJQANCHMSA-N 0 3 433.501 2.171 1 0 biogenic,in-vitro IEAFHN COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004238680 132271288 /nfs/dbraw/zinc/27/12/88/132271288.db2.gz VORMSOCEUSVILQ-UHFFFAOYSA-N 0 3 434.525 2.382 1 0 aggregator IEAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)N2C ZINC000013606125 562997292 /nfs/dbraw/zinc/99/72/92/562997292.db2.gz BRRFCLVJGYVEQO-LJISPDSOSA-N 0 3 429.254 2.472 1 0 IEAFHN Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cn1 ZINC000026252261 563030057 /nfs/dbraw/zinc/03/00/57/563030057.db2.gz XIEQQRICTMMFEK-IBGZPJMESA-N 0 3 442.541 2.037 1 0 IEAFHN Cc1ccccc1OC[C@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000027100075 563039547 /nfs/dbraw/zinc/03/95/47/563039547.db2.gz MKSAJBJQAOHVDL-FXAWDEMLSA-N 0 3 438.528 2.213 1 0 IEAFHN COc1ccc(NC(=O)NC2CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000027984137 563048656 /nfs/dbraw/zinc/04/86/56/563048656.db2.gz MFNXJAQBVWYFJU-KNQAVFIVSA-N 0 3 427.501 2.482 1 0 IEAFHN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1 ZINC000028563735 563057703 /nfs/dbraw/zinc/05/77/03/563057703.db2.gz YRUPPMIFHJOEEH-JTHBVZDNSA-N 0 3 431.540 2.219 1 0 IEAFHN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1cnc[nH]1)C(c1ccccc1)c1ccccc1 ZINC000028563735 563057704 /nfs/dbraw/zinc/05/77/04/563057704.db2.gz YRUPPMIFHJOEEH-JTHBVZDNSA-N 0 3 431.540 2.219 1 0 IEAFHN O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CCCN(Cc2ccccc2)CC1 ZINC000028705193 563062017 /nfs/dbraw/zinc/06/20/17/563062017.db2.gz ZBWWFYSISOZAKY-UHFFFAOYSA-N 0 3 438.553 2.248 1 0 IEAFHN CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(Cc3cc(F)ccc3O2)CC1 ZINC000034207347 563085770 /nfs/dbraw/zinc/08/57/70/563085770.db2.gz KZJPBYOFBQXPKM-SFHVURJKSA-N 0 3 430.476 2.100 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@@H]4C=CC=C[C@@H]43)N2C1=O ZINC000040937902 563113020 /nfs/dbraw/zinc/11/30/20/563113020.db2.gz OIRIAMGQIQWDIM-GDLCRWSOSA-N 0 3 442.604 2.040 1 0 IEAFHN CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21 ZINC000059201485 563146307 /nfs/dbraw/zinc/14/63/07/563146307.db2.gz UZKQKLOUKVAGDI-NXQKYAITSA-N 0 3 442.604 2.310 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1)C(C)C ZINC000064481159 563153673 /nfs/dbraw/zinc/15/36/73/563153673.db2.gz XEZCUQUBJIJZQY-WFXMLNOXSA-N 0 3 438.572 2.146 1 0 IEAFHN CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc43)n2)CCNCC1 ZINC000095581215 563187588 /nfs/dbraw/zinc/18/75/88/563187588.db2.gz OEVJSSULLRZFHY-UHFFFAOYSA-N 0 3 441.557 2.085 1 0 IEAFHN COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1 ZINC000004238407 536550402 /nfs/dbraw/zinc/55/04/02/536550402.db2.gz NIEWTRQFBSMIBF-UHFFFAOYSA-N 0 3 442.523 2.379 1 0 IEAFHN CCCC[N@H+](C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1[O-] ZINC000008602323 562955775 /nfs/dbraw/zinc/95/57/75/562955775.db2.gz QPTVLSNPBCHWAG-UHFFFAOYSA-N 0 3 436.578 2.433 3 0 IEAFHN CCCC[N@@H+](C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1[O-] ZINC000008602323 562955778 /nfs/dbraw/zinc/95/57/78/562955778.db2.gz QPTVLSNPBCHWAG-UHFFFAOYSA-N 0 3 436.578 2.433 3 0 IEAFHN CS(=O)(=O)c1ccc(CCN2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)cc1 ZINC000014958807 563015984 /nfs/dbraw/zinc/01/59/84/563015984.db2.gz JCQUUJJIHVDGMV-BEFAXECRSA-N 0 3 426.460 2.393 1 0 IEAFHN NC(N)=NOCCCOc1cc(Cl)cc(C(=O)N(CCN2CCCC2)CC2CC2)c1 ZINC000027193969 563040458 /nfs/dbraw/zinc/04/04/58/563040458.db2.gz FOJAPCLPOYMDKK-UHFFFAOYSA-N 0 3 437.972 2.472 1 0 IEAFHN CCCN1CCN(CC)C[C@@H](NC(=O)c2cc(Br)c(NC)nc2OC)C1 ZINC000027843456 563047162 /nfs/dbraw/zinc/04/71/62/563047162.db2.gz BCEOCKZGOJADNT-CYBMUJFWSA-N 0 3 428.375 2.040 1 0 IEAFHN Nc1nc2c(ncn2CCN2CCN(c3ccccc3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877483 563067634 /nfs/dbraw/zinc/06/76/34/563067634.db2.gz QHNCBTPYZDQNIK-UHFFFAOYSA-N 0 3 429.488 2.138 1 0 IEAFHN C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21 ZINC000028902330 563069090 /nfs/dbraw/zinc/06/90/90/563069090.db2.gz QWFFPYQWUWLDBV-NSHDSACASA-N 0 3 440.529 2.015 1 0 in-vivo IEAFHN CN(C)CCNc1c(=O)c(=O)c1NCC=CCOc1csc(CN2CCCCC2)c1 ZINC000029479169 563081028 /nfs/dbraw/zinc/08/10/28/563081028.db2.gz XYRKQYMFQUKYDV-KDKAKKDESA-N 0 3 432.590 2.019 1 0 IEAFHN COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921220 563149228 /nfs/dbraw/zinc/14/92/28/563149228.db2.gz IAPTWBIHQOSNHB-QTDDQOEGSA-N 0 3 433.508 2.132 3 0 IEAFHN Nn1c(=O)c2c(nc1CCCCN1CCN(c3ccc4cc(O)ccc4n3)CC1)CCCC2 ZINC000064448337 563153413 /nfs/dbraw/zinc/15/34/13/563153413.db2.gz QCJPMOOSRAYGGE-UHFFFAOYSA-N 0 3 448.571 2.235 1 0 IEAFHN CCN1CCC[C@H]1CNC(=O)c1c(OC)c(O)cc(I)c1OC ZINC000064448783 563153492 /nfs/dbraw/zinc/15/34/92/563153492.db2.gz VVMAWHYBPARZHV-JTQLQIEISA-N 0 3 434.274 2.228 1 0 IEAFHN Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(C)c(F)c2)[C@H]2CCCCN2)sc1CCO ZINC000084756718 563179274 /nfs/dbraw/zinc/17/92/74/563179274.db2.gz ZSZHSTIYJZSNGF-AEFFLSMTSA-N 0 3 434.537 2.372 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)cc1 ZINC000084757971 563179563 /nfs/dbraw/zinc/17/95/63/563179563.db2.gz FYJFOVBOYOJLHL-WMZOPIPTSA-N 0 3 430.530 2.085 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CCO)s2)[C@@H]2CCCCN2)cc1 ZINC000084758282 563179617 /nfs/dbraw/zinc/17/96/17/563179617.db2.gz AYTORLKNNKQBPO-HKUYNNGSSA-N 0 3 444.557 2.127 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CCO)s2)[C@H]2CCCCN2)cc1 ZINC000084758284 563179657 /nfs/dbraw/zinc/17/96/57/563179657.db2.gz AYTORLKNNKQBPO-MJGOQNOKSA-N 0 3 444.557 2.127 1 0 IEAFHN O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 ZINC000004238935 132271245 /nfs/dbraw/zinc/27/12/45/132271245.db2.gz NNPIIUSCCIWRAP-UHFFFAOYSA-N 0 3 432.553 2.491 1 0 aggregator IEAFHN O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccc4[nH]c(CO)cc4c3O1)CC2 ZINC000013726419 563001431 /nfs/dbraw/zinc/00/14/31/563001431.db2.gz UWNQTNJQOXIWHF-IBGZPJMESA-N 0 3 448.523 2.229 1 0 IEAFHN COc1cccc2c1C[C@]1(C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)C1=O ZINC000013762215 563005358 /nfs/dbraw/zinc/00/53/58/563005358.db2.gz BIEACPWHNAUZTR-MMHGRWJNSA-N 0 3 433.504 2.149 1 0 IEAFHN COCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 ZINC000013832114 563011347 /nfs/dbraw/zinc/01/13/47/563011347.db2.gz HCTKREBASUIYNT-MRXNPFEDSA-N 0 3 428.360 2.318 1 0 IEAFHN O=C1[C@@H]([N-]S(=O)(=O)c2ccc(-c3ccccn3)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025986681 563028067 /nfs/dbraw/zinc/02/80/67/563028067.db2.gz CFYDWDBWRWHTQP-KRWDZBQOSA-N 0 3 443.554 2.196 1 0 IEAFHN Cc1ccccc1OC[C@@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 ZINC000027100082 563039530 /nfs/dbraw/zinc/03/95/30/563039530.db2.gz MKSAJBJQAOHVDL-XLIONFOSSA-N 0 3 438.528 2.213 1 0 IEAFHN Cc1c(Cl)nc(NCc2ccccc2N)c(=O)n1CC(=O)Nc1cccc(CN)c1 ZINC000028380701 563054075 /nfs/dbraw/zinc/05/40/75/563054075.db2.gz DEYLPDQBSSPBGV-UHFFFAOYSA-N 0 3 426.908 2.497 1 0 IEAFHN COc1ccc2c(c1)CCN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000034047832 563085456 /nfs/dbraw/zinc/08/54/56/563085456.db2.gz BVHMBGRGSSKLPD-UHFFFAOYSA-N 0 3 444.499 2.426 1 0 IEAFHN CCNc1nc2c(c(=O)n(C)c(=O)n2C)c(-c2cc(F)ccc2Br)c1CN ZINC000035902137 563090346 /nfs/dbraw/zinc/09/03/46/563090346.db2.gz PXXXJKLIYAELBV-UHFFFAOYSA-N 0 3 436.285 2.091 1 0 IEAFHN O[C@H]1CN(C/C=C/I)CC[C@H]1N1CCN(c2ccccc2)CC1 ZINC000040564682 563104683 /nfs/dbraw/zinc/10/46/83/563104683.db2.gz QDZXXVVYAHDLFU-PGHYUYILSA-N 0 3 427.330 2.193 1 0 IEAFHN N=C1NC(N)=NC2(CCCCC2)N1OCCCCCCN1C(=O)c2ccccc2C1=O ZINC000045324564 563130917 /nfs/dbraw/zinc/13/09/17/563130917.db2.gz MQUBOQDNXIMZSS-UHFFFAOYSA-N 0 3 426.521 2.380 1 0 IEAFHN CC(C)(CNC(=O)C1(N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 ZINC000064559046 563155882 /nfs/dbraw/zinc/15/58/82/563155882.db2.gz KOHZRWIKCYLVRW-UHFFFAOYSA-N 0 3 444.532 2.415 1 0 IEAFHN N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F ZINC000066066300 563157122 /nfs/dbraw/zinc/15/71/22/563157122.db2.gz WNARSKYZQJFIEA-BFUOFWGJSA-N 0 3 427.448 2.175 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1)C1CCCCC1 ZINC000082152391 563173371 /nfs/dbraw/zinc/17/33/71/563173371.db2.gz RDFCFNNDGHAMHX-YYWHXJBOSA-N 0 3 444.576 2.187 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(C(=O)Cc2ccccc2)C1)C1CCCCC1 ZINC000082157335 563173759 /nfs/dbraw/zinc/17/37/59/563173759.db2.gz LOYZMWUPYFKNEM-HARLFGEKSA-N 0 3 442.604 2.009 1 0 IEAFHN Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(C)c(F)c2)[C@@H]2CCCCN2)sc1CCO ZINC000084756713 563179291 /nfs/dbraw/zinc/17/92/91/563179291.db2.gz ZSZHSTIYJZSNGF-WMZOPIPTSA-N 0 3 434.537 2.372 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@H](c2nc(C)c(CO)s2)[C@H]2CCCCN2)cc1 ZINC000084757975 563179527 /nfs/dbraw/zinc/17/95/27/563179527.db2.gz FYJFOVBOYOJLHL-AEFFLSMTSA-N 0 3 430.530 2.085 1 0 IEAFHN CC(=O)c1ccc(NC(=O)C(=O)N[C@@H](c2nc(C)c(CO)s2)[C@@H]2CCCCN2)cc1 ZINC000084757970 563179572 /nfs/dbraw/zinc/17/95/72/563179572.db2.gz FYJFOVBOYOJLHL-FUHWJXTLSA-N 0 3 430.530 2.085 1 0 IEAFHN Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H]([NH3+])CC3)c1 ZINC000088260992 563180289 /nfs/dbraw/zinc/18/02/89/563180289.db2.gz NWPXTIFEDMNRLX-YADHBBJMSA-N 0 3 440.569 2.377 1 0 IEAFHN COCc1nc2c([nH]1)c(OC)cc(-c1nc3nc(N4CCN(C)CC4)ccc3[nH]1)c2OC ZINC000001658431 562924122 /nfs/dbraw/zinc/92/41/22/562924122.db2.gz OZPDECQZCLFBJQ-UHFFFAOYSA-N 0 3 437.504 2.417 1 0 IEAFHN COC(=O)[C@@H](C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013730984 563001802 /nfs/dbraw/zinc/00/18/02/563001802.db2.gz YZZFUHJSMKNVJW-XYYCKYIDSA-N 0 3 441.524 2.008 1 0 IEAFHN O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)CCN1CCNc1ccncc1 ZINC000025986516 563028082 /nfs/dbraw/zinc/02/80/82/563028082.db2.gz WQUMQKDHQHWSSX-KRWDZBQOSA-N 0 3 443.554 2.196 1 0 IEAFHN COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1cccc(I)c1)N2C ZINC000026272589 563030452 /nfs/dbraw/zinc/03/04/52/563030452.db2.gz JVEGXDPSJZDCKL-XGUBFFRZSA-N 0 3 429.254 2.472 1 0 IEAFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@]2(C[C@H]1CN1CCCC1)NC(=O)NC2=O ZINC000026284702 563030730 /nfs/dbraw/zinc/03/07/30/563030730.db2.gz GNJLINZLUYVCPA-XOBRGWDASA-N 0 3 439.343 2.201 1 0 IEAFHN C[C@H](c1ccccc1)N1CCN(C[C@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1 ZINC000026575675 563033615 /nfs/dbraw/zinc/03/36/15/563033615.db2.gz MHIUSEYWEDYHLF-CTNGQTDRSA-N 0 3 431.544 2.357 1 0 IEAFHN C[C@H](c1ccccc1)N1CCN(C[C@@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1 ZINC000026575673 563033656 /nfs/dbraw/zinc/03/36/56/563033656.db2.gz MHIUSEYWEDYHLF-TZIWHRDSSA-N 0 3 431.544 2.357 1 0 IEAFHN C[C@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028641882 563060363 /nfs/dbraw/zinc/06/03/63/563060363.db2.gz YYGJCDKLQNQFNV-INIZCTEOSA-N 0 3 438.503 2.481 1 0 IEAFHN COCCOc1nc2c(nc(NCCN3CCCCC3)n2Cc2ccccc2)c(N)n1 ZINC000040567180 563105071 /nfs/dbraw/zinc/10/50/71/563105071.db2.gz IKXWXXPHLVYQDN-UHFFFAOYSA-N 0 3 425.537 2.380 1 0 IEAFHN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000061948294 563151570 /nfs/dbraw/zinc/15/15/70/563151570.db2.gz PPTOEGBKCBKFEQ-RZQQEMMASA-N 0 3 426.517 2.116 3 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)nc2ccccc21)C(C)C ZINC000064573861 563156452 /nfs/dbraw/zinc/15/64/52/563156452.db2.gz ANLBXRHYLFQYEM-NDXORKPFSA-N 0 3 439.560 2.221 1 0 IEAFHN N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccoc1)Cc1cc(F)c(F)cc1F ZINC000066066301 563157120 /nfs/dbraw/zinc/15/71/20/563157120.db2.gz WNARSKYZQJFIEA-YJYMSZOUSA-N 0 3 427.448 2.175 1 0 IEAFHN Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)cc2F)[C@H]2CCCCN2)sc1CCO ZINC000084758276 563179650 /nfs/dbraw/zinc/17/96/50/563179650.db2.gz XKEULLFUOFIMBB-WBVHZDCISA-N 0 3 438.500 2.203 1 0 IEAFHN Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)[C@H]2CCCCN2)sc1CCO ZINC000084758280 563179677 /nfs/dbraw/zinc/17/96/77/563179677.db2.gz JGZOKWRUKQVHKG-WBVHZDCISA-N 0 3 438.500 2.203 1 0 IEAFHN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCO[C@H]1CCCC[C@@H]1C1CCCCC1 ZINC000095552887 563180855 /nfs/dbraw/zinc/18/08/55/563180855.db2.gz JLSBUFBFRHJMEC-GDHSQPOBSA-N 0 3 427.626 2.462 1 0 IEAFHN COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000004238292 132271041 /nfs/dbraw/zinc/27/10/41/132271041.db2.gz TYDIODOZKKFPIB-UHFFFAOYSA-N 0 3 446.486 2.459 1 0 IEAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C ZINC000013606127 562997272 /nfs/dbraw/zinc/99/72/72/562997272.db2.gz QYYWMLHRGDGTBW-MMMKDXCPSA-N 0 3 445.253 2.178 1 0 IEAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1I)N2C ZINC000013650643 562999058 /nfs/dbraw/zinc/99/90/58/562999058.db2.gz AWVUKTXSKOZAJP-OADPDTJPSA-N 0 3 429.254 2.472 1 0 IEAFHN COC(=O)[C@H](C)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013730987 563001796 /nfs/dbraw/zinc/00/17/96/563001796.db2.gz YZZFUHJSMKNVJW-SQNJTSDVSA-N 0 3 441.524 2.008 1 0 IEAFHN N[C@H](Cc1ccccc1)C(=O)N1CCc2[nH]c(=O)n3nc(-c4ccccc4F)nc3c2C1 ZINC000013824538 563010451 /nfs/dbraw/zinc/01/04/51/563010451.db2.gz NPDXWHHLLNTIIB-GOSISDBHSA-N 0 3 432.459 2.091 1 0 IEAFHN CC[C@H](N)C(=O)N[C@@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000028387194 563054270 /nfs/dbraw/zinc/05/42/70/563054270.db2.gz VWDMCRIMEONDMI-KJJMTIBFSA-N 0 3 448.567 2.268 1 0 IEAFHN O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642098 563060502 /nfs/dbraw/zinc/06/05/02/563060502.db2.gz VJRGAGPCQUZOLU-UHFFFAOYSA-N 0 3 426.904 2.217 1 0 in-vivo IEAFHN CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1 ZINC000028652773 563061225 /nfs/dbraw/zinc/06/12/25/563061225.db2.gz XHUYYCANNPKLBW-UHFFFAOYSA-N 0 3 425.533 2.061 1 0 IEAFHN Clc1ccc2c(c1)nccc2NCCCN1CCN(CCCNCC2N=CC=N2)CC1 ZINC000028822348 563065685 /nfs/dbraw/zinc/06/56/85/563065685.db2.gz WBKOLUSGICLBQP-UHFFFAOYSA-N 0 3 442.011 2.191 1 0 IEAFHN Cc1ccc(CNC[C@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000028952296 563069733 /nfs/dbraw/zinc/06/97/33/563069733.db2.gz KNRXZXWLFHXTFX-LJQANCHMSA-N 0 3 437.462 2.319 1 0 IEAFHN Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1N ZINC000029125648 563074310 /nfs/dbraw/zinc/07/43/10/563074310.db2.gz NOGPHHMBVTVGAF-MRXNPFEDSA-N 0 3 449.477 2.299 1 0 IEAFHN O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)N1CCCCC1 ZINC000029470816 563080600 /nfs/dbraw/zinc/08/06/00/563080600.db2.gz RDGHKQPIFPHMSP-HXUWFJFHSA-N 0 3 428.529 2.486 1 0 IEAFHN Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1cccnc1 ZINC000040860452 563107993 /nfs/dbraw/zinc/10/79/93/563107993.db2.gz SSRALUHRQZHILF-UHFFFAOYSA-N 0 3 438.919 2.310 1 0 IEAFHN COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)c1 ZINC000045253235 563126832 /nfs/dbraw/zinc/12/68/32/563126832.db2.gz JPYLVESCYSATAT-QINHECLXSA-N 0 3 427.549 2.278 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C ZINC000013581833 562994716 /nfs/dbraw/zinc/99/47/16/562994716.db2.gz JUJIMRZGUBTJRV-LRGNLBRXSA-N 0 3 442.604 2.310 1 0 IEAFHN Nc1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442178 563025626 /nfs/dbraw/zinc/02/56/26/563025626.db2.gz IOJQHUZPSPYORM-NRFANRHFSA-N 0 3 443.555 2.177 1 0 IEAFHN Nc1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937645 563026432 /nfs/dbraw/zinc/02/64/32/563026432.db2.gz IOJQHUZPSPYORM-OAQYLSRUSA-N 0 3 443.555 2.177 1 0 IEAFHN C[C@@H](c1ccccc1)N1CCN(C[C@@H](O)Cn2cnc3c2ncnc3-n2cccc2)CC1 ZINC000026575674 563033651 /nfs/dbraw/zinc/03/36/51/563033651.db2.gz MHIUSEYWEDYHLF-PZJWPPBQSA-N 0 3 431.544 2.357 1 0 IEAFHN COc1ccc(NC(=O)NC2CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000027984150 563048633 /nfs/dbraw/zinc/04/86/33/563048633.db2.gz MFNXJAQBVWYFJU-DENIHFKCSA-N 0 3 427.501 2.482 1 0 IEAFHN CCCCOc1nc(N2CCNCC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000028010381 563049660 /nfs/dbraw/zinc/04/96/60/563049660.db2.gz BTNHFOMKAILLGR-UHFFFAOYSA-N 0 3 431.972 2.440 1 0 IEAFHN C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028641880 563060411 /nfs/dbraw/zinc/06/04/11/563060411.db2.gz YYGJCDKLQNQFNV-MRXNPFEDSA-N 0 3 438.503 2.481 1 0 IEAFHN N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F ZINC000043009844 563116489 /nfs/dbraw/zinc/11/64/89/563116489.db2.gz SLIQHNSLSSDALW-NEPJUHHUSA-N 0 3 425.373 2.423 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@@H]4C=CC=C[C@H]43)N2C1=O ZINC000040937907 563113089 /nfs/dbraw/zinc/11/30/89/563113089.db2.gz OIRIAMGQIQWDIM-LRUMIOPTSA-N 0 3 442.604 2.040 1 0 IEAFHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000058583212 563145265 /nfs/dbraw/zinc/14/52/65/563145265.db2.gz HTGDDNXHBUCALC-UHFFFAOYSA-N 0 3 433.556 2.249 1 0 IEAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(CCC(C)C)C3=O)[C@H]2C1=O ZINC000061921204 563149128 /nfs/dbraw/zinc/14/91/28/563149128.db2.gz KDDRNYQWGQUPJV-DBYOASNMSA-N 0 3 427.545 2.368 3 0 IEAFHN Cc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@@H]2C)c1 ZINC000061945416 563151170 /nfs/dbraw/zinc/15/11/70/563151170.db2.gz JFBDPIUUNLHCPK-MIZPHKNDSA-N 0 3 443.592 2.243 3 0 IEAFHN NC(=O)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 ZINC000062225104 563152161 /nfs/dbraw/zinc/15/21/61/563152161.db2.gz PWLXRAWDJFFABG-QHCPKHFHSA-N 0 3 445.571 2.470 1 0 IEAFHN COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)[C@@H](N)CC1CCCCC1 ZINC000096937356 563199549 /nfs/dbraw/zinc/19/95/49/563199549.db2.gz NCCDZFCZQKDXLV-OALUTQOASA-N 0 3 448.516 2.035 1 0 IEAFHN COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCNCC4)nc32)cc1 ZINC000004238734 536550719 /nfs/dbraw/zinc/55/07/19/536550719.db2.gz GUYMDDZLFOQLSL-UHFFFAOYSA-N 0 3 432.459 2.400 1 0 IEAFHN C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1 ZINC000006745472 562948331 /nfs/dbraw/zinc/94/83/31/562948331.db2.gz WYOFKNBIYMAHRL-XDMRBOTDSA-N 0 3 425.373 2.422 1 0 IEAFHN CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCNCC3)n2)c1 ZINC000012365515 562981769 /nfs/dbraw/zinc/98/17/69/562981769.db2.gz GXGGUWUBVCDZOA-UHFFFAOYSA-N 0 3 442.568 2.107 1 0 IEAFHN CN(C)CCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc3c(c2)OCO3)C1=O ZINC000013489195 562989792 /nfs/dbraw/zinc/98/97/92/562989792.db2.gz KEAPMISKVGBQTI-NTKDMRAZSA-N 0 3 446.507 2.143 1 0 IEAFHN CNC(=O)c1cccc2c1C[C@H](NCCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000013809328 563008883 /nfs/dbraw/zinc/00/88/83/563008883.db2.gz KSDBJCUGQKUZHP-KRWDZBQOSA-N 0 3 427.545 2.429 1 0 IEAFHN Cc1ccccc1OC[C@H](O)CNCCC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 ZINC000027100069 563039539 /nfs/dbraw/zinc/03/95/39/563039539.db2.gz MKSAJBJQAOHVDL-YLJYHZDGSA-N 0 3 438.528 2.213 1 0 IEAFHN COc1ccccc1OC[C@H](O)CN1CCC(NC(=O)NC(=O)c2ccccc2)CC1 ZINC000027983697 563048679 /nfs/dbraw/zinc/04/86/79/563048679.db2.gz ZUORURGDMCWMNG-LJQANCHMSA-N 0 3 427.501 2.039 1 0 IEAFHN Cc1nc(N)ccc1CNc1nc(Cl)c(C)n(CC(=O)Nc2cccc(CN)c2)c1=O ZINC000028391291 563054388 /nfs/dbraw/zinc/05/43/88/563054388.db2.gz GHDHYMAKAWHTGL-UHFFFAOYSA-N 0 3 441.923 2.200 1 0 IEAFHN O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)N1CCCCC1 ZINC000029470813 563080655 /nfs/dbraw/zinc/08/06/55/563080655.db2.gz RDGHKQPIFPHMSP-FQEVSTJZSA-N 0 3 428.529 2.486 1 0 IEAFHN COc1cc(NCCCCCCN2CCN(C[C@@H](O)CO)CC2)c2nccc(C)c2c1 ZINC000029561649 563082389 /nfs/dbraw/zinc/08/23/89/563082389.db2.gz RCWWOIHWGAYRIX-HXUWFJFHSA-N 0 3 430.593 2.495 1 0 IEAFHN C[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000038347596 563097522 /nfs/dbraw/zinc/09/75/22/563097522.db2.gz JHJTWSSGXYISJM-MQGJPIDWSA-N 0 3 448.567 2.268 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCC[C@@H]4C=CC=C[C@@H]43)N2C1=O ZINC000040423639 563102689 /nfs/dbraw/zinc/10/26/89/563102689.db2.gz OIRIAMGQIQWDIM-CPDXTSBQSA-N 0 3 442.604 2.040 1 0 IEAFHN CNC(=O)CNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c2ncnc3N)cc1 ZINC000040897346 563110581 /nfs/dbraw/zinc/11/05/81/563110581.db2.gz SSJLKPMRPVKRDP-UHFFFAOYSA-N 0 3 446.511 2.393 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCC[C@H]4C=CC=C[C@H]34)N2C1=O ZINC000040937900 563113087 /nfs/dbraw/zinc/11/30/87/563113087.db2.gz OIRIAMGQIQWDIM-UIZIODFASA-N 0 3 442.604 2.040 1 0 IEAFHN Cc1ccc(CN(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000061945539 563151191 /nfs/dbraw/zinc/15/11/91/563151191.db2.gz WGPDLCVCGOLGPE-VIZSFHNOSA-N 0 3 443.592 2.243 3 0 IEAFHN NC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCNC3)CCCC2 ZINC000064548659 563155552 /nfs/dbraw/zinc/15/55/52/563155552.db2.gz JUGQOUNGDNLTIU-UHFFFAOYSA-N 0 3 427.452 2.226 1 0 IEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(C)ccc2c1)C(C)C ZINC000064622686 563156592 /nfs/dbraw/zinc/15/65/92/563156592.db2.gz 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