smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860302 193910687 /nfs/dbraw/zinc/91/06/87/193910687.db2.gz QCLAYEACKCPUHM-ROUUACIJSA-N 0 0 431.539 2.827 50 30 IFEARN CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S ZINC000009462012 132318213 /nfs/dbraw/zinc/31/82/13/132318213.db2.gz MJDGPRKRUOSGNQ-ATVHPVEESA-N 0 0 446.598 2.793 50 30 IFEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2cc(Br)ccc21 ZINC000012868577 518266730 /nfs/dbraw/zinc/26/67/30/518266730.db2.gz HSLIHSJMEHCJHZ-HXUWFJFHSA-N 0 0 428.238 2.618 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 ZINC000040115328 518287509 /nfs/dbraw/zinc/28/75/09/518287509.db2.gz FQOLYQRJNWJJDI-JOCHJYFZSA-N 0 0 447.516 2.708 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000012993726 518287777 /nfs/dbraw/zinc/28/77/77/518287777.db2.gz MXRRBVDKRFKFFP-FQEVSTJZSA-N 0 0 440.521 2.737 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N(CC)CC)cc1 ZINC000100875757 518345568 /nfs/dbraw/zinc/34/55/68/518345568.db2.gz WCJCCHSINYPIQQ-LNVKXUELSA-N 0 0 442.566 2.571 50 30 IFEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)c(C)c2cc1Cl ZINC000013623889 518611869 /nfs/dbraw/zinc/61/18/69/518611869.db2.gz ABYJUAIGMRQJGZ-CYBMUJFWSA-N 0 0 437.901 2.679 50 30 IFEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCCN3CCOCC3)c(=O)oc2c1C ZINC000020758897 518615282 /nfs/dbraw/zinc/61/52/82/518615282.db2.gz XGQXTVZGVQQYFX-UHFFFAOYSA-N 0 0 428.529 2.746 50 30 IFEARN C=CCC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc(C(C)C)cc2c(=O)[nH]1 ZINC000036313090 518715963 /nfs/dbraw/zinc/71/59/63/518715963.db2.gz DBZZCOIHBNKCIC-QGZVFWFLSA-N 0 0 434.606 2.569 50 30 IFEARN C=CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1nc2c(s1)CCCC2 ZINC000021335437 518731436 /nfs/dbraw/zinc/73/14/36/518731436.db2.gz VFNKXJLUUHCPKR-QHCPKHFHSA-N 0 0 436.537 2.934 50 30 IFEARN C=CCN(C(=O)Cn1c(=O)c2cccnc2n(-c2ccccc2OC)c1=O)c1ccccc1 ZINC000012371809 518735159 /nfs/dbraw/zinc/73/51/59/518735159.db2.gz GMCDWCDNNFQVFS-UHFFFAOYSA-N 0 0 442.475 2.775 50 30 IFEARN C=CCN(CC(=O)Nc1ncc(C)s1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035758505 518759208 /nfs/dbraw/zinc/75/92/08/518759208.db2.gz WHHKZMDFCIMWTJ-UHFFFAOYSA-N 0 0 430.895 2.829 50 30 IFEARN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccco3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000035965334 518854486 /nfs/dbraw/zinc/85/44/86/518854486.db2.gz NPDSTEHJJRWNDR-FQEVSTJZSA-N 0 0 440.887 2.598 50 30 IFEARN C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(C3CCCC3)CC2)c1=O ZINC000055042638 518943210 /nfs/dbraw/zinc/94/32/10/518943210.db2.gz NXPJHTVVOXYVGU-UHFFFAOYSA-N 0 0 426.561 2.580 50 30 IFEARN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCc2ccccc2)[C@]12c1ccccc1NC2=O ZINC000002188600 518976258 /nfs/dbraw/zinc/97/62/58/518976258.db2.gz LCRFAOAKADDADQ-RUZDIDTESA-N 0 0 446.459 2.824 50 30 IFEARN C=CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(C)c(NS(=O)(=O)CC)cc21 ZINC000006142926 518976888 /nfs/dbraw/zinc/97/68/88/518976888.db2.gz PDOBDMJYNWODLL-UHFFFAOYSA-N 0 0 428.532 2.560 50 30 IFEARN C=CCOC[C@@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 ZINC000036313559 518982894 /nfs/dbraw/zinc/98/28/94/518982894.db2.gz WYZDCGLYBGSYPH-INIZCTEOSA-N 0 0 435.590 2.656 50 30 IFEARN C=CCO[C@@H]1C[C@](OCc2cccc(OC)c2)(C(=O)NCCOC)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037422037 518997792 /nfs/dbraw/zinc/99/77/92/518997792.db2.gz ZIPNCEYOAUIOBK-IUBSTNSRSA-N 0 0 449.544 2.598 50 30 IFEARN C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccco1 ZINC000012744122 519082637 /nfs/dbraw/zinc/08/26/37/519082637.db2.gz NALQBERPFZAEBL-UHFFFAOYSA-N 0 0 446.554 2.885 50 30 IFEARN C=CCc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc(OC)c1OC ZINC000032841947 519127582 /nfs/dbraw/zinc/12/75/82/519127582.db2.gz NPXAEXUDRSZGLQ-UHFFFAOYSA-N 0 0 430.526 2.886 50 30 IFEARN C=CCn1c(=O)c(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc2cccnc21 ZINC000065113335 519154225 /nfs/dbraw/zinc/15/42/25/519154225.db2.gz QIVOXKVCGLPCJI-UHFFFAOYSA-N 0 0 443.429 2.959 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2cc(F)ccc2C)c1=O ZINC000021655850 519162852 /nfs/dbraw/zinc/16/28/52/519162852.db2.gz RGYONGAORQNHEM-UHFFFAOYSA-N 0 0 445.520 2.738 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccccc2CC)c1=O ZINC000021655791 519162883 /nfs/dbraw/zinc/16/28/83/519162883.db2.gz GCCLOZPAPQNCQH-UHFFFAOYSA-N 0 0 441.557 2.853 50 30 IFEARN C=CCn1c(CN(CCN(C)C)C(=O)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031911 519179616 /nfs/dbraw/zinc/17/96/16/519179616.db2.gz JHJDKOIOLMIJRE-UHFFFAOYSA-N 0 0 447.605 2.525 50 30 IFEARN C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccccc1C(=O)OC ZINC000006147795 519193252 /nfs/dbraw/zinc/19/32/52/519193252.db2.gz GXTHYMCWKDEMFV-UHFFFAOYSA-N 0 0 444.542 2.611 50 30 IFEARN C=CCn1c(N)nnc1SCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040067354 519195153 /nfs/dbraw/zinc/19/51/53/519195153.db2.gz KMBPWWMYDVKZRU-UHFFFAOYSA-N 0 0 426.468 2.506 50 30 IFEARN C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1C1CCCCC1 ZINC000012539807 519221780 /nfs/dbraw/zinc/22/17/80/519221780.db2.gz XXPAMKWLLJIZAI-UHFFFAOYSA-N 0 0 435.575 2.890 50 30 IFEARN C=CCn1c(SCc2nc3ccccc3c(=O)n2CC(N)=O)nnc1C1CCCCC1 ZINC000008943592 519249028 /nfs/dbraw/zinc/24/90/28/519249028.db2.gz XUSGMMKBSZAZHZ-UHFFFAOYSA-N 0 0 438.557 2.999 50 30 IFEARN CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036386232 519820450 /nfs/dbraw/zinc/82/04/50/519820450.db2.gz NXHOQUNDWKPYHV-SFHVURJKSA-N 0 0 448.570 2.612 50 30 IFEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCCC2 ZINC000020650825 519865871 /nfs/dbraw/zinc/86/58/71/519865871.db2.gz DCSAPKHMPITSEQ-UHFFFAOYSA-N 0 0 435.528 2.513 50 30 IFEARN CCN(C(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009860573 519928750 /nfs/dbraw/zinc/92/87/50/519928750.db2.gz JEBGLASJWQHLRF-MOPGFXCFSA-N 0 0 429.567 2.772 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000019638130 519973136 /nfs/dbraw/zinc/97/31/36/519973136.db2.gz BUWLAXHFOIPNJY-VIZZQPHQSA-N 0 0 443.496 2.585 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000020029036 519973233 /nfs/dbraw/zinc/97/32/33/519973233.db2.gz ADPJUNZCXPRHHI-LCIZUOBNSA-N 0 0 431.485 2.781 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000033936361 520502598 /nfs/dbraw/zinc/50/25/98/520502598.db2.gz CNLXETIZSUIMJV-YHBQJITHSA-N 0 0 426.513 2.929 50 30 IFEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013550887 521239394 /nfs/dbraw/zinc/23/93/94/521239394.db2.gz RGTLMABTBDAONM-OAQYLSRUSA-N 0 0 440.496 2.979 50 30 IFEARN CCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)cc(OC)c1 ZINC000006939936 521353706 /nfs/dbraw/zinc/35/37/06/521353706.db2.gz PGUOWGASSMUYNG-SFHVURJKSA-N 0 0 425.485 2.918 50 30 IFEARN CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3 ZINC000082056207 521369317 /nfs/dbraw/zinc/36/93/17/521369317.db2.gz FXRJBCOOKCXEAF-UHFFFAOYSA-N 0 0 431.445 2.500 50 30 IFEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975332 521533008 /nfs/dbraw/zinc/53/30/08/521533008.db2.gz JIXIBVQPBVIOIK-XGIGFIBQSA-N 0 0 447.538 2.733 50 30 IFEARN CCOC(=O)c1cn(CC(=O)N[C@@](C)(C#N)C2CC2)c2cc(Br)ccc2c1=O ZINC000079051145 521565939 /nfs/dbraw/zinc/56/59/39/521565939.db2.gz FDJKEJDEQADEFW-FQEVSTJZSA-N 0 0 446.301 2.749 50 30 IFEARN COC(CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12)OC ZINC000066091550 522529652 /nfs/dbraw/zinc/52/96/52/522529652.db2.gz GEXPCDHRHZTVFP-JOCHJYFZSA-N 0 0 442.855 2.644 50 30 IFEARN COC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O ZINC000021173505 523170593 /nfs/dbraw/zinc/17/05/93/523170593.db2.gz PLQHCRJBCXNFJA-UHFFFAOYSA-N 0 0 443.477 2.615 50 30 IFEARN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1ccc(CC#N)cc1 ZINC000059010154 523361144 /nfs/dbraw/zinc/36/11/44/523361144.db2.gz WJYWBBHFSSAHOL-FQEVSTJZSA-N 0 0 438.480 2.838 50 30 IFEARN COc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000009851322 523438602 /nfs/dbraw/zinc/43/86/02/523438602.db2.gz CFCQEVKFFGWUDD-HZHRSRAPSA-N 0 0 442.541 2.785 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000102700487 523547555 /nfs/dbraw/zinc/54/75/55/523547555.db2.gz IUSFZFOBVFULRE-VAYKLRKYSA-N 0 0 446.550 2.615 50 30 IFEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 ZINC000013427490 523560330 /nfs/dbraw/zinc/56/03/30/523560330.db2.gz DLHXKALVOABQMF-JOCHJYFZSA-N 0 0 436.508 2.914 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000013130980 523560958 /nfs/dbraw/zinc/56/09/58/523560958.db2.gz LGBLSSWYTFYYBM-QFIPXVFZSA-N 0 0 436.508 2.914 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000013130979 523561034 /nfs/dbraw/zinc/56/10/34/523561034.db2.gz LGBLSSWYTFYYBM-JOCHJYFZSA-N 0 0 436.508 2.914 50 30 IFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 ZINC000240825161 523665512 /nfs/dbraw/zinc/66/55/12/523665512.db2.gz QNONCVJEOYXUBE-CCMJGWDWSA-N 0 0 443.496 2.965 50 30 IFEARN COCCN(CCC#N)S(=O)(=O)c1c(Br)cc(F)cc1Br ZINC000078405422 523690087 /nfs/dbraw/zinc/69/00/87/523690087.db2.gz CNNTVFQTMRQLIM-UHFFFAOYSA-N 0 0 444.120 2.901 50 30 IFEARN CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 ZINC000040139045 523785850 /nfs/dbraw/zinc/78/58/50/523785850.db2.gz RJLFPQMYEHSMSK-ATJXCDBQSA-N 0 0 429.498 2.799 50 30 IFEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1 ZINC000040134755 523786640 /nfs/dbraw/zinc/78/66/40/523786640.db2.gz HUTBELZNWDGBNH-ATJXCDBQSA-N 0 0 429.498 2.799 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000013470741 523795838 /nfs/dbraw/zinc/79/58/38/523795838.db2.gz FIPHLACPFPNFFG-FQEVSTJZSA-N 0 0 427.453 2.937 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000013557017 523887115 /nfs/dbraw/zinc/88/71/15/523887115.db2.gz VGRCMWDUSCYTCW-RXUIDFICSA-N 0 0 444.578 2.577 50 30 IFEARN COc1ccc(CCNC(=O)CC2S/C(=N\Cc3ccccc3OC)NC2=O)cc1 ZINC000013138698 523959951 /nfs/dbraw/zinc/95/99/51/523959951.db2.gz XGOIATBADRKSQW-IBGZPJMESA-N 0 0 427.526 2.540 50 30 IFEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002356802 523970967 /nfs/dbraw/zinc/97/09/67/523970967.db2.gz LMNIPMXIALIGQB-LJQANCHMSA-N 0 0 449.486 2.892 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000015952039 524018903 /nfs/dbraw/zinc/01/89/03/524018903.db2.gz KTZCDXBHUWAOHZ-ARAAEYRJSA-N 0 0 446.550 2.615 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000013688579 524109465 /nfs/dbraw/zinc/10/94/65/524109465.db2.gz JBTHSXUJAFFEFE-OAQYLSRUSA-N 0 0 449.511 2.911 50 30 IFEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000020767197 524328413 /nfs/dbraw/zinc/32/84/13/524328413.db2.gz RABGUJJEOUAMEV-UHFFFAOYSA-N 0 0 426.473 2.918 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000013176285 524335384 /nfs/dbraw/zinc/33/53/84/524335384.db2.gz SRXUFPVRMLGELQ-MFHOCOOASA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccccc1CN1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009446747 524445223 /nfs/dbraw/zinc/44/52/23/524445223.db2.gz SRLOFPPBSPUJFM-WLSHBCHJSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307012 524532927 /nfs/dbraw/zinc/53/29/27/524532927.db2.gz FYDFVCWDOMJPGH-NZEUXEMISA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)cc1 ZINC000039949074 524690340 /nfs/dbraw/zinc/69/03/40/524690340.db2.gz LHXDJXXIDAXLTH-UHFFFAOYSA-N 0 0 433.490 2.898 50 30 IFEARN COc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)n(C)n2)c1 ZINC000090730899 524789704 /nfs/dbraw/zinc/78/97/04/524789704.db2.gz QELODFGOAVHXAP-UHFFFAOYSA-N 0 0 449.463 2.645 50 30 IFEARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(C#N)c1 ZINC000012798588 525025390 /nfs/dbraw/zinc/02/53/90/525025390.db2.gz ZXVJJGZFARUPTC-UHFFFAOYSA-N 0 0 429.498 2.759 50 30 IFEARN Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nn1-c1ccccc1F ZINC000012802136 526126194 /nfs/dbraw/zinc/12/61/94/526126194.db2.gz UZAIAOOIOMBFLR-UHFFFAOYSA-N 0 0 431.471 2.510 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009579588 526137459 /nfs/dbraw/zinc/13/74/59/526137459.db2.gz PWUHOAARLAHRDH-IOGQSSPCSA-N 0 0 434.514 2.678 50 30 IFEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000013017407 526462537 /nfs/dbraw/zinc/46/25/37/526462537.db2.gz SWHMFBDGPZWPHB-UHFFFAOYSA-N 0 0 434.342 2.931 50 30 IFEARN N#Cc1ccc(N2CCC(C(=O)NCC(=O)Nc3ccccc3Br)CC2)nc1 ZINC000012758382 526641808 /nfs/dbraw/zinc/64/18/08/526641808.db2.gz CYMZIOBZAFONDM-UHFFFAOYSA-N 0 0 442.317 2.687 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(s3)CCCC4)CC2)cc1 ZINC000012893649 526681086 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CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894478 556562015 /nfs/dbraw/zinc/56/20/15/556562015.db2.gz CPSQKZLQTHUIII-DQBSXFRDSA-N 0 0 444.534 2.570 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC ZINC000033936332 556569728 /nfs/dbraw/zinc/56/97/28/556569728.db2.gz AOGIKVKQUUQERL-LLSQANQASA-N 0 0 443.496 2.880 50 30 IFEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000034867522 556584572 /nfs/dbraw/zinc/58/45/72/556584572.db2.gz WLITYBQQVBOJNE-STZFKDTASA-N 0 0 442.537 2.974 50 30 IFEARN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc3[nH]onc-3nc1Nc1ccccc1F)OCO2 ZINC000016133990 556584777 /nfs/dbraw/zinc/58/47/77/556584777.db2.gz OGDZYKXQGYBAPF-IFRROFPPSA-N 0 0 438.335 2.978 50 30 IFEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)n1 ZINC000034889505 556585770 /nfs/dbraw/zinc/58/57/70/556585770.db2.gz ZDSQYSLASFMBTJ-UHFFFAOYSA-N 0 0 443.554 2.772 50 30 IFEARN Cc1cc(=O)c(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)nn1-c1ccccc1F ZINC000016172223 556586973 /nfs/dbraw/zinc/58/69/73/556586973.db2.gz UOXLSLKVTBCOTR-OAQYLSRUSA-N 0 0 449.461 2.842 50 30 IFEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O ZINC000100676643 556643216 /nfs/dbraw/zinc/64/32/16/556643216.db2.gz XXXASMCHIAWNMS-BRJLIKDPSA-N 0 0 438.875 2.667 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000017138647 556669477 /nfs/dbraw/zinc/66/94/77/556669477.db2.gz SYTNHIJNDRDRIL-HXUWFJFHSA-N 0 0 442.537 2.976 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1 ZINC000011913820 556672450 /nfs/dbraw/zinc/67/24/50/556672450.db2.gz CQEBZHOCTPGBKP-PKOBYXMFSA-N 0 0 429.469 2.900 50 30 IFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1 ZINC000017860767 556679919 /nfs/dbraw/zinc/67/99/19/556679919.db2.gz ZUHUKYOJROICEJ-OACQNMCBSA-N 0 0 443.496 2.965 50 30 IFEARN 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CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000019999646 556957398 /nfs/dbraw/zinc/95/73/98/556957398.db2.gz PYFDCTLTTOMWQG-OAQYLSRUSA-N 0 0 440.496 2.979 50 30 IFEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1OC ZINC000020025735 556967379 /nfs/dbraw/zinc/96/73/79/556967379.db2.gz CUSIGYVYUJRRSY-AQHIEDMUSA-N 0 0 438.513 2.895 50 30 IFEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1 ZINC000020166812 556993986 /nfs/dbraw/zinc/99/39/86/556993986.db2.gz AFQCJLDEGWNMLX-JOCHJYFZSA-N 0 0 435.524 2.999 50 30 IFEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1cnn(CC)c1 ZINC000013960527 557006473 /nfs/dbraw/zinc/00/64/73/557006473.db2.gz HZEDLQJJSCMKHC-GOSISDBHSA-N 0 0 440.529 2.750 50 30 IFEARN O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)NC1CCCC1 ZINC000020435671 557016558 /nfs/dbraw/zinc/01/65/58/557016558.db2.gz XRAVUUJINNFBBC-QGMBQPNBSA-N 0 0 439.339 2.870 50 30 IFEARN COc1cc(OC)cc([C@H](NS(=O)(=O)Cc2ccc(C#N)cc2)c2nccn2C)c1 ZINC000010749001 557023949 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50 30 IFEARN C=CCOC[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000003111430 557062851 /nfs/dbraw/zinc/06/28/51/557062851.db2.gz UOZZNDFIQLMYQF-QGZVFWFLSA-N 0 0 436.486 2.671 50 30 IFEARN C[C@@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(C(=O)c6ccco6)CC5)[C@H]4C[C@@]13O2 ZINC000049662143 557117199 /nfs/dbraw/zinc/11/71/99/557117199.db2.gz OHCYJPQXQTWFHA-JQZOTJDQSA-N 0 0 428.529 2.707 50 30 IFEARN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049662135 557117387 /nfs/dbraw/zinc/11/73/87/557117387.db2.gz MHISSMBNWCQCTD-HAFFRIMDSA-N 0 0 428.529 2.564 50 30 IFEARN C=CCc1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(OC)c1OC ZINC000017847144 557126179 /nfs/dbraw/zinc/12/61/79/557126179.db2.gz AOUULXABOXVRKN-UHFFFAOYSA-N 0 0 444.553 2.720 50 30 IFEARN N#CCSc1ccccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 ZINC000011377239 557129948 /nfs/dbraw/zinc/12/99/48/557129948.db2.gz SZNMRXGHKKNRJP-UHFFFAOYSA-N 0 0 430.559 2.796 50 30 IFEARN N#Cc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 ZINC000018005582 557145478 /nfs/dbraw/zinc/14/54/78/557145478.db2.gz RGRKODYDUDSHPG-UHFFFAOYSA-N 0 0 433.537 2.693 50 30 IFEARN N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000043942444 557152813 /nfs/dbraw/zinc/15/28/13/557152813.db2.gz AKZAOZBESBHPCA-UHFFFAOYSA-N 0 0 430.464 2.912 50 30 IFEARN COc1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000100919024 557202028 /nfs/dbraw/zinc/20/20/28/557202028.db2.gz OINWIKXYVOMXTI-KQWNVCNZSA-N 0 0 426.479 2.864 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975335 557209547 /nfs/dbraw/zinc/20/95/47/557209547.db2.gz JIXIBVQPBVIOIK-MBOBHEEDSA-N 0 0 447.538 2.733 50 30 IFEARN COC(=O)C[C@@H](c1ccc(O)cc1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604404891 557248009 /nfs/dbraw/zinc/24/80/09/557248009.db2.gz ILZSIIXNBDTFOB-NFBGKYEXSA-N 0 0 425.437 2.542 50 30 IFEARN C#CCOc1cccc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3c[nH]cn3)c2=O)c1 ZINC000604419328 557251456 /nfs/dbraw/zinc/25/14/56/557251456.db2.gz TUROJCLNNMPNDM-FQEVSTJZSA-N 0 0 435.480 2.535 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000018251459 557254345 /nfs/dbraw/zinc/25/43/45/557254345.db2.gz CHWCELVJJKLLGL-IOGQSSPCSA-N 0 0 434.514 2.745 50 30 IFEARN O=C(c1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1 ZINC000100424892 557260843 /nfs/dbraw/zinc/26/08/43/557260843.db2.gz JVFDRYIURRINTH-UHFFFAOYSA-N 0 0 437.565 2.695 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300083 557270886 /nfs/dbraw/zinc/27/08/86/557270886.db2.gz BNUGARDWMKBROQ-RRQHQGNBSA-N 0 0 447.557 2.736 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000101309554 557271770 /nfs/dbraw/zinc/27/17/70/557271770.db2.gz KYCPVKOQYVEDRL-LHUFXSHWSA-N 0 0 440.468 2.948 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC ZINC000101307138 557271864 /nfs/dbraw/zinc/27/18/64/557271864.db2.gz VVHHSVSKVALIOY-JETITXFFSA-N 0 0 446.550 2.548 50 30 IFEARN CCOC(=O)c1oc2ccc(Br)cc2c1Cn1c(=O)c(C#N)cn(CC)c1=O ZINC000024965556 557272560 /nfs/dbraw/zinc/27/25/60/557272560.db2.gz SRQKFXLAWXGGMZ-UHFFFAOYSA-N 0 0 446.257 2.635 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000101314125 557272596 /nfs/dbraw/zinc/27/25/96/557272596.db2.gz XNIUUHWTDJCDGW-YMYHBSLRSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314338 557272903 /nfs/dbraw/zinc/27/29/03/557272903.db2.gz VCPBGZRPZCENNF-PFXHXHRVSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318778 557272928 /nfs/dbraw/zinc/27/29/28/557272928.db2.gz NTLHBBKKVOGTTP-QNWGQDPCSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)C1CCCCC1 ZINC000101333704 557274007 /nfs/dbraw/zinc/27/40/07/557274007.db2.gz VRXKXPKFRIXJJH-FXENKHCOSA-N 0 0 436.555 2.593 50 30 IFEARN O=C(N[C@@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000100809113 557276443 /nfs/dbraw/zinc/27/64/43/557276443.db2.gz WWPPRZVDVZUFKD-SFHVURJKSA-N 0 0 442.493 2.822 50 30 IFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101478471 557287789 /nfs/dbraw/zinc/28/77/89/557287789.db2.gz UELKQDQTMCRGHS-SELCWUDQSA-N 0 0 443.843 2.806 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000101316475 557290323 /nfs/dbraw/zinc/29/03/23/557290323.db2.gz UYDSZLJNLVFBAW-LXGCGDOSSA-N 0 0 427.497 2.798 50 30 IFEARN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO ZINC000101360529 557291787 /nfs/dbraw/zinc/29/17/87/557291787.db2.gz NXLFPCFLIXFFRH-MLCQCVOFSA-N 0 0 447.657 2.800 50 30 IFEARN C=CCn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000014125657 557306522 /nfs/dbraw/zinc/30/65/22/557306522.db2.gz CCWDJEPZEFRKQO-KRWDZBQOSA-N 0 0 438.619 2.782 50 30 IFEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000102279740 557317170 /nfs/dbraw/zinc/31/71/70/557317170.db2.gz WLITYBQQVBOJNE-KGENOOAVSA-N 0 0 442.537 2.974 50 30 IFEARN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000002813156 557323373 /nfs/dbraw/zinc/32/33/73/557323373.db2.gz RPICIOQQIWOJQY-VGOFMYFVSA-N 0 0 440.271 2.679 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000102483972 557330858 /nfs/dbraw/zinc/33/08/58/557330858.db2.gz MASJPGGXQHEUAN-UYTDBDHRSA-N 0 0 447.241 2.771 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102484709 557331200 /nfs/dbraw/zinc/33/12/00/557331200.db2.gz FKWPYAYRJPBDOU-NHFXJNLRSA-N 0 0 427.453 2.517 50 30 IFEARN O=C(CCCN1C(=O)c2ccccc2C1=O)C1=C(NCCO)C[C@@H](c2ccccc2)CC1=O ZINC000100168044 557340864 /nfs/dbraw/zinc/34/08/64/557340864.db2.gz HVLIZCQSPYEAPJ-GOSISDBHSA-N 0 0 446.503 2.615 50 30 IFEARN CCc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102547910 557349051 /nfs/dbraw/zinc/34/90/51/557349051.db2.gz IZZXBESHWKAXOU-NHFXJNLRSA-N 0 0 440.452 2.588 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000102526483 557353754 /nfs/dbraw/zinc/35/37/54/557353754.db2.gz MCLZQHRSRYWXFM-OBVHCKHUSA-N 0 0 442.479 2.746 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000102600627 557357782 /nfs/dbraw/zinc/35/77/82/557357782.db2.gz RMGWVPUCEBTLGP-RQFRNLEMSA-N 0 0 448.541 2.890 50 30 IFEARN COc1ccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@H]3CCCO3)CC2)cc1 ZINC000102633109 557360695 /nfs/dbraw/zinc/36/06/95/557360695.db2.gz ODRYGCSEHQUXFV-JOCHJYFZSA-N 0 0 438.528 2.972 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102731920 557371750 /nfs/dbraw/zinc/37/17/50/557371750.db2.gz HWJZMNXEPHRPRL-LFVOPCPISA-N 0 0 428.485 2.979 50 30 IFEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(F)c1 ZINC000102733585 557372233 /nfs/dbraw/zinc/37/22/33/557372233.db2.gz QWQGPJRXOCNKDP-MRJHHRETSA-N 0 0 440.471 2.970 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102712776 557374124 /nfs/dbraw/zinc/37/41/24/557374124.db2.gz KBDOTTHLMPNWRQ-NSARFRHESA-N 0 0 444.578 2.577 50 30 IFEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000102743348 557376648 /nfs/dbraw/zinc/37/66/48/557376648.db2.gz WTGMTJDHBUNOGP-NHFXJNLRSA-N 0 0 435.459 2.941 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000102742672 557376777 /nfs/dbraw/zinc/37/67/77/557376777.db2.gz BRTURXASRHZFJG-YDJIHCHBSA-N 0 0 436.443 2.938 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c(OC)c1 ZINC000102739388 557380191 /nfs/dbraw/zinc/38/01/91/557380191.db2.gz WMGULATZGCWYNP-JBCNATCCSA-N 0 0 448.479 2.807 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1F ZINC000013724602 557388099 /nfs/dbraw/zinc/38/80/99/557388099.db2.gz HWMHWMGZRDZUEI-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccccc3)n1C[C@H]1CCCO1)c2=O ZINC000050582603 557392110 /nfs/dbraw/zinc/39/21/10/557392110.db2.gz SRHXCYYUGXKIHH-LJQANCHMSA-N 0 0 439.475 2.749 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102872659 557395871 /nfs/dbraw/zinc/39/58/71/557395871.db2.gz OJGSLBJCDNYCAQ-OBVHCKHUSA-N 0 0 448.523 2.943 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102875686 557396790 /nfs/dbraw/zinc/39/67/90/557396790.db2.gz SXFRYTMTIQVQRF-HOGKFDNTSA-N 0 0 447.491 2.972 50 30 IFEARN CCOC(=O)c1sc(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nc1O ZINC000102860686 557401462 /nfs/dbraw/zinc/40/14/62/557401462.db2.gz AAEAAAJSWLQXAB-MRXNPFEDSA-N 0 0 435.527 2.626 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)s1 ZINC000102862333 557402856 /nfs/dbraw/zinc/40/28/56/557402856.db2.gz UDTWDHJQEOYAFT-GHNGSUTGSA-N 0 0 445.516 2.653 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102877344 557406741 /nfs/dbraw/zinc/40/67/41/557406741.db2.gz YFNPCRIJTXHIDO-WOOAAIBNSA-N 0 0 426.425 2.980 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102881177 557407639 /nfs/dbraw/zinc/40/76/39/557407639.db2.gz BACCOOCEQUAPTG-IBOXJLQUSA-N 0 0 447.241 2.771 50 30 IFEARN CN1OC[C@H](S(=O)(=O)NCc2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000106681737 557531358 /nfs/dbraw/zinc/53/13/58/557531358.db2.gz GMOORMUSKDBYDI-ROUUACIJSA-N 0 0 425.432 2.983 50 30 IFEARN C=CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000002996346 557685772 /nfs/dbraw/zinc/68/57/72/557685772.db2.gz TXMITJIXZIMBOC-XYOKQWHBSA-N 0 0 437.315 2.835 50 30 IFEARN C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000002961274 557689757 /nfs/dbraw/zinc/68/97/57/557689757.db2.gz OTDJMKSQXSHOQQ-UHFFFAOYSA-N 0 0 437.359 2.985 50 30 IFEARN CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc(C#N)c1 ZINC000024986975 557829036 /nfs/dbraw/zinc/82/90/36/557829036.db2.gz SHBASIFSUDFGNG-UHFFFAOYSA-N 0 0 426.267 2.865 50 30 IFEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCc1ccccc1 ZINC000012421118 557837773 /nfs/dbraw/zinc/83/77/73/557837773.db2.gz KEHCLYWKOSSRDN-UHFFFAOYSA-N 0 0 438.509 2.889 50 30 IFEARN C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000000538564 562918167 /nfs/dbraw/zinc/91/81/67/562918167.db2.gz LKJPYSCBVHEWIU-KRWDZBQOSA-N 0 0 430.379 2.880 50 30 fda IFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1 ZINC000002657430 562929589 /nfs/dbraw/zinc/92/95/89/562929589.db2.gz ABTVJGZQQOTBTR-IBGZPJMESA-N 0 0 431.466 2.549 50 30 IFEARN Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)n2)cc1 ZINC000003200153 562932730 /nfs/dbraw/zinc/93/27/30/562932730.db2.gz LPORGWBIRGUHFB-UHFFFAOYSA-N 0 0 435.465 2.884 50 30 IFEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003317107 562934147 /nfs/dbraw/zinc/93/41/47/562934147.db2.gz MKFLBCZDEHATBV-UHFFFAOYSA-N 0 0 447.900 2.792 50 30 IFEARN C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O ZINC000006296666 562946610 /nfs/dbraw/zinc/94/66/10/562946610.db2.gz ZSSRLIZQGUAPPM-UHFFFAOYSA-N 0 0 441.509 2.668 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000009187143 562968034 /nfs/dbraw/zinc/96/80/34/562968034.db2.gz TZDPRWVTSHKPBH-WLOXRLQYSA-N 0 0 438.571 2.886 50 30 IFEARN COc1ccc(CCNC(=O)CC2S/C(=N\CCc3ccccc3)NC2=O)cc1OC ZINC000009509770 562972639 /nfs/dbraw/zinc/97/26/39/562972639.db2.gz KPCKNAMUXGDGQT-FQEVSTJZSA-N 0 0 441.553 2.583 50 30 IFEARN CCOc1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000009860303 562977502 /nfs/dbraw/zinc/97/75/02/562977502.db2.gz QCLAYEACKCPUHM-QZTJIDSGSA-N 0 0 431.539 2.827 50 30 IFEARN C[C@H](NC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009860459 562977510 /nfs/dbraw/zinc/97/75/10/562977510.db2.gz YSSRYQXLQDZDLL-JVPBZIDWSA-N 0 0 429.567 2.596 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCc1ccccc1Cl ZINC000009860469 562977572 /nfs/dbraw/zinc/97/75/72/562977572.db2.gz GOXPIKLQOUMMNN-MSOLQXFVSA-N 0 0 449.985 2.688 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCc1ccccc1Cl ZINC000009860470 562977600 /nfs/dbraw/zinc/97/76/00/562977600.db2.gz GOXPIKLQOUMMNN-ROUUACIJSA-N 0 0 449.985 2.688 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1 ZINC000017146355 563021458 /nfs/dbraw/zinc/02/14/58/563021458.db2.gz DODXPMPBKLMDNM-JOCHJYFZSA-N 0 0 436.508 2.914 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccncc3)n1Cc1ccco1)c2=O ZINC000031936867 563083932 /nfs/dbraw/zinc/08/39/32/563083932.db2.gz XTDBTWAFCXMXMA-SGWCAAJKSA-N 0 0 436.431 2.607 50 30 IFEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCOC ZINC000102892779 568621784 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Cc1ccc(C)c(-c2cc3c4nn(CC(=O)Nc5cccc(C#N)c5)c(=O)n4ccn3n2)c1 ZINC000096322569 569394806 /nfs/dbraw/zinc/39/48/06/569394806.db2.gz CPTBYBNBENBTHY-UHFFFAOYSA-N 0 0 437.463 2.938 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1 ZINC000096458313 569400789 /nfs/dbraw/zinc/40/07/89/569400789.db2.gz QYYMOZFWJLTLDC-DQBSXFRDSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1 ZINC000096458300 569400797 /nfs/dbraw/zinc/40/07/97/569400797.db2.gz SVDXQRDUGHOGQM-IOGQSSPCSA-N 0 0 434.514 2.678 50 30 IFEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)c(F)c(F)c(F)c2F)n1 ZINC000002733157 569419568 /nfs/dbraw/zinc/41/95/68/569419568.db2.gz GCFVXWUZZLMQPJ-LKNXVUQUSA-N 0 0 432.334 2.589 50 30 IFEARN Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000254791761 569440810 /nfs/dbraw/zinc/44/08/10/569440810.db2.gz RGXNBGIESVJLDH-UHFFFAOYSA-N 0 0 440.866 2.721 50 30 IFEARN NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCOCC1 ZINC000254797812 569440989 /nfs/dbraw/zinc/44/09/89/569440989.db2.gz NZUXUZJOVNHZEV-UHFFFAOYSA-N 0 0 428.358 2.637 50 30 IFEARN Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccccc4[N+](=O)[O-])CC3=O)n2)cc1 ZINC000003200136 569441609 /nfs/dbraw/zinc/44/16/09/569441609.db2.gz JVODMAPFCANNFH-UHFFFAOYSA-N 0 0 435.465 2.884 50 30 IFEARN CCOC(=O)Cn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Br)c1=O ZINC000003210959 569441717 /nfs/dbraw/zinc/44/17/17/569441717.db2.gz MMBUBPJRBYTZNR-JTQLQIEISA-N 0 0 433.287 2.834 50 30 IFEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C ZINC000254821962 569443620 /nfs/dbraw/zinc/44/36/20/569443620.db2.gz UBNIMSOSEKREKV-UHFFFAOYSA-N 0 0 435.282 2.634 50 30 IFEARN N#Cc1c(F)cccc1N1CCN(C(=O)Nc2cccc(Cn3cccnc3=O)c2)CC1 ZINC000058066959 569446405 /nfs/dbraw/zinc/44/64/05/569446405.db2.gz GAEZKJOAWBBATE-UHFFFAOYSA-N 0 0 432.459 2.656 50 30 IFEARN Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1[C@@H]1COc2ccccc2O1 ZINC000003363211 569448012 /nfs/dbraw/zinc/44/80/12/569448012.db2.gz RZQNYRLRHAHSML-SFHVURJKSA-N 0 0 446.492 2.853 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2coc3cc4c(cc23)CCC4)CC1 ZINC000003438375 569451114 /nfs/dbraw/zinc/45/11/14/569451114.db2.gz CYWVLJCALQNSNY-UHFFFAOYSA-N 0 0 449.532 2.869 50 30 IFEARN N#Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)cc1 ZINC000038487385 569462901 /nfs/dbraw/zinc/46/29/01/569462901.db2.gz HCCVNJPARYKUCN-UHFFFAOYSA-N 0 0 443.854 2.974 50 30 IFEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1 ZINC000008694952 569470228 /nfs/dbraw/zinc/47/02/28/569470228.db2.gz DILPKGUQBXKISU-FQEVSTJZSA-N 0 0 442.899 2.956 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000008826925 569477617 /nfs/dbraw/zinc/47/76/17/569477617.db2.gz ZPZIAOXTNLWMNN-QFIPXVFZSA-N 0 0 446.507 2.553 50 30 IFEARN COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1 ZINC000008834441 569477861 /nfs/dbraw/zinc/47/78/61/569477861.db2.gz PUKHCRRUJLXFBD-LJQANCHMSA-N 0 0 443.507 2.943 50 30 IFEARN COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1 ZINC000008853567 569479538 /nfs/dbraw/zinc/47/95/38/569479538.db2.gz CSGUJPYGJDSPOZ-XOYGFPHKSA-N 0 0 447.560 2.899 50 30 IFEARN CCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)cnc2ncnn21 ZINC000040081974 569486668 /nfs/dbraw/zinc/48/66/68/569486668.db2.gz FPOSSOQZXQCAKB-UHFFFAOYSA-N 0 0 435.488 2.887 50 30 IFEARN CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1c(Cl)cccc1Cl ZINC000008934174 569487890 /nfs/dbraw/zinc/48/78/90/569487890.db2.gz OTDOBAVMLPZBFW-DZKDUJFISA-N 0 0 448.306 2.731 50 30 IFEARN CCN(CC)S(=O)(=O)c1cc(C(=O)NCCNc2cccc(F)c2C#N)ccc1OC ZINC000040116255 569489269 /nfs/dbraw/zinc/48/92/69/569489269.db2.gz MSDHNWIZJKXTHZ-UHFFFAOYSA-N 0 0 448.520 2.578 50 30 IFEARN CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCc1cccc(C#N)c1 ZINC000040119067 569489359 /nfs/dbraw/zinc/48/93/59/569489359.db2.gz ILXCCZJLVFOKHJ-KRWDZBQOSA-N 0 0 430.511 2.609 50 30 IFEARN N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000040149807 569492654 /nfs/dbraw/zinc/49/26/54/569492654.db2.gz BZYHXOQVJMNPIL-UHFFFAOYSA-N 0 0 443.912 2.909 50 30 IFEARN C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)NC1(C#N)CCCCC1 ZINC000009011453 569496518 /nfs/dbraw/zinc/49/65/18/569496518.db2.gz GYKWPOWFYJJOQQ-OAHLLOKOSA-N 0 0 449.463 2.964 50 30 IFEARN CN(C(=O)COc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)c1ccccc1 ZINC000040284354 569497917 /nfs/dbraw/zinc/49/79/17/569497917.db2.gz SJTOAQXALPNAOB-UHFFFAOYSA-N 0 0 436.512 2.683 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl ZINC000009044698 569498028 /nfs/dbraw/zinc/49/80/28/569498028.db2.gz CUCPUKKAXHAXBO-LJQANCHMSA-N 0 0 446.887 2.852 50 30 IFEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000009110921 569502273 /nfs/dbraw/zinc/50/22/73/569502273.db2.gz VHINZCWJFAVZKO-AUEPDCJTSA-N 0 0 426.839 2.710 50 30 IFEARN COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)NC4(C#N)CCCCC4)C3=O)ccc2c1 ZINC000009112524 569502422 /nfs/dbraw/zinc/50/24/22/569502422.db2.gz ODHVDTWFNMCQBP-QHCPKHFHSA-N 0 0 434.496 2.958 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1C ZINC000009123040 569504203 /nfs/dbraw/zinc/50/42/03/569504203.db2.gz GXEJKGRQRAXWDU-HXUWFJFHSA-N 0 0 446.463 2.987 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000009123710 569504229 /nfs/dbraw/zinc/50/42/29/569504229.db2.gz XHFZHIZXGFYNMT-YDJIHCHBSA-N 0 0 428.435 2.719 50 30 IFEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)CCCN1C(=O)c2ccccc2C1=O ZINC000009129244 569505739 /nfs/dbraw/zinc/50/57/39/569505739.db2.gz JVQQQDBJQSRJLR-STZFKDTASA-N 0 0 432.476 2.980 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009187035 569510288 /nfs/dbraw/zinc/51/02/88/569510288.db2.gz SBLVDECGMACIPU-ZSBAHVMLSA-N 0 0 430.551 2.535 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009210579 569511722 /nfs/dbraw/zinc/51/17/22/569511722.db2.gz XHCSVBFNHRBYDZ-LHLOQNFPSA-N 0 0 442.435 2.889 50 30 IFEARN C[C@@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009216822 569512186 /nfs/dbraw/zinc/51/21/86/569512186.db2.gz KIPKREIJVQRVSO-LLVKDONJSA-N 0 0 432.575 2.554 50 30 IFEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000009222371 569512719 /nfs/dbraw/zinc/51/27/19/569512719.db2.gz NVNMUQWTRMWGFA-JJTQXDRKSA-N 0 0 439.475 2.616 50 30 IFEARN C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccc2c(c1)CCC2 ZINC000009244838 569515183 /nfs/dbraw/zinc/51/51/83/569515183.db2.gz MTTJLAYSYJIVGR-HNNXBMFYSA-N 0 0 426.494 2.795 50 30 IFEARN COC(=O)COc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)NC2=O)c1 ZINC000009305918 569521307 /nfs/dbraw/zinc/52/13/07/569521307.db2.gz ZEMFGQVZBBRLHW-GZTJUZNOSA-N 0 0 426.450 2.917 50 30 IFEARN COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1OC ZINC000009409886 569531179 /nfs/dbraw/zinc/53/11/79/569531179.db2.gz CJEJWXKPJFVZMN-UHFFFAOYSA-N 0 0 443.525 2.786 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009424024 569532990 /nfs/dbraw/zinc/53/29/90/569532990.db2.gz FIDDSAUUYHELDM-GOSISDBHSA-N 0 0 446.843 2.835 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC ZINC000009447380 569535990 /nfs/dbraw/zinc/53/59/90/569535990.db2.gz VVHHSVSKVALIOY-ODKNCQNMSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000009447082 569536008 /nfs/dbraw/zinc/53/60/08/569536008.db2.gz KYCPVKOQYVEDRL-DWHDYQNESA-N 0 0 440.468 2.948 50 30 IFEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009449934 569536308 /nfs/dbraw/zinc/53/63/08/569536308.db2.gz MIIRLCWGZCGXFZ-HTSCIXTASA-N 0 0 432.523 2.727 50 30 IFEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)c(OC)c1 ZINC000009451851 569536481 /nfs/dbraw/zinc/53/64/81/569536481.db2.gz INHRLDFYRNEESJ-DJCGZYENSA-N 0 0 440.587 2.737 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000009461411 569537095 /nfs/dbraw/zinc/53/70/95/569537095.db2.gz NTGSPIANPCAKRC-OAQYLSRUSA-N 0 0 446.463 2.718 50 30 IFEARN Cn1c2nc(N=NCc3cccs3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000009464763 569537785 /nfs/dbraw/zinc/53/77/85/569537785.db2.gz LXMBIZNJQRGSFC-LSFURLLWSA-N 0 0 446.895 2.782 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009488043 569539813 /nfs/dbraw/zinc/53/98/13/569539813.db2.gz NTLHBBKKVOGTTP-XCJAOTHZSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009488046 569539844 /nfs/dbraw/zinc/53/98/44/569539844.db2.gz NTLHBBKKVOGTTP-IOGQSSPCSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009510453 569542736 /nfs/dbraw/zinc/54/27/36/569542736.db2.gz UZQYWUMCLOYHFA-NCCQTLTRSA-N 0 0 432.542 2.708 50 30 IFEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCOC ZINC000009557145 569546918 /nfs/dbraw/zinc/54/69/18/569546918.db2.gz KVWLCEMIRPRADE-XMMPIXPASA-N 0 0 438.455 2.880 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009579722 569548574 /nfs/dbraw/zinc/54/85/74/569548574.db2.gz DUWFQSTVTKEJQD-NPWLIUPYSA-N 0 0 446.525 2.872 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009580934 569548905 /nfs/dbraw/zinc/54/89/05/569548905.db2.gz BNUGARDWMKBROQ-NPWLIUPYSA-N 0 0 447.557 2.736 50 30 IFEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2)CC1 ZINC000009730490 569564424 /nfs/dbraw/zinc/56/44/24/569564424.db2.gz PAUGLMXKDVPUHZ-UHFFFAOYSA-N 0 0 447.538 2.836 50 30 IFEARN C=CCn1cc(C(=O)NC2CCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731187 569564584 /nfs/dbraw/zinc/56/45/84/569564584.db2.gz CRHXZOVXTSXXEQ-UHFFFAOYSA-N 0 0 431.558 2.890 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)OCc3nc(N)nc(Nc4ccccc4C)n3)cc2C1=O ZINC000009981548 569576524 /nfs/dbraw/zinc/57/65/24/569576524.db2.gz UIAGIUYWGPYIMD-UHFFFAOYSA-N 0 0 444.451 2.645 50 30 IFEARN O=C(CN1CCc2sccc2C1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000010341277 569581384 /nfs/dbraw/zinc/58/13/84/569581384.db2.gz FVTLGIPTLQIBHP-UHFFFAOYSA-N 0 0 446.598 2.996 50 30 IFEARN Cc1nc(NC(=S)NC(=O)C(C)C)sc1C(C=Cc1ccco1)=NNC(N)=S ZINC000025585454 569584787 /nfs/dbraw/zinc/58/47/87/569584787.db2.gz LCXNEHCNGBDPKT-YQNOKABASA-N 0 0 436.588 2.764 50 30 IFEARN Cc1c(C#N)c(=O)n(C)c(N2CCSCC2)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002254357 132250169 /nfs/dbraw/zinc/25/01/69/132250169.db2.gz TWOGSZSZXVLTBI-SXGWCWSVSA-N 0 0 448.639 2.976 50 30 IFEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)Nc3nccs3)CC1)CCC2 ZINC000013609355 132351580 /nfs/dbraw/zinc/35/15/80/132351580.db2.gz XVGVTBCJWRVDIF-UHFFFAOYSA-N 0 0 434.525 2.919 50 30 IFEARN C#CCCN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1 ZINC000064053083 518248847 /nfs/dbraw/zinc/24/88/47/518248847.db2.gz HHMZELFQHXEFIU-UHFFFAOYSA-N 0 0 433.293 2.863 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 ZINC000040115326 518288156 /nfs/dbraw/zinc/28/81/56/518288156.db2.gz FQOLYQRJNWJJDI-QFIPXVFZSA-N 0 0 447.516 2.708 50 30 IFEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OCC ZINC000033088099 518329858 /nfs/dbraw/zinc/32/98/58/518329858.db2.gz CRYMRJCVQNUIHO-MRXNPFEDSA-N 0 0 443.467 2.503 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(C(F)(F)F)c1 ZINC000100875617 518344485 /nfs/dbraw/zinc/34/44/85/518344485.db2.gz BYAWDMQEUIUDES-QJOMJCCJSA-N 0 0 439.440 2.743 50 30 IFEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCNC(=O)c3ccncc3)c(C)c12 ZINC000012894422 518610665 /nfs/dbraw/zinc/61/06/65/518610665.db2.gz ALBYCEVANHICHR-UHFFFAOYSA-N 0 0 449.507 2.848 50 30 IFEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1 ZINC000012893215 518615776 /nfs/dbraw/zinc/61/57/76/518615776.db2.gz 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C=CCNC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)c2cccc(C)c2)CC1 ZINC000036210511 518927733 /nfs/dbraw/zinc/92/77/33/518927733.db2.gz XFLQAUJBGNUZGP-HSZRJFAPSA-N 0 0 449.551 2.957 50 30 IFEARN C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706771 518929751 /nfs/dbraw/zinc/92/97/51/518929751.db2.gz VNFLWWJEEBXHCH-KRWDZBQOSA-N 0 0 445.516 2.781 50 30 IFEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2CN2CCSCC2)c1 ZINC000060240526 518959063 /nfs/dbraw/zinc/95/90/63/518959063.db2.gz DENOPOALSLGSNZ-UHFFFAOYSA-N 0 0 431.583 2.952 50 30 IFEARN C=CCO[C@H]1C[C@](OCc2ccc(F)cc2)(C(=O)NCCOC)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037403639 518999500 /nfs/dbraw/zinc/99/95/00/518999500.db2.gz NOUKIZUJZLSYCV-FAKFISEUSA-N 0 0 437.508 2.729 50 30 IFEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)cc1 ZINC000065364362 519048230 /nfs/dbraw/zinc/04/82/30/519048230.db2.gz SZNKMCIOCQYDLR-LJQANCHMSA-N 0 0 446.511 2.846 50 30 IFEARN C=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2cccc(OC)c2)c1=O ZINC000037560148 519157566 /nfs/dbraw/zinc/15/75/66/519157566.db2.gz MPDOFMYUUUWWGH-UHFFFAOYSA-N 0 0 433.424 2.500 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(F)c(F)c2)c1=O ZINC000021655821 519162435 /nfs/dbraw/zinc/16/24/35/519162435.db2.gz YFIARZYYHNFRBN-UHFFFAOYSA-N 0 0 449.483 2.569 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O ZINC000021655817 519163088 /nfs/dbraw/zinc/16/30/88/519163088.db2.gz XEWSGIJXNMHECL-UHFFFAOYSA-N 0 0 441.557 2.907 50 30 IFEARN C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000072191704 519173982 /nfs/dbraw/zinc/17/39/82/519173982.db2.gz RDIDRWZYEWQFPA-UHFFFAOYSA-N 0 0 432.506 2.972 50 30 IFEARN C=CCn1c(CN(C[C@H]2CCCO2)C(=O)NCC)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031923 519180395 /nfs/dbraw/zinc/18/03/95/519180395.db2.gz BVYSXQZPHUZFCG-HXUWFJFHSA-N 0 0 446.573 2.754 50 30 IFEARN C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1occc1C ZINC000013131637 519204046 /nfs/dbraw/zinc/20/40/46/519204046.db2.gz 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CCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000012558776 521632112 /nfs/dbraw/zinc/63/21/12/521632112.db2.gz FOJVWSJUUGALJV-ZVHZXABRSA-N 0 0 432.484 2.858 50 30 IFEARN COC(=O)c1ccn(CSc2nncn2N=Cc2c[nH]nc2-c2ccc(Cl)cc2)n1 ZINC000002733204 522296674 /nfs/dbraw/zinc/29/66/74/522296674.db2.gz LYVVNDVKHNXCAI-LSFURLLWSA-N 0 0 442.892 2.937 50 30 IFEARN COC(=O)C(C(=O)CSc1nncn1-c1ccccc1OC)=C1Nc2ccccc2N1 ZINC000020897773 522746654 /nfs/dbraw/zinc/74/66/54/522746654.db2.gz ZSGVNHGWTFOFML-UHFFFAOYSA-N 0 0 437.481 2.859 50 30 IFEARN COc1cc(OC)cc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1 ZINC000013592520 522843778 /nfs/dbraw/zinc/84/37/78/522843778.db2.gz LMEHRGKQSMYIHO-ZEYQEJGOSA-N 0 0 432.523 2.619 50 30 IFEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)cc1 ZINC000018209652 523501693 /nfs/dbraw/zinc/50/16/93/523501693.db2.gz YYKBBCOPEKWMEL-XAYXJRQQSA-N 0 0 441.491 2.915 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1 ZINC000009418764 523546474 /nfs/dbraw/zinc/54/64/74/523546474.db2.gz XYZVBFUAHWOWBV-DQBSXFRDSA-N 0 0 444.534 2.813 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)c(OC)c1 ZINC000013692161 523555415 /nfs/dbraw/zinc/55/54/15/523555415.db2.gz XDAJOQOYXFMNMD-OAQYLSRUSA-N 0 0 448.479 2.964 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1 ZINC000096458306 523886312 /nfs/dbraw/zinc/88/63/12/523886312.db2.gz UXQYHGFROMJCGB-DBWZVEGISA-N 0 0 446.550 2.548 50 30 IFEARN CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 ZINC000020648179 523962916 /nfs/dbraw/zinc/96/29/16/523962916.db2.gz RHVKKRJJOVNQQX-KRWDZBQOSA-N 0 0 431.540 2.672 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000004787746 523970115 /nfs/dbraw/zinc/97/01/15/523970115.db2.gz AVWUQCUEXPVDKZ-QHLBDZCJSA-N 0 0 431.460 2.628 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000013482969 523970240 /nfs/dbraw/zinc/97/02/40/523970240.db2.gz WQTXBCXWLFPVDC-BOUXLOLZSA-N 0 0 427.497 2.798 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000004787762 523970515 /nfs/dbraw/zinc/97/05/15/523970515.db2.gz AVWUQCUEXPVDKZ-LLSQANQASA-N 0 0 431.460 2.628 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318451 524018552 /nfs/dbraw/zinc/01/85/52/524018552.db2.gz XHLAPHOKSAZYHF-SJYAKKJOSA-N 0 0 448.541 2.674 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020029239 524111309 /nfs/dbraw/zinc/11/13/09/524111309.db2.gz BSYAOPWQBQADSM-LJQANCHMSA-N 0 0 428.510 2.667 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1 ZINC000102750787 524295895 /nfs/dbraw/zinc/29/58/95/524295895.db2.gz AYMMYVGEGAHADT-NHFXJNLRSA-N 0 0 436.443 2.938 50 30 IFEARN COc1ccccc1C(=O)Oc1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21 ZINC000059464265 524362294 /nfs/dbraw/zinc/36/22/94/524362294.db2.gz DRRMOZRDODUACJ-OEAKJJBVSA-N 0 0 435.461 2.987 50 30 IFEARN C[C@H]1CN(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](C)O1 ZINC000035613147 524446714 /nfs/dbraw/zinc/44/67/14/524446714.db2.gz XXVSGJDBVQTJAT-IUCAKERBSA-N 0 0 433.374 2.837 50 30 IFEARN C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012870671 524530695 /nfs/dbraw/zinc/53/06/95/524530695.db2.gz XWMYRDORFMJNLB-SFHVURJKSA-N 0 0 426.542 2.595 50 30 IFEARN COc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013022809 524667160 /nfs/dbraw/zinc/66/71/60/524667160.db2.gz DUUFIOLHNNJTPF-UHFFFAOYSA-N 0 0 431.514 2.964 50 30 IFEARN Cc1ccc(Cn2c(N=NCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009007550 524767896 /nfs/dbraw/zinc/76/78/96/524767896.db2.gz UEPMQFZRRZUKRD-WYMPLXKRSA-N 0 0 436.903 2.890 50 30 IFEARN Cc1ccc(NC(=O)C(=O)Nc2ccnn2[C@H](C)C2CC2)cc1C(=O)N1CCOCC1 ZINC000328596673 525018436 /nfs/dbraw/zinc/01/84/36/525018436.db2.gz OJOWDNJRHMXQRW-OAHLLOKOSA-N 0 0 425.489 2.862 50 30 IFEARN C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000040063206 525124535 /nfs/dbraw/zinc/12/45/35/525124535.db2.gz RPFILEIGUYZNSL-INIZCTEOSA-N 0 0 449.467 2.770 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000012619372 525392135 /nfs/dbraw/zinc/39/21/35/525392135.db2.gz UBWCBXSAHNUFGW-FQEVSTJZSA-N 0 0 426.469 2.589 50 30 IFEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(Cc3cccs3)CC2)c1C#N ZINC000022792396 525682215 /nfs/dbraw/zinc/68/22/15/525682215.db2.gz SOPRSXCUXAHFGN-IBGZPJMESA-N 0 0 441.601 2.973 50 30 IFEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(Cc3cccs3)CC2)c1C#N ZINC000022792404 525684182 /nfs/dbraw/zinc/68/41/82/525684182.db2.gz SOPRSXCUXAHFGN-LJQANCHMSA-N 0 0 441.601 2.973 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1 ZINC000013470760 525781996 /nfs/dbraw/zinc/78/19/96/525781996.db2.gz JNJKDYHNACKWPJ-FQEVSTJZSA-N 0 0 426.469 2.507 50 30 IFEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 ZINC000012527067 525921135 /nfs/dbraw/zinc/92/11/35/525921135.db2.gz VSNSUUHITMXGQN-GOSISDBHSA-N 0 0 436.512 2.637 50 30 IFEARN COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCn2nc(C)cc2C)c1OC ZINC000082056139 525948558 /nfs/dbraw/zinc/94/85/58/525948558.db2.gz AKAKUQCGLDXUCX-SFHVURJKSA-N 0 0 429.521 2.705 50 30 IFEARN C[C@H](Oc1ccccc1C#N)C(=O)NCCN(C(=O)[C@H](C)Oc1ccccc1C#N)C1CC1 ZINC000058185594 525958949 /nfs/dbraw/zinc/95/89/49/525958949.db2.gz MZZOUBVYQRQEAP-ROUUACIJSA-N 0 0 446.507 2.772 50 30 IFEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000013240825 525963496 /nfs/dbraw/zinc/96/34/96/525963496.db2.gz FNSCGFVBHDMBTL-WYMPLXKRSA-N 0 0 436.903 2.890 50 30 IFEARN Cc1cnc2c(cccc2S(=O)(=O)NCCCc2nn3c(nc(C)cc3C)c2C#N)c1 ZINC000032913441 526170982 /nfs/dbraw/zinc/17/09/82/526170982.db2.gz ZTFGGKHWMROSAW-UHFFFAOYSA-N 0 0 434.525 2.986 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000013120609 526267721 /nfs/dbraw/zinc/26/77/21/526267721.db2.gz 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Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)s1 ZINC000009177983 526688136 /nfs/dbraw/zinc/68/81/36/526688136.db2.gz APTIKLOIFGANAM-WOOAAIBNSA-N 0 0 441.553 2.822 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1 ZINC000008896691 526690079 /nfs/dbraw/zinc/69/00/79/526690079.db2.gz YHYPGXADSMUFQI-SFHVURJKSA-N 0 0 445.516 2.810 50 30 IFEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCCC3)[C@@H]2C1 ZINC000035894762 526742326 /nfs/dbraw/zinc/74/23/26/526742326.db2.gz OHACOWNELMYPSW-REWPJTCUSA-N 0 0 431.496 2.956 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2=Cc3cc(Cl)ccc3OC2)CC1 ZINC000012899656 526749140 /nfs/dbraw/zinc/74/91/40/526749140.db2.gz CYYNKEZPHQLQLD-UHFFFAOYSA-N 0 0 443.912 2.521 50 30 IFEARN O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NCc1ccc(Cl)cc1 ZINC000003308518 526906906 /nfs/dbraw/zinc/90/69/06/526906906.db2.gz VICODIKPZYUPIX-JXMROGBWSA-N 0 0 432.826 2.857 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000102867623 526952792 /nfs/dbraw/zinc/95/27/92/526952792.db2.gz LQSVFXSMMXDBNT-GHNGSUTGSA-N 0 0 446.843 2.679 50 30 IFEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000013555405 526981063 /nfs/dbraw/zinc/98/10/63/526981063.db2.gz OGCXPNVUUKUQHM-BZHIBMDNSA-N 0 0 434.514 2.502 50 30 IFEARN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000021904657 527161302 /nfs/dbraw/zinc/16/13/02/527161302.db2.gz FWZONRYMRVGMGW-UHFFFAOYSA-N 0 0 433.555 2.837 50 30 IFEARN O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1nnc(-c2ccccc2)s1 ZINC000021704477 527287989 /nfs/dbraw/zinc/28/79/89/527287989.db2.gz UCFFMXNUFXCZAU-UHFFFAOYSA-N 0 0 443.554 2.800 50 30 IFEARN O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCOCC1 ZINC000013286399 527324584 /nfs/dbraw/zinc/32/45/84/527324584.db2.gz RCWZHJIBZMYXSU-PXLXIMEGSA-N 0 0 440.481 2.897 50 30 IFEARN O=[N+]([O-])c1cccc(Nc2nc(N=NCc3cccc(O)c3)nc(N3CCOCC3)n2)c1 ZINC000008872635 527391728 /nfs/dbraw/zinc/39/17/28/527391728.db2.gz MZBVXJWRPCCTEI-FYJGNVAPSA-N 0 0 436.432 2.512 50 30 IFEARN Cn1nc(-c2nc(-c3ccccc3)no2)c2c1CCN(S(=O)(=O)c1cccc(C#N)c1)C2 ZINC000033140868 527539603 /nfs/dbraw/zinc/53/96/03/527539603.db2.gz MANNRPDWUIWGPS-UHFFFAOYSA-N 0 0 446.492 2.756 50 30 IFEARN Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c1C#N ZINC000012698267 527545905 /nfs/dbraw/zinc/54/59/05/527545905.db2.gz APLGWXMHKDQMGC-JOCHJYFZSA-N 0 0 430.424 2.928 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000012322833 527605668 /nfs/dbraw/zinc/60/56/68/527605668.db2.gz GRCWMAMCKVXXFM-SFHVURJKSA-N 0 0 425.514 2.964 50 30 IFEARN COc1cc(C=NN2C(=S)N=NC2COc2ccccc2)cc(OC)c1OC(C)=O ZINC000001475900 555701522 /nfs/dbraw/zinc/70/15/22/555701522.db2.gz HLPVCJQRFDJRKM-SRZZPIQSSA-N 0 0 428.470 2.971 50 30 IFEARN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O ZINC000001619592 555706422 /nfs/dbraw/zinc/70/64/22/555706422.db2.gz QDLHCMPXEPAAMD-QAIWCSMKSA-N 0 0 428.437 2.536 50 30 investigational IFEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002227065 555759901 /nfs/dbraw/zinc/75/99/01/555759901.db2.gz POVQWNHPWGIDOR-LJQANCHMSA-N 0 0 431.496 2.753 50 30 IFEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000002256678 555762816 /nfs/dbraw/zinc/76/28/16/555762816.db2.gz SFQDFPKWDXEBOV-VULFUBBASA-N 0 0 432.484 2.824 50 30 IFEARN O=c1c(C=[NH+]CCCN2CCOCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000002766259 555814059 /nfs/dbraw/zinc/81/40/59/555814059.db2.gz ZIQABLOGHCRFRF-FSJBWODESA-N 0 0 439.463 2.935 50 30 IFEARN CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3CCOC)c1ccccc1C2=O ZINC000003646349 555943659 /nfs/dbraw/zinc/94/36/59/555943659.db2.gz IFUJKXHHOYFXTF-GOSISDBHSA-N 0 0 445.475 2.747 50 30 IFEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000004046547 555955285 /nfs/dbraw/zinc/95/52/85/555955285.db2.gz 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O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000008740800 556206622 /nfs/dbraw/zinc/20/66/22/556206622.db2.gz KIDQIZLXNCKBRB-YDJIHCHBSA-N 0 0 441.915 2.879 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000008858603 556227962 /nfs/dbraw/zinc/22/79/62/556227962.db2.gz SFPXOWZMJMUKMW-HXUWFJFHSA-N 0 0 426.469 2.589 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008871746 556229977 /nfs/dbraw/zinc/22/99/77/556229977.db2.gz UBWCBXSAHNUFGW-HXUWFJFHSA-N 0 0 426.469 2.589 50 30 IFEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009243615 556267095 /nfs/dbraw/zinc/26/70/95/556267095.db2.gz CEIWCEBCUAPZRE-OAQYLSRUSA-N 0 0 425.481 2.981 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000009370469 556286061 /nfs/dbraw/zinc/28/60/61/556286061.db2.gz OLOWPCQQIOWHFM-JOCHJYFZSA-N 0 0 436.508 2.996 50 30 IFEARN C=CCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccc(I)cc1 ZINC000013942615 556340045 /nfs/dbraw/zinc/34/00/45/556340045.db2.gz QQSUBXZIKUKPEK-LAVFMPCWSA-N 0 0 443.310 2.935 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1 ZINC000011913767 556376266 /nfs/dbraw/zinc/37/62/66/556376266.db2.gz VLQVCYPWTCDADF-DNVCBOLYSA-N 0 0 429.469 2.900 50 30 IFEARN C[C@H](OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C(=O)Nc1ccccc1C#N ZINC000032869289 556457614 /nfs/dbraw/zinc/45/76/14/556457614.db2.gz ZHBNEBNGTFPSPH-LBPRGKRZSA-N 0 0 427.379 2.839 50 30 IFEARN C=CCn1c(SCCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1 ZINC000032874005 556481935 /nfs/dbraw/zinc/48/19/35/556481935.db2.gz GIKFMIFYGXLURA-UHFFFAOYSA-N 0 0 429.502 2.943 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000013537163 556513175 /nfs/dbraw/zinc/51/31/75/556513175.db2.gz VEFVZNVBTCFRJZ-HXUWFJFHSA-N 0 0 426.469 2.507 50 30 IFEARN O=C1NC(=NS(=O)(=O)Cc2ccccc2)SC1=C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000015659921 556541504 /nfs/dbraw/zinc/54/15/04/556541504.db2.gz FBKNLCBRBAGIAI-CCEZHUSRSA-N 0 0 444.450 2.847 50 30 IFEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(CC)CC2CCN(c3ccccn3)CC2)c1 ZINC000072303661 556547881 /nfs/dbraw/zinc/54/78/81/556547881.db2.gz NSYKAHADBMIARR-UHFFFAOYSA-N 0 0 442.585 2.925 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834196 556568419 /nfs/dbraw/zinc/56/84/19/556568419.db2.gz IDJQZNDBBBHWMN-ONUMYQOESA-N 0 0 428.441 2.771 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000033834400 556568797 /nfs/dbraw/zinc/56/87/97/556568797.db2.gz BUWLAXHFOIPNJY-CFSSXQINSA-N 0 0 443.496 2.585 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000033936331 556569663 /nfs/dbraw/zinc/56/96/63/556569663.db2.gz AOGIKVKQUUQERL-QHLBDZCJSA-N 0 0 443.496 2.880 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000033936389 556569975 /nfs/dbraw/zinc/56/99/75/556569975.db2.gz 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429.469 2.900 50 30 IFEARN COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1 ZINC000252667105 556693483 /nfs/dbraw/zinc/69/34/83/556693483.db2.gz CSGUJPYGJDSPOZ-QHCPKHFHSA-N 0 0 447.560 2.899 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000013726755 556718396 /nfs/dbraw/zinc/71/83/96/556718396.db2.gz UCWPAPRLJNJMLS-IBGZPJMESA-N 0 0 446.500 2.806 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1F ZINC000013726161 556719335 /nfs/dbraw/zinc/71/93/35/556719335.db2.gz RNENADPGJJAQSR-IBGZPJMESA-N 0 0 446.500 2.806 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000013727391 556720594 /nfs/dbraw/zinc/72/05/94/556720594.db2.gz ADEHNAQJNATPAX-HXUWFJFHSA-N 0 0 435.484 2.900 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000013733683 556722458 /nfs/dbraw/zinc/72/24/58/556722458.db2.gz KLMNZGSQTSXNCK-NRFANRHFSA-N 0 0 449.511 2.911 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000019333054 556737835 /nfs/dbraw/zinc/73/78/35/556737835.db2.gz JMZUVLUWMKSLRS-FQEVSTJZSA-N 0 0 428.435 2.875 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000019638072 556836158 /nfs/dbraw/zinc/83/61/58/556836158.db2.gz ZXAAUXRFUHPKIQ-CYFNAFFESA-N 0 0 443.496 2.585 50 30 IFEARN C=CCn1c2ccccc2nc1SCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000008705475 556842696 /nfs/dbraw/zinc/84/26/96/556842696.db2.gz MYENOTJSDDXWBU-UHFFFAOYSA-N 0 0 427.530 2.846 50 30 IFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884197 556938206 /nfs/dbraw/zinc/93/82/06/556938206.db2.gz TXUUJIWSPQTMGH-SFHVURJKSA-N 0 0 443.481 2.567 50 30 IFEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020057304 556975018 /nfs/dbraw/zinc/97/50/18/556975018.db2.gz XJLFUGNETHAKPS-OAQYLSRUSA-N 0 0 440.496 2.897 50 30 IFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000020081928 556978599 /nfs/dbraw/zinc/97/85/99/556978599.db2.gz DOGLQFPTBTXKFR-LJQANCHMSA-N 0 0 428.510 2.754 50 30 IFEARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000011242082 556997587 /nfs/dbraw/zinc/99/75/87/556997587.db2.gz LUKGGPMMNUKZSX-MRXNPFEDSA-N 0 0 441.509 2.529 50 30 IFEARN Cc1ccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)N2CCOCC2)cc1 ZINC000023106960 557001742 /nfs/dbraw/zinc/00/17/42/557001742.db2.gz ZRHDCVJOIVCIRQ-FQEVSTJZSA-N 0 0 426.904 2.648 50 30 IFEARN COc1ccc(/N=C2\SC(CC(N)=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000020247984 557003340 /nfs/dbraw/zinc/00/33/40/557003340.db2.gz TZYSWEDZJIKKCL-MAVBTGMRSA-N 0 0 443.525 2.762 50 30 IFEARN COc1ccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(C)c3C)[nH]2)cc1OC ZINC000020294198 557006238 /nfs/dbraw/zinc/00/62/38/557006238.db2.gz HAFBZSISEUADRY-AWQFTUOYSA-N 0 0 429.506 2.593 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)c1 ZINC000046131243 557039758 /nfs/dbraw/zinc/03/97/58/557039758.db2.gz UCCBXQHDHGYNKQ-KRWDZBQOSA-N 0 0 425.441 2.579 50 30 IFEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCOCC1 ZINC000046133557 557040079 /nfs/dbraw/zinc/04/00/79/557040079.db2.gz OJITWQXOKNOPGY-UHFFFAOYSA-N 0 0 444.919 2.907 50 30 IFEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(OC)c(Cl)c2)c1 ZINC000046134514 557041199 /nfs/dbraw/zinc/04/11/99/557041199.db2.gz QLXKBBXWGRNUSD-UHFFFAOYSA-N 0 0 446.935 2.887 50 30 IFEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000010923715 557112308 /nfs/dbraw/zinc/11/23/08/557112308.db2.gz PIYBMGKTZNWQDK-UHFFFAOYSA-N 0 0 436.420 2.952 50 30 IFEARN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C(=O)c2ccco2)CC1 ZINC000049662132 557117269 /nfs/dbraw/zinc/11/72/69/557117269.db2.gz MHISSMBNWCQCTD-NMZYUWLUSA-N 0 0 428.529 2.564 50 30 IFEARN CCOC(=O)C[C@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccc(OC)cc1 ZINC000098087252 557123772 /nfs/dbraw/zinc/12/37/72/557123772.db2.gz 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Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100879720 557197924 /nfs/dbraw/zinc/19/79/24/557197924.db2.gz BUFISGHYZHKMEO-NNGLLJABSA-N 0 0 431.495 2.818 50 30 IFEARN C#CCNC(=O)CN1CCN(C(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)CC1 ZINC000072255188 557231209 /nfs/dbraw/zinc/23/12/09/557231209.db2.gz ROBOHVAFRIKASR-OAQYLSRUSA-N 0 0 449.942 2.894 50 30 IFEARN COC(=O)C[C@@H](c1cccc(O)c1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406311 557239870 /nfs/dbraw/zinc/23/98/70/557239870.db2.gz GVVSVYQWVZEKFI-NFBGKYEXSA-N 0 0 425.437 2.542 50 30 IFEARN CC(=O)Oc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000018203190 557251554 /nfs/dbraw/zinc/25/15/54/557251554.db2.gz GBBAMAJQZJDIRS-KRWDZBQOSA-N 0 0 447.476 2.634 50 30 IFEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000100570196 557265007 /nfs/dbraw/zinc/26/50/07/557265007.db2.gz ADOGPUFGFUQERC-RWUVGJFLSA-N 0 0 425.510 2.784 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 ZINC000101300323 557270765 /nfs/dbraw/zinc/27/07/65/557270765.db2.gz HMUDZNXMYCOGQN-SCQYRGFBSA-N 0 0 434.514 2.678 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313544 557272104 /nfs/dbraw/zinc/27/21/04/557272104.db2.gz LNAFOSRCYQULOM-QSDHIIRHSA-N 0 0 430.551 2.929 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1 ZINC000101314113 557272473 /nfs/dbraw/zinc/27/24/73/557272473.db2.gz XNIUUHWTDJCDGW-FZVFMAQTSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000101314117 557272520 /nfs/dbraw/zinc/27/25/20/557272520.db2.gz XNIUUHWTDJCDGW-SJYAKKJOSA-N 0 0 448.541 2.674 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000101316121 557290030 /nfs/dbraw/zinc/29/00/30/557290030.db2.gz COIRAZHAZULBNA-LIUKBUMOSA-N 0 0 443.496 2.967 50 30 IFEARN N#Cc1cccc(NC(=O)c2sc(Nc3ccccc3)c(C(=O)N3CCOCC3)c2N)c1 ZINC000101754305 557296994 /nfs/dbraw/zinc/29/69/94/557296994.db2.gz LIWXLLILVCAUCR-FQEVSTJZSA-N 0 0 447.520 2.814 50 30 IFEARN CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)CC1 ZINC000014111245 557304307 /nfs/dbraw/zinc/30/43/07/557304307.db2.gz VKVKZIJGHZEEBU-UHFFFAOYSA-N 0 0 432.933 2.790 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 ZINC000014250358 557330152 /nfs/dbraw/zinc/33/01/52/557330152.db2.gz MUIIHEFBHLZHHY-UHFFFAOYSA-N 0 0 441.538 2.708 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)c1 ZINC000102500452 557337861 /nfs/dbraw/zinc/33/78/61/557337861.db2.gz DVOGWZRODILKCG-NHFXJNLRSA-N 0 0 442.537 2.819 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000102500460 557337928 /nfs/dbraw/zinc/33/79/28/557337928.db2.gz DVOGWZRODILKCG-YDJIHCHBSA-N 0 0 442.537 2.819 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1 ZINC000102501217 557338179 /nfs/dbraw/zinc/33/81/79/557338179.db2.gz HOOVTMMSAFSJOT-HOGKFDNTSA-N 0 0 436.508 2.839 50 30 IFEARN O=C(CCCN1C(=O)c2ccccc2C1=O)C1=C(NCCO)C[C@H](c2ccccc2)CC1=O ZINC000100168050 557340857 /nfs/dbraw/zinc/34/08/57/557340857.db2.gz HVLIZCQSPYEAPJ-SFHVURJKSA-N 0 0 446.503 2.615 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102626906 557360349 /nfs/dbraw/zinc/36/03/49/557360349.db2.gz NWMLDMIGNOHKCC-FZVFMAQTSA-N 0 0 448.541 2.674 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2OC)cc1 ZINC000102627186 557360355 /nfs/dbraw/zinc/36/03/55/557360355.db2.gz RPKFLRWOSPETBO-MRJHHRETSA-N 0 0 441.480 2.525 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC ZINC000102653077 557361676 /nfs/dbraw/zinc/36/16/76/557361676.db2.gz YTSOEPRJNHAFCH-MSBDTBHYSA-N 0 0 432.523 2.619 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102735020 557372454 /nfs/dbraw/zinc/37/24/54/557372454.db2.gz MHHKQPLBCIJZJJ-NHFXJNLRSA-N 0 0 428.460 2.826 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102741736 557376432 /nfs/dbraw/zinc/37/64/32/557376432.db2.gz PWPRDWWORAHHCH-JBCNATCCSA-N 0 0 449.511 2.754 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1F ZINC000102742785 557376762 /nfs/dbraw/zinc/37/67/62/557376762.db2.gz GFINGEAUNYWPCQ-NHFXJNLRSA-N 0 0 436.443 2.938 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000102737230 557379487 /nfs/dbraw/zinc/37/94/87/557379487.db2.gz MXCKWFWLGSMXIV-WOOAAIBNSA-N 0 0 446.500 2.650 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)c(OC)c1 ZINC000102739383 557380280 /nfs/dbraw/zinc/38/02/80/557380280.db2.gz WMGULATZGCWYNP-MRJHHRETSA-N 0 0 448.479 2.807 50 30 IFEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102803446 557385479 /nfs/dbraw/zinc/38/54/79/557385479.db2.gz RWLZOTUIGRWEKO-MRJHHRETSA-N 0 0 429.432 2.870 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)N[C@H](c3nccn3C)c3cccc(OC)c3)cc2C1=O ZINC000024019473 557390883 /nfs/dbraw/zinc/39/08/83/557390883.db2.gz ARMJANFPAFOXOI-FQEVSTJZSA-N 0 0 430.464 2.730 50 30 IFEARN COc1ccc(C=Nn2[n-][n+](Cc3ccccc3)c(C(=O)NCc3ccccc3)c2=O)cc1 ZINC000033436098 557397645 /nfs/dbraw/zinc/39/76/45/557397645.db2.gz DTBQYOSXMHQQEV-WPWMEQJKSA-O 0 0 442.499 2.745 50 30 IFEARN C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000013956123 557397878 /nfs/dbraw/zinc/39/78/78/557397878.db2.gz XNVKYZAYWFGKCZ-UHFFFAOYSA-N 0 0 440.554 2.783 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102892364 557405658 /nfs/dbraw/zinc/40/56/58/557405658.db2.gz SDCRPMXUHZXUPJ-SELCWUDQSA-N 0 0 446.843 2.679 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102924760 557409709 /nfs/dbraw/zinc/40/97/09/557409709.db2.gz RJPJZILDJAHSKP-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN CCc1ccc([C@@H](C#N)N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 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/nfs/dbraw/zinc/85/89/15/557858915.db2.gz LKJPYSCBVHEWIU-QGZVFWFLSA-N 0 0 430.379 2.880 50 30 fda IFEARN O=C(NCCc1ccc(Cl)cc1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000002686748 562929782 /nfs/dbraw/zinc/92/97/82/562929782.db2.gz FREANBBOAHARMD-QZTJIDSGSA-N 0 0 449.985 2.802 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1 ZINC000008995762 562966498 /nfs/dbraw/zinc/96/64/98/562966498.db2.gz OVKZVYYHRRGHMQ-OFMQPQJISA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009410121 562970302 /nfs/dbraw/zinc/97/03/02/562970302.db2.gz KTZCDXBHUWAOHZ-KJODZNIWSA-N 0 0 446.550 2.615 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1 ZINC000009510819 562972714 /nfs/dbraw/zinc/97/27/14/562972714.db2.gz FRNHSCMVRMEJEB-ZGEZHBPMSA-N 0 0 435.354 2.774 50 30 IFEARN COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009579689 562973483 /nfs/dbraw/zinc/97/34/83/562973483.db2.gz LNAFOSRCYQULOM-DBWZVEGISA-N 0 0 430.551 2.929 50 30 IFEARN O=C(NCc1ccccc1Cl)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860305 562977528 /nfs/dbraw/zinc/97/75/28/562977528.db2.gz UKLDOBYWYSUMER-SJORKVTESA-N 0 0 435.958 2.760 50 30 IFEARN CCN(C(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)c1ccccc1 ZINC000009860576 562977626 /nfs/dbraw/zinc/97/76/26/562977626.db2.gz JEBGLASJWQHLRF-RBUKOAKNSA-N 0 0 429.567 2.772 50 30 IFEARN N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000036379493 563093624 /nfs/dbraw/zinc/09/36/24/563093624.db2.gz FSWUAQZEVKOTLN-UHFFFAOYSA-N 0 0 440.550 2.718 50 30 aggregator IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102883509 568621790 /nfs/dbraw/zinc/62/17/90/568621790.db2.gz JHJLVAAHOQHTKN-JBCNATCCSA-N 0 0 433.464 2.582 50 30 IFEARN CCN(CC(=O)Nc1cccc(OC)c1)C(=O)CCc1c(C)nc2c(C#N)cnn2c1C ZINC000025116180 568636855 /nfs/dbraw/zinc/63/68/55/568636855.db2.gz 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C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000001904406 568834371 /nfs/dbraw/zinc/83/43/71/568834371.db2.gz DWKYRZLNAXBYHW-WZMONFQBSA-N 0 0 428.539 2.673 50 30 IFEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2 ZINC000015828191 568841198 /nfs/dbraw/zinc/84/11/98/568841198.db2.gz YZUHWPUGSUQVFG-UHFFFAOYSA-N 0 0 430.892 2.599 50 30 IFEARN C=CCn1cnnc1SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1 ZINC000025460474 568861953 /nfs/dbraw/zinc/86/19/53/568861953.db2.gz CVIJWOBDMUOBCT-SFHVURJKSA-N 0 0 425.514 2.912 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012936911 568865960 /nfs/dbraw/zinc/86/59/60/568865960.db2.gz XFKUQJKCDUDPSK-UHFFFAOYSA-N 0 0 437.443 2.653 50 30 IFEARN COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000016154198 568871957 /nfs/dbraw/zinc/87/19/57/568871957.db2.gz MUZXRNMJJDULMP-UHFFFAOYSA-N 0 0 435.527 2.542 50 30 IFEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc2c(c1)OCO2 ZINC000006445436 568907480 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COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000013041326 569307594 /nfs/dbraw/zinc/30/75/94/569307594.db2.gz RMBWBTIZHCYFTJ-UHFFFAOYSA-N 0 0 439.493 2.884 50 30 IFEARN CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000019852460 569330364 /nfs/dbraw/zinc/33/03/64/569330364.db2.gz IRKFJADOUXAINA-UHFFFAOYSA-N 0 0 446.602 2.673 50 30 IFEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000020189608 569355676 /nfs/dbraw/zinc/35/56/76/569355676.db2.gz SAYVUDUVZUBFES-JJNABOQBSA-N 0 0 433.508 2.782 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2OC)c([O-])c1 ZINC000020309837 569359801 /nfs/dbraw/zinc/35/98/01/569359801.db2.gz QDAORIXMCJGXMG-NRFANRHFSA-N 0 0 440.496 2.939 50 30 IFEARN COc1ccc(CNC(=O)C[C@@H]2N=C3c4ccccc4N=C(SCC#N)N3C2=O)cc1 ZINC000020643268 569374758 /nfs/dbraw/zinc/37/47/58/569374758.db2.gz NZDYLDHXZJPLNZ-SFHVURJKSA-N 0 0 433.493 2.617 50 30 IFEARN C=CCN1C(=O)[C@@H](CC(C)C)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000096279817 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Cc1oc(-c2nc(C#N)c(N3CCOCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040267762 569497460 /nfs/dbraw/zinc/49/74/60/569497460.db2.gz UURNWOHCFARWPE-UHFFFAOYSA-N 0 0 428.470 2.776 50 30 IFEARN Cc1oc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C ZINC000040268131 569497501 /nfs/dbraw/zinc/49/75/01/569497501.db2.gz ZNMJGCYGBLJGEA-UHFFFAOYSA-N 0 0 441.513 2.692 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009125319 569504675 /nfs/dbraw/zinc/50/46/75/569504675.db2.gz FJNCGSYPYUZOET-GOSISDBHSA-N 0 0 447.900 2.547 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009130727 569506088 /nfs/dbraw/zinc/50/60/88/569506088.db2.gz WOQMVGKRRMNXGZ-NVXWUHKLSA-N 0 0 432.885 2.500 50 30 IFEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009165207 569508797 /nfs/dbraw/zinc/50/87/97/569508797.db2.gz IBMZLBSRJHLLIK-SGWCAAJKSA-N 0 0 445.454 2.746 50 30 IFEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000009186726 569510266 /nfs/dbraw/zinc/51/02/66/569510266.db2.gz GTDSUVHGKREZPF-YDJIHCHBSA-N 0 0 428.460 2.871 50 30 IFEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009187235 569510329 /nfs/dbraw/zinc/51/03/29/569510329.db2.gz NIYTZZUAUHJQEA-ZGNYSXHWSA-N 0 0 442.868 2.607 50 30 IFEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009187233 569510343 /nfs/dbraw/zinc/51/03/43/569510343.db2.gz NIYTZZUAUHJQEA-YDGRJCAWSA-N 0 0 442.868 2.607 50 30 IFEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O ZINC000009253145 569516137 /nfs/dbraw/zinc/51/61/37/569516137.db2.gz KXKYVNHTMXGVNV-UHFFFAOYSA-N 0 0 431.901 2.907 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009274436 569518164 /nfs/dbraw/zinc/51/81/64/569518164.db2.gz FWGVVEPHQDENLZ-YDJIHCHBSA-N 0 0 442.537 2.901 50 30 IFEARN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000009295444 569520372 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NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc21 ZINC000032577596 556404554 /nfs/dbraw/zinc/40/45/54/556404554.db2.gz LYRYZZOHURSEKA-WNFQYIGGSA-N 0 0 425.297 2.746 50 30 IFEARN CN(CCC#N)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCCC3)c(O)c2c1 ZINC000004396683 556416128 /nfs/dbraw/zinc/41/61/28/556416128.db2.gz NNKSNOPKGLLSGL-UHFFFAOYSA-N 0 0 430.530 2.515 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2c3ccccc3oc2C(=O)OCC)cc1 ZINC000032868709 556449159 /nfs/dbraw/zinc/44/91/59/556449159.db2.gz GTZUDHRCIOWWPZ-UHFFFAOYSA-N 0 0 441.461 2.878 50 30 IFEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 ZINC000032885694 556510248 /nfs/dbraw/zinc/51/02/48/556510248.db2.gz IYEMKDZEXNMSGZ-STQMWFEESA-N 0 0 429.546 2.500 50 30 IFEARN COc1ccc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1COC(C)=O ZINC000032573565 556540911 /nfs/dbraw/zinc/54/09/11/556540911.db2.gz QXHUGOOGLMSUOM-GRSHGNNSSA-N 0 0 441.303 2.833 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000015890558 556561548 /nfs/dbraw/zinc/56/15/48/556561548.db2.gz ZZFYXUMJVVZPPL-RIFXBLHOSA-N 0 0 438.571 2.886 50 30 IFEARN COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000015894492 556562207 /nfs/dbraw/zinc/56/22/07/556562207.db2.gz MNYIMFIXJMNPHN-GSMFSZRYSA-N 0 0 430.551 2.929 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C(C)=O)cc2)cc1 ZINC000015952050 556568872 /nfs/dbraw/zinc/56/88/72/556568872.db2.gz PUFSSVYCILJFJH-DBWZVEGISA-N 0 0 444.534 2.813 50 30 IFEARN COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1 ZINC000016314858 556600094 /nfs/dbraw/zinc/60/00/94/556600094.db2.gz UBYLEKSHKZQGFV-UHFFFAOYSA-N 0 0 437.562 2.669 50 30 IFEARN CC(C)N1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2C1 ZINC000011726319 556648752 /nfs/dbraw/zinc/64/87/52/556648752.db2.gz UZYYRPMFRHTIRL-UHFFFAOYSA-N 0 0 432.571 2.889 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011851609 556661385 /nfs/dbraw/zinc/66/13/85/556661385.db2.gz CXESZFMYWRZCEV-SLNYWTKHSA-N 0 0 447.538 2.733 50 30 IFEARN CCc1ccc(-c2c[nH]nc2C=Nn2cnnc2SCn2ccc(C(=O)OC)n2)cc1 ZINC000017100222 556665169 /nfs/dbraw/zinc/66/51/69/556665169.db2.gz BHDFQQOSLUAZPB-FOKLQQMPSA-N 0 0 436.501 2.846 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000013726752 556718386 /nfs/dbraw/zinc/71/83/86/556718386.db2.gz UCWPAPRLJNJMLS-LJQANCHMSA-N 0 0 446.500 2.806 50 30 IFEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000013733114 556721108 /nfs/dbraw/zinc/72/11/08/556721108.db2.gz HMCSVKCXMABIOK-LJQANCHMSA-N 0 0 444.919 2.590 50 30 IFEARN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](c2ccc(Br)cc2)N2CCCN32)cc1 ZINC000136649012 556826484 /nfs/dbraw/zinc/82/64/84/556826484.db2.gz CBMAMNOFCPYNPT-GBESFXJTSA-N 0 0 437.297 2.856 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019638182 556836122 /nfs/dbraw/zinc/83/61/22/556836122.db2.gz ZTTUZRARXLILAA-UOXRKKOCSA-N 0 0 443.496 2.880 50 30 IFEARN CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl ZINC000008851113 556850017 /nfs/dbraw/zinc/85/00/17/556850017.db2.gz WAFVCOCXBRCICZ-CQSZACIVSA-N 0 0 449.916 2.740 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000020028969 556967890 /nfs/dbraw/zinc/96/78/90/556967890.db2.gz PGJRKXDZAYCQCM-JVMOKEISSA-N 0 0 427.453 2.591 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020057387 556975026 /nfs/dbraw/zinc/97/50/26/556975026.db2.gz WJFAHCGEFXIFKR-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1 ZINC000020065305 556978197 /nfs/dbraw/zinc/97/81/97/556978197.db2.gz YZZCKMFKMRNVOD-LJQANCHMSA-N 0 0 428.510 2.754 50 30 IFEARN C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[nH]2)s1 ZINC000020161162 556993625 /nfs/dbraw/zinc/99/36/25/556993625.db2.gz REBDHICHIXKMAP-CAOOACKPSA-N 0 0 448.559 2.817 50 30 IFEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020265383 557004373 /nfs/dbraw/zinc/00/43/73/557004373.db2.gz HNIWKJWYIXIZOX-NRFANRHFSA-N 0 0 440.496 2.979 50 30 IFEARN CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[nH]2)c1 ZINC000020310203 557007418 /nfs/dbraw/zinc/00/74/18/557007418.db2.gz XYKCKIPMLVCEGU-KEBDBYFISA-N 0 0 425.474 2.646 50 30 IFEARN C[C@@H]1CN(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)O1 ZINC000020421157 557015073 /nfs/dbraw/zinc/01/50/73/557015073.db2.gz XXVSGJDBVQTJAT-RKDXNWHRSA-N 0 0 433.374 2.837 50 30 IFEARN O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)Nc1nncs1 ZINC000020436766 557016530 /nfs/dbraw/zinc/01/65/30/557016530.db2.gz VGTIMNDRSYNQSH-PJQLUOCWSA-N 0 0 439.324 2.596 50 30 IFEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(Cc2ccccc2F)CC1 ZINC000046021923 557021227 /nfs/dbraw/zinc/02/12/27/557021227.db2.gz QMFDOKJEEMLORX-UHFFFAOYSA-N 0 0 428.508 2.955 50 30 IFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046074429 557030693 /nfs/dbraw/zinc/03/06/93/557030693.db2.gz NYWGZEVRTYUJOM-SECBINFHSA-N 0 0 435.303 2.875 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)c1 ZINC000046126130 557038154 /nfs/dbraw/zinc/03/81/54/557038154.db2.gz VIKQBCQIHDHQLJ-UHFFFAOYSA-N 0 0 432.436 2.995 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)cc(C)c2)c1 ZINC000046134585 557041256 /nfs/dbraw/zinc/04/12/56/557041256.db2.gz SRUPWRQRRJMISG-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCN2CCOCC2)cc1OC ZINC000046134983 557041599 /nfs/dbraw/zinc/04/15/99/557041599.db2.gz YEHVTUSOJJLMKZ-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135076 557041845 /nfs/dbraw/zinc/04/18/45/557041845.db2.gz HCLAILZDOXYCGR-UHFFFAOYSA-N 0 0 438.528 2.550 50 30 IFEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1OC ZINC000046132342 557042378 /nfs/dbraw/zinc/04/23/78/557042378.db2.gz AAWHBAKYVZWIIS-INIZCTEOSA-N 0 0 427.457 2.809 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046132642 557042689 /nfs/dbraw/zinc/04/26/89/557042689.db2.gz VDLHPHPKPDEJSO-KRWDZBQOSA-N 0 0 441.484 2.852 50 30 IFEARN C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)s1 ZINC000002671190 557119471 /nfs/dbraw/zinc/11/94/71/557119471.db2.gz YSWBYHISGSQCJA-ZDUSSCGKSA-N 0 0 440.572 2.526 50 30 IFEARN CCOC(=O)Cc1nnc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n1Cc1ccco1 ZINC000023936170 557126615 /nfs/dbraw/zinc/12/66/15/557126615.db2.gz HVUMODFJWVXKRS-AWEZNQCLSA-N 0 0 445.526 2.759 50 30 IFEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCCCCC3)cs2)cc1 ZINC000024716065 557160429 /nfs/dbraw/zinc/16/04/29/557160429.db2.gz DIORMGHJVNKNTM-UHFFFAOYSA-N 0 0 447.586 2.963 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OC(C)C)cc1 ZINC000100875754 557197322 /nfs/dbraw/zinc/19/73/22/557197322.db2.gz FDBRTVSJMAKWPH-XDOYNYLZSA-N 0 0 429.523 2.512 50 30 IFEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100909624 557199950 /nfs/dbraw/zinc/19/99/50/557199950.db2.gz FDIAFTGNDQNPFT-MRCUWXFGSA-N 0 0 431.539 2.889 50 30 IFEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100910012 557199968 /nfs/dbraw/zinc/19/99/68/557199968.db2.gz JRKGUOZXLJICEI-DQRAZIAOSA-N 0 0 443.550 2.726 50 30 IFEARN C#CCNC(=O)CN1CCN(C(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)CC1 ZINC000072255186 557231054 /nfs/dbraw/zinc/23/10/54/557231054.db2.gz ROBOHVAFRIKASR-NRFANRHFSA-N 0 0 449.942 2.894 50 30 IFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@H]2CN3CCC2CC3)C[C@H]1C ZINC000604404404 557247261 /nfs/dbraw/zinc/24/72/61/557247261.db2.gz GLGROFBUNPJERR-KWDRZOKMSA-N 0 0 446.931 2.848 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000101300137 557270777 /nfs/dbraw/zinc/27/07/77/557270777.db2.gz SRXUFPVRMLGELQ-ANUZPMASSA-N 0 0 443.594 2.905 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313514 557272101 /nfs/dbraw/zinc/27/21/01/557272101.db2.gz PWUHOAARLAHRDH-SCQYRGFBSA-N 0 0 434.514 2.678 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313519 557272190 /nfs/dbraw/zinc/27/21/90/557272190.db2.gz PWUHOAARLAHRDH-QNWGQDPCSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314241 557272524 /nfs/dbraw/zinc/27/25/24/557272524.db2.gz MCCRUAQZZGEOSB-DZNXQGIDSA-N 0 0 436.505 2.805 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314336 557272911 /nfs/dbraw/zinc/27/29/11/557272911.db2.gz VCPBGZRPZCENNF-PPFPCCQSSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318833 557273115 /nfs/dbraw/zinc/27/31/15/557273115.db2.gz GCYBWGDTYIVFQA-VAIHUBBGSA-N 0 0 446.550 2.548 50 30 IFEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000014015508 557281068 /nfs/dbraw/zinc/28/10/68/557281068.db2.gz LYIHNNWMBZSKIV-UHFFFAOYSA-N 0 0 441.431 2.620 50 30 IFEARN CCCCCCCCCCCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO ZINC000101360526 557291812 /nfs/dbraw/zinc/29/18/12/557291812.db2.gz NXLFPCFLIXFFRH-LDVJMBRRSA-N 0 0 447.657 2.800 50 30 IFEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000102369182 557318759 /nfs/dbraw/zinc/31/87/59/557318759.db2.gz MJSJPYRTPCCCCJ-MRJHHRETSA-N 0 0 440.496 2.821 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000102433053 557322604 /nfs/dbraw/zinc/32/26/04/557322604.db2.gz IOIOGHYDSBNBKB-JBCNATCCSA-N 0 0 440.496 2.701 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3cccc(Cl)c3)CC2)cc1 ZINC000014242540 557328079 /nfs/dbraw/zinc/32/80/79/557328079.db2.gz ZXQOEBQEMVKVIY-UHFFFAOYSA-N 0 0 431.945 2.971 50 30 IFEARN Cc1ccc(S(=O)(=O)N/N=C2\c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000100140095 557333972 /nfs/dbraw/zinc/33/39/72/557333972.db2.gz HBHLBVHNWBMPRC-YYDJUVGSSA-N 0 0 448.504 2.663 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000102495391 557335648 /nfs/dbraw/zinc/33/56/48/557335648.db2.gz ADZDURRKDMPRIO-PGVNHDJNSA-N 0 0 442.479 2.746 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 ZINC000102533299 557344265 /nfs/dbraw/zinc/34/42/65/557344265.db2.gz FQNTVXYPHPBUMC-MRJHHRETSA-N 0 0 439.464 2.925 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102590233 557356658 /nfs/dbraw/zinc/35/66/58/557356658.db2.gz SBLVDECGMACIPU-NJOYMBDGSA-N 0 0 430.551 2.535 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000102600185 557357779 /nfs/dbraw/zinc/35/77/79/557357779.db2.gz UYQBRZKVAVGRDQ-JBCNATCCSA-N 0 0 440.471 2.675 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000102706425 557366508 /nfs/dbraw/zinc/36/65/08/557366508.db2.gz CMPKKJACVUPIKR-FCQICNGXSA-N 0 0 447.896 2.654 50 30 IFEARN COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102677139 557368075 /nfs/dbraw/zinc/36/80/75/557368075.db2.gz IVDOLNLDQFVSJZ-ANUZPMASSA-N 0 0 444.578 2.925 50 30 IFEARN NC(=NOCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 ZINC000023656374 557370927 /nfs/dbraw/zinc/37/09/27/557370927.db2.gz ABYLHQCSCDBMMI-UHFFFAOYSA-N 0 0 430.530 2.527 50 30 IFEARN CCOc1ccccc1N1C[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023805384 557375517 /nfs/dbraw/zinc/37/55/17/557375517.db2.gz PJRMZOASMWOCKZ-NRFANRHFSA-N 0 0 432.524 2.654 50 30 IFEARN CCOc1ccccc1N1C[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1=O ZINC000023805386 557375660 /nfs/dbraw/zinc/37/56/60/557375660.db2.gz PJRMZOASMWOCKZ-OAQYLSRUSA-N 0 0 432.524 2.654 50 30 IFEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NC[C@@H]2CCCO2)SC1=S ZINC000102823197 557393815 /nfs/dbraw/zinc/39/38/15/557393815.db2.gz GFSQQTRIILEMIE-JMRXEAOASA-N 0 0 428.539 2.673 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1C ZINC000102858751 557399504 /nfs/dbraw/zinc/39/95/04/557399504.db2.gz FKJUQGSRCGUZJH-QOJBNDRUSA-N 0 0 446.463 2.830 50 30 IFEARN O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccccn2)N1 ZINC000100326830 557399629 /nfs/dbraw/zinc/39/96/29/557399629.db2.gz ZRFQVLCSKNLVJP-SFHLNBCPSA-N 0 0 435.439 2.865 50 30 IFEARN Nc1nonc1C(=O)NCC/N=C/c1cc(Cc2ccccc2)cc(Br)c1O ZINC000100334618 557400253 /nfs/dbraw/zinc/40/02/53/557400253.db2.gz FNTXZPIFHIHNPC-SSDVNMTOSA-N 0 0 444.289 2.560 50 30 IFEARN C=CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000100418484 557402158 /nfs/dbraw/zinc/40/21/58/557402158.db2.gz PLDALURANPPYEY-GOSISDBHSA-N 0 0 427.460 2.814 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102895604 557406423 /nfs/dbraw/zinc/40/64/23/557406423.db2.gz KKVIRWWAXCRAKP-GHNGSUTGSA-N 0 0 446.843 2.679 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102878038 557407077 /nfs/dbraw/zinc/40/70/77/557407077.db2.gz CHYRLDFLKCSOMQ-JBCNATCCSA-N 0 0 433.464 2.582 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccncc1 ZINC000102930667 557414003 /nfs/dbraw/zinc/41/40/03/557414003.db2.gz HOZDJLGTBDWIEX-NHFXJNLRSA-N 0 0 441.915 2.879 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000103881190 557442624 /nfs/dbraw/zinc/44/26/24/557442624.db2.gz VKEPOTGEVMTGKG-JBCNATCCSA-N 0 0 440.496 2.701 50 30 IFEARN CC(=[NH+]CCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000110987709 557528050 /nfs/dbraw/zinc/52/80/50/557528050.db2.gz UAUAROVLVYUYIA-FMCGGJTJSA-N 0 0 439.463 2.935 50 30 IFEARN C=CCN1CCN(C(=O)c2coc(CN3CCC(C(C)=O)(c4ccccc4)CC3)n2)CC1 ZINC000034685148 557848410 /nfs/dbraw/zinc/84/84/10/557848410.db2.gz QFKUYSBWGWWJGI-UHFFFAOYSA-N 0 0 436.556 2.741 50 30 IFEARN COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018283802 560094341 /nfs/dbraw/zinc/09/43/41/560094341.db2.gz SRNHKDNMPLHNHG-HNNXBMFYSA-N 0 0 427.457 2.702 50 30 biogenic,in-vitro IFEARN C#CCn1c2sc3c(c2c(=O)n(-c2cccc(Cl)c2C)c1=O)CCN(C(C)=O)C3 ZINC000008604741 562956418 /nfs/dbraw/zinc/95/64/18/562956418.db2.gz CVTVCCCRXDXRDT-UHFFFAOYSA-N 0 0 427.913 2.714 50 30 IFEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000008686392 562962817 /nfs/dbraw/zinc/96/28/17/562962817.db2.gz SHYFJMRMOTUTMX-LXGFNABISA-N 0 0 448.306 2.731 50 30 aggregator IFEARN CNC(=O)N(O)[C@@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951469 562966263 /nfs/dbraw/zinc/96/62/63/562966263.db2.gz VZMLHRHMLYUXOR-MIUNIBSDSA-N 0 0 433.353 2.958 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC ZINC000009130588 562967652 /nfs/dbraw/zinc/96/76/52/562967652.db2.gz IUSFZFOBVFULRE-ARAAEYRJSA-N 0 0 446.550 2.615 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1 ZINC000009409464 562970271 /nfs/dbraw/zinc/97/02/71/562970271.db2.gz 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2.774 50 30 IFEARN O=C(NCCc1ccc(Cl)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860327 562977475 /nfs/dbraw/zinc/97/74/75/562977475.db2.gz MZESGTJKRSAGLZ-ROUUACIJSA-N 0 0 449.985 2.802 50 30 IFEARN O=C(NCc1ccccc1Cl)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860307 562977479 /nfs/dbraw/zinc/97/74/79/562977479.db2.gz UKLDOBYWYSUMER-IAGOWNOFSA-N 0 0 435.958 2.760 50 30 IFEARN CCOc1ccccc1NC(=O)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860358 562977489 /nfs/dbraw/zinc/97/74/89/562977489.db2.gz SNRXGEHVMPTLFL-FUHWJXTLSA-N 0 0 431.539 2.827 50 30 IFEARN CCOc1ccccc1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860355 562977532 /nfs/dbraw/zinc/97/75/32/562977532.db2.gz SNRXGEHVMPTLFL-AEFFLSMTSA-N 0 0 431.539 2.827 50 30 IFEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 ZINC000011716899 562979129 /nfs/dbraw/zinc/97/91/29/562979129.db2.gz DEHXNIHDWMBMAT-HXUWFJFHSA-N 0 0 441.572 2.908 50 30 IFEARN 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N#Cc1nc2c(nc1C#N)n(Cc1cccnc1)c(N)c2S(=O)(=O)c1ccc(Cl)cc1 ZINC000009156355 569508367 /nfs/dbraw/zinc/50/83/67/569508367.db2.gz UWCAXDQOPRJEPS-UHFFFAOYSA-N 0 0 449.883 2.686 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000009186507 569510167 /nfs/dbraw/zinc/51/01/67/569510167.db2.gz KBZYWILYYCODEP-LJQANCHMSA-N 0 0 428.510 2.667 50 30 IFEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009312315 569521863 /nfs/dbraw/zinc/52/18/63/569521863.db2.gz NCXSNFJTSWVOFE-DHRITJCHSA-N 0 0 440.463 2.776 50 30 IFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009370572 569526770 /nfs/dbraw/zinc/52/67/70/569526770.db2.gz QYNUVQAZGPIIFS-GOSISDBHSA-N 0 0 443.843 2.963 50 30 IFEARN Cn1c(N=NCc2cccs2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C ZINC000009423983 569533038 /nfs/dbraw/zinc/53/30/38/569533038.db2.gz BQIITEIYYHDXAB-UFFVCSGVSA-N 0 0 428.905 2.643 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 ZINC000009425025 569533140 /nfs/dbraw/zinc/53/31/40/569533140.db2.gz AHQRIEKJYPJPAA-FQEVSTJZSA-N 0 0 425.437 2.691 50 30 IFEARN C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2 ZINC000009441274 569535363 /nfs/dbraw/zinc/53/53/63/569535363.db2.gz IMLWFQCPYNPDJB-JLTOFOAXSA-N 0 0 433.555 2.824 50 30 IFEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000009448661 569536138 /nfs/dbraw/zinc/53/61/38/569536138.db2.gz VKHGOEVXKRBPPJ-LFKKDODXSA-N 0 0 436.555 2.640 50 30 IFEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009449936 569536273 /nfs/dbraw/zinc/53/62/73/569536273.db2.gz MIIRLCWGZCGXFZ-ZEYQEJGOSA-N 0 0 432.523 2.727 50 30 IFEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009451606 569536410 /nfs/dbraw/zinc/53/64/10/569536410.db2.gz GPZILJXGZXXNNX-LCBFAQGQSA-N 0 0 432.951 2.615 50 30 IFEARN COc1cccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009451987 569536458 /nfs/dbraw/zinc/53/64/58/569536458.db2.gz IVDOLNLDQFVSJZ-VMDIXPSDSA-N 0 0 444.578 2.925 50 30 IFEARN CCc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009458424 569536743 /nfs/dbraw/zinc/53/67/43/569536743.db2.gz BONYBISOVDTMNV-HXUWFJFHSA-N 0 0 440.452 2.744 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009463191 569537425 /nfs/dbraw/zinc/53/74/25/569537425.db2.gz BOJHZSKJUJEDJJ-GOSISDBHSA-N 0 0 446.843 2.835 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1 ZINC000009487077 569539681 /nfs/dbraw/zinc/53/96/81/569539681.db2.gz ZYNJOSQETDSJRM-AEPNEWLMSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009510457 569542734 /nfs/dbraw/zinc/54/27/34/569542734.db2.gz UZQYWUMCLOYHFA-NPWLIUPYSA-N 0 0 432.542 2.708 50 30 IFEARN CCCCn1c2nc(CCC(=O)Nc3ccc(C#N)cc3)n(CC(C)C)c2c(=O)[nH]c1=O ZINC000009520561 569544340 /nfs/dbraw/zinc/54/43/40/569544340.db2.gz 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CCCn1c(-c2ccc(OCC#N)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000009661754 569557029 /nfs/dbraw/zinc/55/70/29/569557029.db2.gz RDVQRCCUISZMTF-UHFFFAOYSA-N 0 0 445.479 2.923 50 30 IFEARN CCC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)c(C)c1 ZINC000070922593 569563418 /nfs/dbraw/zinc/56/34/18/569563418.db2.gz NBCSKTKPOPUXRA-UHFFFAOYSA-N 0 0 441.557 2.805 50 30 IFEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000009963383 569575813 /nfs/dbraw/zinc/57/58/13/569575813.db2.gz JQAZMJTVXIFJRI-XMMPIXPASA-N 0 0 435.480 2.814 50 30 IFEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)NC[C@H]3CCCO3)CC1)CCC2 ZINC000009410665 132316118 /nfs/dbraw/zinc/31/61/18/132316118.db2.gz UQHAMBCTDSMJSM-HXUWFJFHSA-N 0 0 445.567 2.526 50 30 IFEARN CCc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013592833 132351476 /nfs/dbraw/zinc/35/14/76/132351476.db2.gz NXHLQHXTLGTWHP-UHFFFAOYSA-N 0 0 440.573 2.584 50 30 IFEARN C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)ccc1OC ZINC000040266394 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C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000036212129 518927525 /nfs/dbraw/zinc/92/75/25/518927525.db2.gz HCBFEZWZYKFJDP-HSZRJFAPSA-N 0 0 449.551 2.957 50 30 IFEARN C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccccc2F)CC1 ZINC000036209582 518927570 /nfs/dbraw/zinc/92/75/70/518927570.db2.gz XWOMOODVFYWURS-LJQANCHMSA-N 0 0 429.517 2.840 50 30 IFEARN C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000021712942 518929605 /nfs/dbraw/zinc/92/96/05/518929605.db2.gz YGGIBQIPAXBJIP-HXUWFJFHSA-N 0 0 427.526 2.703 50 30 IFEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCc2ccc(OC)cc2)c1=N ZINC000101152971 518932851 /nfs/dbraw/zinc/93/28/51/518932851.db2.gz DWGMBYCDYIIZLH-UHFFFAOYSA-N 0 0 443.507 2.604 50 30 IFEARN C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)N4CCC(C(N)=O)CC4)c3)c(=O)c2c1 ZINC000020728759 519051277 /nfs/dbraw/zinc/05/12/77/519051277.db2.gz JOMMVSHKCFBSDE-UHFFFAOYSA-N 0 0 446.507 2.596 50 30 IFEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(CCOC)C1=O 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/nfs/dbraw/zinc/04/07/41/520040741.db2.gz OUTYDBKAYFQMHA-QGZVFWFLSA-O 0 0 427.499 2.928 50 30 in-vitro IFEARN CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)C1=O ZINC000102818017 520068341 /nfs/dbraw/zinc/06/83/41/520068341.db2.gz VWQFERGHZVAGRX-HXUWFJFHSA-N 0 0 438.550 2.682 50 30 IFEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(CC)ccc2n1 ZINC000100130412 520398384 /nfs/dbraw/zinc/39/83/84/520398384.db2.gz GYUSFQSBLCGPRT-XUTLUUPISA-N 0 0 446.511 2.844 50 30 IFEARN CC1(C)Cc2c(C#N)c(SCC(=O)N3CCCCC3)nc(N3CCOCC3)c2CO1 ZINC000021790684 520574605 /nfs/dbraw/zinc/57/46/05/520574605.db2.gz CTBSFIVJJWAEKA-UHFFFAOYSA-N 0 0 430.574 2.746 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102892701 520842620 /nfs/dbraw/zinc/84/26/20/520842620.db2.gz GHZFEMQCTDPCBU-JBCNATCCSA-N 0 0 441.480 2.525 50 30 IFEARN CCOC(=O)c1ccc(NN=C2C(=O)C(=O)N(c3ccccc3)[C@]2(C)C(=O)OCC)cc1 ZINC000027569865 521481758 /nfs/dbraw/zinc/48/17/58/521481758.db2.gz 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CON(C)S(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 ZINC000040040463 523295801 /nfs/dbraw/zinc/29/58/01/523295801.db2.gz RYGUZJWOBXXXFU-UHFFFAOYSA-N 0 0 426.416 2.669 50 30 IFEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1 ZINC000012421313 523347249 /nfs/dbraw/zinc/34/72/49/523347249.db2.gz MIWNWBIFIXWSNH-UHFFFAOYSA-N 0 0 438.509 2.871 50 30 IFEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1 ZINC000012442590 523423427 /nfs/dbraw/zinc/42/34/27/523423427.db2.gz ZVWFYOKEQGEBOU-ANQVYJHKSA-N 0 0 427.478 2.650 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000008992989 523547100 /nfs/dbraw/zinc/54/71/00/523547100.db2.gz ZLVRNZYYAMVVHS-ZPTLURPKSA-N 0 0 445.566 2.676 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c(OC)c1 ZINC000013692759 523556193 /nfs/dbraw/zinc/55/61/93/523556193.db2.gz PDQRAPUNCHVUPF-OAQYLSRUSA-N 0 0 448.479 2.964 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1 ZINC000009008515 523558849 /nfs/dbraw/zinc/55/88/49/523558849.db2.gz ZBNAPGJOVDVACU-OAQYLSRUSA-N 0 0 440.471 2.745 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1C ZINC000013451255 523559592 /nfs/dbraw/zinc/55/95/92/523559592.db2.gz ROEJDMSTKSWMDP-FQEVSTJZSA-N 0 0 442.537 2.976 50 30 IFEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1 ZINC000040134718 523786202 /nfs/dbraw/zinc/78/62/02/523786202.db2.gz HLCRNBQUKCEXKO-BXBKDCBCSA-N 0 0 426.498 2.564 50 30 IFEARN CN(C)C(=O)COn1c(=O)c2ccccc2nc1NN=Cc1ccc(Cl)c(Cl)c1 ZINC000013282858 523996806 /nfs/dbraw/zinc/99/68/06/523996806.db2.gz DLZWLBCWTDSZID-LSHDLFTRSA-N 0 0 434.283 2.666 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000013571944 524017789 /nfs/dbraw/zinc/01/77/89/524017789.db2.gz JDKWCCCMJWODHU-DDYGBLNBSA-N 0 0 440.587 2.737 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000013556383 524336780 /nfs/dbraw/zinc/33/67/80/524336780.db2.gz SRXUFPVRMLGELQ-JGNZBCPXSA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000013555850 524377471 /nfs/dbraw/zinc/37/74/71/524377471.db2.gz XMYCMRRKFZRRRF-AEPNEWLMSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(NC(=O)CON=C(N)c2ccc(-n3nc(C)cc3C)nc2)cc1Cl ZINC000058023039 524499706 /nfs/dbraw/zinc/49/97/06/524499706.db2.gz QYUXRGNTYUXPAG-UHFFFAOYSA-N 0 0 428.880 2.822 50 30 IFEARN Cc1cc(C)nc(NC(=NC(=O)NC2C3CC4CC(C3)CC2C4)NCCc2c[nH]cn2)n1 ZINC000012652019 524576528 /nfs/dbraw/zinc/57/65/28/524576528.db2.gz HFEORSBCDLZJAV-UHFFFAOYSA-N 0 0 436.564 2.951 50 30 IFEARN Cc1ccc(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000071782640 524766711 /nfs/dbraw/zinc/76/67/11/524766711.db2.gz PGLGIXNBVVYKON-MSXFZWOLSA-N 0 0 436.903 2.890 50 30 IFEARN COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OC)c3)S2)cc1 ZINC000013388814 524997013 /nfs/dbraw/zinc/99/70/13/524997013.db2.gz VSLWZOAAGQJVJC-GZTJUZNOSA-N 0 0 434.495 2.661 50 30 IFEARN Cc1ccccc1OCCN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000016147809 525294028 /nfs/dbraw/zinc/29/40/28/525294028.db2.gz CSGKCUSIAKEDLZ-UHFFFAOYSA-N 0 0 441.553 2.805 50 30 IFEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000012865852 525318007 /nfs/dbraw/zinc/31/80/07/525318007.db2.gz LZUHDUWTZZCLRF-KSFYIVLOSA-N 0 0 445.422 2.561 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000013692052 525386245 /nfs/dbraw/zinc/38/62/45/525386245.db2.gz XMYFJYLTNMUJFW-FQEVSTJZSA-N 0 0 435.484 2.900 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013426782 525387167 /nfs/dbraw/zinc/38/71/67/525387167.db2.gz LSTKDCGILSNOHE-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN Cc1cc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl ZINC000090743999 525403706 /nfs/dbraw/zinc/40/37/06/525403706.db2.gz XQLXURHEURODAF-UHFFFAOYSA-N 0 0 427.309 2.761 50 30 IFEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c1C#N ZINC000021306754 525680043 /nfs/dbraw/zinc/68/00/43/525680043.db2.gz RQIIEQPHDAWIES-UHFFFAOYSA-N 0 0 442.608 2.563 50 30 IFEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)c1C#N ZINC000022790934 525683593 /nfs/dbraw/zinc/68/35/93/525683593.db2.gz GAHOTMPMJKGACC-HXUWFJFHSA-N 0 0 441.601 2.973 50 30 IFEARN COc1cccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)c1 ZINC000057176064 525766157 /nfs/dbraw/zinc/76/61/57/525766157.db2.gz LVBOBKDICYWNHH-BSNPHMGVSA-N 0 0 441.505 2.959 50 30 IFEARN Cc1c(N2C(=O)/C(=C\c3ccc(C#N)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C ZINC000012633657 525823136 /nfs/dbraw/zinc/82/31/36/525823136.db2.gz XSURKXLFAPYRAW-CPNJWEJPSA-N 0 0 429.505 2.961 50 30 IFEARN COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCOc2cccnc2)c1OC ZINC000082056106 525948612 /nfs/dbraw/zinc/94/86/12/525948612.db2.gz CFCJAHOIBHAOKV-GOSISDBHSA-N 0 0 428.489 2.665 50 30 IFEARN C[C@@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012556808 526002091 /nfs/dbraw/zinc/00/20/91/526002091.db2.gz ITSJCOUTNUOWEP-CYBMUJFWSA-N 0 0 429.527 2.717 50 30 IFEARN O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000103730971 526358657 /nfs/dbraw/zinc/35/86/57/526358657.db2.gz SOZYLQCHDMVXCX-VGHMCYQWSA-N 0 0 436.555 2.987 50 30 IFEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000040288525 526475088 /nfs/dbraw/zinc/47/50/88/526475088.db2.gz FVMMJZQATJLDGJ-HSZRJFAPSA-N 0 0 448.479 2.742 50 30 IFEARN N#C[C@@H](C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc2ccccc2[nH]1 ZINC000040089604 526489550 /nfs/dbraw/zinc/48/95/50/526489550.db2.gz VROASYBDFKUKIE-INIZCTEOSA-N 0 0 433.493 2.600 50 30 IFEARN N#C[C@H](C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1nc2ccccc2[nH]1 ZINC000040089603 526504014 /nfs/dbraw/zinc/50/40/14/526504014.db2.gz VROASYBDFKUKIE-MRXNPFEDSA-N 0 0 433.493 2.600 50 30 IFEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000085539583 526606277 /nfs/dbraw/zinc/60/62/77/526606277.db2.gz QFKZLOCDASUUKS-AQJJMAKXSA-N 0 0 444.534 2.650 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)s1 ZINC000020149629 526690342 /nfs/dbraw/zinc/69/03/42/526690342.db2.gz QRKJIQPYWYMEOE-LJQANCHMSA-N 0 0 441.553 2.979 50 30 IFEARN N#Cc1cccc(OCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 ZINC000012746753 526726387 /nfs/dbraw/zinc/72/63/87/526726387.db2.gz JLNJDFSJTSDEDU-UHFFFAOYSA-N 0 0 425.510 2.701 50 30 IFEARN NC(=O)C1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)CC1 ZINC000020503285 526855456 /nfs/dbraw/zinc/85/54/56/526855456.db2.gz PEYRUQCLEMUUBG-DEOSSOPVSA-N 0 0 448.523 2.984 50 30 IFEARN O=C1CN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)C(=O)[C@H]2Cc3c([nH]c4ccccc43)CN12 ZINC000001862863 527001052 /nfs/dbraw/zinc/00/10/52/527001052.db2.gz XSQJFSNARDFHRB-GWNYQDTMSA-N 0 0 437.843 2.859 50 30 IFEARN Cn1c(N=NC2CCCc3ccccc32)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000017252690 527074959 /nfs/dbraw/zinc/07/49/59/527074959.db2.gz FEIMCXNEIMYKKC-LGUFXXKBSA-N 0 0 428.496 2.635 50 30 IFEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000009110287 527120278 /nfs/dbraw/zinc/12/02/78/527120278.db2.gz JAELTWSKAJGHSI-AUEPDCJTSA-N 0 0 426.839 2.710 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000013120607 527671658 /nfs/dbraw/zinc/67/16/58/527671658.db2.gz YRLLTECTCYFOHU-LJQANCHMSA-N 0 0 427.888 2.646 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000095483296 527672679 /nfs/dbraw/zinc/67/26/79/527672679.db2.gz VIUJQTZMIZOEFE-HXUWFJFHSA-N 0 0 435.436 2.916 50 30 IFEARN C=C(C)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850238 555570499 /nfs/dbraw/zinc/57/04/99/555570499.db2.gz VRXZFZUKKPXIIX-GCNRTMQZSA-N 0 0 443.305 2.833 50 30 IFEARN CCOC(=O)[C@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br ZINC000001126872 555641356 /nfs/dbraw/zinc/64/13/56/555641356.db2.gz MIEQZNCRKWUCNV-MEDUHNTESA-N 0 0 425.279 2.996 50 30 IFEARN COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC ZINC000004656105 556005345 /nfs/dbraw/zinc/00/53/45/556005345.db2.gz FOBSCGHEQXEELX-HYARGMPZSA-N 0 0 427.509 2.544 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000004787754 556011821 /nfs/dbraw/zinc/01/18/21/556011821.db2.gz AVWUQCUEXPVDKZ-OEPMTFCVSA-N 0 0 431.460 2.628 50 30 IFEARN O=C(C=Cc1ccccc1)Cc1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O ZINC000005399696 556050808 /nfs/dbraw/zinc/05/08/08/556050808.db2.gz ZQYLIVXSAVZSMJ-IZZDOVSWSA-N 0 0 449.858 2.935 50 30 IFEARN O=C(NCCc1ccc(Cl)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000002688592 556119314 /nfs/dbraw/zinc/11/93/14/556119314.db2.gz MZESGTJKRSAGLZ-MSOLQXFVSA-N 0 0 449.985 2.802 50 30 IFEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2cc(Br)cs2)n1 ZINC000002733751 556135045 /nfs/dbraw/zinc/13/50/45/556135045.db2.gz PYYSUIQPSFMOOU-FZSIALSZSA-N 0 0 427.309 2.717 50 30 IFEARN CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)c(Br)cc1OC(C)=O ZINC000008496112 556186441 /nfs/dbraw/zinc/18/64/41/556186441.db2.gz ZLOWWVNNHYBEDR-NSIKDUERSA-N 0 0 427.276 2.880 50 30 IFEARN O=[N+]([O-])c1ccc(N=NCCc2nnnn2-c2ccc(I)cc2)cc1 ZINC000008648626 556196254 /nfs/dbraw/zinc/19/62/54/556196254.db2.gz OPOQSITWQNFIPD-LICLKQGHSA-N 0 0 449.212 2.816 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008739259 556205906 /nfs/dbraw/zinc/20/59/06/556205906.db2.gz ATEXMFFOUJKCBO-OAQYLSRUSA-N 0 0 440.471 2.745 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)s1 ZINC000008817763 556218390 /nfs/dbraw/zinc/21/83/90/556218390.db2.gz LYNKRAONJCMQSB-MRXNPFEDSA-N 0 0 433.555 2.732 50 30 IFEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc(OC)c1OC ZINC000009410801 556288479 /nfs/dbraw/zinc/28/84/79/556288479.db2.gz MAIXGRXBRMYNCH-GOSISDBHSA-N 0 0 447.871 2.936 50 30 IFEARN Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000013958226 556345638 /nfs/dbraw/zinc/34/56/38/556345638.db2.gz IZSLRWMMZHTCLU-SNVBAGLBSA-N 0 0 441.101 2.622 50 30 IFEARN Cc1ccc2oc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc(=O)c2c1 ZINC000014128911 556373852 /nfs/dbraw/zinc/37/38/52/556373852.db2.gz DSSFLXXBXUZSBZ-UHFFFAOYSA-N 0 0 425.466 2.824 50 30 IFEARN C[C@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2NC1=O ZINC000014182699 556382923 /nfs/dbraw/zinc/38/29/23/556382923.db2.gz WQQUMQSDCHVXIZ-GFCCVEGCSA-N 0 0 444.538 2.842 50 30 IFEARN N#Cc1c(COC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cn2ccccc12 ZINC000032898782 556516909 /nfs/dbraw/zinc/51/69/09/556516909.db2.gz RMWQKXCWMFFIKH-SFHVURJKSA-N 0 0 439.493 2.625 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000033936452 556569964 /nfs/dbraw/zinc/56/99/64/556569964.db2.gz ADPJUNZCXPRHHI-WYAVIUHXSA-N 0 0 431.485 2.781 50 30 IFEARN Cc1cc(C)n2nc(CCCNS(=O)(=O)c3cccc(Br)c3)c(C#N)c2n1 ZINC000032913442 556594063 /nfs/dbraw/zinc/59/40/63/556594063.db2.gz KTAVOOCXDBJMRZ-UHFFFAOYSA-N 0 0 448.346 2.891 50 30 IFEARN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(C(=O)NCC)C4)c2C)c1 ZINC000071889577 556608557 /nfs/dbraw/zinc/60/85/57/556608557.db2.gz PIWJRVWWXCUTNN-UHFFFAOYSA-N 0 0 428.496 2.897 50 30 IFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000016741471 556635450 /nfs/dbraw/zinc/63/54/50/556635450.db2.gz NOGKARNVCIWNKL-NRFANRHFSA-N 0 0 439.464 2.544 50 30 IFEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000016806301 556643989 /nfs/dbraw/zinc/64/39/89/556643989.db2.gz REQMCDIDGJIOJV-OAQYLSRUSA-N 0 0 440.496 2.979 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1 ZINC000011913819 556672442 /nfs/dbraw/zinc/67/24/42/556672442.db2.gz CQEBZHOCTPGBKP-IEBWSBKVSA-N 0 0 429.469 2.900 50 30 IFEARN COC(=O)c1ccc(CN=Nc2nnc(C)c(N=NCc3ccc(C(=O)OC)cc3)n2)cc1 ZINC000011990581 556678590 /nfs/dbraw/zinc/67/85/90/556678590.db2.gz NHJODCWIYNPXIA-MPDMMBQKSA-N 0 0 447.455 2.645 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018043601 556682247 /nfs/dbraw/zinc/68/22/47/556682247.db2.gz AUHMLEYNFMCQIT-FQEVSTJZSA-N 0 0 437.452 2.505 50 30 IFEARN O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCC#Cc1cccc(F)c1 ZINC000242048064 556682403 /nfs/dbraw/zinc/68/24/03/556682403.db2.gz VSIWZIMDDRYQNX-UHFFFAOYSA-N 0 0 428.407 2.681 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000018055694 556682505 /nfs/dbraw/zinc/68/25/05/556682505.db2.gz RMTIAZBHHSEAFY-JPJOULJCSA-N 0 0 429.469 2.577 50 30 IFEARN N#Cc1sc(=N)n(-c2ccccc2)c1NC(=O)CSc1nc(N)c(C#N)cc1C#N ZINC000018240970 556687707 /nfs/dbraw/zinc/68/77/07/556687707.db2.gz RTBMRUYEUVGFGG-UHFFFAOYSA-N 0 0 432.494 2.991 50 30 IFEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000252609281 556692527 /nfs/dbraw/zinc/69/25/27/556692527.db2.gz HQSPBTHWVZAJRU-INIZCTEOSA-N 0 0 427.442 2.527 50 30 IFEARN Cc1ccc(C=NN2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000252608341 556692598 /nfs/dbraw/zinc/69/25/98/556692598.db2.gz HJLSSNFQKGUNEQ-UHFFFAOYSA-N 0 0 427.574 2.721 50 30 IFEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1 ZINC000096545066 556829097 /nfs/dbraw/zinc/82/90/97/556829097.db2.gz HGYPTMYFKAPCEA-BIBRTQAFSA-N 0 0 441.465 2.792 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC ZINC000019638107 556836173 /nfs/dbraw/zinc/83/61/73/556836173.db2.gz AOGIKVKQUUQERL-WILYLXEWSA-N 0 0 443.496 2.880 50 30 IFEARN CC1C=C(C(=O)N=C2C=CC(=NS(=O)(=O)c3ccc4c(c3)OCCCO4)C=C2)NO1 ZINC000096647341 556840027 /nfs/dbraw/zinc/84/00/27/556840027.db2.gz NLJBJGVMESDHAL-XSVLQOSGSA-N 0 0 429.454 2.710 50 30 IFEARN Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000010720438 557020764 /nfs/dbraw/zinc/02/07/64/557020764.db2.gz ISRPCFKQTBUFDJ-UHFFFAOYSA-N 0 0 437.477 2.653 50 30 IFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074435 557030739 /nfs/dbraw/zinc/03/07/39/557030739.db2.gz USPZACHAZYEORY-LLVKDONJSA-N 0 0 435.303 2.875 50 30 IFEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133808 557040523 /nfs/dbraw/zinc/04/05/23/557040523.db2.gz JWYDGFXHHPOPHT-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)c1 ZINC000046134010 557040886 /nfs/dbraw/zinc/04/08/86/557040886.db2.gz HZNUSBWUMFTTOK-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)c1 ZINC000046134459 557041322 /nfs/dbraw/zinc/04/13/22/557041322.db2.gz QFXKFLKTXATSPZ-UHFFFAOYSA-N 0 0 438.528 2.620 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046132652 557042673 /nfs/dbraw/zinc/04/26/73/557042673.db2.gz LTPUPKGJVXTVML-IBGZPJMESA-N 0 0 438.484 2.793 50 30 IFEARN Cc1cc(C)n2nc(CCCNC(=O)[C@@H]3CCCN3C(=O)c3cccs3)c(C#N)c2n1 ZINC000048234631 557046135 /nfs/dbraw/zinc/04/61/35/557046135.db2.gz WRTGOWSEIQBGDF-SFHVURJKSA-N 0 0 436.541 2.633 50 30 IFEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271364 557049106 /nfs/dbraw/zinc/04/91/06/557049106.db2.gz LKGFHNOZZTUFPE-INIZCTEOSA-N 0 0 445.483 2.974 50 30 IFEARN O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)NCCc1c[nH]c2ccccc12 ZINC000023247965 557125727 /nfs/dbraw/zinc/12/57/27/557125727.db2.gz KAWARAGUFPKRJY-UHFFFAOYSA-N 0 0 425.577 2.687 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1F ZINC000008951547 557127724 /nfs/dbraw/zinc/12/77/24/557127724.db2.gz LEOHYMLISDOMPQ-NRFANRHFSA-N 0 0 439.487 2.830 50 30 IFEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100875225 557197056 /nfs/dbraw/zinc/19/70/56/557197056.db2.gz ZIGXXBGXTXTXJA-VZCXRCSSSA-N 0 0 433.942 2.981 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2sc1=NC(=O)Cc1cccc2ccccc21 ZINC000100875740 557197389 /nfs/dbraw/zinc/19/73/89/557197389.db2.gz ZLEHXPFWXCFNCW-GYHWCHFESA-N 0 0 435.530 2.807 50 30 IFEARN Cn1c(=O)c2c(n(C)c1=O)N(c1ccccc1)C(=O)/C(=C\Nc1ccc(Cl)cc1)C2=O ZINC000100293024 557256783 /nfs/dbraw/zinc/25/67/83/557256783.db2.gz PLQRUVCVEDETNV-VBKFSLOCSA-N 0 0 436.855 2.594 50 30 IFEARN CCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100699342 557270552 /nfs/dbraw/zinc/27/05/52/557270552.db2.gz PWJCXDFIMUVRMM-BKUYFWCQSA-N 0 0 427.465 2.748 50 30 IFEARN COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318459 557272834 /nfs/dbraw/zinc/27/28/34/557272834.db2.gz LMKWQTYCBJLRIX-SFEJASTKSA-N 0 0 444.578 2.925 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314245 557272844 /nfs/dbraw/zinc/27/28/44/557272844.db2.gz MCCRUAQZZGEOSB-QVYPKILJSA-N 0 0 436.505 2.805 50 30 IFEARN COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318462 557272868 /nfs/dbraw/zinc/27/28/68/557272868.db2.gz LMKWQTYCBJLRIX-LPDJZZSPSA-N 0 0 444.578 2.925 50 30 IFEARN CCOC(=O)C(C(=O)CSc1nc2ccccc2o1)=C(N)NC(=O)c1ccccc1 ZINC000101771623 557295723 /nfs/dbraw/zinc/29/57/23/557295723.db2.gz MRCSSZGZSRTUAL-ISLYRVAYSA-N 0 0 425.466 2.652 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(CN2CCCC2=O)cc1 ZINC000014077335 557300283 /nfs/dbraw/zinc/30/02/83/557300283.db2.gz FDCNXTHCRVXMMY-UHFFFAOYSA-N 0 0 440.525 2.532 50 30 IFEARN C=CCn1c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1 ZINC000014125653 557306498 /nfs/dbraw/zinc/30/64/98/557306498.db2.gz CCWDJEPZEFRKQO-QGZVFWFLSA-N 0 0 438.619 2.782 50 30 IFEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000002862166 557312584 /nfs/dbraw/zinc/31/25/84/557312584.db2.gz URHFZWWVXRAPFM-UHFFFAOYSA-N 0 0 446.583 2.886 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000102336167 557319290 /nfs/dbraw/zinc/31/92/90/557319290.db2.gz MXRYBCAFOQBVRU-HZDNBIRRSA-N 0 0 434.514 2.895 50 30 IFEARN CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000014245012 557327405 /nfs/dbraw/zinc/32/74/05/557327405.db2.gz UEZYFDIJKSLZQP-UHFFFAOYSA-N 0 0 426.498 2.556 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000014247028 557328135 /nfs/dbraw/zinc/32/81/35/557328135.db2.gz WBBSMPAWQVBBSU-MRXNPFEDSA-N 0 0 426.523 2.810 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102532990 557343824 /nfs/dbraw/zinc/34/38/24/557343824.db2.gz MXRAFKORRYKOIO-MOBKVPTQSA-N 0 0 436.508 2.758 50 30 IFEARN COc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@H]3CCCO3)CC2)c1 ZINC000102633081 557360247 /nfs/dbraw/zinc/36/02/47/557360247.db2.gz YYOKEYPANVNHDV-JOCHJYFZSA-N 0 0 438.528 2.972 50 30 IFEARN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccc(Br)cc2)N2CCCN32)cc1 ZINC000102689081 557363934 /nfs/dbraw/zinc/36/39/34/557363934.db2.gz CBMAMNOFCPYNPT-IPMKNSEASA-N 0 0 437.297 2.856 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC ZINC000102700483 557365372 /nfs/dbraw/zinc/36/53/72/557365372.db2.gz IUSFZFOBVFULRE-JETITXFFSA-N 0 0 446.550 2.615 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000102706429 557366414 /nfs/dbraw/zinc/36/64/14/557366414.db2.gz CMPKKJACVUPIKR-QVRGASTFSA-N 0 0 447.896 2.654 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102719495 557375644 /nfs/dbraw/zinc/37/56/44/557375644.db2.gz DTGNHJPUJWDDIT-LFVOPCPISA-N 0 0 427.453 2.781 50 30 IFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102737511 557379811 /nfs/dbraw/zinc/37/98/11/557379811.db2.gz GFYVTANFSDEABA-NHFXJNLRSA-N 0 0 446.463 2.830 50 30 IFEARN CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)C1=O ZINC000102818019 557393502 /nfs/dbraw/zinc/39/35/02/557393502.db2.gz VWQFERGHZVAGRX-FQEVSTJZSA-N 0 0 438.550 2.682 50 30 IFEARN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000100428045 557403103 /nfs/dbraw/zinc/40/31/03/557403103.db2.gz PYRCWFPWOTZTKM-YDJIHCHBSA-N 0 0 434.473 2.960 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000102890665 557405544 /nfs/dbraw/zinc/40/55/44/557405544.db2.gz JFPJXEZZTYHSDB-YDJIHCHBSA-N 0 0 425.437 2.535 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000102895953 557406508 /nfs/dbraw/zinc/40/65/08/557406508.db2.gz XWSIHZJGBZGANT-MRJHHRETSA-N 0 0 446.463 2.561 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1 ZINC000102881588 557408041 /nfs/dbraw/zinc/40/80/41/557408041.db2.gz XPBYIHRWVYQWPJ-MOBKVPTQSA-N 0 0 436.508 2.758 50 30 IFEARN C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]32)C1=O ZINC000103017864 557416414 /nfs/dbraw/zinc/41/64/14/557416414.db2.gz HBVMINZDGDUTGE-FOYFLNMSSA-N 0 0 435.483 2.812 50 30 IFEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCCC3)[C@@H]2C1 ZINC000104920255 557465795 /nfs/dbraw/zinc/46/57/95/557465795.db2.gz OHACOWNELMYPSW-OFNKIYASSA-N 0 0 431.496 2.956 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000107946597 557537414 /nfs/dbraw/zinc/53/74/14/557537414.db2.gz MXRYBCAFOQBVRU-KLTFUGLOSA-N 0 0 434.514 2.895 50 30 IFEARN N#Cc1ccc(-c2ccc(OC[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 ZINC000000864264 557831869 /nfs/dbraw/zinc/83/18/69/557831869.db2.gz BCGFEGPVEHIOKX-LJQANCHMSA-N 0 0 434.473 2.810 50 30 IFEARN C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21 ZINC000001299887 562921139 /nfs/dbraw/zinc/92/11/39/562921139.db2.gz GMKOWJIRUQIASB-PFONDFGASA-N 0 0 434.315 2.654 50 30 IFEARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 ZINC000002634764 562928880 /nfs/dbraw/zinc/92/88/80/562928880.db2.gz JMUOVGJNSCBPMA-DEDYPNTBSA-N 0 0 428.510 2.632 50 30 IFEARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003248137 562933326 /nfs/dbraw/zinc/93/33/26/562933326.db2.gz QCRWRTAVWHURPO-UHFFFAOYSA-N 0 0 447.538 2.592 50 30 IFEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O ZINC000004144478 562942402 /nfs/dbraw/zinc/94/24/02/562942402.db2.gz BUHQGQIATRYXKM-UHFFFAOYSA-N 0 0 432.527 2.972 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000006530084 562947036 /nfs/dbraw/zinc/94/70/36/562947036.db2.gz XTGQJXOXPHRYHA-LJQANCHMSA-N 0 0 428.510 2.667 50 30 IFEARN CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2OC)ccc1C ZINC000008692941 562963700 /nfs/dbraw/zinc/96/37/00/562963700.db2.gz FYBSWYTYUAJSPU-UHFFFAOYSA-N 0 0 431.514 2.923 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC ZINC000009130590 562967657 /nfs/dbraw/zinc/96/76/57/562967657.db2.gz IUSFZFOBVFULRE-KJODZNIWSA-N 0 0 446.550 2.615 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1 ZINC000009488008 562971873 /nfs/dbraw/zinc/97/18/73/562971873.db2.gz WGHIYLJRVSAVDE-ZGEZHBPMSA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(C2=NN/C(=N\c3cc(S(=O)(=O)N(C)C)ccc3C)SC2)c(OC)c1 ZINC000009492161 562972091 /nfs/dbraw/zinc/97/20/91/562972091.db2.gz BUBNWPQQSXLHOK-UHFFFAOYSA-N 0 0 448.570 2.991 50 30 IFEARN COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009579687 562973476 /nfs/dbraw/zinc/97/34/76/562973476.db2.gz LNAFOSRCYQULOM-ZSBAHVMLSA-N 0 0 430.551 2.929 50 30 IFEARN COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009580533 562973515 /nfs/dbraw/zinc/97/35/15/562973515.db2.gz MNYIMFIXJMNPHN-WLSHBCHJSA-N 0 0 430.551 2.929 50 30 IFEARN O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009591352 562973673 /nfs/dbraw/zinc/97/36/73/562973673.db2.gz BYYVHEIIFHGKSE-DLBZAZTESA-N 0 0 435.958 2.760 50 30 IFEARN O=C(NCc1ccccc1Cl)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009860306 562977473 /nfs/dbraw/zinc/97/74/73/562977473.db2.gz UKLDOBYWYSUMER-IRXDYDNUSA-N 0 0 435.958 2.760 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCc1ccc(Cl)cc1 ZINC000009860486 562977563 /nfs/dbraw/zinc/97/75/63/562977563.db2.gz ZNYPCTCJFDSPLU-ROUUACIJSA-N 0 0 449.985 2.688 50 30 IFEARN CCc1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860519 562977577 /nfs/dbraw/zinc/97/75/77/562977577.db2.gz HZBLWNHZIWEGTI-RTBURBONSA-N 0 0 429.567 2.920 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccc(Cl)cc1 ZINC000009860488 562977590 /nfs/dbraw/zinc/97/75/90/562977590.db2.gz ZNYPCTCJFDSPLU-ZWKOTPCHSA-N 0 0 449.985 2.688 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000031937243 563083943 /nfs/dbraw/zinc/08/39/43/563083943.db2.gz CNDMTAXTDFSRAZ-NCELDCMTSA-N 0 0 433.493 2.750 50 30 IFEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)C1 ZINC000036383339 563094210 /nfs/dbraw/zinc/09/42/10/563094210.db2.gz VRNMYRSDOYQESS-BBWFWOEESA-N 0 0 440.500 2.595 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102649955 568621388 /nfs/dbraw/zinc/62/13/88/568621388.db2.gz HITBEZUBSJIQAV-YDJIHCHBSA-N 0 0 435.436 2.759 50 30 IFEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254443500 568644535 /nfs/dbraw/zinc/64/45/35/568644535.db2.gz OTJRAKWLHKLUFY-QGBCRUOUSA-N 0 0 446.540 2.923 50 30 IFEARN COC(=O)c1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)s1 ZINC000025164638 568645245 /nfs/dbraw/zinc/64/52/45/568645245.db2.gz RETKOQAEJNNNFH-UHFFFAOYSA-N 0 0 427.461 2.676 50 30 IFEARN COc1cc(OC)cc(N2c3nc(N)c4c(N)nc(N5CCCC5)c(C#N)c4c3CC2=O)c1 ZINC000025437022 568657487 /nfs/dbraw/zinc/65/74/87/568657487.db2.gz XESJNDKYXDKALT-UHFFFAOYSA-N 0 0 445.483 2.504 50 30 IFEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1OC ZINC000003472173 568750020 /nfs/dbraw/zinc/75/00/20/568750020.db2.gz CQPFEXVORFEHEM-VCHYOVAHSA-N 0 0 429.292 2.787 50 30 IFEARN CC(C)(C)P(=NC(=S)NN=C1CCCC(=O)C1)(N1CCOCC1)N1CCOCC1 ZINC000263621659 568778452 /nfs/dbraw/zinc/77/84/52/568778452.db2.gz QOFAHVXNKJVXCZ-UHFFFAOYSA-N 0 0 443.554 2.854 50 30 IFEARN N#Cc1nc2c(nc1C#N)n(CCc1ccccc1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000001320770 568779902 /nfs/dbraw/zinc/77/99/02/568779902.db2.gz DTXJVQKRSNZFNR-UHFFFAOYSA-N 0 0 428.477 2.832 50 30 IFEARN C=CCN(c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1)S(C)(=O)=O ZINC000014154431 568825017 /nfs/dbraw/zinc/82/50/17/568825017.db2.gz LNNYFQOAKIYUTJ-UHFFFAOYSA-N 0 0 429.542 2.610 50 30 IFEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000014252360 568825585 /nfs/dbraw/zinc/82/55/85/568825585.db2.gz RVYRPLZJTQLYCK-GOEBONIOSA-N 0 0 448.570 2.688 50 30 IFEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002276090 568834852 /nfs/dbraw/zinc/83/48/52/568834852.db2.gz NFBBLOXAROHAIQ-HNDQUVLASA-N 0 0 442.566 2.981 50 30 IFEARN C=CCOc1cccc(C(=O)N2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)c1 ZINC000019227562 568853859 /nfs/dbraw/zinc/85/38/59/568853859.db2.gz HTCVOHRKXLCZFF-NRFANRHFSA-N 0 0 425.533 2.765 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cc1 ZINC000025042946 568861105 /nfs/dbraw/zinc/86/11/05/568861105.db2.gz PKCONBZTUQDVHI-UHFFFAOYSA-N 0 0 425.554 2.861 50 30 IFEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(N4CCOCC4)nc3)n2)n[nH]c1=S ZINC000026094734 568862515 /nfs/dbraw/zinc/86/25/15/568862515.db2.gz CQXVYODACACWSN-UHFFFAOYSA-N 0 0 443.558 2.658 50 30 IFEARN C#CCN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]32)C1=O ZINC000217657395 568883404 /nfs/dbraw/zinc/88/34/04/568883404.db2.gz HBVMINZDGDUTGE-PRCZNRJXSA-N 0 0 435.483 2.812 50 30 IFEARN CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)S(=O)(=O)c1ccc(C#N)cc1 ZINC000013005335 568899168 /nfs/dbraw/zinc/89/91/68/568899168.db2.gz XCGYHVQPTYIHKF-UHFFFAOYSA-N 0 0 435.889 2.632 50 30 IFEARN N#Cc1nc2c(nc1C#N)n(CCc1ccccc1)c(N)c2-c1nc2ccccc2c(=O)[nH]1 ZINC000001806022 568908468 /nfs/dbraw/zinc/90/84/68/568908468.db2.gz YMMUTXOTCZVSCC-UHFFFAOYSA-N 0 0 432.447 2.903 50 30 IFEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)C1 ZINC000245312536 568914724 /nfs/dbraw/zinc/91/47/24/568914724.db2.gz VRNMYRSDOYQESS-BRWVUGGUSA-N 0 0 440.500 2.595 50 30 IFEARN C=CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000089582231 568938321 /nfs/dbraw/zinc/93/83/21/568938321.db2.gz SEMLNJADADIPEE-ZDUSSCGKSA-N 0 0 435.531 2.918 50 30 IFEARN C=C1C(N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)=NS(=O)(=O)C1c1ccccc1 ZINC000065239322 569120375 /nfs/dbraw/zinc/12/03/75/569120375.db2.gz SGICBSORGCJJQO-UHFFFAOYSA-N 0 0 434.521 2.879 50 30 IFEARN N#CCCN(CCN1CCOCC1)Cc1cc(Br)cc(Br)c1N ZINC000170596328 569141914 /nfs/dbraw/zinc/14/19/14/569141914.db2.gz DXFDEEGQPIIASK-UHFFFAOYSA-N 0 0 446.187 2.842 50 30 IFEARN N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C#N)c1C1CC1 ZINC000013577351 569155910 /nfs/dbraw/zinc/15/59/10/569155910.db2.gz AHLFJJQPJLPFED-HNNXBMFYSA-N 0 0 434.437 2.617 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000017042801 569171602 /nfs/dbraw/zinc/17/16/02/569171602.db2.gz KBDOTTHLMPNWRQ-LLKIIMBPSA-N 0 0 444.578 2.577 50 30 IFEARN C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000027104066 569177335 /nfs/dbraw/zinc/17/73/35/569177335.db2.gz AWXCAWXRKREZTH-INIZCTEOSA-N 0 0 437.475 2.815 50 30 IFEARN C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000027104062 569177364 /nfs/dbraw/zinc/17/73/64/569177364.db2.gz AWXCAWXRKREZTH-MRXNPFEDSA-N 0 0 437.475 2.815 50 30 IFEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CO)NC(=O)c1ccccc1 ZINC000002871568 569177415 /nfs/dbraw/zinc/17/74/15/569177415.db2.gz NBAMKNGSEWOAQM-SFHVURJKSA-N 0 0 437.525 2.658 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000252383361 569183148 /nfs/dbraw/zinc/18/31/48/569183148.db2.gz MXRYBCAFOQBVRU-VIVFDGCKSA-N 0 0 434.514 2.895 50 30 IFEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000252609284 569195317 /nfs/dbraw/zinc/19/53/17/569195317.db2.gz HQSPBTHWVZAJRU-MRXNPFEDSA-N 0 0 427.442 2.527 50 30 IFEARN COc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NN=C2NC(=O)[C@H](C)S2)cc1 ZINC000252628254 569203644 /nfs/dbraw/zinc/20/36/44/569203644.db2.gz SLVUBFKFXXTVPX-ZDUSSCGKSA-N 0 0 433.511 2.713 50 30 IFEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000252643816 569209455 /nfs/dbraw/zinc/20/94/55/569209455.db2.gz ZXEGNICJDAMIAX-QGZVFWFLSA-N 0 0 441.469 2.917 50 30 IFEARN C=CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000002797261 569212802 /nfs/dbraw/zinc/21/28/02/569212802.db2.gz NTRGMRGEHKYRRR-UHFFFAOYSA-N 0 0 425.304 2.621 50 30 IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 ZINC000033821088 569257649 /nfs/dbraw/zinc/25/76/49/569257649.db2.gz CBVIEVGPVMSOTN-LYTGFBQOSA-N 0 0 448.556 2.767 50 30 IFEARN C/C(Cl)=C\Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253532383 569284068 /nfs/dbraw/zinc/28/40/68/569284068.db2.gz CKRXNUHPDWIIPI-NVQASHAASA-N 0 0 431.840 2.723 50 30 IFEARN Cc1[nH]c(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N ZINC000299796534 569284305 /nfs/dbraw/zinc/28/43/05/569284305.db2.gz NXMPXMAPPKPGNY-QFIPXVFZSA-N 0 0 426.492 2.605 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009209747 569294378 /nfs/dbraw/zinc/29/43/78/569294378.db2.gz CXGFTCDQSHJTPT-SGWCAAJKSA-N 0 0 445.454 2.828 50 30 IFEARN COc1ccc(C(=O)NCCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1 ZINC000009615003 569297433 /nfs/dbraw/zinc/29/74/33/569297433.db2.gz MJSCBXJOMDZFNO-UHFFFAOYSA-N 0 0 435.509 2.643 50 30 IFEARN O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nnc(-c2ccccc2)s1 ZINC000013347301 569313050 /nfs/dbraw/zinc/31/30/50/569313050.db2.gz YSMVJWDKTRCCDV-UHFFFAOYSA-N 0 0 449.583 2.861 50 30 IFEARN CO[C@H](CNC(=O)OC(C)(C)C)C(=O)Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 ZINC000328596324 569317863 /nfs/dbraw/zinc/31/78/63/569317863.db2.gz GNVHJWXZGGOVOS-MAUKXSAKSA-N 0 0 435.521 2.863 50 30 IFEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 ZINC000078947262 569320305 /nfs/dbraw/zinc/32/03/05/569320305.db2.gz LRRVJVRTAUUXME-UHFFFAOYSA-N 0 0 443.511 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O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 ZINC000020189612 569355611 /nfs/dbraw/zinc/35/56/11/569355611.db2.gz SAYVUDUVZUBFES-ZUTVHTERSA-N 0 0 433.508 2.782 50 30 IFEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000020218888 569356805 /nfs/dbraw/zinc/35/68/05/569356805.db2.gz GDHSOYNKOGIRNA-BXKJMJEDSA-N 0 0 426.444 2.729 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309736 569359891 /nfs/dbraw/zinc/35/98/91/569359891.db2.gz ZXBJIAJUZSWRIU-NRFANRHFSA-N 0 0 440.496 2.939 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2OC)c([O-])c1 ZINC000020309834 569359902 /nfs/dbraw/zinc/35/99/02/569359902.db2.gz QDAORIXMCJGXMG-OAQYLSRUSA-N 0 0 440.496 2.939 50 30 IFEARN C=CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000020347388 569361129 /nfs/dbraw/zinc/36/11/29/569361129.db2.gz GQWDQVHRPTVHKR-NRFANRHFSA-N 0 0 440.540 2.710 50 30 IFEARN Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002477558 569404647 /nfs/dbraw/zinc/40/46/47/569404647.db2.gz FDKRJJFSUUYFFN-BUVRLJJBSA-N 0 0 435.509 2.673 50 30 IFEARN C#CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2 ZINC000002502633 569406092 /nfs/dbraw/zinc/40/60/92/569406092.db2.gz NYDYSRXJOJAOHH-INIZCTEOSA-N 0 0 432.270 2.925 50 30 IFEARN N#Cc1nn(-c2ccc(F)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O ZINC000003105087 569440257 /nfs/dbraw/zinc/44/02/57/569440257.db2.gz ODNJWRAXBFEJRW-UHFFFAOYSA-N 0 0 425.729 2.520 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 ZINC000003275704 569443710 /nfs/dbraw/zinc/44/37/10/569443710.db2.gz WVPWOMLDWCMLNF-UHFFFAOYSA-N 0 0 446.440 2.731 50 30 IFEARN N#Cc1c(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2 ZINC000003286184 569444141 /nfs/dbraw/zinc/44/41/41/569444141.db2.gz BYSGOBXYCGYTKV-UHFFFAOYSA-N 0 0 449.435 2.622 50 30 IFEARN COc1ccc(-c2cc(-c3ccc(C#N)cc3)c3c(n2)n(C)c(=O)n(C)c3=O)cc1OC ZINC000003306892 569444948 /nfs/dbraw/zinc/44/49/48/569444948.db2.gz MIHPHYPMDYJUQR-UHFFFAOYSA-N 0 0 428.448 2.855 50 30 IFEARN N#Cc1c2c(sc1NC(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)CCC2 ZINC000003310256 569445428 /nfs/dbraw/zinc/44/54/28/569445428.db2.gz QFPPAAHQPOABAH-UHFFFAOYSA-N 0 0 445.566 2.701 50 30 IFEARN N#CCCN(C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F ZINC000003330515 569446423 /nfs/dbraw/zinc/44/64/23/569446423.db2.gz GJTWKIOMNWTCQZ-LJQANCHMSA-N 0 0 433.443 2.717 50 30 IFEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1 ZINC000003430755 569450837 /nfs/dbraw/zinc/45/08/37/569450837.db2.gz LRJPEDKBZBDKRO-UHFFFAOYSA-N 0 0 442.415 2.729 50 30 IFEARN C[C@@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O ZINC000003479402 569452286 /nfs/dbraw/zinc/45/22/86/569452286.db2.gz HHMBIZQOUUTJEM-LBPRGKRZSA-N 0 0 437.477 2.665 50 30 IFEARN COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC ZINC000003512970 569453032 /nfs/dbraw/zinc/45/30/32/569453032.db2.gz ZGWWOSKKVIBTMG-UHFFFAOYSA-N 0 0 431.376 2.855 50 30 IFEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3cccc(F)c3)CC2)o1 ZINC000031917454 569458404 /nfs/dbraw/zinc/45/84/04/569458404.db2.gz VGOFQMQOVUZABC-UHFFFAOYSA-N 0 0 426.477 2.620 50 30 IFEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000008766994 569474879 /nfs/dbraw/zinc/47/48/79/569474879.db2.gz SUFXWIHCJRUVHC-SGWCAAJKSA-N 0 0 445.454 2.746 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)s1 ZINC000008827044 569477621 /nfs/dbraw/zinc/47/76/21/569477621.db2.gz MMNKUGOGZGDTQV-GOSISDBHSA-N 0 0 427.526 2.670 50 30 IFEARN C=CCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC ZINC000008856415 569479799 /nfs/dbraw/zinc/47/97/99/569479799.db2.gz XHYYLLMFWGPQRY-ATTDUZETSA-N 0 0 425.553 2.648 50 30 IFEARN C=CCSc1nnc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN32)s1 ZINC000009127767 569505256 /nfs/dbraw/zinc/50/52/56/569505256.db2.gz YPBOFJTUMMMMGE-UHFFFAOYSA-N 0 0 439.569 2.680 50 30 IFEARN C=CCn1c(C)cc(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1C ZINC000009154708 569508234 /nfs/dbraw/zinc/50/82/34/569508234.db2.gz CUIQDSJICKFEIW-XMMPIXPASA-N 0 0 435.480 2.626 50 30 IFEARN C=CCn1c(C)cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1C ZINC000009154709 569508237 /nfs/dbraw/zinc/50/82/37/569508237.db2.gz CUIQDSJICKFEIW-DEOSSOPVSA-N 0 0 435.480 2.626 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccco3)n1CCCOC(C)C)c2=O ZINC000009192085 569510721 /nfs/dbraw/zinc/51/07/21/569510721.db2.gz FBPWTUFSBGBNTR-UHFFFAOYSA-N 0 0 445.479 2.979 50 30 IFEARN CC(C)n1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000009223029 569512842 /nfs/dbraw/zinc/51/28/42/569512842.db2.gz INHOGJUIJRYCDC-NCELDCMTSA-N 0 0 428.408 2.751 50 30 IFEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCOCC1 ZINC000009303886 569521050 /nfs/dbraw/zinc/52/10/50/569521050.db2.gz AEHPTIDBODCFPY-OQLLNIDSSA-N 0 0 430.486 2.923 50 30 IFEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O ZINC000009354930 569525160 /nfs/dbraw/zinc/52/51/60/569525160.db2.gz IHKXCRIIPMQRID-RCCKNPSSSA-N 0 0 434.492 2.775 50 30 IFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009370573 569526854 /nfs/dbraw/zinc/52/68/54/569526854.db2.gz QYNUVQAZGPIIFS-SFHVURJKSA-N 0 0 443.843 2.963 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(F)cc1 ZINC000009375052 569527199 /nfs/dbraw/zinc/52/71/99/569527199.db2.gz DSYUUQGXLGSBKQ-JBCNATCCSA-N 0 0 440.471 2.675 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1 ZINC000009418767 569532465 /nfs/dbraw/zinc/53/24/65/569532465.db2.gz XYZVBFUAHWOWBV-DBWZVEGISA-N 0 0 444.534 2.813 50 30 IFEARN CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009419979 569532580 /nfs/dbraw/zinc/53/25/80/569532580.db2.gz KRTPJMAFLUUXJI-PYCZEHKTSA-N 0 0 438.571 2.646 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000009424358 569533104 /nfs/dbraw/zinc/53/31/04/569533104.db2.gz AHQRIEKJYPJPAA-HXUWFJFHSA-N 0 0 425.437 2.691 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000009442325 569535512 /nfs/dbraw/zinc/53/55/12/569535512.db2.gz KTCAUPSOUPSGMW-UHFFFAOYSA-N 0 0 439.415 2.604 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009449491 569536243 /nfs/dbraw/zinc/53/62/43/569536243.db2.gz PYRYQNICPQAOSV-IJVGZKLBSA-N 0 0 434.514 2.895 50 30 IFEARN COc1ccccc1CN1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009449457 569536249 /nfs/dbraw/zinc/53/62/49/569536249.db2.gz KEGFKXAFCACSJZ-YOLHHWNVSA-N 0 0 448.541 2.674 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000009471115 569538889 /nfs/dbraw/zinc/53/88/89/569538889.db2.gz TUPMFZZNMHTJTM-HXUWFJFHSA-N 0 0 425.437 2.778 50 30 IFEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4CO)ccc3C2=O)cc1OC ZINC000009481507 569539455 /nfs/dbraw/zinc/53/94/55/569539455.db2.gz 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COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1 ZINC000013556713 523886895 /nfs/dbraw/zinc/88/68/95/523886895.db2.gz QYYMOZFWJLTLDC-NJOYMBDGSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000013557019 523888521 /nfs/dbraw/zinc/88/85/21/523888521.db2.gz VGRCMWDUSCYTCW-MFHOCOOASA-N 0 0 444.578 2.577 50 30 IFEARN CCc1ccc(C2=NN/C(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)cc1 ZINC000089284810 523902569 /nfs/dbraw/zinc/90/25/69/523902569.db2.gz XMGGGEQGOOUXIE-UHFFFAOYSA-N 0 0 444.582 2.998 50 30 IFEARN COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000013005403 523914557 /nfs/dbraw/zinc/91/45/57/523914557.db2.gz FNEAFUFHDSNNAN-UHFFFAOYSA-N 0 0 433.599 2.838 50 30 IFEARN COCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)ccc1OC ZINC000023134110 523959387 /nfs/dbraw/zinc/95/93/87/523959387.db2.gz LLGLFMSPWHWQBM-UHFFFAOYSA-N 0 0 431.514 2.673 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000004787838 523970768 /nfs/dbraw/zinc/97/07/68/523970768.db2.gz LBNHQZSYZAQARQ-QHLBDZCJSA-N 0 0 431.460 2.628 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448702 524017604 /nfs/dbraw/zinc/01/76/04/524017604.db2.gz XHLAPHOKSAZYHF-MMCXBBQTSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013554779 524017985 /nfs/dbraw/zinc/01/79/85/524017985.db2.gz YMKSPBJHXBDBJS-ZSBAHVMLSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318453 524018977 /nfs/dbraw/zinc/01/89/77/524018977.db2.gz XHLAPHOKSAZYHF-RRQHQGNBSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000013691474 524192441 /nfs/dbraw/zinc/19/24/41/524192441.db2.gz RPSAWIFNTSXLJL-IBGZPJMESA-N 0 0 446.887 2.852 50 30 IFEARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C(C)=C1C(C)=O ZINC000013362440 524353803 /nfs/dbraw/zinc/35/38/03/524353803.db2.gz FXLWLQWXZBLXGE-VBKZILBWSA-N 0 0 440.418 2.610 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000013555648 524376853 /nfs/dbraw/zinc/37/68/53/524376853.db2.gz UZVBONSAXQMDMH-QFKKMDGZSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009450147 524381630 /nfs/dbraw/zinc/38/16/30/524381630.db2.gz GCYBWGDTYIVFQA-IBSNTXEOSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccccc1N(CCC#N)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1 ZINC000008776779 524530189 /nfs/dbraw/zinc/53/01/89/524530189.db2.gz MPWPAGUFVGAGHJ-UHFFFAOYSA-N 0 0 437.525 2.862 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009579981 524534081 /nfs/dbraw/zinc/53/40/81/524534081.db2.gz FYDFVCWDOMJPGH-RLCYIWLXSA-N 0 0 434.514 2.678 50 30 IFEARN Cc1ccccc1-c1nc2scc(CCNC(=O)C(=O)Nc3ccccc3C#N)n2n1 ZINC000017136117 525012786 /nfs/dbraw/zinc/01/27/86/525012786.db2.gz AGGCNLKGDQMFNH-UHFFFAOYSA-N 0 0 430.493 2.935 50 30 IFEARN C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)Nc1n[nH]c(C(F)(F)F)n1 ZINC000072403629 525030447 /nfs/dbraw/zinc/03/04/47/525030447.db2.gz JVVMZUCLBOKXHC-JTQLQIEISA-N 0 0 445.833 2.985 50 30 IFEARN CS(=O)(=O)N1CCc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc21 ZINC000012596319 525185082 /nfs/dbraw/zinc/18/50/82/525185082.db2.gz GFKHLFGWSLUWIE-UHFFFAOYSA-N 0 0 431.499 2.645 50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)Nc3sccc3C#N)CC2)cc1 ZINC000012595096 525528680 /nfs/dbraw/zinc/52/86/80/525528680.db2.gz YXMWUHFGWFEMRU-MRXNPFEDSA-N 0 0 432.571 2.652 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1 ZINC000013470758 525783779 /nfs/dbraw/zinc/78/37/79/525783779.db2.gz JNJKDYHNACKWPJ-HXUWFJFHSA-N 0 0 426.469 2.507 50 30 IFEARN C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc2ccccc2c1 ZINC000022832367 525889349 /nfs/dbraw/zinc/88/93/49/525889349.db2.gz RLZGQZSFCCMVJM-OAHLLOKOSA-N 0 0 437.477 2.560 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009187036 525926539 /nfs/dbraw/zinc/92/65/39/525926539.db2.gz SBLVDECGMACIPU-DBWZVEGISA-N 0 0 430.551 2.535 50 30 IFEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000012437344 525964674 /nfs/dbraw/zinc/96/46/74/525964674.db2.gz IJTLAEQJCTYJFP-WYMPLXKRSA-N 0 0 436.903 2.890 50 30 IFEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000035190340 525966538 /nfs/dbraw/zinc/96/65/38/525966538.db2.gz FNSCGFVBHDMBTL-MSXFZWOLSA-N 0 0 436.903 2.890 50 30 IFEARN Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000057879540 526144385 /nfs/dbraw/zinc/14/43/85/526144385.db2.gz BNLKYGIOCBKINE-UHFFFAOYSA-N 0 0 426.542 2.857 50 30 IFEARN O=C(NCCc1ccc(Cl)cc1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000002686749 526403941 /nfs/dbraw/zinc/40/39/41/526403941.db2.gz FREANBBOAHARMD-MSOLQXFVSA-N 0 0 449.985 2.802 50 30 IFEARN N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccc(F)cc1 ZINC000015278704 526452059 /nfs/dbraw/zinc/45/20/59/526452059.db2.gz KQUPQGNEDLURIN-UHFFFAOYSA-N 0 0 444.467 2.888 50 30 IFEARN N#CCCN(CCC#N)C(=O)COC(=O)Cc1csc(COc2ccc(F)cc2)n1 ZINC000036713203 526454925 /nfs/dbraw/zinc/45/49/25/526454925.db2.gz FAJDVEHKBRRMER-UHFFFAOYSA-N 0 0 430.461 2.603 50 30 IFEARN N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)s2)cc1 ZINC000012532281 526632090 /nfs/dbraw/zinc/63/20/90/526632090.db2.gz XVDRBIWYWAXBNM-GJZGRUSLSA-N 0 0 439.522 2.592 50 30 IFEARN O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013164844 526646394 /nfs/dbraw/zinc/64/63/94/526646394.db2.gz WQTFALIXKHEUNC-UHFFFAOYSA-N 0 0 445.526 2.840 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000009664581 526651874 /nfs/dbraw/zinc/65/18/74/526651874.db2.gz ITCKWWHISMUGSJ-UHFFFAOYSA-N 0 0 441.509 2.918 50 30 IFEARN N#Cc1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000012556348 526723407 /nfs/dbraw/zinc/72/34/07/526723407.db2.gz CHQGRFRWVGVMTO-UHFFFAOYSA-N 0 0 434.521 2.656 50 30 IFEARN N#Cc1cccc(OCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1 ZINC000012768153 526725436 /nfs/dbraw/zinc/72/54/36/526725436.db2.gz CXSQPTFTXNMREU-UHFFFAOYSA-N 0 0 425.510 2.701 50 30 IFEARN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020618025 526914153 /nfs/dbraw/zinc/91/41/53/526914153.db2.gz OUJULLMAOWUMBC-AABGKKOBSA-N 0 0 441.578 2.984 50 30 IFEARN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020618020 526914652 /nfs/dbraw/zinc/91/46/52/526914652.db2.gz OUJULLMAOWUMBC-AQNXPRMDSA-N 0 0 441.578 2.984 50 30 IFEARN Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020789826 526967060 /nfs/dbraw/zinc/96/70/60/526967060.db2.gz CZSLVQPVKXNCJI-UHFFFAOYSA-N 0 0 435.484 2.984 50 30 IFEARN Cn1c(=O)c(C#N)c(NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n(C)c1=O ZINC000022195444 527023224 /nfs/dbraw/zinc/02/32/24/527023224.db2.gz VLTWTHPEEBPNNT-UHFFFAOYSA-N 0 0 430.443 2.560 50 30 IFEARN Cn1c2[nH]c(=NN=Cc3ccc(O)cc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000009403401 527119427 /nfs/dbraw/zinc/11/94/27/527119427.db2.gz PVKUFKJCYWFSCD-DHRITJCHSA-N 0 0 440.463 2.776 50 30 IFEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1CCN1CCN(c2ccccc2F)CC1 ZINC000064838169 527137319 /nfs/dbraw/zinc/13/73/19/527137319.db2.gz BHMBWVYCMUPJHA-UHFFFAOYSA-N 0 0 437.544 2.770 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000013127331 527176552 /nfs/dbraw/zinc/17/65/52/527176552.db2.gz ARRXHMFQZZQUKN-OAQYLSRUSA-N 0 0 442.479 2.903 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000013556467 527228078 /nfs/dbraw/zinc/22/80/78/527228078.db2.gz MCCRUAQZZGEOSB-BKSSVATDSA-N 0 0 436.505 2.805 50 30 IFEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000032905209 527326160 /nfs/dbraw/zinc/32/61/60/527326160.db2.gz HKXJJWXIOUTCOI-UHFFFAOYSA-N 0 0 447.516 2.755 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 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COC(=O)/C=C1/SC(N/N=C2\C(=O)N3c4c2c(C)c(C)cc4C(C)=CC3(C)C)=NC1=O ZINC000101596943 557294131 /nfs/dbraw/zinc/29/41/31/557294131.db2.gz RSLFKHHWCDHHMG-PCKMBBMYSA-N 0 0 438.509 2.826 50 30 IFEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCOCC2)C1=O ZINC000101682397 557295096 /nfs/dbraw/zinc/29/50/96/557295096.db2.gz UDOPHEVAHGGGRF-CLCOLTQESA-N 0 0 443.960 2.975 50 30 IFEARN C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1C1CCCCC1 ZINC000014125723 557306482 /nfs/dbraw/zinc/30/64/82/557306482.db2.gz QPYHOWWKDCKUQN-UHFFFAOYSA-N 0 0 427.578 2.743 50 30 IFEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000084544629 557309887 /nfs/dbraw/zinc/30/98/87/557309887.db2.gz HERGDRWFYBQWGV-UHFFFAOYSA-N 0 0 426.484 2.533 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O ZINC000002838655 557315862 /nfs/dbraw/zinc/31/58/62/557315862.db2.gz LUNLAKLASDMZFY-MRXNPFEDSA-N 0 0 445.541 2.794 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000102433047 557322596 /nfs/dbraw/zinc/32/25/96/557322596.db2.gz IOIOGHYDSBNBKB-MRJHHRETSA-N 0 0 440.496 2.701 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102484717 557331213 /nfs/dbraw/zinc/33/12/13/557331213.db2.gz FKWPYAYRJPBDOU-YDJIHCHBSA-N 0 0 427.453 2.517 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)s1 ZINC000102494003 557335521 /nfs/dbraw/zinc/33/55/21/557335521.db2.gz FMMYVDNKCJPEEE-WOOAAIBNSA-N 0 0 441.553 2.904 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102498572 557336568 /nfs/dbraw/zinc/33/65/68/557336568.db2.gz QUHDLZWLHPVWGU-GHNGSUTGSA-N 0 0 431.441 2.764 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000102498235 557336575 /nfs/dbraw/zinc/33/65/75/557336575.db2.gz MFOABLXJNRSMMB-JBCNATCCSA-N 0 0 433.464 2.582 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102500495 557337887 /nfs/dbraw/zinc/33/78/87/557337887.db2.gz NWQDKDZAAUMLCQ-YDJIHCHBSA-N 0 0 442.537 2.901 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102532551 557343791 /nfs/dbraw/zinc/34/37/91/557343791.db2.gz WYAFGJSKXYHIAS-WOOAAIBNSA-N 0 0 426.425 2.980 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1Cl ZINC000102536826 557345663 /nfs/dbraw/zinc/34/56/63/557345663.db2.gz SPHMQZWMUGXYCZ-WOOAAIBNSA-N 0 0 446.887 2.696 50 30 IFEARN N#Cc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NCc3cccs3)CC2)cc1 ZINC000023332957 557346364 /nfs/dbraw/zinc/34/63/64/557346364.db2.gz WVBJJWJXEAMVOA-UHFFFAOYSA-N 0 0 431.521 2.907 50 30 IFEARN COc1ccccc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000102590441 557357004 /nfs/dbraw/zinc/35/70/04/557357004.db2.gz CIQBXXNOPZHVTK-HXUWFJFHSA-N 0 0 438.528 2.972 50 30 IFEARN COc1ccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@@H]3CCCO3)CC2)cc1 ZINC000102633106 557360279 /nfs/dbraw/zinc/36/02/79/557360279.db2.gz ODRYGCSEHQUXFV-QFIPXVFZSA-N 0 0 438.528 2.972 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000102707623 557367151 /nfs/dbraw/zinc/36/71/51/557367151.db2.gz CMPKKJACVUPIKR-SASZOBLLSA-N 0 0 447.896 2.654 50 30 IFEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000102740719 557375985 /nfs/dbraw/zinc/37/59/85/557375985.db2.gz NOOUNUUXRRBOBI-NHFXJNLRSA-N 0 0 435.459 2.941 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102741733 557376391 /nfs/dbraw/zinc/37/63/91/557376391.db2.gz PWPRDWWORAHHCH-MRJHHRETSA-N 0 0 449.511 2.754 50 30 IFEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000102743700 557376707 /nfs/dbraw/zinc/37/67/07/557376707.db2.gz IVOKPFFPOWDHBI-WOOAAIBNSA-N 0 0 446.887 2.696 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c(OC)c1 ZINC000102745026 557377680 /nfs/dbraw/zinc/37/76/80/557377680.db2.gz MFBOUOXHIHQOCJ-JBCNATCCSA-N 0 0 448.479 2.807 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102751955 557383138 /nfs/dbraw/zinc/38/31/38/557383138.db2.gz KZBDPXOJPBPKGK-JBCNATCCSA-N 0 0 449.511 2.754 50 30 IFEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102804066 557386054 /nfs/dbraw/zinc/38/60/54/557386054.db2.gz MWFJSXVJTHNREQ-JBCNATCCSA-N 0 0 429.432 2.870 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102872656 557395887 /nfs/dbraw/zinc/39/58/87/557395887.db2.gz OJGSLBJCDNYCAQ-PGVNHDJNSA-N 0 0 448.523 2.943 50 30 IFEARN CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102869595 557405040 /nfs/dbraw/zinc/40/50/40/557405040.db2.gz LCAJIXDJAVIILP-YDJIHCHBSA-N 0 0 440.452 2.588 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102895608 557406502 /nfs/dbraw/zinc/40/65/02/557406502.db2.gz KKVIRWWAXCRAKP-SELCWUDQSA-N 0 0 446.843 2.679 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1 ZINC000102881591 557408117 /nfs/dbraw/zinc/40/81/17/557408117.db2.gz XPBYIHRWVYQWPJ-HOGKFDNTSA-N 0 0 436.508 2.758 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000103880771 557442597 /nfs/dbraw/zinc/44/25/97/557442597.db2.gz RNRLSBKZCQPTKQ-YDJIHCHBSA-N 0 0 427.453 2.781 50 30 IFEARN O=c1c(C=[NH+]CCN2CCOCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000108892020 557544337 /nfs/dbraw/zinc/54/43/37/557544337.db2.gz AIMJWBNIKCTSQX-JJFYIABZSA-N 0 0 425.436 2.545 50 30 IFEARN CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1 ZINC000012421098 557837710 /nfs/dbraw/zinc/83/77/10/557837710.db2.gz MEQKQRPVYOYEEE-UHFFFAOYSA-N 0 0 429.546 2.530 50 30 IFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1 ZINC000239439347 557844818 /nfs/dbraw/zinc/84/48/18/557844818.db2.gz ZUHUKYOJROICEJ-CCMJGWDWSA-N 0 0 443.496 2.965 50 30 IFEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(C[C@@H]2CCCO2)c1=O ZINC000034694330 557848783 /nfs/dbraw/zinc/84/87/83/557848783.db2.gz JYDXASVOETXHAF-FQEVSTJZSA-N 0 0 441.491 2.756 50 30 IFEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(C[C@H]2CCCO2)c1=O ZINC000034694331 557848794 /nfs/dbraw/zinc/84/87/94/557848794.db2.gz JYDXASVOETXHAF-HXUWFJFHSA-N 0 0 441.491 2.756 50 30 IFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1 ZINC000002657431 562929571 /nfs/dbraw/zinc/92/95/71/562929571.db2.gz ABTVJGZQQOTBTR-LJQANCHMSA-N 0 0 431.466 2.549 50 30 IFEARN COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O ZINC000003995884 562940569 /nfs/dbraw/zinc/94/05/69/562940569.db2.gz QDLHCMPXEPAAMD-MUCKBVKJSA-N 0 0 428.437 2.536 50 30 in-vitro IFEARN Cc1nn(CCC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000008608104 562957442 /nfs/dbraw/zinc/95/74/42/562957442.db2.gz HCWLVOZHXZXPHY-UHFFFAOYSA-N 0 0 429.546 2.821 50 30 IFEARN CCOc1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860463 562977570 /nfs/dbraw/zinc/97/75/70/562977570.db2.gz HFAVBRMQUFQABU-RTBURBONSA-N 0 0 445.566 2.756 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccccc1Cl ZINC000009860471 562977603 /nfs/dbraw/zinc/97/76/03/562977603.db2.gz GOXPIKLQOUMMNN-QZTJIDSGSA-N 0 0 449.985 2.688 50 30 IFEARN Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860615 562977613 /nfs/dbraw/zinc/97/76/13/562977613.db2.gz PQGWOYJYXJSDEG-QZTJIDSGSA-N 0 0 433.530 2.554 50 30 IFEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)[C@H]1COc2ccccc2O1 ZINC000013147070 562985350 /nfs/dbraw/zinc/98/53/50/562985350.db2.gz LGTMQXORORCNNT-LJQANCHMSA-N 0 0 429.498 2.716 50 30 IFEARN CC(=O)N(c1cccc(Br)c1)C1=C(NCCO)C(=O)c2ccccc2C1=O ZINC000019720613 563022853 /nfs/dbraw/zinc/02/28/53/563022853.db2.gz GBGUQVDRQKBDLS-UHFFFAOYSA-N 0 0 429.270 2.675 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020218894 563024104 /nfs/dbraw/zinc/02/41/04/563024104.db2.gz RFFCRMYNEHOUMX-HYGBKTPJSA-N 0 0 438.480 2.598 50 30 IFEARN N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 ZINC000025169870 568646809 /nfs/dbraw/zinc/64/68/09/568646809.db2.gz IFNASPAUTUSEHG-QGZVFWFLSA-N 0 0 432.473 2.720 50 30 IFEARN CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000001105805 568660586 /nfs/dbraw/zinc/66/05/86/568660586.db2.gz HPGVBDHHICAFBU-UPCLLVRISA-N 0 0 436.439 2.714 50 30 IFEARN O=[N+]([O-])c1ccc(N=NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCC2)c1 ZINC000015161909 568731854 /nfs/dbraw/zinc/73/18/54/568731854.db2.gz BTEQHQSMSJUUES-UDWIEESQSA-N 0 0 432.458 2.944 50 30 IFEARN COc1ccc(-n2cc([O-])c3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1 ZINC000034886159 568738575 /nfs/dbraw/zinc/73/85/75/568738575.db2.gz XGGOTYRHWKLSPD-UHFFFAOYSA-N 0 0 429.484 2.999 50 30 IFEARN N#Cc1ccc(NCCNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc1 ZINC000031576885 568740442 /nfs/dbraw/zinc/74/04/42/568740442.db2.gz OUTPNRYNYLFBPT-UHFFFAOYSA-N 0 0 444.517 2.950 50 30 IFEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21 ZINC000001889141 568742021 /nfs/dbraw/zinc/74/20/21/568742021.db2.gz IJPPHIBTBOQIHD-MSUUIHNZSA-N 0 0 427.800 2.912 50 30 IFEARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C#N)cc1 ZINC000015318735 568755355 /nfs/dbraw/zinc/75/53/55/568755355.db2.gz MMVACPRWDSTJAE-UHFFFAOYSA-N 0 0 429.498 2.759 50 30 IFEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NC[C@@H]4CCCO4)ccc3C2=O)c1OC ZINC000263585151 568758879 /nfs/dbraw/zinc/75/88/79/568758879.db2.gz FPTZIAYUCURKMD-QREGZJMFSA-N 0 0 439.464 2.994 50 30 IFEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CCCO4)ccc3C2=O)c1OC ZINC000263585150 568758896 /nfs/dbraw/zinc/75/88/96/568758896.db2.gz FPTZIAYUCURKMD-BYINCCNUSA-N 0 0 439.464 2.994 50 30 IFEARN O=P(C(=Nc1ccc(Cl)cc1)N1CCOCC1)(N1CCOCC1)N1CCOCC1 ZINC000263621581 568778387 /nfs/dbraw/zinc/77/83/87/568778387.db2.gz YUJQFEWYDWIFFD-UHFFFAOYSA-N 0 0 442.884 2.517 50 30 IFEARN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(OC)c1 ZINC000015583747 568798752 /nfs/dbraw/zinc/79/87/52/568798752.db2.gz XJVOESMVUIGSMO-UHFFFAOYSA-N 0 0 429.498 2.615 50 30 IFEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943865 568800589 /nfs/dbraw/zinc/80/05/89/568800589.db2.gz PGTHVNOOVOQNSQ-YPENRWOSSA-N 0 0 425.437 2.787 50 30 IFEARN C#CC1(NS(=O)(=O)c2ccc(SCC(=O)OCC)c([N+](=O)[O-])c2)CCCCC1 ZINC000008618016 568815323 /nfs/dbraw/zinc/81/53/23/568815323.db2.gz XMQMKMNJHGGXSS-UHFFFAOYSA-N 0 0 426.516 2.864 50 30 IFEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000026016686 568820892 /nfs/dbraw/zinc/82/08/92/568820892.db2.gz DITYOMMZQYYFAV-UHFFFAOYSA-N 0 0 438.484 2.701 50 30 IFEARN C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 ZINC000011913062 568821047 /nfs/dbraw/zinc/82/10/47/568821047.db2.gz JSMFADZAGUFSHX-QGZVFWFLSA-N 0 0 449.511 2.591 50 30 IFEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 ZINC000014961200 568827592 /nfs/dbraw/zinc/82/75/92/568827592.db2.gz UGPUOYJIDBVRAT-SFHVURJKSA-N 0 0 440.544 2.851 50 30 IFEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S ZINC000015318890 568828245 /nfs/dbraw/zinc/82/82/45/568828245.db2.gz VOZWBRAAILOFGU-KRWDZBQOSA-N 0 0 427.482 2.579 50 30 IFEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=S ZINC000015318893 568828326 /nfs/dbraw/zinc/82/83/26/568828326.db2.gz VOZWBRAAILOFGU-QGZVFWFLSA-N 0 0 427.482 2.579 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccccc1 ZINC000016676635 568830019 /nfs/dbraw/zinc/83/00/19/568830019.db2.gz RSJCNIMVWSDWCC-GFCAVMEOSA-N 0 0 446.528 2.973 50 30 IFEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000016732044 568830334 /nfs/dbraw/zinc/83/03/34/568830334.db2.gz KAAMLGIDDFLGRS-FBKCMUNRSA-N 0 0 442.566 2.981 50 30 IFEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1 ZINC000002451029 568835987 /nfs/dbraw/zinc/83/59/87/568835987.db2.gz MJBDPFMUWKCKSF-UHFFFAOYSA-N 0 0 435.556 2.571 50 30 IFEARN Cn1c2ccccc2nc1-c1c(N)n(NC(=O)c2ccccc2)c2nc(C#N)c(C#N)nc21 ZINC000006144051 568845795 /nfs/dbraw/zinc/84/57/95/568845795.db2.gz ZOLSWVFWAPOJHS-UHFFFAOYSA-N 0 0 433.435 2.694 50 30 IFEARN C=CCOc1cccc(C(=O)N2CCc3nnc([C@H](NC(=O)CC)C(C)C)n3CC2)c1 ZINC000019227564 568853865 /nfs/dbraw/zinc/85/38/65/568853865.db2.gz HTCVOHRKXLCZFF-OAQYLSRUSA-N 0 0 425.533 2.765 50 30 IFEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1 ZINC000015880102 568853935 /nfs/dbraw/zinc/85/39/35/568853935.db2.gz QIYWUIITSNHXSG-UHFFFAOYSA-N 0 0 432.571 2.746 50 30 IFEARN C=CCn1c(Cc2csc(NC(=O)CCNC(=O)Cc3ccccc3)n2)n[nH]c1=S ZINC000023041934 568859280 /nfs/dbraw/zinc/85/92/80/568859280.db2.gz WDKDHMMVFLIMRT-UHFFFAOYSA-N 0 0 442.570 2.861 50 30 IFEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCCn1nnnc1CN1CCOCC1 ZINC000023130215 568859474 /nfs/dbraw/zinc/85/94/74/568859474.db2.gz MDXVHHMYWWUORA-YADHBBJMSA-N 0 0 436.560 2.760 50 30 IFEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCOCC1 ZINC000032579550 568866153 /nfs/dbraw/zinc/86/61/53/568866153.db2.gz NRFPINUSRODQEK-UHFFFAOYSA-N 0 0 428.558 2.873 50 30 IFEARN C=CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(CCCC)C(=O)[C@@H]32)C1=O ZINC000217650944 568883365 /nfs/dbraw/zinc/88/33/65/568883365.db2.gz NCNIDYUNYSXZSI-WEGMGINNSA-N 0 0 427.570 2.541 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000006445686 568907685 /nfs/dbraw/zinc/90/76/85/568907685.db2.gz UMQDVRLUAVRRHQ-INIZCTEOSA-N 0 0 447.241 2.928 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000001791944 568908010 /nfs/dbraw/zinc/90/80/10/568908010.db2.gz YJDXTSYGNFMXME-BARSGRSVSA-N 0 0 446.528 2.973 50 30 IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCC4(C[C@]5(C)[C@H]3CC[C@@]21C)OCCO4 ZINC000253502321 568920251 /nfs/dbraw/zinc/92/02/51/568920251.db2.gz CBVIEVGPVMSOTN-AZDUBGRTSA-N 0 0 448.556 2.767 50 30 IFEARN C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000089444093 568925194 /nfs/dbraw/zinc/92/51/94/568925194.db2.gz YTIFVNYNRJEAKL-UHFFFAOYSA-N 0 0 439.877 2.754 50 30 IFEARN Cn1nc(-c2nnc(-c3ccccc3)o2)c2c1CCN(S(=O)(=O)c1cccc(C#N)c1)C2 ZINC000064566734 568933608 /nfs/dbraw/zinc/93/36/08/568933608.db2.gz VJONHKUOCKQWPB-UHFFFAOYSA-N 0 0 446.492 2.756 50 30 IFEARN N#Cc1ccccc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 ZINC000013141200 569125695 /nfs/dbraw/zinc/12/56/95/569125695.db2.gz WNZYBGCUADDWIB-UHFFFAOYSA-N 0 0 442.522 2.921 50 30 IFEARN Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000065318856 569134546 /nfs/dbraw/zinc/13/45/46/569134546.db2.gz ZMXYQORNXHHRKB-UHFFFAOYSA-N 0 0 437.481 2.954 50 30 IFEARN CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3sccc3C#N)CC2=O)cc1 ZINC000009884240 569150311 /nfs/dbraw/zinc/15/03/11/569150311.db2.gz KSYUMAOITMSRPJ-OAHLLOKOSA-N 0 0 446.554 2.642 50 30 IFEARN N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1 ZINC000016842464 569163443 /nfs/dbraw/zinc/16/34/43/569163443.db2.gz OLKZBPNERAFBHG-UHFFFAOYSA-N 0 0 431.524 2.556 50 30 IFEARN COc1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1COC(C)=O ZINC000017136220 569174526 /nfs/dbraw/zinc/17/45/26/569174526.db2.gz QXHUGOOGLMSUOM-UHFFFAOYSA-N 0 0 441.303 2.833 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000252383318 569183212 /nfs/dbraw/zinc/18/32/12/569183212.db2.gz GMXGKUIUZPUYLI-MULLBJCYSA-N 0 0 430.551 2.751 50 30 IFEARN COc1cc(C=NN=C2NC(=O)C(C)(C)S2)ccc1OS(=O)(=O)c1ccccc1 ZINC000252628606 569203584 /nfs/dbraw/zinc/20/35/84/569203584.db2.gz SUBBEMCCPBLYRF-UHFFFAOYSA-N 0 0 433.511 2.794 50 30 IFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000252670117 569209962 /nfs/dbraw/zinc/20/99/62/569209962.db2.gz JQCFQCJNEPGOPV-QHCPKHFHSA-N 0 0 447.560 2.899 50 30 IFEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)cc1 ZINC000252673610 569210187 /nfs/dbraw/zinc/21/01/87/569210187.db2.gz RFIVYKZVAUBHIB-JOCHJYFZSA-N 0 0 448.500 2.562 50 30 IFEARN CCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000085210469 569258574 /nfs/dbraw/zinc/25/85/74/569258574.db2.gz ITYMTTQVNYAJAA-LSJJRCJASA-N 0 0 448.531 2.857 50 30 IFEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21 ZINC000002376388 569289379 /nfs/dbraw/zinc/28/93/79/569289379.db2.gz FYZWDVNJIQTUJY-LGJNPRDNSA-N 0 0 428.452 2.751 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3)n1C[C@H]1CCCO1)c2=O ZINC000009222368 569294574 /nfs/dbraw/zinc/29/45/74/569294574.db2.gz SRHXCYYUGXKIHH-JWYWCWIRSA-N 0 0 439.475 2.749 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ccc3c(c2)CCC3)CC1 ZINC000013039317 569307608 /nfs/dbraw/zinc/30/76/08/569307608.db2.gz VZHHGQUATRIMKT-UHFFFAOYSA-N 0 0 441.578 2.672 50 30 IFEARN CCS(=O)(=O)N(C)CC(=O)N[C@H](C)c1ccc(Br)cc1OCCCO ZINC000328592154 569317199 /nfs/dbraw/zinc/31/71/99/569317199.db2.gz CVOBKSFBUOZIEM-GFCCVEGCSA-N 0 0 437.356 2.509 50 30 IFEARN N#Cc1cc(NC(=O)[C@@H]2CC(c3cc(F)ccc3F)=NO2)ccc1N1CCC(O)CC1 ZINC000079067099 569324309 /nfs/dbraw/zinc/32/43/09/569324309.db2.gz ZXCRGVAFPXGWFD-NRFANRHFSA-N 0 0 426.423 2.929 50 30 IFEARN Cn1c2nc(Oc3cccc(/C=N\O)c3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000020036199 569332775 /nfs/dbraw/zinc/33/27/75/569332775.db2.gz NFZPIDXWXHMSOZ-KSEXSDGBSA-N 0 0 439.859 2.736 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020100528 569333919 /nfs/dbraw/zinc/33/39/19/569333919.db2.gz RVKUNPHQTUWRGT-HXUWFJFHSA-N 0 0 426.469 2.589 50 30 IFEARN COc1ccc(OC)c([C@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)c1 ZINC000020135784 569335686 /nfs/dbraw/zinc/33/56/86/569335686.db2.gz VTDMOENXZANMJZ-OAHLLOKOSA-N 0 0 443.456 2.651 50 30 IFEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000020218887 569356813 /nfs/dbraw/zinc/35/68/13/569356813.db2.gz GDHSOYNKOGIRNA-IRUYWQDXSA-N 0 0 426.444 2.729 50 30 IFEARN C[C@H](CNC(=O)c1cccc(C#N)c1)OC(=O)C1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000095451345 569367908 /nfs/dbraw/zinc/36/79/08/569367908.db2.gz LWIBDNMDZJIXOI-QGZVFWFLSA-N 0 0 444.491 2.644 50 30 IFEARN COCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000254488902 569374975 /nfs/dbraw/zinc/37/49/75/569374975.db2.gz NDBWWENZFPQPKQ-UHFFFAOYSA-N 0 0 448.483 2.507 50 30 IFEARN CCOC(=O)c1c(NC(=O)NC[C@@H](C)N(C)c2ccccc2)c(C#N)cn1CCOC ZINC000095942310 569375586 /nfs/dbraw/zinc/37/55/86/569375586.db2.gz UMVZRLYPBSAROU-MRXNPFEDSA-N 0 0 427.505 2.829 50 30 IFEARN CN(CC(=O)N1CC(Oc2ccc(C#N)cc2)C1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000095943079 569375707 /nfs/dbraw/zinc/37/57/07/569375707.db2.gz WFICHGCCWRLIDD-UHFFFAOYSA-N 0 0 435.505 2.622 50 30 IFEARN CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2Cl)c(OC)c1 ZINC000095976693 569377602 /nfs/dbraw/zinc/37/76/02/569377602.db2.gz KELKOYWYFOCNKM-UHFFFAOYSA-N 0 0 429.907 2.783 50 30 IFEARN N#Cc1ccc(C(=O)Cn2cnc3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(F)cc2)cc1 ZINC000096281358 569389961 /nfs/dbraw/zinc/38/99/61/569389961.db2.gz HVEPIEIPAHDVMR-UHFFFAOYSA-N 0 0 429.411 2.577 50 30 IFEARN CN1OC[C@@H](S(=O)(=O)NCc2cccc(C(F)(F)F)c2)[C@H]1c1ccc(C#N)cc1 ZINC000096281763 569390024 /nfs/dbraw/zinc/39/00/24/569390024.db2.gz GMOORMUSKDBYDI-QZTJIDSGSA-N 0 0 425.432 2.983 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(CNC(=O)C4CC4)cs3)C2)cc1 ZINC000096372868 569398050 /nfs/dbraw/zinc/39/80/50/569398050.db2.gz STJINUMPBJPQMZ-INIZCTEOSA-N 0 0 430.555 2.609 50 30 IFEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2 ZINC000097077644 569402922 /nfs/dbraw/zinc/40/29/22/569402922.db2.gz NGJLUVFJMJNTEL-QFIPXVFZSA-N 0 0 444.557 2.801 50 30 IFEARN O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F ZINC000002684900 569416897 /nfs/dbraw/zinc/41/68/97/569416897.db2.gz CVSQCJRLWHFFAM-UHFFFAOYSA-N 0 0 427.250 2.831 50 30 IFEARN COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)cc1 ZINC000057426602 569434595 /nfs/dbraw/zinc/43/45/95/569434595.db2.gz BLQFYMIXIMIBQT-UHFFFAOYSA-N 0 0 446.488 2.792 50 30 IFEARN N#Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1 ZINC000057504071 569438133 /nfs/dbraw/zinc/43/81/33/569438133.db2.gz NELZBCKEFOORRP-UHFFFAOYSA-N 0 0 437.419 2.723 50 30 IFEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)cc1 ZINC000029984802 569440000 /nfs/dbraw/zinc/44/00/00/569440000.db2.gz XSDBAPJDLNVSFT-UHFFFAOYSA-N 0 0 430.508 2.555 50 30 IFEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000003318850 569445888 /nfs/dbraw/zinc/44/58/88/569445888.db2.gz GHKGIUSOMXXTQY-UHFFFAOYSA-N 0 0 447.538 2.544 50 30 IFEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000003350360 569447371 /nfs/dbraw/zinc/44/73/71/569447371.db2.gz GBBDOECECIAXIN-ZDUSSCGKSA-N 0 0 433.511 2.788 50 30 IFEARN Cn1c(N=NCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004112679 569459396 /nfs/dbraw/zinc/45/93/96/569459396.db2.gz AUWBQRVCHJJJLY-WYMPLXKRSA-N 0 0 440.548 2.717 50 30 IFEARN COC(=O)CSCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000008789626 569475935 /nfs/dbraw/zinc/47/59/35/569475935.db2.gz AIJFMQZZYUFIQB-NSICTAEPSA-N 0 0 448.581 2.904 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(N[C@@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S ZINC000008857880 569479856 /nfs/dbraw/zinc/47/98/56/569479856.db2.gz PRCXVXJOKMODHF-OJNRTJSBSA-N 0 0 430.555 2.573 50 30 IFEARN CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCc1cccc(C#N)c1 ZINC000040119068 569489344 /nfs/dbraw/zinc/48/93/44/569489344.db2.gz ILXCCZJLVFOKHJ-QGZVFWFLSA-N 0 0 430.511 2.609 50 30 IFEARN COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccc(Br)cc1C ZINC000008987947 569494874 /nfs/dbraw/zinc/49/48/74/569494874.db2.gz RFUUFFFKIBUMKJ-UHFFFAOYSA-N 0 0 432.274 2.772 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008996882 569495914 /nfs/dbraw/zinc/49/59/14/569495914.db2.gz ORBHBZJOGFSICS-MOBKVPTQSA-N 0 0 436.508 2.839 50 30 IFEARN C=CCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009001489 569496003 /nfs/dbraw/zinc/49/60/03/569496003.db2.gz OFOVOEJCLLWHME-ZVHZXABRSA-N 0 0 430.468 2.634 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1 ZINC000009008514 569496392 /nfs/dbraw/zinc/49/63/92/569496392.db2.gz ZBNAPGJOVDVACU-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000009041125 569497615 /nfs/dbraw/zinc/49/76/15/569497615.db2.gz LWOCPYXQQUPORL-WOOAAIBNSA-N 0 0 430.888 2.995 50 30 IFEARN CCCCNC1=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)C(=O)c2ccccc2C1=O ZINC000009090504 569501023 /nfs/dbraw/zinc/50/10/23/569501023.db2.gz NCVMXTLLFYRHSL-UHFFFAOYSA-N 0 0 441.509 2.604 50 30 IFEARN CC(=O)Nc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000009118030 569503202 /nfs/dbraw/zinc/50/32/02/569503202.db2.gz WXBWIPPQZYMAQB-IBGZPJMESA-N 0 0 429.480 2.866 50 30 IFEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C(=O)OCC)cc2)n(C)c1=O ZINC000009150002 569507377 /nfs/dbraw/zinc/50/73/77/569507377.db2.gz YMNAVNWTNPFIGS-UHFFFAOYSA-N 0 0 435.484 2.508 50 30 IFEARN Cc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1 ZINC000009161321 569508729 /nfs/dbraw/zinc/50/87/29/569508729.db2.gz COEYXNKIDQCRGM-WQVDJDJCSA-N 0 0 438.512 2.744 50 30 IFEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000009222987 569512848 /nfs/dbraw/zinc/51/28/48/569512848.db2.gz YYTULTWKLJDBPW-XAYXJRQQSA-N 0 0 441.491 2.834 50 30 IFEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000009240000 569514586 /nfs/dbraw/zinc/51/45/86/569514586.db2.gz YTJDQLNJHNGXSL-WWTZIWLLSA-N 0 0 435.340 2.990 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009242672 569514681 /nfs/dbraw/zinc/51/46/81/569514681.db2.gz MNXZDIRDWDPQLT-FQEVSTJZSA-N 0 0 427.453 2.673 50 30 IFEARN Cc1cccc(N2C(=O)S[C@@H](SC(=N)Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000009309435 569521559 /nfs/dbraw/zinc/52/15/59/569521559.db2.gz PNCJJWLEHRCDSM-OAHLLOKOSA-N 0 0 436.540 2.548 50 30 IFEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(OC)c1 ZINC000009348021 569524383 /nfs/dbraw/zinc/52/43/83/569524383.db2.gz XQGJLNNURQXTPZ-CLOLTHTBSA-N 0 0 426.560 2.741 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009424498 569533068 /nfs/dbraw/zinc/53/30/68/569533068.db2.gz ICOQIKJGOVFZMH-OAQYLSRUSA-N 0 0 438.480 2.749 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000009446697 569535976 /nfs/dbraw/zinc/53/59/76/569535976.db2.gz SKTLJGHNULCFRC-AEPNEWLMSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000009447829 569536085 /nfs/dbraw/zinc/53/60/85/569536085.db2.gz XMEWTNZMACLBMM-RLCYIWLXSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009452916 569536584 /nfs/dbraw/zinc/53/65/84/569536584.db2.gz ABCOIBKXAHBHQV-ZSBAHVMLSA-N 0 0 430.551 2.929 50 30 IFEARN CCN(CC)S(=O)(=O)c1ccc(NCCCCCc2[nH]nc(N)c2C#N)c([N+](=O)[O-])c1 ZINC000009493207 569540714 /nfs/dbraw/zinc/54/07/14/569540714.db2.gz UASFEDKSUGUYQJ-UHFFFAOYSA-N 0 0 449.537 2.627 50 30 IFEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1c1cccc(S(N)(=O)=O)c1 ZINC000009511653 569542856 /nfs/dbraw/zinc/54/28/56/569542856.db2.gz HQTOTZASWINJRE-HXUWFJFHSA-N 0 0 445.504 2.668 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC ZINC000009579618 569548528 /nfs/dbraw/zinc/54/85/28/569548528.db2.gz VVHHSVSKVALIOY-ARAAEYRJSA-N 0 0 446.550 2.548 50 30 IFEARN N#Cc1c(=O)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)n2c1CCCCC2 ZINC000009949110 569574192 /nfs/dbraw/zinc/57/41/92/569574192.db2.gz UJTPLESHQCTWEA-UHFFFAOYSA-N 0 0 444.491 2.826 50 30 IFEARN CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000009949340 569574282 /nfs/dbraw/zinc/57/42/82/569574282.db2.gz YKNIZTHJAILBJW-BTYIYWSLSA-N 0 0 449.463 2.740 50 30 IFEARN CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000009949331 569574299 /nfs/dbraw/zinc/57/42/99/569574299.db2.gz YKNIZTHJAILBJW-QVKFZJNVSA-N 0 0 449.463 2.740 50 30 IFEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000036542242 569582904 /nfs/dbraw/zinc/58/29/04/569582904.db2.gz QMZVQWCSQVAIOU-ODLFYWEKSA-N 0 0 431.499 3.415 50 30 IFEARN Cc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(=O)c1C#N ZINC000009192222 132308155 /nfs/dbraw/zinc/30/81/55/132308155.db2.gz LIJOBPQIWXSGRL-UHFFFAOYSA-N 0 0 434.418 2.831 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(O)c1 ZINC000102885596 518051941 /nfs/dbraw/zinc/05/19/41/518051941.db2.gz XNWWNUQYDSZYPQ-NHFXJNLRSA-N 0 0 425.437 2.622 50 30 IFEARN Brc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 ZINC000012650344 518209126 /nfs/dbraw/zinc/20/91/26/518209126.db2.gz IANSOVONMSJSNR-KGENOOAVSA-N 0 0 446.353 2.907 50 30 IFEARN C#CCN(C(=O)CSc1cc(C)c(Br)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000040158098 518253576 /nfs/dbraw/zinc/25/35/76/518253576.db2.gz PQKXLRJQXWDQOC-AWEZNQCLSA-N 0 0 430.389 2.807 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@H](C)C3)cs2)cc1 ZINC000022296626 518290354 /nfs/dbraw/zinc/29/03/54/518290354.db2.gz ZJIFDMVJNSCWET-IYBDPMFKSA-N 0 0 446.598 2.785 50 30 IFEARN C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000058162999 518361765 /nfs/dbraw/zinc/36/17/65/518361765.db2.gz XCNOGVUJXHTKQX-UHFFFAOYSA-N 0 0 434.517 2.875 50 30 IFEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(NC(C)=O)cc3)CC2)C1=O ZINC000011788412 518602001 /nfs/dbraw/zinc/60/20/01/518602001.db2.gz GFFULFULRHPLNK-QHCPKHFHSA-N 0 0 426.517 2.774 50 30 IFEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl ZINC000013655410 518611418 /nfs/dbraw/zinc/61/14/18/518611418.db2.gz OTVDFFCNYFEAER-CYBMUJFWSA-N 0 0 439.917 2.556 50 30 IFEARN C=C(C)CSc1nnc2c3c(nc(-c4ccc(Cl)cc4)n12)n(C)c(=O)n(C)c3=O ZINC000012406566 518626438 /nfs/dbraw/zinc/62/64/38/518626438.db2.gz DRFZEHPECGKKPY-UHFFFAOYSA-N 0 0 428.905 2.664 50 30 IFEARN C=C1CC[C@H]2[C@H](CN3CCN(C(=O)c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000020610706 518664577 /nfs/dbraw/zinc/66/45/77/518664577.db2.gz AQKVTOZBUQIDGD-NNRQJOTHSA-N 0 0 436.552 2.746 50 30 IFEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1nc2c(s1)CCCC2 ZINC000021335434 518732340 /nfs/dbraw/zinc/73/23/40/518732340.db2.gz VFNKXJLUUHCPKR-HSZRJFAPSA-N 0 0 436.537 2.934 50 30 IFEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)NC(C)C ZINC000036072999 518747865 /nfs/dbraw/zinc/74/78/65/518747865.db2.gz GOMDHWACRRKLIN-UHFFFAOYSA-N 0 0 436.560 2.788 50 30 IFEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)C(C)C ZINC000036042629 518792034 /nfs/dbraw/zinc/79/20/34/518792034.db2.gz PQWUDJJFFTVCHB-UHFFFAOYSA-N 0 0 433.574 2.982 50 30 IFEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C)c1 ZINC000002622082 518810676 /nfs/dbraw/zinc/81/06/76/518810676.db2.gz AGZMYNGKPKRHLG-UHFFFAOYSA-N 0 0 436.917 2.966 50 30 IFEARN C=CCN1C2=C(C(=O)N(CC(=O)N(C)CC)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035971978 518854175 /nfs/dbraw/zinc/85/41/75/518854175.db2.gz ISNNHOFUIPLEJL-GOSISDBHSA-N 0 0 436.434 2.532 50 30 IFEARN C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NC)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969840 518856918 /nfs/dbraw/zinc/85/69/18/518856918.db2.gz XETOXLSZRCVHIT-OFNKIYASSA-N 0 0 444.535 2.701 50 30 IFEARN C=CCN1c2ccccc2[C@@]2(C(=O)OC(C)=C2C(=O)OC(C)(C)C)C(C(=O)OCC)=C1N ZINC000020609238 518877784 /nfs/dbraw/zinc/87/77/84/518877784.db2.gz KVXKWGNOFIQGSN-DEOSSOPVSA-N 0 0 440.496 2.836 50 30 IFEARN C=CCN1c2ccccc2[C@]2(C(=O)Oc3c2c(=O)oc2ccccc32)C(C(=O)OCC)=C1N ZINC000020609285 518878432 /nfs/dbraw/zinc/87/84/32/518878432.db2.gz LETZKZQEKXIVLD-RUZDIDTESA-N 0 0 444.443 2.738 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000036212680 518917342 /nfs/dbraw/zinc/91/73/42/518917342.db2.gz INIRKJGZEUQJDY-QFIPXVFZSA-N 0 0 435.524 2.648 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccccc2OC)CC1 ZINC000036212708 518917629 /nfs/dbraw/zinc/91/76/29/518917629.db2.gz AEDJMFMUPLKKQR-QFIPXVFZSA-N 0 0 435.524 2.648 50 30 IFEARN C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036209554 518927385 /nfs/dbraw/zinc/92/73/85/518927385.db2.gz GODSAEJACJYFQG-LJQANCHMSA-N 0 0 429.517 2.840 50 30 IFEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CC=C)CCCC4)CC1 ZINC000012321697 518949218 /nfs/dbraw/zinc/94/92/18/518949218.db2.gz GGONNHHLLYSHKZ-UHFFFAOYSA-N 0 0 429.615 2.705 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1cccs1 ZINC000002678661 518969236 /nfs/dbraw/zinc/96/92/36/518969236.db2.gz JYZLQKMRRQTCJE-FYXHJSOBSA-N 0 0 426.519 2.927 50 30 IFEARN C=CCO[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](Sc2ccccc2)[C@@H]1OC(C)=O ZINC000044075543 519000285 /nfs/dbraw/zinc/00/02/85/519000285.db2.gz AEZBNOXQHIZNTR-ADAARDCZSA-N 0 0 438.498 2.501 50 30 IFEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nnc(C)n2n1 ZINC000021726387 519005396 /nfs/dbraw/zinc/00/53/96/519005396.db2.gz DDTPSSXLTNMRPQ-INIZCTEOSA-N 0 0 445.483 2.974 50 30 IFEARN C=CCOc1ccccc1CN(C(=O)CSc1nnnn1C)c1ccc2c(c1)OCO2 ZINC000012985046 519067521 /nfs/dbraw/zinc/06/75/21/519067521.db2.gz RVQQOWSQELLXMN-UHFFFAOYSA-N 0 0 439.497 2.829 50 30 IFEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCOCC2)nn1 ZINC000065364459 519072550 /nfs/dbraw/zinc/07/25/50/519072550.db2.gz ADVPFYSWLHFKQO-SFHVURJKSA-N 0 0 446.511 2.846 50 30 IFEARN C=CCc1cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000012986651 519127379 /nfs/dbraw/zinc/12/73/79/519127379.db2.gz RWWBLVJELBTEQY-UHFFFAOYSA-N 0 0 441.503 2.968 50 30 IFEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OCC)c(OC)c3)no2)c1=O ZINC000038652728 519161884 /nfs/dbraw/zinc/16/18/84/519161884.db2.gz MDRUGCUNXLODRH-UHFFFAOYSA-N 0 0 434.452 2.855 50 30 IFEARN C=CCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561448 519167784 /nfs/dbraw/zinc/16/77/84/519167784.db2.gz RLXCAHPLNYCUPU-UHFFFAOYSA-N 0 0 441.509 2.736 50 30 IFEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nccs1 ZINC000072191853 519176146 /nfs/dbraw/zinc/17/61/46/519176146.db2.gz NMYFRQQUCDYKBP-UHFFFAOYSA-N 0 0 432.506 2.972 50 30 IFEARN C=CCn1c(CNC(=O)c2ccco2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000009615161 519182236 /nfs/dbraw/zinc/18/22/36/519182236.db2.gz QYCQOQWVUMGFQF-LBPRGKRZSA-N 0 0 432.531 2.871 50 30 IFEARN C=CCn1c(Cc2csc(NC(=O)c3cccc(S(C)(=O)=O)c3)n2)n[nH]c1=S ZINC000012910442 519193233 /nfs/dbraw/zinc/19/32/33/519193233.db2.gz BZIJRIVLCCDITG-UHFFFAOYSA-N 0 0 435.556 2.830 50 30 IFEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@@H]1COc2ccccc2O1 ZINC000013131046 519248152 /nfs/dbraw/zinc/24/81/52/519248152.db2.gz QEKMBPQAKHGXCZ-SFHVURJKSA-N 0 0 434.481 2.831 50 30 IFEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cccc(C#N)c3)CC2)c1=O ZINC000065113364 519272124 /nfs/dbraw/zinc/27/21/24/519272124.db2.gz VHBBOVBIEJEFBT-UHFFFAOYSA-N 0 0 429.484 2.640 50 30 IFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)sc2C1 ZINC000016838764 519630012 /nfs/dbraw/zinc/63/00/12/519630012.db2.gz FWPIONBSRCMWMI-UHFFFAOYSA-N 0 0 437.930 2.590 50 30 IFEARN CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000037181241 519798634 /nfs/dbraw/zinc/79/86/34/519798634.db2.gz NXHOQUNDWKPYHV-GOSISDBHSA-N 0 0 448.570 2.612 50 30 IFEARN CCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)C[C@H](C)C#N ZINC000040158308 520333724 /nfs/dbraw/zinc/33/37/24/520333724.db2.gz QERDTFIBARRWAD-AYCSXLNKSA-N 0 0 434.949 2.974 50 30 IFEARN CCOC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020649894 520406809 /nfs/dbraw/zinc/40/68/09/520406809.db2.gz COUBAAFONYPCNR-UHFFFAOYSA-N 0 0 448.523 2.683 50 30 IFEARN CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000012923419 520431175 /nfs/dbraw/zinc/43/11/75/520431175.db2.gz QEMLASBANXKWOW-UHFFFAOYSA-N 0 0 444.557 2.855 50 30 IFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cn2cncn2)cs1 ZINC000012412777 520530873 /nfs/dbraw/zinc/53/08/73/520530873.db2.gz YCVGFXKKHYOTSM-QGZVFWFLSA-N 0 0 428.514 2.878 50 30 IFEARN CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(/N=C/c3cccc([N+](=O)[O-])c3)CC(=O)N21 ZINC000001900587 520685500 /nfs/dbraw/zinc/68/55/00/520685500.db2.gz VEQKGCHNBDSMDN-QVHMZZSFSA-N 0 0 431.452 2.941 50 30 IFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000003347351 520791866 /nfs/dbraw/zinc/79/18/66/520791866.db2.gz KICNBTSKKZTXIB-UHFFFAOYSA-N 0 0 443.525 2.821 50 30 IFEARN CCOc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000036372491 520902390 /nfs/dbraw/zinc/90/23/90/520902390.db2.gz SKRKVTLBFBNVHU-UHFFFAOYSA-N 0 0 446.554 2.683 50 30 IFEARN CCCC[C@@H](ON=C(C)C)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 ZINC000096003935 521106638 /nfs/dbraw/zinc/10/66/38/521106638.db2.gz XQSONXSOFUPPAF-GOSISDBHSA-N 0 0 425.551 2.926 50 30 IFEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102699469 521233637 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COc1ccc(/N=C2/S[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 ZINC000061863490 523465793 /nfs/dbraw/zinc/46/57/93/523465793.db2.gz MUHYZURFWFINJM-TWMRLEJJSA-N 0 0 438.553 2.995 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c(OC)c1 ZINC000013692760 523558047 /nfs/dbraw/zinc/55/80/47/523558047.db2.gz PDQRAPUNCHVUPF-NRFANRHFSA-N 0 0 448.479 2.964 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)cc2)cc1 ZINC000013556655 523886838 /nfs/dbraw/zinc/88/68/38/523886838.db2.gz UXQYHGFROMJCGB-NJOYMBDGSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1 ZINC000009580889 523888331 /nfs/dbraw/zinc/88/83/31/523888331.db2.gz BVVGGUUUZZZPCU-ZPTLURPKSA-N 0 0 446.550 2.548 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000004787857 523970214 /nfs/dbraw/zinc/97/02/14/523970214.db2.gz LBNHQZSYZAQARQ-LLSQANQASA-N 0 0 431.460 2.628 50 30 IFEARN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000013176206 524243341 /nfs/dbraw/zinc/24/33/41/524243341.db2.gz IGPVIQBUMPLRSZ-MFHOCOOASA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(C)=O ZINC000013362446 524355081 /nfs/dbraw/zinc/35/50/81/524355081.db2.gz FXLWLQWXZBLXGE-VLIAUNLRSA-N 0 0 440.418 2.610 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC ZINC000101307137 524376922 /nfs/dbraw/zinc/37/69/22/524376922.db2.gz VVHHSVSKVALIOY-STWLBSENSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccccc1CN1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000013554975 524444645 /nfs/dbraw/zinc/44/46/45/524444645.db2.gz KEGFKXAFCACSJZ-YTDHOBHZSA-N 0 0 448.541 2.674 50 30 IFEARN Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)no1 ZINC000022801002 524694558 /nfs/dbraw/zinc/69/45/58/524694558.db2.gz KOKVBBLVVHJPRV-UHFFFAOYSA-N 0 0 436.516 2.671 50 30 IFEARN COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1 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O=C(NCCc1ccccc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000067342107 526426349 /nfs/dbraw/zinc/42/63/49/526426349.db2.gz YRJIDCOGLMPSQF-ROUUACIJSA-N 0 0 449.985 2.802 50 30 IFEARN N#CCCN(CCC#N)C(=O)COC(=O)c1c2c(sc1NC(=O)c1ccco1)CCC2 ZINC000021328816 526455212 /nfs/dbraw/zinc/45/52/12/526455212.db2.gz LHZKQRXTWYCWQR-UHFFFAOYSA-N 0 0 440.481 2.895 50 30 IFEARN O=C(CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1)NO ZINC000020665158 526476093 /nfs/dbraw/zinc/47/60/93/526476093.db2.gz OZIYVNNFWWJCBY-UHFFFAOYSA-N 0 0 431.283 2.675 50 30 IFEARN N#C[C@H](C(=O)Nc1ccc(C(N)=O)c(Cl)c1)c1nc(=O)c2c(C3CC3)csc2[nH]1 ZINC000095455126 526506066 /nfs/dbraw/zinc/50/60/66/526506066.db2.gz VRQXEGCUMKIUFB-NSHDSACASA-N 0 0 427.873 2.860 50 30 IFEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000013555447 526606522 /nfs/dbraw/zinc/60/65/22/526606522.db2.gz QFKZLOCDASUUKS-PWQQTYEBSA-N 0 0 444.534 2.650 50 30 IFEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000021321366 526698501 /nfs/dbraw/zinc/69/85/01/526698501.db2.gz JWQAVYWTNISGQO-UHFFFAOYSA-N 0 0 439.415 2.604 50 30 IFEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCC3CC3)[C@@H]2C1 ZINC000035870370 526742193 /nfs/dbraw/zinc/74/21/93/526742193.db2.gz KXKLZOBDKYDWMI-REWPJTCUSA-N 0 0 431.496 2.860 50 30 IFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1 ZINC000020065307 526832458 /nfs/dbraw/zinc/83/24/58/526832458.db2.gz YZZCKMFKMRNVOD-IBGZPJMESA-N 0 0 428.510 2.754 50 30 IFEARN O=C(COC(=O)c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013134272 526915569 /nfs/dbraw/zinc/91/55/69/526915569.db2.gz DNRGCUFATUZTCG-UHFFFAOYSA-N 0 0 435.889 2.606 50 30 IFEARN Clc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(Cl)c1 ZINC000013575600 526939100 /nfs/dbraw/zinc/93/91/00/526939100.db2.gz XRFWWFIALBFPBK-LPYMAVHISA-N 0 0 437.331 2.903 50 30 IFEARN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314176 526981021 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IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002741170 555807420 /nfs/dbraw/zinc/80/74/20/555807420.db2.gz OQCPDKWVQQHIGJ-LJQANCHMSA-N 0 0 431.485 2.870 50 30 IFEARN NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1 ZINC000004372612 555990826 /nfs/dbraw/zinc/99/08/26/555990826.db2.gz IKSDTIBYNLRALL-GIJQJNRQSA-N 0 0 425.251 2.678 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000004787847 556011796 /nfs/dbraw/zinc/01/17/96/556011796.db2.gz LBNHQZSYZAQARQ-OEPMTFCVSA-N 0 0 431.460 2.628 50 30 IFEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000005295595 556043955 /nfs/dbraw/zinc/04/39/55/556043955.db2.gz BLXBPQVABHSBPJ-YSMPRRRNSA-N 0 0 432.484 2.511 50 30 IFEARN C/C(=C\c1ccccc1)[C@H](O)/C(=N\NC(N)=S)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005316323 556045162 /nfs/dbraw/zinc/04/51/62/556045162.db2.gz IWVGCKICVMOARD-LXTJBUCFSA-N 0 0 427.917 2.578 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 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Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000097968466 556989301 /nfs/dbraw/zinc/98/93/01/556989301.db2.gz IGPVIQBUMPLRSZ-SBONIWPVSA-N 0 0 443.594 2.905 50 30 IFEARN Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c1 ZINC000020310490 557007466 /nfs/dbraw/zinc/00/74/66/557007466.db2.gz PWYQQGZUCISSIG-OAQYLSRUSA-N 0 0 440.471 2.750 50 30 IFEARN Cc1nn(CCC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 ZINC000046004456 557019181 /nfs/dbraw/zinc/01/91/81/557019181.db2.gz UPCCVORAUGYMLY-UHFFFAOYSA-N 0 0 429.546 2.821 50 30 IFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046074431 557030675 /nfs/dbraw/zinc/03/06/75/557030675.db2.gz HHKGPOYUJFPVIA-NSHDSACASA-N 0 0 435.303 2.875 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2C)c1 ZINC000046133649 557040549 /nfs/dbraw/zinc/04/05/49/557040549.db2.gz LMUDZOYOHCUSMM-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046133983 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IFEARN Cc1cc(CN2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)no1 ZINC000022919600 557046691 /nfs/dbraw/zinc/04/66/91/557046691.db2.gz AVPSAYGKAYJTPX-UHFFFAOYSA-N 0 0 449.437 2.988 50 30 IFEARN Cc1cc(C)n2nc(CCCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2n1 ZINC000048264091 557050524 /nfs/dbraw/zinc/05/05/24/557050524.db2.gz UVUUDMQWGHJPDN-UHFFFAOYSA-N 0 0 440.548 2.914 50 30 IFEARN C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049662137 557117148 /nfs/dbraw/zinc/11/71/48/557117148.db2.gz MHISSMBNWCQCTD-XEKLICLBSA-N 0 0 428.529 2.564 50 30 IFEARN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C(=O)c2ccco2)CC1 ZINC000049708046 557118383 /nfs/dbraw/zinc/11/83/83/557118383.db2.gz MHISSMBNWCQCTD-ZQUWWABQSA-N 0 0 428.529 2.564 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000000703019 557138580 /nfs/dbraw/zinc/13/85/80/557138580.db2.gz CXHLREDSCZVVPB-NRFANRHFSA-N 0 0 433.464 2.738 50 30 IFEARN 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CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101478473 557287750 /nfs/dbraw/zinc/28/77/50/557287750.db2.gz UELKQDQTMCRGHS-GHNGSUTGSA-N 0 0 443.843 2.806 50 30 IFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101478601 557287757 /nfs/dbraw/zinc/28/77/57/557287757.db2.gz KEEKAIYUIMFDTM-SELCWUDQSA-N 0 0 443.843 2.806 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000101316486 557290317 /nfs/dbraw/zinc/29/03/17/557290317.db2.gz WQTXBCXWLFPVDC-DJKXOVBDSA-N 0 0 427.497 2.798 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(N2CCCC2=O)cc1 ZINC000014202213 557317575 /nfs/dbraw/zinc/31/75/75/557317575.db2.gz UHHMMPQIPFGJNI-UHFFFAOYSA-N 0 0 426.498 2.536 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O ZINC000002879646 557319770 /nfs/dbraw/zinc/31/97/70/557319770.db2.gz ZDZQDJNMKQXNCE-UHFFFAOYSA-N 0 0 439.896 2.800 50 30 IFEARN 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CC(=NOCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cnn(C)c1 ZINC000245263579 569501702 /nfs/dbraw/zinc/50/17/02/569501702.db2.gz AUQULNOOKBVXMC-UHFFFAOYSA-N 0 0 441.513 2.625 50 30 IFEARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])c1 ZINC000009119653 569503563 /nfs/dbraw/zinc/50/35/63/569503563.db2.gz UMBKNWPFEJFJQD-UHFFFAOYSA-N 0 0 432.458 2.514 50 30 IFEARN N#Cc1ccsc1NC(=O)COC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000009128477 569505433 /nfs/dbraw/zinc/50/54/33/569505433.db2.gz AQVFKICOPUEWKD-UHFFFAOYSA-N 0 0 430.530 2.760 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009130729 569506093 /nfs/dbraw/zinc/50/60/93/569506093.db2.gz WOQMVGKRRMNXGZ-DOTOQJQBSA-N 0 0 432.885 2.500 50 30 IFEARN C=CCn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009168246 569509067 /nfs/dbraw/zinc/50/90/67/569509067.db2.gz QNVCKOIBQYPFQT-UHFFFAOYSA-N 0 0 441.966 2.633 50 30 IFEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(C)cc(C)c1 ZINC000009209999 569511636 /nfs/dbraw/zinc/51/16/36/569511636.db2.gz BJEXDQNLYMRSLD-XAYXJRQQSA-N 0 0 441.491 2.834 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000009223011 569512836 /nfs/dbraw/zinc/51/28/36/569512836.db2.gz ABNJZFASRPGIRG-LHLOQNFPSA-N 0 0 442.435 2.889 50 30 IFEARN N#CCCN(C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)OCCO2 ZINC000009284019 569518939 /nfs/dbraw/zinc/51/89/39/569518939.db2.gz AEJSMKBHPOPNGK-UHFFFAOYSA-N 0 0 449.463 2.688 50 30 IFEARN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000009295443 569520335 /nfs/dbraw/zinc/52/03/35/569520335.db2.gz AZBVJZITZMDEMI-BARSGRSVSA-N 0 0 446.528 2.973 50 30 IFEARN C=CCN(c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1)S(C)(=O)=O ZINC000009355968 569525308 /nfs/dbraw/zinc/52/53/08/569525308.db2.gz FLKVKQVFOSESJQ-UHFFFAOYSA-N 0 0 440.525 2.689 50 30 IFEARN C=CCN(C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)c1ccccc1 ZINC000009408062 569530473 /nfs/dbraw/zinc/53/04/73/569530473.db2.gz DGUGGYKGOPYKEA-UHFFFAOYSA-N 0 0 441.509 2.598 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000009409695 569531148 /nfs/dbraw/zinc/53/11/48/569531148.db2.gz QCFOVWZVEYEZFG-DOTOQJQBSA-N 0 0 432.885 2.500 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009424499 569533097 /nfs/dbraw/zinc/53/30/97/569533097.db2.gz ICOQIKJGOVFZMH-NRFANRHFSA-N 0 0 438.480 2.749 50 30 IFEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009425111 569533133 /nfs/dbraw/zinc/53/31/33/569533133.db2.gz MQAVCQDTIRFNQG-OAQYLSRUSA-N 0 0 441.480 2.681 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009449480 569536201 /nfs/dbraw/zinc/53/62/01/569536201.db2.gz PYRYQNICPQAOSV-AUHXGNGASA-N 0 0 434.514 2.895 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009450145 569536300 /nfs/dbraw/zinc/53/63/00/569536300.db2.gz GCYBWGDTYIVFQA-GSMFSZRYSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(COc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000009451131 569536334 /nfs/dbraw/zinc/53/63/34/569536334.db2.gz OGCXPNVUUKUQHM-XCJAOTHZSA-N 0 0 434.514 2.502 50 30 IFEARN CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009451919 569536453 /nfs/dbraw/zinc/53/64/53/569536453.db2.gz SKBXPVZPOSWKLE-HXUWFJFHSA-N 0 0 440.452 2.744 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009453004 569536600 /nfs/dbraw/zinc/53/66/00/569536600.db2.gz XMYCMRRKFZRRRF-IBSNTXEOSA-N 0 0 430.551 2.535 50 30 IFEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc21 ZINC000009471004 569538911 /nfs/dbraw/zinc/53/89/11/569538911.db2.gz QKKCIBHLSGGGCV-XMMPIXPASA-N 0 0 428.448 2.967 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000009486901 569539632 /nfs/dbraw/zinc/53/96/32/569539632.db2.gz QUWNIVBAZVSUEP-XMNZFODUSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(OC)c2)cc1 ZINC000009488759 569539937 /nfs/dbraw/zinc/53/99/37/569539937.db2.gz BVVGGUUUZZZPCU-ZSBAHVMLSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000009510445 569542725 /nfs/dbraw/zinc/54/27/25/569542725.db2.gz SOZYLQCHDMVXCX-LFKKDODXSA-N 0 0 436.555 2.987 50 30 IFEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N ZINC000009516391 569543408 /nfs/dbraw/zinc/54/34/08/569543408.db2.gz GUIXRQBDOLCMGX-INIZCTEOSA-N 0 0 439.545 2.941 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000009556899 569546868 /nfs/dbraw/zinc/54/68/68/569546868.db2.gz FOYCVFSNWKPUIE-QFIPXVFZSA-N 0 0 426.856 2.695 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@]12c1ccccc1N(C)C2=O ZINC000009557127 569546920 /nfs/dbraw/zinc/54/69/20/569546920.db2.gz MLSPPGHSNPFTEU-DEOSSOPVSA-N 0 0 438.455 2.880 50 30 IFEARN Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4C#N)n3n2)c1 ZINC000009569080 569547543 /nfs/dbraw/zinc/54/75/43/569547543.db2.gz LOVCTWHLIVEYBY-UHFFFAOYSA-N 0 0 430.493 2.935 50 30 IFEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009579967 569548614 /nfs/dbraw/zinc/54/86/14/569548614.db2.gz MIIRLCWGZCGXFZ-MYLWSRITSA-N 0 0 432.523 2.727 50 30 IFEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009660466 569556817 /nfs/dbraw/zinc/55/68/17/569556817.db2.gz RIJOAQUNZHKWSS-YEJXKQKISA-N 0 0 449.467 2.820 50 30 IFEARN CC(=O)OCC(C)=C1C(=O)C(=O)C2C(C1=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000095913324 291340347 /nfs/dbraw/zinc/34/03/47/291340347.db2.gz OQMXWVLDSYRANX-XGTKMZAKSA-N 0 0 448.512 2.585 50 30 biogenic,in-vitro IFEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000011614276 132338311 /nfs/dbraw/zinc/33/83/11/132338311.db2.gz LCVHPNJIIRWQQB-RSKNLIDKSA-N 0 0 446.598 2.790 50 30 IFEARN Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013608673 132351576 /nfs/dbraw/zinc/35/15/76/132351576.db2.gz GTFRALWDQZEVBE-UHFFFAOYSA-N 0 0 433.556 2.551 50 30 IFEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100893279 518342251 /nfs/dbraw/zinc/34/22/51/518342251.db2.gz PMIUEKQORBTXIE-DQRAZIAOSA-N 0 0 427.551 2.944 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448884 518342743 /nfs/dbraw/zinc/34/27/43/518342743.db2.gz PLTFCIXETYPZOG-GPASRXLFSA-N 0 0 434.564 2.795 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009580610 518343777 /nfs/dbraw/zinc/34/37/77/518343777.db2.gz CPSQKZLQTHUIII-ZSBAHVMLSA-N 0 0 444.534 2.570 50 30 IFEARN CC(=[NH+]CCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095108918 518457599 /nfs/dbraw/zinc/45/75/99/518457599.db2.gz UAUAROVLVYUYIA-FSJBWODESA-N 0 0 439.463 2.935 50 30 IFEARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000058163244 518477480 /nfs/dbraw/zinc/47/74/80/518477480.db2.gz ZHWVDZHTLVURQF-QGZVFWFLSA-N 0 0 444.557 2.936 50 30 IFEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCN3CCOCC3)c(C)c2cc1Cl ZINC000020590694 518611599 /nfs/dbraw/zinc/61/15/99/518611599.db2.gz RFCZOTSTNRITMR-UHFFFAOYSA-N 0 0 434.920 2.701 50 30 IFEARN C=CCN(C(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C)c1nc2c(s1)CCCC2 ZINC000036394453 518729356 /nfs/dbraw/zinc/72/93/56/518729356.db2.gz POSRHXWAUKUQIQ-UHFFFAOYSA-N 0 0 438.557 2.932 50 30 IFEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000036309722 518751363 /nfs/dbraw/zinc/75/13/63/518751363.db2.gz GBBYNGDWEGQSHD-RXVVDRJESA-N 0 0 448.560 2.887 50 30 IFEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)COC ZINC000036117522 518754437 /nfs/dbraw/zinc/75/44/37/518754437.db2.gz JVNLYMAQUPTUCI-HXUWFJFHSA-N 0 0 444.553 2.923 50 30 IFEARN C=CCN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000002658235 518756272 /nfs/dbraw/zinc/75/62/72/518756272.db2.gz FZPDFPFIJHWBFX-UHFFFAOYSA-N 0 0 449.960 2.834 50 30 IFEARN C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)C(C)C ZINC000036005760 518756893 /nfs/dbraw/zinc/75/68/93/518756893.db2.gz NVLNKSZBCVFTGF-UHFFFAOYSA-N 0 0 429.565 2.536 50 30 IFEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)C1CC1 ZINC000036042634 518791562 /nfs/dbraw/zinc/79/15/62/518791562.db2.gz IZAHJXUWUAXZSN-UHFFFAOYSA-N 0 0 431.558 2.736 50 30 IFEARN C=CCN1c2ccc(Br)cc2/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1=O ZINC000027498937 518874951 /nfs/dbraw/zinc/87/49/51/518874951.db2.gz DIIOYRXGXNHDJH-LVZFUZTISA-N 0 0 434.315 2.973 50 30 IFEARN C=CCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000013352836 518883617 /nfs/dbraw/zinc/88/36/17/518883617.db2.gz YSMHJCRQJCXTHX-UHFFFAOYSA-N 0 0 445.516 2.781 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(C(=O)CC(C)(C)C)CC1 ZINC000036210494 518918001 /nfs/dbraw/zinc/91/80/01/518918001.db2.gz FMSZLGZXDDFDKA-NRFANRHFSA-N 0 0 429.561 2.771 50 30 IFEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706766 518919534 /nfs/dbraw/zinc/91/95/34/518919534.db2.gz VNFLWWJEEBXHCH-QGZVFWFLSA-N 0 0 445.516 2.781 50 30 IFEARN C=CCNC(=O)[C@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036208856 518927862 /nfs/dbraw/zinc/92/78/62/518927862.db2.gz WBGPVWVGUDGCDL-OAQYLSRUSA-N 0 0 441.478 2.918 50 30 IFEARN C=CCNC(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)c2ccc(C)cc2)CC1 ZINC000036211208 518927930 /nfs/dbraw/zinc/92/79/30/518927930.db2.gz CVTCUIFRXCQMGZ-HSZRJFAPSA-N 0 0 449.551 2.957 50 30 IFEARN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccc(OC)cc2)c1=O ZINC000012281543 518945624 /nfs/dbraw/zinc/94/56/24/518945624.db2.gz VRXCSVXZOKAULK-UHFFFAOYSA-N 0 0 435.480 2.652 50 30 IFEARN C=CCNC(=S)N1CCN(c2nc3sc4c(c3c(=O)n2CCC)CCCC4)CC1 ZINC000012390204 518949571 /nfs/dbraw/zinc/94/95/71/518949571.db2.gz WAECFRKWVZQTIE-UHFFFAOYSA-N 0 0 431.631 2.929 50 30 IFEARN C=CCNS(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)ccc1F ZINC000040072554 518954507 /nfs/dbraw/zinc/95/45/07/518954507.db2.gz 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C=CCn1c(C)nnc1SCC(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000021237738 519172264 /nfs/dbraw/zinc/17/22/64/519172264.db2.gz XROYGSJWKJGFGG-UHFFFAOYSA-N 0 0 427.452 2.981 50 30 IFEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NC(=O)NCc1ccco1 ZINC000004166900 519191028 /nfs/dbraw/zinc/19/10/28/519191028.db2.gz LKDZAKCWEHQYSW-UHFFFAOYSA-N 0 0 445.476 2.893 50 30 IFEARN C=CCn1c(N2CCN(C(=O)CSCC)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000012409690 519195309 /nfs/dbraw/zinc/19/53/09/519195309.db2.gz OVHSFXXSWSUVKR-UHFFFAOYSA-N 0 0 432.615 2.925 50 30 IFEARN C=CCn1c(SCC(=C)Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000013010363 519197433 /nfs/dbraw/zinc/19/74/33/519197433.db2.gz TWMWXMXOONHXKZ-UHFFFAOYSA-N 0 0 440.978 2.997 50 30 IFEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)nc1C ZINC000022972948 519197515 /nfs/dbraw/zinc/19/75/15/519197515.db2.gz OBZBVTNPNQICKR-CYBMUJFWSA-N 0 0 427.511 2.905 50 30 IFEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012763993 519251501 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ZINC000049604882 557115212 /nfs/dbraw/zinc/11/52/12/557115212.db2.gz DHNMRPCDLCFFPI-BNTOVYSLSA-N 0 0 428.529 2.563 50 30 IFEARN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(C(=O)c4ccco4)CC3)C(=O)O[C@@H]1C2 ZINC000049708049 557118243 /nfs/dbraw/zinc/11/82/43/557118243.db2.gz MHISSMBNWCQCTD-PLOFHSQBSA-N 0 0 428.529 2.564 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OCCCC)cc1 ZINC000100875580 557197279 /nfs/dbraw/zinc/19/72/79/557197279.db2.gz VNMFOSVYGJVXKV-LNVKXUELSA-N 0 0 443.550 2.903 50 30 IFEARN Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100879723 557197900 /nfs/dbraw/zinc/19/79/00/557197900.db2.gz BUFISGHYZHKMEO-ZNWLFMFGSA-N 0 0 431.495 2.818 50 30 IFEARN Cc1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1 ZINC000100141224 557242554 /nfs/dbraw/zinc/24/25/54/557242554.db2.gz HJLSSNFQKGUNEQ-JJIBRWJFSA-N 0 0 427.574 2.721 50 30 IFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCn2cccn2)C[C@H]1C ZINC000604404116 557246917 /nfs/dbraw/zinc/24/69/17/557246917.db2.gz JUWPJUNSYFFNPB-GTJPDFRWSA-N 0 0 431.876 2.650 50 30 IFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCn2ccnc2)C[C@H]1C ZINC000604405260 557248944 /nfs/dbraw/zinc/24/89/44/557248944.db2.gz YELHQBSFTACFQZ-GTJPDFRWSA-N 0 0 431.876 2.650 50 30 IFEARN COc1ccc([C@H]2c3c(=N)n(CCO)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000101094902 557254056 /nfs/dbraw/zinc/25/40/56/557254056.db2.gz QTOVHPCFCXISPA-GOSISDBHSA-N 0 0 425.485 2.540 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000018251334 557254290 /nfs/dbraw/zinc/25/42/90/557254290.db2.gz LMKWQTYCBJLRIX-MFHOCOOASA-N 0 0 444.578 2.925 50 30 IFEARN COc1ccc([C@@H]2c3c(=N)n(CCCO)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000101097781 557254905 /nfs/dbraw/zinc/25/49/05/557254905.db2.gz AQHRRPVUHXBMLV-IBGZPJMESA-N 0 0 439.512 2.930 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000100640831 557267168 /nfs/dbraw/zinc/26/71/68/557267168.db2.gz RNSUAPGYGDOXSG-OAQYLSRUSA-N 0 0 426.513 2.864 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300088 557270841 /nfs/dbraw/zinc/27/08/41/557270841.db2.gz BNUGARDWMKBROQ-YMYHBSLRSA-N 0 0 447.557 2.736 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000101306710 557271804 /nfs/dbraw/zinc/27/18/04/557271804.db2.gz XMYCMRRKFZRRRF-CAYDIFKVSA-N 0 0 430.551 2.535 50 30 IFEARN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314172 557272450 /nfs/dbraw/zinc/27/24/50/557272450.db2.gz OGCXPNVUUKUQHM-SCQYRGFBSA-N 0 0 434.514 2.502 50 30 IFEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(CC)ccc2n1 ZINC000101314154 557289703 /nfs/dbraw/zinc/28/97/03/557289703.db2.gz GYUSFQSBLCGPRT-VZCXRCSSSA-N 0 0 446.511 2.844 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000101634931 557291884 /nfs/dbraw/zinc/29/18/84/557291884.db2.gz FSNVEWXSIOZVMV-BTTDXFHGSA-N 0 0 444.578 2.794 50 30 IFEARN COCCCNC1=C(NC(=O)c2ccc(Br)o2)C(=O)c2ccccc2C1=O ZINC000102231867 557315163 /nfs/dbraw/zinc/31/51/63/557315163.db2.gz DFRSFKVDRKMVBQ-UHFFFAOYSA-N 0 0 433.258 2.689 50 30 IFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 ZINC000032975836 557320057 /nfs/dbraw/zinc/32/00/57/557320057.db2.gz IQGAKFQLMCJDDE-SFHVURJKSA-N 0 0 430.526 2.985 50 30 IFEARN CCOC(=O)C1=C(COc2ccc(C#N)cc2OC)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000014249394 557329401 /nfs/dbraw/zinc/32/94/01/557329401.db2.gz RQORYPBJMXNNLY-OAQYLSRUSA-N 0 0 437.452 2.826 50 30 IFEARN CC[C@@H](CO)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156997 557337530 /nfs/dbraw/zinc/33/75/30/557337530.db2.gz WWVRENHXOWUYON-HNNXBMFYSA-N 0 0 426.513 2.636 50 30 IFEARN CC[C@H](CO)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100157001 557337603 /nfs/dbraw/zinc/33/76/03/557337603.db2.gz WWVRENHXOWUYON-OAHLLOKOSA-N 0 0 426.513 2.636 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1 ZINC000102545276 557348691 /nfs/dbraw/zinc/34/86/91/557348691.db2.gz MNVTZNDMCRLJPC-NHFXJNLRSA-N 0 0 429.444 2.655 50 30 IFEARN CCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1=O ZINC000014677721 557352523 /nfs/dbraw/zinc/35/25/23/557352523.db2.gz BYPTWDHBSVSBIS-UHFFFAOYSA-N 0 0 447.495 2.787 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102527825 557354031 /nfs/dbraw/zinc/35/40/31/557354031.db2.gz KHFACHTVVJFUEG-YDJIHCHBSA-N 0 0 441.915 2.879 50 30 IFEARN COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102613144 557359367 /nfs/dbraw/zinc/35/93/67/557359367.db2.gz IVDOLNLDQFVSJZ-SBONIWPVSA-N 0 0 444.578 2.925 50 30 IFEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1 ZINC000102607864 557360742 /nfs/dbraw/zinc/36/07/42/557360742.db2.gz IDRWPOYCXUOIHA-GMTFMRKUSA-N 0 0 433.508 2.782 50 30 IFEARN Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1Cc1ccccc1 ZINC000023461419 557360868 /nfs/dbraw/zinc/36/08/68/557360868.db2.gz QKBGYSZEQQIKDS-UHFFFAOYSA-N 0 0 437.507 2.858 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102648760 557361253 /nfs/dbraw/zinc/36/12/53/557361253.db2.gz NVMWNCSZTWEDIA-ZHHPLPSFSA-N 0 0 449.551 2.815 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102661809 557362065 /nfs/dbraw/zinc/36/20/65/557362065.db2.gz DUWFQSTVTKEJQD-YMYHBSLRSA-N 0 0 446.525 2.872 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000102669467 557362888 /nfs/dbraw/zinc/36/28/88/557362888.db2.gz UZVBONSAXQMDMH-NZEUXEMISA-N 0 0 434.514 2.678 50 30 IFEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102707478 557367350 /nfs/dbraw/zinc/36/73/50/557367350.db2.gz XSDLAOAFAGPKPJ-MRJHHRETSA-N 0 0 440.496 2.741 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000102708412 557367575 /nfs/dbraw/zinc/36/75/75/557367575.db2.gz HLSOSYFKACLBSY-HOGKFDNTSA-N 0 0 447.491 2.972 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000102708406 557367654 /nfs/dbraw/zinc/36/76/54/557367654.db2.gz HLSOSYFKACLBSY-MOBKVPTQSA-N 0 0 447.491 2.972 50 30 IFEARN COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000102676550 557367895 /nfs/dbraw/zinc/36/78/95/557367895.db2.gz TZDPRWVTSHKPBH-MJJLBULHSA-N 0 0 438.571 2.886 50 30 IFEARN COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102677137 557368072 /nfs/dbraw/zinc/36/80/72/557368072.db2.gz IVDOLNLDQFVSJZ-LPDJZZSPSA-N 0 0 444.578 2.925 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102681576 557368600 /nfs/dbraw/zinc/36/86/00/557368600.db2.gz NWMLDMIGNOHKCC-YMYHBSLRSA-N 0 0 448.541 2.674 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC ZINC000102731917 557371768 /nfs/dbraw/zinc/37/17/68/557371768.db2.gz HWJZMNXEPHRPRL-WOOAAIBNSA-N 0 0 428.485 2.979 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102712779 557374028 /nfs/dbraw/zinc/37/40/28/557374028.db2.gz KBDOTTHLMPNWRQ-NSUIDEHESA-N 0 0 444.578 2.577 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000102740553 557380852 /nfs/dbraw/zinc/38/08/52/557380852.db2.gz FZTYYTQAOWDVKC-NHFXJNLRSA-N 0 0 437.475 2.885 50 30 IFEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102803443 557385681 /nfs/dbraw/zinc/38/56/81/557385681.db2.gz RWLZOTUIGRWEKO-JBCNATCCSA-N 0 0 429.432 2.870 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)N[C@@H](c3nccn3C)c3cccc(OC)c3)cc2C1=O ZINC000024019470 557390800 /nfs/dbraw/zinc/39/08/00/557390800.db2.gz ARMJANFPAFOXOI-HXUWFJFHSA-N 0 0 430.464 2.730 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102874308 557396236 /nfs/dbraw/zinc/39/62/36/557396236.db2.gz RHPAHDDDQSFVBI-LFVOPCPISA-N 0 0 428.510 2.511 50 30 IFEARN O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccn2)N1 ZINC000100326827 557399542 /nfs/dbraw/zinc/39/95/42/557399542.db2.gz ZRFQVLCSKNLVJP-QKNQBKEWSA-N 0 0 435.439 2.865 50 30 IFEARN C=CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000100418487 557402062 /nfs/dbraw/zinc/40/20/62/557402062.db2.gz PLDALURANPPYEY-SFHVURJKSA-N 0 0 427.460 2.814 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1 ZINC000102882882 557408303 /nfs/dbraw/zinc/40/83/03/557408303.db2.gz GROYESYGPPBZNY-SELCWUDQSA-N 0 0 445.516 2.653 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000103873609 557441993 /nfs/dbraw/zinc/44/19/93/557441993.db2.gz AIWQQJMPGLBHSL-NHFXJNLRSA-N 0 0 427.453 2.868 50 30 IFEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000044843787 557539614 /nfs/dbraw/zinc/53/96/14/557539614.db2.gz YSFRAQXDEUCREB-MDZDMXLPSA-N 0 0 432.498 2.533 50 30 IFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 ZINC000240825162 557845788 /nfs/dbraw/zinc/84/57/88/557845788.db2.gz QNONCVJEOYXUBE-FOPRYUNUSA-N 0 0 443.496 2.965 50 30 IFEARN COc1cccc(-n2c3ncn(Cc4cccc(C#N)c4)c3c(=O)n(CC3CC3)c2=O)c1 ZINC000034694300 557848828 /nfs/dbraw/zinc/84/88/28/557848828.db2.gz ITNFYELURZSESM-UHFFFAOYSA-N 0 0 427.464 2.687 50 30 IFEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O ZINC000003396076 562935165 /nfs/dbraw/zinc/93/51/65/562935165.db2.gz PKLHRLXSXUKYMP-UHFFFAOYSA-N 0 0 432.527 2.918 50 30 IFEARN CNC(=O)N(O)[C@H]1N(/N=C/c2cc(Br)ccc2O)C(=S)SC1(C)C ZINC000008951470 562966223 /nfs/dbraw/zinc/96/62/23/562966223.db2.gz VZMLHRHMLYUXOR-RGOWCBCBSA-N 0 0 433.353 2.958 50 30 IFEARN N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000009283541 562968845 /nfs/dbraw/zinc/96/88/45/562968845.db2.gz LDSARBXJJBOQEQ-UHFFFAOYSA-N 0 0 427.482 2.528 50 30 IFEARN CN(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Cc1ccccc1Cl ZINC000009282924 562968816 /nfs/dbraw/zinc/96/88/16/562968816.db2.gz OCIPLLULWUPCCF-UHFFFAOYSA-N 0 0 434.949 2.881 50 30 IFEARN N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)CCCCC1 ZINC000009351197 562969436 /nfs/dbraw/zinc/96/94/36/562969436.db2.gz NXLGNQXPIMZGIK-UHFFFAOYSA-N 0 0 429.542 2.901 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000009448490 562971294 /nfs/dbraw/zinc/97/12/94/562971294.db2.gz FSNVEWXSIOZVMV-ZAHXHVBVSA-N 0 0 444.578 2.794 50 30 IFEARN O=C(NCc1ccccc1Cl)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009524414 562972977 /nfs/dbraw/zinc/97/29/77/562972977.db2.gz FKDFBDYLORZGAK-DLBZAZTESA-N 0 0 435.958 2.760 50 30 IFEARN O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009591342 562973688 /nfs/dbraw/zinc/97/36/88/562973688.db2.gz BYYVHEIIFHGKSE-IRXDYDNUSA-N 0 0 435.958 2.760 50 30 IFEARN CCOc1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860301 562977500 /nfs/dbraw/zinc/97/75/00/562977500.db2.gz QCLAYEACKCPUHM-MSOLQXFVSA-N 0 0 431.539 2.827 50 30 IFEARN O=C(NCc1ccc(Cl)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860318 562977521 /nfs/dbraw/zinc/97/75/21/562977521.db2.gz VAGPZCCQJAGPMD-DLBZAZTESA-N 0 0 435.958 2.760 50 30 IFEARN CCc1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860520 562977581 /nfs/dbraw/zinc/97/75/81/562977581.db2.gz HZBLWNHZIWEGTI-RBUKOAKNSA-N 0 0 429.567 2.920 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000015894521 563018227 /nfs/dbraw/zinc/01/82/27/563018227.db2.gz GMXGKUIUZPUYLI-LHDJNCIRSA-N 0 0 430.551 2.751 50 30 IFEARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1C ZINC000034858793 563088228 /nfs/dbraw/zinc/08/82/28/563088228.db2.gz BTYRGCITZRELSG-UHFFFAOYSA-N 0 0 446.598 2.798 50 30 aggregator IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000253636663 568644369 /nfs/dbraw/zinc/64/43/69/568644369.db2.gz OGDQCSZNJSAJKD-PGROWUDUSA-N 0 0 436.520 2.691 50 30 IFEARN CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000257356303 568731326 /nfs/dbraw/zinc/73/13/26/568731326.db2.gz HHPZZKDXAFJLOH-LVVQKLKRSA-N 0 0 434.504 2.609 50 30 IFEARN CN(CC1OCCO1)C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000137037346 568738202 /nfs/dbraw/zinc/73/82/02/568738202.db2.gz SLXNBOVLALHSGJ-SSDOTTSWSA-N 0 0 429.182 2.853 50 30 IFEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2OC)c1 ZINC000046134949 568788682 /nfs/dbraw/zinc/78/86/82/568788682.db2.gz ALSTZWZIAHJGRR-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2c(C)nn(C)c2C)C(F)(F)F)cc1 ZINC000084011940 568789848 /nfs/dbraw/zinc/78/98/48/568789848.db2.gz LDNJOWCNPFHWHC-MRXNPFEDSA-N 0 0 430.452 2.535 50 30 IFEARN COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCCCC1 ZINC000001421107 568792973 /nfs/dbraw/zinc/79/29/73/568792973.db2.gz MZFPSRVDNFPVQW-UHFFFAOYSA-N 0 0 443.481 2.722 50 30 IFEARN C=CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC ZINC000008395872 568812636 /nfs/dbraw/zinc/81/26/36/568812636.db2.gz WQZAACSEJLSZNC-WQLSENKSSA-N 0 0 444.294 2.942 50 30 IFEARN C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000008442200 568812830 /nfs/dbraw/zinc/81/28/30/568812830.db2.gz ZHFXFVFCWJVKPI-UHFFFAOYSA-N 0 0 448.599 2.994 50 30 IFEARN C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCc2ccccc2F)C1=O ZINC000013734235 568824067 /nfs/dbraw/zinc/82/40/67/568824067.db2.gz YHCZZLKJOQMOST-UHFFFAOYSA-N 0 0 447.488 2.610 50 30 IFEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(Br)ccc21 ZINC000001064663 568832752 /nfs/dbraw/zinc/83/27/52/568832752.db2.gz OFRPCSDPGJIGJL-IBGZPJMESA-N 0 0 429.226 2.798 50 30 IFEARN N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1 ZINC000006148106 568846781 /nfs/dbraw/zinc/84/67/81/568846781.db2.gz WYSFGAQMOAKBMU-XVXXCEHASA-N 0 0 442.475 2.575 50 30 IFEARN C#CCNC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC ZINC000019316249 568854013 /nfs/dbraw/zinc/85/40/13/568854013.db2.gz WTXLOQMSAYRMNJ-UHFFFAOYSA-N 0 0 436.603 2.708 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccccc3)n1C[C@@H]1CCCO1)c2=O ZINC000013029651 568903621 /nfs/dbraw/zinc/90/36/21/568903621.db2.gz SRHXCYYUGXKIHH-IBGZPJMESA-N 0 0 439.475 2.749 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000245325618 568915034 /nfs/dbraw/zinc/91/50/34/568915034.db2.gz GMXGKUIUZPUYLI-RTCLYVCCSA-N 0 0 430.551 2.751 50 30 IFEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21 ZINC000001889143 568917575 /nfs/dbraw/zinc/91/75/75/568917575.db2.gz HPSDFAKOUBPWRY-MSUUIHNZSA-N 0 0 427.800 2.912 50 30 IFEARN COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1 ZINC000001907170 568919467 /nfs/dbraw/zinc/91/94/67/568919467.db2.gz WJQYQYRKXSUYRB-UHFFFAOYSA-N 0 0 444.476 2.647 50 30 IFEARN CCOc1ccc(-n2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1 ZINC000001907181 568919506 /nfs/dbraw/zinc/91/95/06/568919506.db2.gz 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COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000017029348 569171239 /nfs/dbraw/zinc/17/12/39/569171239.db2.gz VCPBGZRPZCENNF-VFKXQXGUSA-N 0 0 448.541 2.674 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000252383311 569183182 /nfs/dbraw/zinc/18/31/82/569183182.db2.gz FSNVEWXSIOZVMV-DEOKPPRMSA-N 0 0 444.578 2.794 50 30 IFEARN COC(=O)c1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4C3(C)C)C2=O)cc1 ZINC000002153135 569187407 /nfs/dbraw/zinc/18/74/07/569187407.db2.gz LAOWNDIXNLNKEC-SCRDLHCBSA-N 0 0 444.491 2.819 50 30 IFEARN CCOc1ccccc1C=NN=C(c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2 ZINC000252604184 569194401 /nfs/dbraw/zinc/19/44/01/569194401.db2.gz FYAFHGHWFADSBK-UHFFFAOYSA-N 0 0 434.500 2.622 50 30 IFEARN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1OC ZINC000252626844 569203362 /nfs/dbraw/zinc/20/33/62/569203362.db2.gz RGTAQDPGSHPRKC-UHFFFAOYSA-N 0 0 449.515 2.784 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(F)cc1 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CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@H]5C=CC(=O)O5)CC[C@]4(O)[C@H]3CC[C@]2(O)C1 ZINC000096113553 569382519 /nfs/dbraw/zinc/38/25/19/569382519.db2.gz SHENECVDVUHQOP-YUCDHIDUSA-N 0 0 443.540 2.792 50 30 IFEARN N#Cc1cccc(S(=O)(=O)N2CCC(c3nc(CNC(=O)C4CCC4)cs3)CC2)c1 ZINC000096372703 569397986 /nfs/dbraw/zinc/39/79/86/569397986.db2.gz BPKYTGGCLIRAFN-UHFFFAOYSA-N 0 0 444.582 2.999 50 30 IFEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2 ZINC000097077755 569403013 /nfs/dbraw/zinc/40/30/13/569403013.db2.gz BWVJRWKDTJRUGN-JOCHJYFZSA-N 0 0 444.557 2.801 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3)n1C[C@@H]1CCCO1)c2=O ZINC000058146935 569448758 /nfs/dbraw/zinc/44/87/58/569448758.db2.gz SRHXCYYUGXKIHH-WCLIKLPVSA-N 0 0 439.475 2.749 50 30 IFEARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000031633520 569456925 /nfs/dbraw/zinc/45/69/25/569456925.db2.gz ICHJWCUIUXCCNQ-XMMPIXPASA-N 0 0 442.479 2.767 50 30 IFEARN N#Cc1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 ZINC000067208281 569464735 /nfs/dbraw/zinc/46/47/35/569464735.db2.gz CCNAZOCPDSPPNN-UHFFFAOYSA-N 0 0 449.268 2.831 50 30 IFEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008775674 569475348 /nfs/dbraw/zinc/47/53/48/569475348.db2.gz ZRUFKRFTXRHQIA-HNNXBMFYSA-N 0 0 429.498 2.757 50 30 IFEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 ZINC000008809353 569476521 /nfs/dbraw/zinc/47/65/21/569476521.db2.gz OQRHDLSRKQJDTL-FOKLQQMPSA-N 0 0 438.875 2.580 50 30 IFEARN CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)ccc1Cl ZINC000008851111 569479375 /nfs/dbraw/zinc/47/93/75/569479375.db2.gz WAFVCOCXBRCICZ-AWEZNQCLSA-N 0 0 449.916 2.740 50 30 IFEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000008974533 569492895 /nfs/dbraw/zinc/49/28/95/569492895.db2.gz ZYXNUOOAIYOQDR-LCJLFDQKSA-N 0 0 442.868 2.607 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000008994440 569495544 /nfs/dbraw/zinc/49/55/44/569495544.db2.gz QRPOVOUVLGGIJP-LGCYAQKOSA-N 0 0 436.580 2.596 50 30 IFEARN O=C(Cc1cccs1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000008994590 569495567 /nfs/dbraw/zinc/49/55/67/569495567.db2.gz PIQOJQXIQSPNEO-GAYUIZRLSA-N 0 0 428.507 2.870 50 30 IFEARN Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040266383 569497223 /nfs/dbraw/zinc/49/72/23/569497223.db2.gz CVTAWGYTRDSECQ-UHFFFAOYSA-N 0 0 428.470 2.748 50 30 IFEARN Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040288624 569498520 /nfs/dbraw/zinc/49/85/20/569498520.db2.gz YVBDLMNXHKVFPK-UHFFFAOYSA-N 0 0 442.497 2.790 50 30 IFEARN C[N+](C)(CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(=O)[O-] ZINC000245295407 569502363 /nfs/dbraw/zinc/50/23/63/569502363.db2.gz DYMSGCAZALVFNH-HIGZBPRKSA-O 0 0 433.528 2.886 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009130730 569506127 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COc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000006624970 521988469 /nfs/dbraw/zinc/98/84/69/521988469.db2.gz NLERIWQKCJAJKE-ODCIPOBUSA-N 0 0 442.310 2.844 50 30 IFEARN COc1cc(Br)c(CC(=O)OCC(=O)NC2(C#N)CCCC2)cc1OC ZINC000013016702 522021241 /nfs/dbraw/zinc/02/12/41/522021241.db2.gz SZFYKWMSOXVOPN-UHFFFAOYSA-N 0 0 425.279 2.505 50 30 IFEARN COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)c1 ZINC000012561106 522190974 /nfs/dbraw/zinc/19/09/74/522190974.db2.gz UDKZDAQVOAHUNB-UHFFFAOYSA-N 0 0 447.472 2.843 50 30 IFEARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 ZINC000012514972 522300933 /nfs/dbraw/zinc/30/09/33/522300933.db2.gz JMUOVGJNSCBPMA-MOSHPQCFSA-N 0 0 428.510 2.632 50 30 IFEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305035 522712210 /nfs/dbraw/zinc/71/22/10/522712210.db2.gz MIIRLCWGZCGXFZ-JDGZLABWSA-N 0 0 432.523 2.727 50 30 IFEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 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IFEARN C[C@H](CNC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)c1ccccc1 ZINC000067335318 524466455 /nfs/dbraw/zinc/46/64/55/524466455.db2.gz SEYSCQWHGIRTND-ZMYBRWDISA-N 0 0 429.567 2.710 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101307006 524533479 /nfs/dbraw/zinc/53/34/79/524533479.db2.gz FYDFVCWDOMJPGH-ZRFXMRQPSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(OC)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000008872379 524802856 /nfs/dbraw/zinc/80/28/56/524802856.db2.gz HEQKMJVQYCCGIA-HZHRSRAPSA-N 0 0 435.488 2.915 50 30 IFEARN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009581027 524844120 /nfs/dbraw/zinc/84/41/20/524844120.db2.gz OOQYQIVIKPXZKE-AEPNEWLMSA-N 0 0 446.550 2.548 50 30 IFEARN Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000009507433 524894155 /nfs/dbraw/zinc/89/41/55/524894155.db2.gz QYXZDUDJTOXXML-UHFFFAOYSA-N 0 0 435.889 2.636 50 30 IFEARN COc1ccc([C@@H]2CCCCCN2C(=O)CNS(=O)(=O)c2ccccc2C#N)cc1 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535605261 /nfs/dbraw/zinc/60/52/61/535605261.db2.gz MXMPJJPDNWXFMD-DOTOQJQBSA-N 0 0 440.500 2.595 50 30 IFEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1O ZINC000001216943 555684248 /nfs/dbraw/zinc/68/42/48/555684248.db2.gz NSWQPHBPTKKAEU-RQZCQDPDSA-N 0 0 446.266 2.626 50 30 IFEARN COc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2/NC(=O)[C@@H](C)S2)cc1 ZINC000002158179 555750571 /nfs/dbraw/zinc/75/05/71/555750571.db2.gz SLVUBFKFXXTVPX-AYPRBGQRSA-N 0 0 433.511 2.713 50 30 IFEARN Cc1ccc(N2C(=O)N(S(=O)(=O)c3ccccc3)C(C)(C)/C2=N\S(C)(=O)=O)cc1 ZINC000004265276 555980444 /nfs/dbraw/zinc/98/04/44/555980444.db2.gz IKKQEKHIODIKBQ-LVZFUZTISA-N 0 0 435.527 2.763 50 30 IFEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1 ZINC000005921139 556069218 /nfs/dbraw/zinc/06/92/18/556069218.db2.gz ZKKCLNSAXNSYIZ-PCLIKHOPSA-N 0 0 446.511 2.521 50 30 IFEARN CS(=O)(=O)N(Cc1ccco1)C[C@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000002716150 556130455 /nfs/dbraw/zinc/13/04/55/556130455.db2.gz PBXHGCOYJAGSPY-INIZCTEOSA-N 0 0 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N#CCCc1c(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1 ZINC000010385524 556333788 /nfs/dbraw/zinc/33/37/88/556333788.db2.gz CRXZEBINMFUECN-UHFFFAOYSA-N 0 0 443.507 2.944 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000011859593 556368250 /nfs/dbraw/zinc/36/82/50/556368250.db2.gz SFOHKTWWJPDYTC-YTLYVFJMSA-N 0 0 447.494 2.519 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000015894375 556562025 /nfs/dbraw/zinc/56/20/25/556562025.db2.gz ALRTVVBESAYMHI-VKZZBLMDSA-N 0 0 434.514 2.895 50 30 IFEARN COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894531 556562250 /nfs/dbraw/zinc/56/22/50/556562250.db2.gz KVMAHQUGRROUKE-HTXRYDERSA-N 0 0 438.571 2.886 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000033936370 556569726 /nfs/dbraw/zinc/56/97/26/556569726.db2.gz GZSFKJPQRLRXNY-QHLBDZCJSA-N 0 0 441.480 2.649 50 30 IFEARN CC1(C)Cc2cccc(OCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2O1 ZINC000034886069 556585501 /nfs/dbraw/zinc/58/55/01/556585501.db2.gz NZKOLXMMNBOYNG-UHFFFAOYSA-N 0 0 443.525 2.888 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016732033 556631700 /nfs/dbraw/zinc/63/17/00/556631700.db2.gz QQQZOBGSVUUNAT-GOSISDBHSA-N 0 0 430.388 2.967 50 30 IFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(F)cc2)cc1 ZINC000016741358 556635027 /nfs/dbraw/zinc/63/50/27/556635027.db2.gz CRYNFDLJJZVBPZ-NRFANRHFSA-N 0 0 441.455 2.978 50 30 IFEARN CC1CCN(c2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)n2C[C@@H]2CCCO2)CC1 ZINC000011748799 556650282 /nfs/dbraw/zinc/65/02/82/556650282.db2.gz OWXDGSDVVWKASR-UWJYYQICSA-N 0 0 432.594 2.594 50 30 IFEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc2nncn2n1 ZINC000033011339 556659763 /nfs/dbraw/zinc/65/97/63/556659763.db2.gz XXVWWWBWPHLJSP-OAHLLOKOSA-N 0 0 431.456 2.666 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011851605 556661421 /nfs/dbraw/zinc/66/14/21/556661421.db2.gz NKQFYLITNQGJAF-BWORXHKJSA-N 0 0 435.502 2.863 50 30 IFEARN CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000013526000 556680653 /nfs/dbraw/zinc/68/06/53/556680653.db2.gz GUFGSJJMIMFZKT-MRXNPFEDSA-N 0 0 444.534 2.512 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000013727388 556720464 /nfs/dbraw/zinc/72/04/64/556720464.db2.gz ADEHNAQJNATPAX-FQEVSTJZSA-N 0 0 435.484 2.900 50 30 IFEARN Cn1cccc1Cc1nnc(SCC(=O)NO)n1-c1ccc(OC(F)(F)F)cc1 ZINC000009829542 556727044 /nfs/dbraw/zinc/72/70/44/556727044.db2.gz CABSLDQXKAIAOI-UHFFFAOYSA-N 0 0 427.408 2.693 50 30 IFEARN COc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000033048825 556745266 /nfs/dbraw/zinc/74/52/66/556745266.db2.gz XUFIWHOBEMOQNM-UHFFFAOYSA-N 0 0 444.491 2.914 50 30 IFEARN CCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944180 556815156 /nfs/dbraw/zinc/81/51/56/556815156.db2.gz PWJCXDFIMUVRMM-FYJGNVAPSA-N 0 0 427.465 2.748 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000020029037 556968188 /nfs/dbraw/zinc/96/81/88/556968188.db2.gz ADPJUNZCXPRHHI-TUIFFPIZSA-N 0 0 431.485 2.781 50 30 IFEARN COc1cc(CN=Nc2n[nH]c(SCC(=O)c3ccccc3)n2)c([N+](=O)[O-])cc1O ZINC000020228007 557000940 /nfs/dbraw/zinc/00/09/40/557000940.db2.gz MMZHNCCKSCVBRF-DJKKODMXSA-N 0 0 428.430 2.848 50 30 IFEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)N1CCOCC1 ZINC000023107622 557002177 /nfs/dbraw/zinc/00/21/77/557002177.db2.gz PMZHAIQQKJNCTJ-QHCPKHFHSA-N 0 0 428.492 2.840 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2OC)c([O-])c1 ZINC000020309610 557007106 /nfs/dbraw/zinc/00/71/06/557007106.db2.gz NRSISNHIAAGCQN-FQEVSTJZSA-N 0 0 426.469 2.549 50 30 IFEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ncnc3ccccc32)CC1 ZINC000046021925 557021389 /nfs/dbraw/zinc/02/13/89/557021389.db2.gz XINQLFCJALGPGH-UHFFFAOYSA-N 0 0 448.527 2.955 50 30 IFEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)cc1 ZINC000046133835 557040385 /nfs/dbraw/zinc/04/03/85/557040385.db2.gz VXFQPYKSBASWJB-UHFFFAOYSA-N 0 0 438.528 2.620 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)c1 ZINC000046134455 557041339 /nfs/dbraw/zinc/04/13/39/557041339.db2.gz GMHVBPAXIJMXJP-UHFFFAOYSA-N 0 0 444.919 2.657 50 30 IFEARN COc1cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCCN2CCOCC2)cc(OC)c1 ZINC000046134991 557041605 /nfs/dbraw/zinc/04/16/05/557041605.db2.gz GRKNYCGJONIACC-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN COc1cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132434 557042282 /nfs/dbraw/zinc/04/22/82/557042282.db2.gz WMUQUESDKZZEIR-MRXNPFEDSA-N 0 0 427.457 2.809 50 30 IFEARN COc1cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc(OC)c1 ZINC000046132430 557042391 /nfs/dbraw/zinc/04/23/91/557042391.db2.gz WMUQUESDKZZEIR-INIZCTEOSA-N 0 0 427.457 2.809 50 30 IFEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132632 557042604 /nfs/dbraw/zinc/04/26/04/557042604.db2.gz JBMVBJLDMMLTQP-SFHVURJKSA-N 0 0 439.468 2.621 50 30 IFEARN COc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3c4ccccc4N(C)C3=O)S2)cc1 ZINC000033286249 557063876 /nfs/dbraw/zinc/06/38/76/557063876.db2.gz XKUFJLBSSJCZCH-FOCLMDBBSA-N 0 0 429.479 2.831 50 30 IFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2C=Nc3ccccc3S2(=O)=O)c1C#N ZINC000048341420 557070964 /nfs/dbraw/zinc/07/09/64/557070964.db2.gz DIGHMLMFGGJHTL-UHFFFAOYSA-N 0 0 437.481 2.921 50 30 IFEARN CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3c1ccc(OC)c(OC)c1 ZINC000024632280 557077792 /nfs/dbraw/zinc/07/77/92/557077792.db2.gz PRYCIYVCJXXZIF-UHFFFAOYSA-N 0 0 447.499 2.750 50 30 IFEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccc(Cl)cc4)nn3)CC2)cc1 ZINC000049406274 557099729 /nfs/dbraw/zinc/09/97/29/557099729.db2.gz SAAYMSGHKKNWJB-UHFFFAOYSA-N 0 0 434.887 2.827 50 30 IFEARN Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)nn2)cc1C ZINC000049406367 557101596 /nfs/dbraw/zinc/10/15/96/557101596.db2.gz PDCWBSNGYIXVND-UHFFFAOYSA-N 0 0 428.496 2.790 50 30 IFEARN O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000006147145 557145900 /nfs/dbraw/zinc/14/59/00/557145900.db2.gz HQTGIULYGWXCRR-UHFFFAOYSA-N 0 0 445.478 2.709 50 30 IFEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCC(=O)N5)CC3=O)n2)cc1 ZINC000218175944 557180906 /nfs/dbraw/zinc/18/09/06/557180906.db2.gz FNKCZZJXPUYPTH-UHFFFAOYSA-N 0 0 434.477 2.866 50 30 IFEARN C=CCn1c2ccccc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100874258 557196775 /nfs/dbraw/zinc/19/67/75/557196775.db2.gz JKOWICVUQUGBBL-DQRAZIAOSA-N 0 0 443.550 2.651 50 30 IFEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100875153 557197021 /nfs/dbraw/zinc/19/70/21/557197021.db2.gz TUKYYXUVCHNDFW-VHXPQNKSSA-N 0 0 447.472 2.517 50 30 IFEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875139 557197081 /nfs/dbraw/zinc/19/70/81/557197081.db2.gz BVDSHSOBJRSARO-FCQUAONHSA-N 0 0 440.477 2.890 50 30 IFEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100893775 557198944 /nfs/dbraw/zinc/19/89/44/557198944.db2.gz ZLYGAYWOBFERQR-VZCXRCSSSA-N 0 0 433.942 2.981 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975330 557209521 /nfs/dbraw/zinc/20/95/21/557209521.db2.gz NKQFYLITNQGJAF-UFIXSJTLSA-N 0 0 435.502 2.863 50 30 IFEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975339 557209575 /nfs/dbraw/zinc/20/95/75/557209575.db2.gz CXESZFMYWRZCEV-XGIGFIBQSA-N 0 0 447.538 2.733 50 30 IFEARN COc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018200540 557249012 /nfs/dbraw/zinc/24/90/12/557249012.db2.gz XKFCQPIDEJKFGJ-APPDUMDISA-N 0 0 437.477 2.797 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000018198721 557250310 /nfs/dbraw/zinc/25/03/10/557250310.db2.gz ZWOBWEIOFRSXBY-JOCHJYFZSA-N 0 0 436.508 2.996 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 ZINC000018228663 557253344 /nfs/dbraw/zinc/25/33/44/557253344.db2.gz HMUDZNXMYCOGQN-IOGQSSPCSA-N 0 0 434.514 2.678 50 30 IFEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCCc2ccc(OC)cc2)c1=N ZINC000101107517 557255685 /nfs/dbraw/zinc/25/56/85/557255685.db2.gz FVVVFPCDQQSQJH-UHFFFAOYSA-N 0 0 443.507 2.604 50 30 IFEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000100496383 557262335 /nfs/dbraw/zinc/26/23/35/557262335.db2.gz ZXEGNICJDAMIAX-QQZPLFJDSA-N 0 0 441.469 2.917 50 30 IFEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000100501174 557262404 /nfs/dbraw/zinc/26/24/04/557262404.db2.gz HQSPBTHWVZAJRU-XYHOIZSOSA-N 0 0 427.442 2.527 50 30 IFEARN COc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000100640830 557267237 /nfs/dbraw/zinc/26/72/37/557267237.db2.gz RNSUAPGYGDOXSG-NRFANRHFSA-N 0 0 426.513 2.864 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000101300135 557270794 /nfs/dbraw/zinc/27/07/94/557270794.db2.gz SRXUFPVRMLGELQ-LPDJZZSPSA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC ZINC000101307140 557271767 /nfs/dbraw/zinc/27/17/67/557271767.db2.gz VVHHSVSKVALIOY-VAYKLRKYSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000101309552 557271825 /nfs/dbraw/zinc/27/18/25/557271825.db2.gz KYCPVKOQYVEDRL-ZKACAFABSA-N 0 0 440.468 2.948 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315307 557272821 /nfs/dbraw/zinc/27/28/21/557272821.db2.gz UZQYWUMCLOYHFA-YMYHBSLRSA-N 0 0 432.542 2.708 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000100879711 557277653 /nfs/dbraw/zinc/27/76/53/557277653.db2.gz SFOHKTWWJPDYTC-NNGLLJABSA-N 0 0 447.494 2.519 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000100879713 557277708 /nfs/dbraw/zinc/27/77/08/557277708.db2.gz SFOHKTWWJPDYTC-ZNWLFMFGSA-N 0 0 447.494 2.519 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101634937 557291807 /nfs/dbraw/zinc/29/18/07/557291807.db2.gz GMXGKUIUZPUYLI-FSTHNEONSA-N 0 0 430.551 2.751 50 30 IFEARN COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000014069398 557296776 /nfs/dbraw/zinc/29/67/76/557296776.db2.gz XIFBIDLCUKLILF-UHFFFAOYSA-N 0 0 441.919 2.929 50 30 IFEARN C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C)C(=S)N1CC(=O)OC ZINC000002827556 557314882 /nfs/dbraw/zinc/31/48/82/557314882.db2.gz IBNZFBGJWRYWPV-LCYFTJDESA-N 0 0 425.304 2.587 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O ZINC000002838095 557317141 /nfs/dbraw/zinc/31/71/41/557317141.db2.gz BLEMDJJXCAWJKB-UHFFFAOYSA-N 0 0 435.933 2.969 50 30 IFEARN Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000014229040 557326496 /nfs/dbraw/zinc/32/64/96/557326496.db2.gz VIOABSKMKSGLCF-UHFFFAOYSA-N 0 0 439.537 2.671 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1C ZINC000102482453 557330577 /nfs/dbraw/zinc/33/05/77/557330577.db2.gz XCVCKFYCNCKYLJ-NHFXJNLRSA-N 0 0 442.537 2.819 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccncc1 ZINC000102488060 557331700 /nfs/dbraw/zinc/33/17/00/557331700.db2.gz RSQKGQQVBWQHOW-YDJIHCHBSA-N 0 0 441.915 2.879 50 30 IFEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(C)c(C)cc2n1 ZINC000100130426 557331772 /nfs/dbraw/zinc/33/17/72/557331772.db2.gz LQQUTAYLXFARFP-XUTLUUPISA-N 0 0 446.511 2.898 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1 ZINC000102533293 557344218 /nfs/dbraw/zinc/34/42/18/557344218.db2.gz FQNTVXYPHPBUMC-JBCNATCCSA-N 0 0 439.464 2.925 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1Cl ZINC000102536833 557345711 /nfs/dbraw/zinc/34/57/11/557345711.db2.gz SPHMQZWMUGXYCZ-LFVOPCPISA-N 0 0 446.887 2.696 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102596661 557357581 /nfs/dbraw/zinc/35/75/81/557357581.db2.gz UZVBONSAXQMDMH-RQIDFLJBSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000102611449 557359000 /nfs/dbraw/zinc/35/90/00/557359000.db2.gz TZDPRWVTSHKPBH-AUSANRGPSA-N 0 0 438.571 2.886 50 30 IFEARN COc1ccccc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000102633075 557360245 /nfs/dbraw/zinc/36/02/45/557360245.db2.gz ZJXXGSYSKFICNW-HXUWFJFHSA-N 0 0 438.528 2.972 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC ZINC000102653073 557361724 /nfs/dbraw/zinc/36/17/24/557361724.db2.gz YTSOEPRJNHAFCH-YBTPXPDKSA-N 0 0 432.523 2.619 50 30 IFEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(F)c1 ZINC000102733581 557372069 /nfs/dbraw/zinc/37/20/69/557372069.db2.gz 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IFEARN C=CCCO[C@H](C)C(=O)NC[C@@H](NC(=O)[C@H](C)OCCC=C)c1ccc2c(c1)OCCO2 ZINC000108156343 557541756 /nfs/dbraw/zinc/54/17/56/557541756.db2.gz PJLVUIRCCMPAFT-WSTZPKSXSA-N 0 0 446.544 2.694 50 30 IFEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cc(OC)ccc1OC ZINC000044973982 557541945 /nfs/dbraw/zinc/54/19/45/557541945.db2.gz DELAUKJCCYVECW-QGZVFWFLSA-N 0 0 425.485 2.774 50 30 IFEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000002488746 562928179 /nfs/dbraw/zinc/92/81/79/562928179.db2.gz HJGXHTYVRYKSMB-NRFANRHFSA-N 0 0 444.281 2.907 50 30 IFEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC(=O)NCc1ccco1 ZINC000004163362 562942472 /nfs/dbraw/zinc/94/24/72/562942472.db2.gz KUHFYDWKHMVTND-UHFFFAOYSA-N 0 0 445.476 2.893 50 30 IFEARN CCc1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860518 562977594 /nfs/dbraw/zinc/97/75/94/562977594.db2.gz HZBLWNHZIWEGTI-OALUTQOASA-N 0 0 429.567 2.920 50 30 IFEARN CCOc1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860462 562977598 /nfs/dbraw/zinc/97/75/98/562977598.db2.gz HFAVBRMQUFQABU-OALUTQOASA-N 0 0 445.566 2.756 50 30 IFEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)[C@@H]1COc2ccccc2O1 ZINC000013147069 562985377 /nfs/dbraw/zinc/98/53/77/562985377.db2.gz LGTMQXORORCNNT-IBGZPJMESA-N 0 0 429.498 2.716 50 30 IFEARN COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015894573 563018307 /nfs/dbraw/zinc/01/83/07/563018307.db2.gz LNAFOSRCYQULOM-DQBSXFRDSA-N 0 0 430.551 2.929 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(OC)c3)s2)cc1 ZINC000023491384 563027251 /nfs/dbraw/zinc/02/72/51/563027251.db2.gz LQOJJJNUTZOCEX-UHFFFAOYSA-N 0 0 441.534 2.906 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc2c(c1)OCO2 ZINC000031936878 563083929 /nfs/dbraw/zinc/08/39/29/563083929.db2.gz XSKYLZQRYUCTJO-SZXQPVLSSA-N 0 0 441.447 2.709 50 30 IFEARN CCOC(=O)c1nn(-c2ccccc2F)c2nc(CCc3ccccc3)c(C#N)c(=O)n12 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C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 ZINC000011913063 568821118 /nfs/dbraw/zinc/82/11/18/568821118.db2.gz JSMFADZAGUFSHX-KRWDZBQOSA-N 0 0 449.511 2.591 50 30 IFEARN C=CCn1c(SCC(=O)OCC)nc2ccc(I)cc2c1=O ZINC000001108937 568833528 /nfs/dbraw/zinc/83/35/28/568833528.db2.gz ZUJYABDPYOVTHC-UHFFFAOYSA-N 0 0 430.267 2.842 50 30 IFEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000002276088 568834872 /nfs/dbraw/zinc/83/48/72/568834872.db2.gz NFBBLOXAROHAIQ-VQCBNXJZSA-N 0 0 442.566 2.981 50 30 IFEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000023358744 568859700 /nfs/dbraw/zinc/85/97/00/568859700.db2.gz ZLDKZAUTOZVJNK-HSZRJFAPSA-N 0 0 431.536 2.576 50 30 IFEARN N#Cc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000026227375 568875772 /nfs/dbraw/zinc/87/57/72/568875772.db2.gz DFTYIGFPMPJCDX-UHFFFAOYSA-N 0 0 438.962 2.608 50 30 IFEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102674859 568888004 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/nfs/dbraw/zinc/25/85/48/569258548.db2.gz TZFZVQNBXVBQDC-UWWNLYLSSA-N 0 0 436.520 2.643 50 30 IFEARN Cc1[nH]c(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N ZINC000299796528 569284307 /nfs/dbraw/zinc/28/43/07/569284307.db2.gz NXMPXMAPPKPGNY-JOCHJYFZSA-N 0 0 426.492 2.605 50 30 IFEARN Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000009466612 569296630 /nfs/dbraw/zinc/29/66/30/569296630.db2.gz OAMWWMMTIBUMCS-YVLHZVERSA-N 0 0 434.481 2.583 50 30 IFEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@@H]2c1ccccc1 ZINC000002414156 569301307 /nfs/dbraw/zinc/30/13/07/569301307.db2.gz HMUVWBQRHWAIOH-HXUWFJFHSA-N 0 0 434.540 2.862 50 30 IFEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1 ZINC000013029642 569307368 /nfs/dbraw/zinc/30/73/68/569307368.db2.gz VHUBYEFFFHIHGT-XAYXJRQQSA-N 0 0 441.491 2.997 50 30 IFEARN Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1C1CC1 ZINC000013114790 569310134 /nfs/dbraw/zinc/31/01/34/569310134.db2.gz SUXYJNNYBSHDPI-UHFFFAOYSA-N 0 0 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CC(C)Cn1c(=O)c2c(ncn2CC(=O)c2ccc(C#N)cc2)n(-c2ccc(F)cc2)c1=O ZINC000096281356 569389917 /nfs/dbraw/zinc/38/99/17/569389917.db2.gz WMKVLWVDPQVQNL-UHFFFAOYSA-N 0 0 445.454 2.899 50 30 IFEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nc(CNC(=O)C4CC4)cs3)C2)c1 ZINC000096372864 569398046 /nfs/dbraw/zinc/39/80/46/569398046.db2.gz XGUUQLYGOZMBJM-INIZCTEOSA-N 0 0 430.555 2.609 50 30 IFEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C ZINC000254703365 569423676 /nfs/dbraw/zinc/42/36/76/569423676.db2.gz SPRMCPPHWRWAPT-UHFFFAOYSA-N 0 0 449.309 2.709 50 30 IFEARN N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)CC2)cc1 ZINC000029985934 569440019 /nfs/dbraw/zinc/44/00/19/569440019.db2.gz CNBJDUNQFNOCJQ-DEOSSOPVSA-N 0 0 430.552 2.684 50 30 IFEARN COc1cccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000003283425 569443978 /nfs/dbraw/zinc/44/39/78/569443978.db2.gz ZDKPTFZZXAELKT-ZDUSSCGKSA-N 0 0 441.509 2.665 50 30 IFEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)NC(=O)NCc1ccco1 ZINC000003369933 569448314 /nfs/dbraw/zinc/44/83/14/569448314.db2.gz YUZPUXVELXCGDL-UHFFFAOYSA-N 0 0 432.889 2.947 50 30 IFEARN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1 ZINC000217703141 569451984 /nfs/dbraw/zinc/45/19/84/569451984.db2.gz ZSTCXNKRHZQHLV-HXUWFJFHSA-N 0 0 443.496 2.828 50 30 IFEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)CCCC3 ZINC000004106483 569459090 /nfs/dbraw/zinc/45/90/90/569459090.db2.gz RTDGNXVMEKQYQE-FSJBWODESA-N 0 0 439.497 2.964 50 30 IFEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl ZINC000008617895 569469377 /nfs/dbraw/zinc/46/93/77/569469377.db2.gz ZFGQTVXBIBBEFZ-NHFJDJAPSA-N 0 0 447.882 2.870 50 30 IFEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000008817850 569476981 /nfs/dbraw/zinc/47/69/81/569476981.db2.gz IWKXBTZRCAGVPM-MRJHHRETSA-N 0 0 440.496 2.822 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCO2 ZINC000008845123 569478718 /nfs/dbraw/zinc/47/87/18/569478718.db2.gz 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IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009008699 569496347 /nfs/dbraw/zinc/49/63/47/569496347.db2.gz RGJWPGLVHQIROW-HOGKFDNTSA-N 0 0 436.508 2.758 50 30 IFEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C ZINC000009060448 569499431 /nfs/dbraw/zinc/49/94/31/569499431.db2.gz XFBCEXPSMIPRPC-UHFFFAOYSA-N 0 0 430.871 2.510 50 30 IFEARN Cc1ccc2nc([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c(=O)c2c1 ZINC000009086797 569500654 /nfs/dbraw/zinc/50/06/54/569500654.db2.gz IHHQIVHYHHCVTF-SFHVURJKSA-N 0 0 436.493 2.918 50 30 IFEARN COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(C)c2c1 ZINC000009125795 569504677 /nfs/dbraw/zinc/50/46/77/569504677.db2.gz LSBZSZYNBPEWGQ-UHFFFAOYSA-N 0 0 439.493 2.768 50 30 IFEARN Cn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1F ZINC000009128849 569505527 /nfs/dbraw/zinc/50/55/27/569505527.db2.gz RVXXWKZGJVYLDG-UHFFFAOYSA-N 0 0 431.474 2.828 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000009185679 569510102 /nfs/dbraw/zinc/51/01/02/569510102.db2.gz VLHHLZJMMIPUGH-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000009185680 569510107 /nfs/dbraw/zinc/51/01/07/569510107.db2.gz VLHHLZJMMIPUGH-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3sccc3C#N)CC2)cc1 ZINC000009217650 569512316 /nfs/dbraw/zinc/51/23/16/569512316.db2.gz YXMWUHFGWFEMRU-INIZCTEOSA-N 0 0 432.571 2.652 50 30 IFEARN Cc1c(C(=O)NCC(F)(F)F)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000069894640 569522957 /nfs/dbraw/zinc/52/29/57/569522957.db2.gz UVRAXHUBHRUAEH-UHFFFAOYSA-N 0 0 441.417 2.697 50 30 IFEARN Cc1c(C(=O)NCC(F)(F)F)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000069893379 569522960 /nfs/dbraw/zinc/52/29/60/569522960.db2.gz HMNKYFFLPHCJTL-UHFFFAOYSA-N 0 0 441.417 2.697 50 30 IFEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1OC ZINC000009420344 569532677 /nfs/dbraw/zinc/53/26/77/569532677.db2.gz 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2.744 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000009487793 569539774 /nfs/dbraw/zinc/53/97/74/569539774.db2.gz MCCRUAQZZGEOSB-XUYQAASISA-N 0 0 436.505 2.805 50 30 IFEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O ZINC000009494313 569540850 /nfs/dbraw/zinc/54/08/50/569540850.db2.gz PWKGPNIJSKZBPI-JOCHJYFZSA-N 0 0 441.509 2.545 50 30 IFEARN N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1 ZINC000009508536 569542349 /nfs/dbraw/zinc/54/23/49/569542349.db2.gz NLRIQBXUANMJQL-UHFFFAOYSA-N 0 0 449.488 2.685 50 30 IFEARN Cc1cc(=O)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)nn1-c1ccccc1[N+](=O)[O-] ZINC000009509284 569542493 /nfs/dbraw/zinc/54/24/93/569542493.db2.gz JYHAVVULCWVOHI-CQSZACIVSA-N 0 0 447.407 2.505 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009510455 569542755 /nfs/dbraw/zinc/54/27/55/569542755.db2.gz UZQYWUMCLOYHFA-NCUQJHPUSA-N 0 0 432.542 2.708 50 30 IFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCOC ZINC000009557042 569546833 /nfs/dbraw/zinc/54/68/33/569546833.db2.gz NGWITHJCYGHYCN-RUZDIDTESA-N 0 0 448.475 2.607 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009579976 569548635 /nfs/dbraw/zinc/54/86/35/569548635.db2.gz FYDFVCWDOMJPGH-QFKKMDGZSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 ZINC000009580908 569548851 /nfs/dbraw/zinc/54/88/51/569548851.db2.gz AEOHWAMJNNNITR-FWRKBDRZSA-N 0 0 434.514 2.678 50 30 IFEARN N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 ZINC000009581156 569549130 /nfs/dbraw/zinc/54/91/30/569549130.db2.gz XGRUGCLSLCKGMU-UHFFFAOYSA-N 0 0 441.509 2.575 50 30 IFEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2C1 ZINC000009596970 569550810 /nfs/dbraw/zinc/55/08/10/569550810.db2.gz JWAJXMWMTYDJII-UHFFFAOYSA-N 0 0 447.538 2.719 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl ZINC000009632010 569553919 /nfs/dbraw/zinc/55/39/19/569553919.db2.gz DVFDJXZXZHNYFM-UHFFFAOYSA-N 0 0 447.900 2.792 50 30 IFEARN C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009641607 569555704 /nfs/dbraw/zinc/55/57/04/569555704.db2.gz NYWQQSJLVUCOPT-HNNXBMFYSA-N 0 0 435.575 2.758 50 30 IFEARN C=CCNc1nnc(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)s1 ZINC000009724276 569563672 /nfs/dbraw/zinc/56/36/72/569563672.db2.gz VSYXLHKGICXOKE-AWEZNQCLSA-N 0 0 430.621 2.577 50 30 IFEARN COc1cccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2)c1 ZINC000009749100 569565935 /nfs/dbraw/zinc/56/59/35/569565935.db2.gz KLMUAJOZZUUOJS-UHFFFAOYSA-N 0 0 431.456 2.919 50 30 IFEARN N#Cc1cnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc1N ZINC000009295619 132313015 /nfs/dbraw/zinc/31/30/15/132313015.db2.gz WBUQPRLOUUYGKM-UHFFFAOYSA-N 0 0 438.435 2.517 50 30 IFEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3 ZINC000012927361 518277085 /nfs/dbraw/zinc/27/70/85/518277085.db2.gz QQASTTZMLFAHBG-UHFFFAOYSA-N 0 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C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc2ccccc2c1 ZINC000022832372 525885369 /nfs/dbraw/zinc/88/53/69/525885369.db2.gz RLZGQZSFCCMVJM-HNNXBMFYSA-N 0 0 437.477 2.560 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000013557694 525928846 /nfs/dbraw/zinc/92/88/46/525928846.db2.gz SBLVDECGMACIPU-ZPTLURPKSA-N 0 0 430.551 2.535 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000035876522 525953200 /nfs/dbraw/zinc/95/32/00/525953200.db2.gz GMXGKUIUZPUYLI-RNVUXJFRSA-N 0 0 430.551 2.751 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000008971730 525953677 /nfs/dbraw/zinc/95/36/77/525953677.db2.gz ALRTVVBESAYMHI-AUHXGNGASA-N 0 0 434.514 2.895 50 30 IFEARN C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)n1c(=O)c(C#N)c2n(c1=O)CCCCC2 ZINC000012770601 525956579 /nfs/dbraw/zinc/95/65/79/525956579.db2.gz VVPDEYSQNMSERL-GOSISDBHSA-N 0 0 434.540 2.650 50 30 IFEARN N#C[C@@]1(NS(=O)(=O)c2ccc(Br)cc2Br)CCSC1 ZINC000040692615 526502856 /nfs/dbraw/zinc/50/28/56/526502856.db2.gz RSHJCQFLAQJHDP-NSHDSACASA-N 0 0 426.155 2.889 50 30 IFEARN N#C[C@]1(NS(=O)(=O)c2ccc(Br)cc2Br)CCSC1 ZINC000040692617 526515868 /nfs/dbraw/zinc/51/58/68/526515868.db2.gz RSHJCQFLAQJHDP-LLVKDONJSA-N 0 0 426.155 2.889 50 30 IFEARN N#Cc1ccc(-c2ccc(OC[C@@H](O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 ZINC000000864263 526582363 /nfs/dbraw/zinc/58/23/63/526582363.db2.gz BCGFEGPVEHIOKX-IBGZPJMESA-N 0 0 434.473 2.810 50 30 IFEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000013555455 526605713 /nfs/dbraw/zinc/60/57/13/526605713.db2.gz QFKZLOCDASUUKS-ARAAEYRJSA-N 0 0 444.534 2.650 50 30 IFEARN O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009591336 526736779 /nfs/dbraw/zinc/73/67/79/526736779.db2.gz BYYVHEIIFHGKSE-SJORKVTESA-N 0 0 435.958 2.760 50 30 IFEARN NC(=NNS(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(C(F)(F)F)cn1 ZINC000012369942 526800119 /nfs/dbraw/zinc/80/01/19/526800119.db2.gz 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O=C(CNC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000072401591 527468210 /nfs/dbraw/zinc/46/82/10/527468210.db2.gz WGKIVBKLBQCULY-UHFFFAOYSA-N 0 0 431.806 2.597 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000102753004 527603728 /nfs/dbraw/zinc/60/37/28/527603728.db2.gz RBHXCBDNIKFUSQ-GHNGSUTGSA-N 0 0 425.514 2.807 50 30 IFEARN O=C(C=Cc1ccco1)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000096488050 527658825 /nfs/dbraw/zinc/65/88/25/527658825.db2.gz QKYUPDFSLFSDIX-KHPPLWFESA-N 0 0 445.497 2.726 50 30 IFEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C(=O)OC)n(-c2ccc(F)cc2)c1=O ZINC000034694931 555810123 /nfs/dbraw/zinc/81/01/23/555810123.db2.gz QNOOSEHUVKVKNN-UHFFFAOYSA-N 0 0 434.427 2.509 50 30 IFEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1OC ZINC000003646377 555943619 /nfs/dbraw/zinc/94/36/19/555943619.db2.gz CGTFRMUJICRPKZ-SFHVURJKSA-N 0 0 445.475 2.747 50 30 IFEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1 ZINC000003646370 555943648 /nfs/dbraw/zinc/94/36/48/555943648.db2.gz ZAYVYPOSSSOHSY-QGZVFWFLSA-N 0 0 433.439 2.877 50 30 IFEARN CN(C)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000004017855 555952848 /nfs/dbraw/zinc/95/28/48/555952848.db2.gz PYELRWMDFZYMKH-KOEQRZSOSA-N 0 0 432.532 2.832 50 30 IFEARN O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)C1 ZINC000006039470 556073150 /nfs/dbraw/zinc/07/31/50/556073150.db2.gz VGBNADUKTRTIFD-VVSAQIQQSA-N 0 0 442.360 2.694 50 30 IFEARN COc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc(OC)c1O ZINC000002733134 556135174 /nfs/dbraw/zinc/13/51/74/556135174.db2.gz MADUIIQNEZZDIA-UFWORHAWSA-N 0 0 447.477 2.663 50 30 IFEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000008426331 556168845 /nfs/dbraw/zinc/16/88/45/556168845.db2.gz RIUAPSLTIDIDRL-MRXNPFEDSA-N 0 0 446.573 2.926 50 30 IFEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1 ZINC000008743764 556208054 /nfs/dbraw/zinc/20/80/54/556208054.db2.gz JFQQQJBDTJXVFC-AFUMVMLFSA-N 0 0 436.903 2.972 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1 ZINC000008858601 556227761 /nfs/dbraw/zinc/22/77/61/556227761.db2.gz GZQUMOLSNVURTA-OAQYLSRUSA-N 0 0 440.496 2.897 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000008893397 556230925 /nfs/dbraw/zinc/23/09/25/556230925.db2.gz XWKBGAWLYMXZRU-OAQYLSRUSA-N 0 0 438.480 2.755 50 30 IFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009271950 556271045 /nfs/dbraw/zinc/27/10/45/556271045.db2.gz WTRKQFMQIUBUGN-SFHVURJKSA-N 0 0 443.843 2.963 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009334487 556283215 /nfs/dbraw/zinc/28/32/15/556283215.db2.gz VAXLWQOWODVJKE-QFIPXVFZSA-N 0 0 436.508 2.914 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009354978 556284702 /nfs/dbraw/zinc/28/47/02/556284702.db2.gz LSTKDCGILSNOHE-OAQYLSRUSA-N 0 0 440.471 2.745 50 30 IFEARN Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000097664317 556287534 /nfs/dbraw/zinc/28/75/34/556287534.db2.gz AEPOJKLKWGOGMZ-WOJGMQOQSA-N 0 0 448.508 2.974 50 30 IFEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Br)cc1 ZINC000009459316 556292866 /nfs/dbraw/zinc/29/28/66/556292866.db2.gz CZGDGLWBQUKVGJ-MRXNPFEDSA-N 0 0 436.258 2.629 50 30 IFEARN O=C(Cc1csc(-c2cccnc2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014128918 556373813 /nfs/dbraw/zinc/37/38/13/556373813.db2.gz CHBCCVYPPWLBMA-UHFFFAOYSA-N 0 0 441.538 2.857 50 30 IFEARN N#CCCN(C(=O)CSc1nnc(N2CCOCC2)n1C1CC1)c1ccc(F)cc1 ZINC000014730420 556436295 /nfs/dbraw/zinc/43/62/95/556436295.db2.gz PYZNJAVXUSHWRV-UHFFFAOYSA-N 0 0 430.509 2.628 50 30 IFEARN NC(=O)c1ccc(C(N)=NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000013110627 556464196 /nfs/dbraw/zinc/46/41/96/556464196.db2.gz NAYJHCULRMCTCF-UHFFFAOYSA-N 0 0 439.337 2.917 50 30 IFEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1noc(-c2cccc(F)c2)n1 ZINC000072301458 556525180 /nfs/dbraw/zinc/52/51/80/556525180.db2.gz MQWOSRAMNGKWOY-UHFFFAOYSA-N 0 0 431.431 2.878 50 30 IFEARN CCCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000031857589 556527256 /nfs/dbraw/zinc/52/72/56/556527256.db2.gz OFLGEOJVJWWQBH-JAIQZWGSSA-N 0 0 433.310 2.822 50 30 IFEARN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)c(OC)c1 ZINC000015800025 556552707 /nfs/dbraw/zinc/55/27/07/556552707.db2.gz MTNXBGUZTATBNH-ZMUHTPIZSA-N 0 0 440.546 2.903 50 30 IFEARN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)c(OC)c1 ZINC000015800027 556552798 /nfs/dbraw/zinc/55/27/98/556552798.db2.gz MTNXBGUZTATBNH-OLROSQPISA-N 0 0 440.546 2.903 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000033834389 556568719 /nfs/dbraw/zinc/56/87/19/556568719.db2.gz HINJDGKTYIISTG-LIUKBUMOSA-N 0 0 443.496 2.967 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000015952037 556568894 /nfs/dbraw/zinc/56/88/94/556568894.db2.gz CHWCELVJJKLLGL-FWRKBDRZSA-N 0 0 434.514 2.745 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000015952776 556569154 /nfs/dbraw/zinc/56/91/54/556569154.db2.gz JHKUIAYEGGBCEF-QAPCUYQASA-N 0 0 447.896 2.811 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000033936448 556570006 /nfs/dbraw/zinc/57/00/06/556570006.db2.gz CMYOFWFVLMKEEQ-ZQBYOIRZSA-N 0 0 443.496 2.967 50 30 IFEARN O=P(/C(=N\c1ccc(Cl)cc1)N1CCOCC1)(N1CCOCC1)N1CCOCC1 ZINC000015989942 556571455 /nfs/dbraw/zinc/57/14/55/556571455.db2.gz YUJQFEWYDWIFFD-VZCXRCSSSA-N 0 0 442.884 2.517 50 30 IFEARN CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 ZINC000032909530 556573847 /nfs/dbraw/zinc/57/38/47/556573847.db2.gz VYGBVOCDHXUEAD-SFHVURJKSA-N 0 0 439.556 2.982 50 30 IFEARN N#CCOc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(N)=O ZINC000016382471 556603874 /nfs/dbraw/zinc/60/38/74/556603874.db2.gz QPRDIWURQHRHOG-QGZVFWFLSA-N 0 0 443.326 2.767 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccco3)n1Cc1ccco1)c2=O ZINC000100571244 556622646 /nfs/dbraw/zinc/62/26/46/556622646.db2.gz HSLVLERSHNOGAH-LHLOQNFPSA-N 0 0 425.404 2.805 50 30 IFEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1 ZINC000016806302 556643953 /nfs/dbraw/zinc/64/39/53/556643953.db2.gz REQMCDIDGJIOJV-NRFANRHFSA-N 0 0 440.496 2.979 50 30 IFEARN N#Cc1c(F)cccc1NCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000032934475 556677520 /nfs/dbraw/zinc/67/75/20/556677520.db2.gz VPDNDSCUHZTEMX-UHFFFAOYSA-N 0 0 433.465 2.914 50 30 IFEARN CN=C(Nc1ccccc1OC)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000018140570 556684666 /nfs/dbraw/zinc/68/46/66/556684666.db2.gz MYOCWRMJHNNCNV-KRWDZBQOSA-N 0 0 427.482 2.754 50 30 IFEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000013729421 556721493 /nfs/dbraw/zinc/72/14/93/556721493.db2.gz WNSSWFCQPRVXDO-IBGZPJMESA-N 0 0 444.919 2.590 50 30 IFEARN COc1ccc(Br)c(C(=O)NCC2CCN(c3nccnc3C#N)CC2)c1 ZINC000206603767 556799112 /nfs/dbraw/zinc/79/91/12/556799112.db2.gz OFJWJEXZPKOEPF-UHFFFAOYSA-N 0 0 430.306 2.766 50 30 IFEARN O=C(CCN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 ZINC000019630095 556832144 /nfs/dbraw/zinc/83/21/44/556832144.db2.gz NWESUGYZQJBOFC-LFVJCYFKSA-N 0 0 439.541 2.706 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019638159 556836138 /nfs/dbraw/zinc/83/61/38/556836138.db2.gz HINJDGKTYIISTG-UOXRKKOCSA-N 0 0 443.496 2.967 50 30 IFEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 ZINC000008776469 556846186 /nfs/dbraw/zinc/84/61/86/556846186.db2.gz LUXXDBYMIDRNBE-QFIPXVFZSA-N 0 0 449.573 2.851 50 30 IFEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc32)cc1 ZINC000008806542 556848732 /nfs/dbraw/zinc/84/87/32/556848732.db2.gz IHAKJHWBMGCDTH-UHFFFAOYSA-N 0 0 448.479 2.919 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020028944 556967847 /nfs/dbraw/zinc/96/78/47/556967847.db2.gz DWADMOHZQICJOL-OWOPXTPDSA-N 0 0 429.469 2.577 50 30 IFEARN COc1ccc(/N=C2\SC(CC(N)=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000020247981 557003051 /nfs/dbraw/zinc/00/30/51/557003051.db2.gz TZYSWEDZJIKKCL-COPMAWBXSA-N 0 0 443.525 2.762 50 30 IFEARN COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(O)cc3)[nH]2)cc1OC ZINC000020259131 557004112 /nfs/dbraw/zinc/00/41/12/557004112.db2.gz CXVVDNGKZVXEMP-KEBDBYFISA-N 0 0 428.474 2.704 50 30 IFEARN Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c1 ZINC000020310492 557007473 /nfs/dbraw/zinc/00/74/73/557007473.db2.gz PWYQQGZUCISSIG-NRFANRHFSA-N 0 0 440.471 2.750 50 30 IFEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1 ZINC000046130219 557039843 /nfs/dbraw/zinc/03/98/43/557039843.db2.gz DDWRTBRTHAAWHH-SFHVURJKSA-N 0 0 439.468 2.969 50 30 IFEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(Br)cc1)c1ccccc1 ZINC000046133702 557040358 /nfs/dbraw/zinc/04/03/58/557040358.db2.gz KJAWDECRFNEDSH-UHFFFAOYSA-N 0 0 431.334 2.979 50 30 IFEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)cc1 ZINC000046134002 557041008 /nfs/dbraw/zinc/04/10/08/557041008.db2.gz LTALBWDIHSXPHW-UHFFFAOYSA-N 0 0 438.528 2.620 50 30 IFEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000046135021 557041618 /nfs/dbraw/zinc/04/16/18/557041618.db2.gz SDPCNLVXHAKUAB-UHFFFAOYSA-N 0 0 444.919 2.641 50 30 IFEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)c(F)c1)NCCN1CCOCC1 ZINC000046134929 557041646 /nfs/dbraw/zinc/04/16/46/557041646.db2.gz FCHIVQHEBFGCAO-UHFFFAOYSA-N 0 0 432.471 2.812 50 30 IFEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000046135034 557041667 /nfs/dbraw/zinc/04/16/67/557041667.db2.gz QNYIQGKSIZVSPK-UHFFFAOYSA-N 0 0 438.528 2.605 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCO3)c1 ZINC000046132990 557042932 /nfs/dbraw/zinc/04/29/32/557042932.db2.gz HNHGRIZOPOQXKX-MRXNPFEDSA-N 0 0 427.457 2.809 50 30 IFEARN Cc1[nH]c2ccc(C)cc2c1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000024859850 557171851 /nfs/dbraw/zinc/17/18/51/557171851.db2.gz WPDVWPSNMRFGLG-UHFFFAOYSA-N 0 0 436.537 2.732 50 30 IFEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000009263858 557185208 /nfs/dbraw/zinc/18/52/08/557185208.db2.gz NLQFMIDZBWSCKA-UHFFFAOYSA-N 0 0 448.552 2.976 50 30 IFEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100874525 557196733 /nfs/dbraw/zinc/19/67/33/557196733.db2.gz JUOSCBRIAVOFAF-MRCUWXFGSA-N 0 0 430.507 2.820 50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)cc1 ZINC000011000488 557222268 /nfs/dbraw/zinc/22/22/68/557222268.db2.gz BHLAETYGDADKLC-SFHVURJKSA-N 0 0 427.526 2.557 50 30 IFEARN Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1 ZINC000101069039 557223325 /nfs/dbraw/zinc/22/33/25/557223325.db2.gz KVPPODXULKMOJI-TVDLNIMFSA-N 0 0 427.485 2.942 50 30 IFEARN COC(=O)C[C@H](c1ccc(O)cc1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604404890 557248100 /nfs/dbraw/zinc/24/81/00/557248100.db2.gz ILZSIIXNBDTFOB-MCRQTXEHSA-N 0 0 425.437 2.542 50 30 IFEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(O)cc3)C2)cc1OC ZINC000018199278 557251060 /nfs/dbraw/zinc/25/10/60/557251060.db2.gz XNEKQCKLGDODAQ-QKKBWIMNSA-N 0 0 433.468 2.999 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(F)c2)cc1 ZINC000018228661 557253386 /nfs/dbraw/zinc/25/33/86/557253386.db2.gz SVDXQRDUGHOGQM-UGJKGHESSA-N 0 0 434.514 2.678 50 30 IFEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccco3)n1CCCOC(C)C)c2=O ZINC000101094511 557253987 /nfs/dbraw/zinc/25/39/87/557253987.db2.gz FBPWTUFSBGBNTR-SZXQPVLSSA-N 0 0 445.479 2.979 50 30 IFEARN O=C(c1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1 ZINC000100428851 557261151 /nfs/dbraw/zinc/26/11/51/557261151.db2.gz AXEPZBSHNVFHAY-UHFFFAOYSA-N 0 0 449.526 2.773 50 30 IFEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219114 557266139 /nfs/dbraw/zinc/26/61/39/557266139.db2.gz LCTDSWJUHMUGLZ-MBOBHEEDSA-N 0 0 429.523 2.890 50 30 IFEARN CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300104 557270769 /nfs/dbraw/zinc/27/07/69/557270769.db2.gz RJGSQMPEAPIPQW-ANUZPMASSA-N 0 0 443.594 2.987 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101306713 557271802 /nfs/dbraw/zinc/27/18/02/557271802.db2.gz XMYCMRRKFZRRRF-AEZKDZDTSA-N 0 0 430.551 2.535 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313675 557272454 /nfs/dbraw/zinc/27/24/54/557272454.db2.gz QCDVEZLSLHNPQJ-FGRRUMEVSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315385 557272897 /nfs/dbraw/zinc/27/28/97/557272897.db2.gz NWFKIRPBGAVVHL-FZVFMAQTSA-N 0 0 448.541 2.544 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318824 557273088 /nfs/dbraw/zinc/27/30/88/557273088.db2.gz GCYBWGDTYIVFQA-FGRRUMEVSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318826 557273151 /nfs/dbraw/zinc/27/31/51/557273151.db2.gz GCYBWGDTYIVFQA-CAYDIFKVSA-N 0 0 446.550 2.548 50 30 IFEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000033385567 557295754 /nfs/dbraw/zinc/29/57/54/557295754.db2.gz OKJCMROPATYPTG-UHFFFAOYSA-N 0 0 444.542 2.590 50 30 IFEARN N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)s2)cc1 ZINC000101729442 557296283 /nfs/dbraw/zinc/29/62/83/557296283.db2.gz XVDRBIWYWAXBNM-HUUCEWRRSA-N 0 0 439.522 2.592 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102433547 557322507 /nfs/dbraw/zinc/32/25/07/557322507.db2.gz GXDOVMPTOGCAGX-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102498660 557336723 /nfs/dbraw/zinc/33/67/23/557336723.db2.gz NOFGONQWBKSGAW-HOGKFDNTSA-N 0 0 436.508 2.758 50 30 IFEARN CC[C@@H](CO)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100157035 557337457 /nfs/dbraw/zinc/33/74/57/557337457.db2.gz NNUHRQTWVHMURN-HNNXBMFYSA-N 0 0 426.513 2.636 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102532999 557343807 /nfs/dbraw/zinc/34/38/07/557343807.db2.gz MXRAFKORRYKOIO-HOGKFDNTSA-N 0 0 436.508 2.758 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)s1 ZINC000102509349 557349272 /nfs/dbraw/zinc/34/92/72/557349272.db2.gz VOJFMEGYNWQWDE-GHNGSUTGSA-N 0 0 445.516 2.653 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1 ZINC000102518545 557350964 /nfs/dbraw/zinc/35/09/64/557350964.db2.gz RPFVTAGCUVIVBU-JBCNATCCSA-N 0 0 440.496 2.741 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102577784 557355140 /nfs/dbraw/zinc/35/51/40/557355140.db2.gz DUWFQSTVTKEJQD-FZVFMAQTSA-N 0 0 446.525 2.872 50 30 IFEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102699474 557365368 /nfs/dbraw/zinc/36/53/68/557365368.db2.gz SIVHALNQXHBJHJ-MOBKVPTQSA-N 0 0 436.508 2.839 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000102701477 557365825 /nfs/dbraw/zinc/36/58/25/557365825.db2.gz RMGWVPUCEBTLGP-WTBZMQONSA-N 0 0 448.541 2.890 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000102707128 557366780 /nfs/dbraw/zinc/36/67/80/557366780.db2.gz ZILQAZFWJAACNF-QSDHIIRHSA-N 0 0 430.551 2.649 50 30 IFEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc(OC)c1OC ZINC000102707164 557367296 /nfs/dbraw/zinc/36/72/96/557367296.db2.gz ZVPUVFMYNMDRPY-SELCWUDQSA-N 0 0 447.871 2.780 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102681575 557368581 /nfs/dbraw/zinc/36/85/81/557368581.db2.gz NWMLDMIGNOHKCC-RRQHQGNBSA-N 0 0 448.541 2.674 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F ZINC000102736170 557373647 /nfs/dbraw/zinc/37/36/47/557373647.db2.gz VLQFXBGQAHESDZ-NHFXJNLRSA-N 0 0 437.475 2.885 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c(OC)c1 ZINC000102738843 557380214 /nfs/dbraw/zinc/38/02/14/557380214.db2.gz BXVCGTUEBUZGBR-JBCNATCCSA-N 0 0 448.479 2.807 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000102740352 557380831 /nfs/dbraw/zinc/38/08/31/557380831.db2.gz RXRROVJSNDNJMC-MRJHHRETSA-N 0 0 449.511 2.754 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1C ZINC000102876348 557395591 /nfs/dbraw/zinc/39/55/91/557395591.db2.gz GWGAZGZZAIXAMD-QOJBNDRUSA-N 0 0 446.463 2.830 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000102858372 557399170 /nfs/dbraw/zinc/39/91/70/557399170.db2.gz MIODIZCPIQZKNQ-UYTDBDHRSA-N 0 0 447.241 2.771 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccc(OC)c2)cc1 ZINC000102894099 557405798 /nfs/dbraw/zinc/40/57/98/557405798.db2.gz BLYGDCUBVWSYCQ-MRJHHRETSA-N 0 0 441.480 2.525 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102877347 557406716 /nfs/dbraw/zinc/40/67/16/557406716.db2.gz YFNPCRIJTXHIDO-LFVOPCPISA-N 0 0 426.425 2.980 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000102879369 557407425 /nfs/dbraw/zinc/40/74/25/557407425.db2.gz NQMVJSIUNZXNNX-NHFXJNLRSA-N 0 0 442.537 2.901 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102935088 557413424 /nfs/dbraw/zinc/41/34/24/557413424.db2.gz DAUHZCHEWLDPLX-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccncc1 ZINC000102930666 557414029 /nfs/dbraw/zinc/41/40/29/557414029.db2.gz HOZDJLGTBDWIEX-YDJIHCHBSA-N 0 0 441.915 2.879 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000103873603 557442155 /nfs/dbraw/zinc/44/21/55/557442155.db2.gz AIWQQJMPGLBHSL-YDJIHCHBSA-N 0 0 427.453 2.868 50 30 IFEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COC ZINC000105004655 557471441 /nfs/dbraw/zinc/47/14/41/557471441.db2.gz GBBYNGDWEGQSHD-GHTZIAJQSA-N 0 0 448.560 2.887 50 30 IFEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12c1ccccc1NC2=O ZINC000002914442 557659034 /nfs/dbraw/zinc/65/90/34/557659034.db2.gz WTEISBJXCYGYQD-VWLOTQADSA-N 0 0 446.459 2.824 50 30 IFEARN N#CCN1c2ccccc2[C@]2(Nc3ccccc3-c3nc(=O)c(-c4ccccc4)nn32)C1=O ZINC000685944023 557839054 /nfs/dbraw/zinc/83/90/54/557839054.db2.gz WRMOJNMFJLDPPO-RUZDIDTESA-N 0 0 432.443 2.969 50 30 IFEARN COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000004142138 560197167 /nfs/dbraw/zinc/19/71/67/560197167.db2.gz SRNHKDNMPLHNHG-OAHLLOKOSA-N 0 0 427.457 2.702 50 30 biogenic,in-vitro IFEARN N#Cc1ccccc1NC(=O)C(=O)NCCc1csc2nc(-c3cccc(F)c3)nn12 ZINC000008609439 562957828 /nfs/dbraw/zinc/95/78/28/562957828.db2.gz HIZPJBYYGBAXNF-UHFFFAOYSA-N 0 0 434.456 2.766 50 30 IFEARN C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)cc1 ZINC000009125021 562967457 /nfs/dbraw/zinc/96/74/57/562967457.db2.gz UTSJZNBJCSHWQK-UHFFFAOYSA-N 0 0 429.450 2.623 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009410122 562970350 /nfs/dbraw/zinc/97/03/50/562970350.db2.gz KTZCDXBHUWAOHZ-PWQQTYEBSA-N 0 0 446.550 2.615 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1 ZINC000009450846 562971369 /nfs/dbraw/zinc/97/13/69/562971369.db2.gz WNIARNRLBVSFSA-NNYKHSJKSA-N 0 0 435.354 2.774 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1 ZINC000009488322 562971870 /nfs/dbraw/zinc/97/18/70/562971870.db2.gz KIDRSQIOMUDHDO-PQKGRCELSA-N 0 0 433.324 2.600 50 30 IFEARN C[C@H](CNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009530021 562973022 /nfs/dbraw/zinc/97/30/22/562973022.db2.gz JLZYPLVYZZMXAJ-ZMYBRWDISA-N 0 0 429.567 2.710 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009579503 562973474 /nfs/dbraw/zinc/97/34/74/562973474.db2.gz ZZFYXUMJVVZPPL-BSJFBBQISA-N 0 0 438.571 2.886 50 30 IFEARN O=C(COC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000009613202 562974229 /nfs/dbraw/zinc/97/42/29/562974229.db2.gz DLIWHWBKKOQBGP-UHFFFAOYSA-N 0 0 429.498 2.733 50 30 IFEARN CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000009631205 562974377 /nfs/dbraw/zinc/97/43/77/562974377.db2.gz YCGVSTPZGMFMTG-UHFFFAOYSA-N 0 0 449.916 2.694 50 30 IFEARN O=C(NCc1ccccc1Cl)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860308 562977508 /nfs/dbraw/zinc/97/75/08/562977508.db2.gz UKLDOBYWYSUMER-DLBZAZTESA-N 0 0 435.958 2.760 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@H]1COc2ccccc2O1 ZINC000013136542 562985092 /nfs/dbraw/zinc/98/50/92/562985092.db2.gz UJUBLRFJLPKXOI-LJQANCHMSA-N 0 0 429.498 2.716 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000015952054 563020299 /nfs/dbraw/zinc/02/02/99/563020299.db2.gz IUSFZFOBVFULRE-ODKNCQNMSA-N 0 0 446.550 2.615 50 30 IFEARN CCOc1ccc(N(C(C)=O)C2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000020060346 563023466 /nfs/dbraw/zinc/02/34/66/563023466.db2.gz NIHCZHIORMNTKG-UHFFFAOYSA-N 0 0 433.508 2.976 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020218891 563024119 /nfs/dbraw/zinc/02/41/19/563024119.db2.gz JVZDXVRMVIVYFQ-VQKOGROQSA-N 0 0 438.480 2.598 50 30 IFEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCCOC ZINC000102892782 568621775 /nfs/dbraw/zinc/62/17/75/568621775.db2.gz ZELCODJKSKUHNV-BOAGOGTPSA-N 0 0 438.480 2.957 50 30 IFEARN COc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c(C(=O)N(C)C)cc1OC ZINC000025221411 568648484 /nfs/dbraw/zinc/64/84/84/568648484.db2.gz JOASBUHMBJUHPD-UHFFFAOYSA-N 0 0 427.505 2.704 50 30 IFEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000001105802 568660637 /nfs/dbraw/zinc/66/06/37/568660637.db2.gz HPGVBDHHICAFBU-GYCJOSAFSA-N 0 0 436.439 2.714 50 30 IFEARN CC(=O)O[C@@H](C)C(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C ZINC000257356306 568731292 /nfs/dbraw/zinc/73/12/92/568731292.db2.gz HHPZZKDXAFJLOH-XSVRVAIESA-N 0 0 434.504 2.609 50 30 IFEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OCC)cc4)nn3c2=O)C1=O ZINC000016805306 568793211 /nfs/dbraw/zinc/79/32/11/568793211.db2.gz OWIXQBICDFOBMO-HNENSFHCSA-N 0 0 430.489 2.667 50 30 IFEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)C1 ZINC000009231924 568818107 /nfs/dbraw/zinc/81/81/07/568818107.db2.gz PPKGGXYIEXTLKG-QGZVFWFLSA-N 0 0 437.496 2.758 50 30 IFEARN C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2sc3c(c2c1=O)CCC3 ZINC000014158965 568825067 /nfs/dbraw/zinc/82/50/67/568825067.db2.gz GXZHVGGGRPQWDH-UHFFFAOYSA-N 0 0 428.539 2.520 50 30 IFEARN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1 ZINC000014255184 568825577 /nfs/dbraw/zinc/82/55/77/568825577.db2.gz NTDXYWDJFOPVLU-GFCCVEGCSA-N 0 0 442.563 2.995 50 30 IFEARN C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1 ZINC000016685345 568830072 /nfs/dbraw/zinc/83/00/72/568830072.db2.gz XCMXKPPIDFJVOY-ZDUSSCGKSA-N 0 0 428.536 2.747 50 30 IFEARN C=CCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC ZINC000016733367 568830280 /nfs/dbraw/zinc/83/02/80/568830280.db2.gz QCVJMCYLSNTKHC-CNJGYECJSA-N 0 0 449.488 2.785 50 30 IFEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(I)cc2)C1=O ZINC000001137642 568833082 /nfs/dbraw/zinc/83/30/82/568833082.db2.gz UQTMEIHDVPPJFL-LJQANCHMSA-N 0 0 431.229 2.732 50 30 IFEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc21 ZINC000001135019 568833319 /nfs/dbraw/zinc/83/33/19/568833319.db2.gz QVNGVAHUWQUZDX-IBGZPJMESA-N 0 0 429.226 2.798 50 30 IFEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000002282936 568834841 /nfs/dbraw/zinc/83/48/41/568834841.db2.gz HCSHJRANYKGVHV-QINSGFPZSA-N 0 0 430.555 2.839 50 30 IFEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCC)c(OC)c2)C(=O)NC1=S ZINC000019877690 568855264 /nfs/dbraw/zinc/85/52/64/568855264.db2.gz OXAWGLGJZMSAHG-XFFZJAGNSA-N 0 0 425.304 2.669 50 30 IFEARN C=CCOc1ccccc1C1C(C(=O)OCCOC)=C(C)NC(C)=C1C(=O)OCCOC ZINC000024116508 568860664 /nfs/dbraw/zinc/86/06/64/568860664.db2.gz BDBWNYZGIAXADF-UHFFFAOYSA-N 0 0 445.512 2.865 50 30 IFEARN CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000118927183 568886338 /nfs/dbraw/zinc/88/63/38/568886338.db2.gz OUCYFHOXWKSTGO-GEFNGBPCSA-N 0 0 448.531 2.857 50 30 IFEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000245247232 568913403 /nfs/dbraw/zinc/91/34/03/568913403.db2.gz SHYFJMRMOTUTMX-OOSNJVJTSA-N 0 0 448.306 2.731 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000245255118 568913668 /nfs/dbraw/zinc/91/36/68/568913668.db2.gz FSNVEWXSIOZVMV-OYFJZMNVSA-N 0 0 444.578 2.794 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000245255948 568913837 /nfs/dbraw/zinc/91/38/37/568913837.db2.gz MXRYBCAFOQBVRU-AMYNTCLZSA-N 0 0 434.514 2.895 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1 ZINC000245328672 568915091 /nfs/dbraw/zinc/91/50/91/568915091.db2.gz WGHIYLJRVSAVDE-AYSBOSTJSA-N 0 0 435.354 2.774 50 30 IFEARN N#Cc1c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCC2 ZINC000001904767 568919504 /nfs/dbraw/zinc/91/95/04/568919504.db2.gz LNTZNMGETRVJBK-UHFFFAOYSA-N 0 0 437.477 2.667 50 30 IFEARN CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3C(=O)C[C@]21C ZINC000253531887 568920256 /nfs/dbraw/zinc/92/02/56/568920256.db2.gz ADKSQQOMYDIKJT-IPMCVVNUSA-N 0 0 442.508 2.907 50 30 IFEARN C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(=O)CC ZINC000036016543 568941974 /nfs/dbraw/zinc/94/19/74/568941974.db2.gz KGMRKUIGAJIJPJ-UHFFFAOYSA-N 0 0 429.565 2.680 50 30 IFEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1 ZINC000170598379 569142268 /nfs/dbraw/zinc/14/22/68/569142268.db2.gz AUPQZLLUGCPFIT-UHFFFAOYSA-N 0 0 441.557 2.700 50 30 IFEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002118244 569182535 /nfs/dbraw/zinc/18/25/35/569182535.db2.gz PETNGUQEINGXJE-KRWDZBQOSA-N 0 0 429.469 2.590 50 30 IFEARN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c(OC)c1 ZINC000252617923 569197861 /nfs/dbraw/zinc/19/78/61/569197861.db2.gz LBJALHUWJAEMLF-UHFFFAOYSA-N 0 0 449.515 2.784 50 30 IFEARN N#CC(=NNc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1 ZINC000252635027 569207866 /nfs/dbraw/zinc/20/78/66/569207866.db2.gz WTKWGCNOQOKCEI-UHFFFAOYSA-N 0 0 427.511 2.657 50 30 IFEARN N#Cc1c(N)n2nc(N)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2nc1-c1cccs1 ZINC000252638690 569208324 /nfs/dbraw/zinc/20/83/24/569208324.db2.gz YEKCVHNNWDYFLC-UHFFFAOYSA-N 0 0 439.486 2.557 50 30 IFEARN COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)cc1 ZINC000252667104 569209689 /nfs/dbraw/zinc/20/96/89/569209689.db2.gz CSGUJPYGJDSPOZ-HSZRJFAPSA-N 0 0 447.560 2.899 50 30 IFEARN Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1 ZINC000027460960 569215006 /nfs/dbraw/zinc/21/50/06/569215006.db2.gz OCMMNCFHXALTDD-HVXMNXMMSA-N 0 0 441.512 2.620 50 30 IFEARN CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000085210718 569258539 /nfs/dbraw/zinc/25/85/39/569258539.db2.gz TZFZVQNBXVBQDC-YTFORWJDSA-N 0 0 436.520 2.643 50 30 IFEARN CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1 ZINC000002318201 569272564 /nfs/dbraw/zinc/27/25/64/569272564.db2.gz KSBWULHFWCEKLI-INIZCTEOSA-N 0 0 425.489 2.859 50 30 IFEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1 ZINC000107291279 569282889 /nfs/dbraw/zinc/28/28/89/569282889.db2.gz NJDWOJNNQXSLMX-UNOBOGTFSA-N 0 0 444.495 2.658 50 30 IFEARN C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253501680 569283391 /nfs/dbraw/zinc/28/33/91/569283391.db2.gz RJAUVGPQRJIERL-BUKQNCPFSA-N 0 0 433.501 2.999 50 30 IFEARN C[C@]12CC[C@H]3[C@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253501682 569283393 /nfs/dbraw/zinc/28/33/93/569283393.db2.gz RJAUVGPQRJIERL-FHPNRFDVSA-N 0 0 433.501 2.999 50 30 IFEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C ZINC000253502211 569283516 /nfs/dbraw/zinc/28/35/16/569283516.db2.gz NTDDKQGHIJOKSN-GMMOQORGSA-N 0 0 444.524 2.699 50 30 IFEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000008705967 569290070 /nfs/dbraw/zinc/29/00/70/569290070.db2.gz BYHJWRPMTOOFIZ-JBVUFVISSA-N 0 0 427.526 2.882 50 30 IFEARN Cc1nn(CC(=N)NOC(=O)c2ccc(F)cc2)c(=O)n1-c1ccc(C(C)(C)C)cc1 ZINC000008887698 569291888 /nfs/dbraw/zinc/29/18/88/569291888.db2.gz VPCIGNGLPLXSRM-UHFFFAOYSA-N 0 0 425.464 2.908 50 30 IFEARN NS(=O)(=O)c1cccc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(F)cc2)c1 ZINC000009090507 569293715 /nfs/dbraw/zinc/29/37/15/569293715.db2.gz CUFMMGMHBSDQDS-UHFFFAOYSA-N 0 0 433.486 2.721 50 30 IFEARN C=CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC ZINC000002417864 569301587 /nfs/dbraw/zinc/30/15/87/569301587.db2.gz HQBJPCRRVZPBPE-STZFKDTASA-N 0 0 447.516 2.532 50 30 IFEARN N#Cc1nc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCOCC1 ZINC000002435149 569303700 /nfs/dbraw/zinc/30/37/00/569303700.db2.gz UTPRSNQUSDJARZ-VBKFSLOCSA-N 0 0 426.523 2.827 50 30 IFEARN Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2c1 ZINC000012995706 569305988 /nfs/dbraw/zinc/30/59/88/569305988.db2.gz YSCZYJSIRWAEEN-UHFFFAOYSA-N 0 0 434.521 2.870 50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000013014675 569306334 /nfs/dbraw/zinc/30/63/34/569306334.db2.gz XDYLXKUFKJNOIH-UHFFFAOYSA-N 0 0 426.542 2.592 50 30 IFEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000013121402 569310916 /nfs/dbraw/zinc/31/09/16/569310916.db2.gz APDMYDZABOBNPI-KRWDZBQOSA-N 0 0 437.529 2.862 50 30 IFEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(N)c(C#N)cc1C#N)CCC2 ZINC000018240962 569316239 /nfs/dbraw/zinc/31/62/39/569316239.db2.gz NVHGOEJCAIURQU-UHFFFAOYSA-N 0 0 427.511 2.865 50 30 IFEARN Cc1nnnn1-c1cccc(NC(=O)N2CCOC[C@@H]2c2nc(-c3cccs3)no2)c1 ZINC000328596677 569317983 /nfs/dbraw/zinc/31/79/83/569317983.db2.gz ONLWOFQUSZOJMO-OAHLLOKOSA-N 0 0 438.473 2.701 50 30 IFEARN Cc1nnnn1-c1cccc(NC(=O)N2CCOC[C@H]2c2nc(-c3cccs3)no2)c1 ZINC000328596676 569317992 /nfs/dbraw/zinc/31/79/92/569317992.db2.gz ONLWOFQUSZOJMO-HNNXBMFYSA-N 0 0 438.473 2.701 50 30 IFEARN C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)C(=O)N2Cc3ccccc3N(C)C[C@H]2C)cc1 ZINC000328596565 569317993 /nfs/dbraw/zinc/31/79/93/569317993.db2.gz CZUIDASNWVXXRF-CVEARBPZSA-N 0 0 440.525 2.827 50 30 IFEARN COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)c1 ZINC000020135780 569335665 /nfs/dbraw/zinc/33/56/65/569335665.db2.gz VTDMOENXZANMJZ-HNNXBMFYSA-N 0 0 443.456 2.651 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309670 569359742 /nfs/dbraw/zinc/35/97/42/569359742.db2.gz WSGWRGPPXQQXAW-FQEVSTJZSA-N 0 0 426.469 2.549 50 30 IFEARN N#Cc1cc2c(N)ncnc2nc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020366498 569362163 /nfs/dbraw/zinc/36/21/63/569362163.db2.gz WCBZOHAERYVXSL-UHFFFAOYSA-N 0 0 434.813 2.872 50 30 IFEARN CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000096113552 569382521 /nfs/dbraw/zinc/38/25/21/569382521.db2.gz SHENECVDVUHQOP-TVQDMORBSA-N 0 0 443.540 2.792 50 30 IFEARN Cc1oc(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N1CCCC1 ZINC000096397158 569399481 /nfs/dbraw/zinc/39/94/81/569399481.db2.gz MNDSEFMZFXLJKE-UHFFFAOYSA-N 0 0 428.514 2.659 50 30 IFEARN COC(=O)C1=C(C(=O)OC)[C@@](C)(C(=O)OC)C(=C(c2ccccc2)c2ccccc2)C1=O ZINC000096592482 569401949 /nfs/dbraw/zinc/40/19/49/569401949.db2.gz NAUYJYJVLQTYAR-VWLOTQADSA-N 0 0 434.444 2.893 50 30 IFEARN N#Cc1ccccc1Cn1c2ccsc2c(=O)n(CCCC(=O)NCc2ccco2)c1=O ZINC000002498307 569405660 /nfs/dbraw/zinc/40/56/60/569405660.db2.gz XDOHEDZCUIJAEG-UHFFFAOYSA-N 0 0 448.504 2.834 50 30 IFEARN C=CCn1c(=O)c2cc3c(cc2nc1N1CCN(C(=O)Nc2ccccc2)CC1)OCCO3 ZINC000028556024 569412263 /nfs/dbraw/zinc/41/22/63/569412263.db2.gz AUEJYPFVTVOXGX-UHFFFAOYSA-N 0 0 447.495 2.708 50 30 IFEARN COc1cc(OC)c(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1Cl ZINC000028972345 569423919 /nfs/dbraw/zinc/42/39/19/569423919.db2.gz PVYAVPQUJHBMMD-UHFFFAOYSA-N 0 0 428.920 2.985 50 30 IFEARN N#CCSc1nc2ccsc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2 ZINC000002925387 569425634 /nfs/dbraw/zinc/42/56/34/569425634.db2.gz ZVVOWZJMHOFTLQ-UHFFFAOYSA-N 0 0 442.522 2.899 50 30 IFEARN CCNc1nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2c(NCC)n1 ZINC000003221283 569441989 /nfs/dbraw/zinc/44/19/89/569441989.db2.gz SSBHCIQSTIRHEZ-UHFFFAOYSA-N 0 0 431.913 2.639 50 30 IFEARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1C ZINC000003283955 569444038 /nfs/dbraw/zinc/44/40/38/569444038.db2.gz QDLXXWLXKMFQCU-UHFFFAOYSA-N 0 0 443.525 2.739 50 30 IFEARN CCOC(=O)c1c(C)oc(NC(=O)COC(=O)COc2ccc3c(c2)CCC3)c1C#N ZINC000003356522 569447672 /nfs/dbraw/zinc/44/76/72/569447672.db2.gz NRDJAOYMMQTGCN-UHFFFAOYSA-N 0 0 426.425 2.686 50 30 IFEARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000003441910 569451289 /nfs/dbraw/zinc/45/12/89/569451289.db2.gz VUKANVQIAAAHSB-OAHLLOKOSA-N 0 0 435.889 2.838 50 30 IFEARN CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000058279568 569452188 /nfs/dbraw/zinc/45/21/88/569452188.db2.gz BEUMNNPTEZSGRA-UHFFFAOYSA-N 0 0 439.969 2.870 50 30 IFEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ncccn3)CC2)c1 ZINC000015786633 569456071 /nfs/dbraw/zinc/45/60/71/569456071.db2.gz FZTZARNOQBFWHI-UHFFFAOYSA-N 0 0 446.511 2.974 50 30 IFEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000031942808 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COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)NC4(C#N)CCCCC4)C3=O)ccc2c1 ZINC000009112525 569502443 /nfs/dbraw/zinc/50/24/43/569502443.db2.gz ODHVDTWFNMCQBP-HSZRJFAPSA-N 0 0 434.496 2.958 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009130728 569506107 /nfs/dbraw/zinc/50/61/07/569506107.db2.gz WOQMVGKRRMNXGZ-WBVHZDCISA-N 0 0 432.885 2.500 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)cc1 ZINC000009215858 569512027 /nfs/dbraw/zinc/51/20/27/569512027.db2.gz UDAZXGJPGVCLFS-SZXQPVLSSA-N 0 0 427.464 2.989 50 30 IFEARN C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)NCC(=O)Nc2cccc(C)c2C)c1 ZINC000009221378 569512612 /nfs/dbraw/zinc/51/26/12/569512612.db2.gz ZLXLZQSRQFVVDW-UHFFFAOYSA-N 0 0 429.542 2.738 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009222382 569512753 /nfs/dbraw/zinc/51/27/53/569512753.db2.gz DQQYZVHELQARKN-LHLOQNFPSA-N 0 0 442.435 2.889 50 30 IFEARN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccco1 ZINC000009281421 569518626 /nfs/dbraw/zinc/51/86/26/569518626.db2.gz BFJSSISVGWGVEQ-UHFFFAOYSA-N 0 0 431.452 2.590 50 30 IFEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(OC)c1 ZINC000009348026 569524371 /nfs/dbraw/zinc/52/43/71/569524371.db2.gz XQGJLNNURQXTPZ-FMBJTNBESA-N 0 0 426.560 2.741 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(F)cc1 ZINC000009375053 569527180 /nfs/dbraw/zinc/52/71/80/569527180.db2.gz DSYUUQGXLGSBKQ-MRJHHRETSA-N 0 0 440.471 2.675 50 30 IFEARN COc1ccccc1NC(=O)CN1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000009409781 569531135 /nfs/dbraw/zinc/53/11/35/569531135.db2.gz DPGRVGDKTPBSOT-UHFFFAOYSA-N 0 0 449.555 2.882 50 30 IFEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000009446816 569535966 /nfs/dbraw/zinc/53/59/66/569535966.db2.gz DBVXCUSQQOMQBN-RXUIDFICSA-N 0 0 428.579 2.959 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009447085 569535982 /nfs/dbraw/zinc/53/59/82/569535982.db2.gz KYCPVKOQYVEDRL-UILQQNGXSA-N 0 0 440.468 2.948 50 30 IFEARN N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]42)cc1 ZINC000009446947 569536012 /nfs/dbraw/zinc/53/60/12/569536012.db2.gz OXMALJFKMBLJNX-LLPMHQGWSA-N 0 0 427.460 2.759 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448766 569536095 /nfs/dbraw/zinc/53/60/95/569536095.db2.gz YMKSPBJHXBDBJS-ZPTLURPKSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448715 569536100 /nfs/dbraw/zinc/53/61/00/569536100.db2.gz XHLAPHOKSAZYHF-NPWLIUPYSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448762 569536124 /nfs/dbraw/zinc/53/61/24/569536124.db2.gz YMKSPBJHXBDBJS-DQBSXFRDSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448771 569536131 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COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000008424335 556167913 /nfs/dbraw/zinc/16/79/13/556167913.db2.gz JQCFQCJNEPGOPV-XOYGFPHKSA-N 0 0 447.560 2.899 50 30 IFEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008437176 556173645 /nfs/dbraw/zinc/17/36/45/556173645.db2.gz VBYTVTLAWZUIAW-QFIPXVFZSA-N 0 0 436.508 2.996 50 30 IFEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000008739882 556206106 /nfs/dbraw/zinc/20/61/06/556206106.db2.gz FRCMWYDLQCAIOM-BHGWPJFGSA-N 0 0 440.866 2.721 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1 ZINC000008767444 556212639 /nfs/dbraw/zinc/21/26/39/556212639.db2.gz QAXHDOZQAHCEJR-JOCHJYFZSA-N 0 0 449.507 2.557 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)s1 ZINC000008767527 556212708 /nfs/dbraw/zinc/21/27/08/556212708.db2.gz MFGHZVAFJOQTRU-GOSISDBHSA-N 0 0 445.516 2.810 50 30 IFEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000008858474 556227777 /nfs/dbraw/zinc/22/77/77/556227777.db2.gz YZORMUALSPVQFU-OAQYLSRUSA-N 0 0 440.496 2.979 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009124156 556248285 /nfs/dbraw/zinc/24/82/85/556248285.db2.gz OJYQAPCEUDEEEE-LJQANCHMSA-N 0 0 427.453 2.937 50 30 IFEARN Cc1noc(N)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1 ZINC000032778473 556351485 /nfs/dbraw/zinc/35/14/85/556351485.db2.gz OGLXWPRBODYOCO-UHFFFAOYSA-N 0 0 425.420 2.838 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000011913770 556376268 /nfs/dbraw/zinc/37/62/68/556376268.db2.gz VLQVCYPWTCDADF-KXBFYZLASA-N 0 0 429.469 2.900 50 30 IFEARN COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OC(=O)c3ccco3)cc2)c1 ZINC000032575720 556381519 /nfs/dbraw/zinc/38/15/19/556381519.db2.gz PYOIHDCMFKOCHJ-BKUYFWCQSA-N 0 0 430.438 2.828 50 30 IFEARN N#CCSc1ccccc1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000032638751 556411971 /nfs/dbraw/zinc/41/19/71/556411971.db2.gz CGIDLHVDACNQOS-HUUCEWRRSA-N 0 0 427.482 2.775 50 30 IFEARN CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)CC1 ZINC000032850661 556435806 /nfs/dbraw/zinc/43/58/06/556435806.db2.gz CBKITDIRNDHUNS-CYBMUJFWSA-N 0 0 445.541 2.900 50 30 IFEARN O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000011036664 556461721 /nfs/dbraw/zinc/46/17/21/556461721.db2.gz QWWVTLHBIDZVQH-UHFFFAOYSA-N 0 0 446.485 2.863 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000015109287 556504486 /nfs/dbraw/zinc/50/44/86/556504486.db2.gz WOIZDJVGDMMTFU-LJQANCHMSA-N 0 0 425.437 2.707 50 30 IFEARN COc1cc(/C=C2/S/C(=N\S(=O)(=O)c3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC ZINC000015659739 556541564 /nfs/dbraw/zinc/54/15/64/556541564.db2.gz DXPFGKPJCBOMGO-CXUHLZMHSA-N 0 0 449.466 2.561 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 ZINC000033834401 556568812 /nfs/dbraw/zinc/56/88/12/556568812.db2.gz BUWLAXHFOIPNJY-YHBQJITHSA-N 0 0 443.496 2.585 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000015952775 556569084 /nfs/dbraw/zinc/56/90/84/556569084.db2.gz JHKUIAYEGGBCEF-CRAIPNDOSA-N 0 0 447.896 2.811 50 30 IFEARN CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 ZINC000032909531 556573825 /nfs/dbraw/zinc/57/38/25/556573825.db2.gz VYGBVOCDHXUEAD-GOSISDBHSA-N 0 0 439.556 2.982 50 30 IFEARN N#CCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(N)=O ZINC000016382474 556603900 /nfs/dbraw/zinc/60/39/00/556603900.db2.gz QPRDIWURQHRHOG-KRWDZBQOSA-N 0 0 443.326 2.767 50 30 IFEARN COC(=O)C(C(C)=O)=C1C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O ZINC000100563019 556620463 /nfs/dbraw/zinc/62/04/63/556620463.db2.gz FZLHLVFJKMISJL-PAYQVUOSSA-N 0 0 425.462 2.674 50 30 IFEARN COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000016667304 556621601 /nfs/dbraw/zinc/62/16/01/556621601.db2.gz GPZOSOOKYCEUKD-QQZPLFJDSA-N 0 0 441.469 2.917 50 30 IFEARN CC1(C)Cc2c(C#N)c(NC(=O)CN3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)sc2CO1 ZINC000100574912 556622853 /nfs/dbraw/zinc/62/28/53/556622853.db2.gz JQPIOQYTTALCMG-RYUDHWBXSA-N 0 0 433.917 2.927 50 30 IFEARN N#Cc1cccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(F)cc32)c1 ZINC000032926513 556655442 /nfs/dbraw/zinc/65/54/42/556655442.db2.gz JFAFYHPGCMAFFZ-UHFFFAOYSA-N 0 0 425.441 2.551 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011851607 556661435 /nfs/dbraw/zinc/66/14/35/556661435.db2.gz JIXIBVQPBVIOIK-SLNYWTKHSA-N 0 0 447.538 2.733 50 30 IFEARN C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)Cc1noc(-c2ccccc2Cl)n1 ZINC000225685182 556682665 /nfs/dbraw/zinc/68/26/65/556682665.db2.gz UAEJQOYEBBGHEK-UHFFFAOYSA-N 0 0 443.876 2.598 50 30 IFEARN CCOC(=O)c1sc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)cc1C ZINC000060346508 556716337 /nfs/dbraw/zinc/71/63/37/556716337.db2.gz PEIXIFKDQNCUAE-NRFANRHFSA-N 0 0 440.481 2.511 50 30 IFEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000013729418 556721447 /nfs/dbraw/zinc/72/14/47/556721447.db2.gz WNSSWFCQPRVXDO-LJQANCHMSA-N 0 0 444.919 2.590 50 30 IFEARN C/C=C/Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002305938 556760322 /nfs/dbraw/zinc/76/03/22/556760322.db2.gz GQDDPRNSWSTIRY-TUJMHWHJSA-N 0 0 443.305 2.833 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019638195 556836216 /nfs/dbraw/zinc/83/62/16/556836216.db2.gz FWSHVILWFZJKJE-UOXRKKOCSA-N 0 0 443.496 2.880 50 30 IFEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1 ZINC000020166814 556993964 /nfs/dbraw/zinc/99/39/64/556993964.db2.gz AFQCJLDEGWNMLX-QFIPXVFZSA-N 0 0 435.524 2.999 50 30 IFEARN Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c(C)c1C ZINC000023078195 556995990 /nfs/dbraw/zinc/99/59/90/556995990.db2.gz BHJGGLFYOCXYHM-UHFFFAOYSA-N 0 0 444.582 2.504 50 30 IFEARN CC(=O)Nc1cccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1 ZINC000020310181 557007179 /nfs/dbraw/zinc/00/71/79/557007179.db2.gz RAVYZXNVBKJCAP-HXUWFJFHSA-N 0 0 426.517 2.651 50 30 IFEARN O=C(N=C(NCc1ccccn1)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 ZINC000046126669 557038430 /nfs/dbraw/zinc/03/84/30/557038430.db2.gz WHWIVNMVNWVQEP-UHFFFAOYSA-N 0 0 432.436 2.980 50 30 IFEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)cc1OC ZINC000046133788 557040468 /nfs/dbraw/zinc/04/04/68/557040468.db2.gz SYKBXWKMHCCXHI-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2)c1 ZINC000046134123 557040735 /nfs/dbraw/zinc/04/07/35/557040735.db2.gz LNCMPQJBLHRMGD-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)cc(C)c2)cc1OC ZINC000046134535 557041194 /nfs/dbraw/zinc/04/11/94/557041194.db2.gz BCECFDVNARVAMK-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN C=CCn1c2ccccc2n(CCC(=O)NCCc2c[nH]c3ccc(C)cc23)c(=O)c1=O ZINC000033272466 557050033 /nfs/dbraw/zinc/05/00/33/557050033.db2.gz HDXBVLQMFVQNSM-UHFFFAOYSA-N 0 0 430.508 2.888 50 30 IFEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc1 ZINC000024634877 557077786 /nfs/dbraw/zinc/07/77/86/557077786.db2.gz BBTGLNPUVIEDON-UHFFFAOYSA-N 0 0 439.541 2.593 50 30 IFEARN CCc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000023908256 557124753 /nfs/dbraw/zinc/12/47/53/557124753.db2.gz CIEQVUOXGJTMCC-UHFFFAOYSA-N 0 0 425.514 2.708 50 30 IFEARN COc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000016957098 557158865 /nfs/dbraw/zinc/15/88/65/557158865.db2.gz SCBDTYDNKBMPHX-DAFNUICNSA-N 0 0 432.480 2.875 50 30 IFEARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000024831367 557165360 /nfs/dbraw/zinc/16/53/60/557165360.db2.gz GKPOHWPSKVOMCO-UHFFFAOYSA-N 0 0 435.527 2.673 50 30 IFEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100875916 557197266 /nfs/dbraw/zinc/19/72/66/557197266.db2.gz PMRPKDDPOKTHJM-DQRAZIAOSA-N 0 0 443.550 2.726 50 30 IFEARN Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2cccc([N+](=O)[O-])c2)n(C)c1=O ZINC000100990012 557210243 /nfs/dbraw/zinc/21/02/43/557210243.db2.gz NEXCLBLFUDHTIP-KEBDBYFISA-N 0 0 431.861 2.942 50 30 IFEARN Cc1ccc(S(=O)(=O)O[C@H]2OC(C)(C)O[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100140529 557242323 /nfs/dbraw/zinc/24/23/23/557242323.db2.gz MCKDCHIKVUQUBH-QZTJIDSGSA-N 0 0 442.511 2.849 50 30 IFEARN COc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1O ZINC000018200537 557248930 /nfs/dbraw/zinc/24/89/30/557248930.db2.gz XKFCQPIDEJKFGJ-PIGZYNQJSA-N 0 0 437.477 2.797 50 30 IFEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCc2nc(C)no2)C[C@H]1C ZINC000604405847 557249548 /nfs/dbraw/zinc/24/95/48/557249548.db2.gz SJIRHLCAUCAPTN-UZJPJQLHSA-N 0 0 447.875 2.688 50 30 IFEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(O)cc3)C2)cc1OC ZINC000018199280 557251200 /nfs/dbraw/zinc/25/12/00/557251200.db2.gz XNEKQCKLGDODAQ-SZNDQCEHSA-N 0 0 433.468 2.999 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000101300127 557270800 /nfs/dbraw/zinc/27/08/00/557270800.db2.gz SRXUFPVRMLGELQ-SBONIWPVSA-N 0 0 443.594 2.905 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299867 557270828 /nfs/dbraw/zinc/27/08/28/557270828.db2.gz AVBSOGSGJRMHHK-NJOYMBDGSA-N 0 0 429.567 2.597 50 30 IFEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305032 557271395 /nfs/dbraw/zinc/27/13/95/557271395.db2.gz MIIRLCWGZCGXFZ-CQOSDQHZSA-N 0 0 432.523 2.727 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1 ZINC000101305962 557271501 /nfs/dbraw/zinc/27/15/01/557271501.db2.gz AEOHWAMJNNNITR-SCQYRGFBSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315392 557272806 /nfs/dbraw/zinc/27/28/06/557272806.db2.gz NWFKIRPBGAVVHL-RRQHQGNBSA-N 0 0 448.541 2.544 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318781 557272860 /nfs/dbraw/zinc/27/28/60/557272860.db2.gz NTLHBBKKVOGTTP-UGJKGHESSA-N 0 0 434.514 2.678 50 30 IFEARN N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCc2ccccc2)cn(C2CC2)c1=O ZINC000014201423 557316538 /nfs/dbraw/zinc/31/65/38/557316538.db2.gz RGBBOGVCWSPCOQ-UHFFFAOYSA-N 0 0 427.460 2.981 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102433558 557322589 /nfs/dbraw/zinc/32/25/89/557322589.db2.gz GXDOVMPTOGCAGX-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)s1 ZINC000102492264 557335414 /nfs/dbraw/zinc/33/54/14/557335414.db2.gz OMUVVLALXFAUSP-UYTDBDHRSA-N 0 0 433.555 2.575 50 30 IFEARN CCc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102547903 557349044 /nfs/dbraw/zinc/34/90/44/557349044.db2.gz IZZXBESHWKAXOU-YDJIHCHBSA-N 0 0 440.452 2.588 50 30 IFEARN COc1ccccc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000102633073 557360381 /nfs/dbraw/zinc/36/03/81/557360381.db2.gz ZJXXGSYSKFICNW-FQEVSTJZSA-N 0 0 438.528 2.972 50 30 IFEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000102608053 557360596 /nfs/dbraw/zinc/36/05/96/557360596.db2.gz VKHGOEVXKRBPPJ-YBTPXPDKSA-N 0 0 436.555 2.640 50 30 IFEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000102608056 557360645 /nfs/dbraw/zinc/36/06/45/557360645.db2.gz VKHGOEVXKRBPPJ-MSBDTBHYSA-N 0 0 436.555 2.640 50 30 IFEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000102675143 557363194 /nfs/dbraw/zinc/36/31/94/557363194.db2.gz VKHGOEVXKRBPPJ-FXENKHCOSA-N 0 0 436.555 2.640 50 30 IFEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000102675146 557363244 /nfs/dbraw/zinc/36/32/44/557363244.db2.gz VKHGOEVXKRBPPJ-VGHMCYQWSA-N 0 0 436.555 2.640 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102714046 557374539 /nfs/dbraw/zinc/37/45/39/557374539.db2.gz XGZYLUHRNLPVPC-NHFXJNLRSA-N 0 0 427.453 2.786 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000102714049 557374558 /nfs/dbraw/zinc/37/45/58/557374558.db2.gz XGZYLUHRNLPVPC-YDJIHCHBSA-N 0 0 427.453 2.786 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1F ZINC000102743582 557376608 /nfs/dbraw/zinc/37/66/08/557376608.db2.gz QNIYLFJEXCUPHY-YDJIHCHBSA-N 0 0 436.443 2.938 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102740556 557380930 /nfs/dbraw/zinc/38/09/30/557380930.db2.gz FZTYYTQAOWDVKC-YDJIHCHBSA-N 0 0 437.475 2.885 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102751952 557383064 /nfs/dbraw/zinc/38/30/64/557383064.db2.gz KZBDPXOJPBPKGK-MRJHHRETSA-N 0 0 449.511 2.754 50 30 IFEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 ZINC000102884412 557409078 /nfs/dbraw/zinc/40/90/78/557409078.db2.gz WECVGJBDRCMEMY-JBCNATCCSA-N 0 0 439.464 2.925 50 30 IFEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000102926629 557410121 /nfs/dbraw/zinc/41/01/21/557410121.db2.gz DCTXSQSTWIHONA-MRJHHRETSA-N 0 0 440.496 2.822 50 30 IFEARN N#CC1(NC(=O)c2ccc(S(=O)(=O)N3CCC(c4ncc[nH]4)CC3)cc2)CCCC1 ZINC000408520910 557413255 /nfs/dbraw/zinc/41/32/55/557413255.db2.gz AVIFLOOXBITRAR-UHFFFAOYSA-N 0 0 427.530 2.544 50 30 IFEARN N#CC1(NC(=O)c2cccc(S(=O)(=O)N3CCC(c4ncc[nH]4)CC3)c2)CCCC1 ZINC000408525083 557413813 /nfs/dbraw/zinc/41/38/13/557413813.db2.gz KFEXWSQCBAHTDD-UHFFFAOYSA-N 0 0 427.530 2.544 50 30 IFEARN COc1cc(OC)cc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1 ZINC000103730718 557440944 /nfs/dbraw/zinc/44/09/44/557440944.db2.gz LMEHRGKQSMYIHO-JDGZLABWSA-N 0 0 432.523 2.619 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000105347740 557495762 /nfs/dbraw/zinc/49/57/62/557495762.db2.gz JOUVMXMFQXLNKZ-ZQAWSGIMSA-N 0 0 446.550 2.764 50 30 IFEARN C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1-c1cc2cccc(OC)c2o1 ZINC000019852379 557509263 /nfs/dbraw/zinc/50/92/63/557509263.db2.gz JDYBGJPEBJWKBM-UHFFFAOYSA-N 0 0 427.530 2.752 50 30 IFEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCC3CC3)[C@@H]2C1 ZINC000106606217 557530387 /nfs/dbraw/zinc/53/03/87/557530387.db2.gz KXKLZOBDKYDWMI-OFNKIYASSA-N 0 0 431.496 2.860 50 30 IFEARN CN1OC[C@H](S(=O)(=O)NCc2cccc(C(F)(F)F)c2)[C@H]1c1ccc(C#N)cc1 ZINC000106681739 557531385 /nfs/dbraw/zinc/53/13/85/557531385.db2.gz GMOORMUSKDBYDI-ZWKOTPCHSA-N 0 0 425.432 2.983 50 30 IFEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cc(OC)ccc1OC ZINC000044973987 557541990 /nfs/dbraw/zinc/54/19/90/557541990.db2.gz DELAUKJCCYVECW-KRWDZBQOSA-N 0 0 425.485 2.774 50 30 IFEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)cc1 ZINC000012421133 557837704 /nfs/dbraw/zinc/83/77/04/557837704.db2.gz NFTRDAVYFJTRGN-UHFFFAOYSA-N 0 0 440.481 2.986 50 30 IFEARN N#Cc1ccccc1Cn1cnc2c1c(=O)n(C[C@H]1CCCO1)c(=O)n2-c1ccc(F)cc1 ZINC000034694469 557848804 /nfs/dbraw/zinc/84/88/04/557848804.db2.gz UEZPYOJYCGMQDW-HXUWFJFHSA-N 0 0 445.454 2.587 50 30 IFEARN COc1cccc(-n2c3ncn(Cc4ccccc4C#N)c3c(=O)n(CC(C)C)c2=O)c1 ZINC000034694288 557848823 /nfs/dbraw/zinc/84/88/23/557848823.db2.gz QXOIXSRPCKXULM-UHFFFAOYSA-N 0 0 429.480 2.933 50 30 IFEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCC(=O)NC1CCCCCC1 ZINC000018760060 557856718 /nfs/dbraw/zinc/85/67/18/557856718.db2.gz LERLTJYSJNFMST-XMMPIXPASA-N 0 0 439.512 2.534 50 30 IFEARN Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)=C2N)cc1 ZINC000003211922 562932769 /nfs/dbraw/zinc/93/27/69/562932769.db2.gz OOCRHFJAWVGNSW-UHFFFAOYSA-N 0 0 435.465 2.884 50 30 IFEARN COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1 ZINC000003300897 562933928 /nfs/dbraw/zinc/93/39/28/562933928.db2.gz CGRHCGBOOUYBBI-UHFFFAOYSA-N 0 0 429.498 2.759 50 30 IFEARN CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C ZINC000004212809 562942698 /nfs/dbraw/zinc/94/26/98/562942698.db2.gz FBHSPRKOSMHSIF-GRMWVWQJSA-N 0 0 441.524 2.563 50 30 fda IFEARN Cn1c2nc(N=NC3CCCc4ccccc43)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000008682621 562961788 /nfs/dbraw/zinc/96/17/88/562961788.db2.gz DPQZJHQLTOUGPF-ZXVVBBHZSA-N 0 0 446.486 2.774 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009186960 562968035 /nfs/dbraw/zinc/96/80/35/562968035.db2.gz LMKWQTYCBJLRIX-JGNZBCPXSA-N 0 0 444.578 2.925 50 30 IFEARN COc1ccccc1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009453300 562971382 /nfs/dbraw/zinc/97/13/82/562971382.db2.gz MNYIMFIXJMNPHN-AEPNEWLMSA-N 0 0 430.551 2.929 50 30 IFEARN COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009487143 562971827 /nfs/dbraw/zinc/97/18/27/562971827.db2.gz QRDZHQQUWCPLNL-AZVBUTLLSA-N 0 0 446.550 2.764 50 30 IFEARN CCc1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860517 562977573 /nfs/dbraw/zinc/97/75/73/562977573.db2.gz HZBLWNHZIWEGTI-MOPGFXCFSA-N 0 0 429.567 2.920 50 30 IFEARN CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000254045588 568644382 /nfs/dbraw/zinc/64/43/82/568644382.db2.gz MGGJLUDZHXFKCV-IUCBARGOSA-N 0 0 434.529 2.962 50 30 IFEARN COc1ccc([N+](=O)[O-])cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025162417 568645353 /nfs/dbraw/zinc/64/53/53/568645353.db2.gz UTBCWSJNPDLYKF-UHFFFAOYSA-N 0 0 438.419 2.745 50 30 IFEARN COc1ccc(CC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(OC)c1 ZINC000025162159 568646982 /nfs/dbraw/zinc/64/69/82/568646982.db2.gz ORHQEEMXWKPRPH-UHFFFAOYSA-N 0 0 437.475 2.774 50 30 IFEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)CCn1c2ccccc2oc1=O ZINC000025162312 568647020 /nfs/dbraw/zinc/64/70/20/568647020.db2.gz FIYUTPFUUCFAKQ-UHFFFAOYSA-N 0 0 448.458 2.512 50 30 IFEARN N#Cc1ccc(OCc2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2)cc1 ZINC000000976877 568648025 /nfs/dbraw/zinc/64/80/25/568648025.db2.gz IABNHFOIEHJAOH-UHFFFAOYSA-N 0 0 435.509 2.669 50 30 IFEARN CC(C)C[C@H](C(=O)OCC(=O)Nc1sccc1C#N)N1C(=O)c2ccccc2C1=O ZINC000025390719 568656264 /nfs/dbraw/zinc/65/62/64/568656264.db2.gz JDVJVJBWSFECJW-MRXNPFEDSA-N 0 0 425.466 2.812 50 30 IFEARN COC(=O)c1ccc(N2c3nc(N)c4c(N)nc(N(C)C(C)C)c(C#N)c4c3CC2=O)cc1 ZINC000025463630 568660332 /nfs/dbraw/zinc/66/03/32/568660332.db2.gz HZHVFACRVOHQDV-UHFFFAOYSA-N 0 0 445.483 2.518 50 30 IFEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000001105804 568660476 /nfs/dbraw/zinc/66/04/76/568660476.db2.gz HPGVBDHHICAFBU-FYSMJZIKSA-N 0 0 436.439 2.714 50 30 IFEARN N#Cc1ccc(COC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000003260758 568744300 /nfs/dbraw/zinc/74/43/00/568744300.db2.gz OLQXCVSOWPDLIO-QGZVFWFLSA-N 0 0 442.522 2.850 50 30 IFEARN O=C(N=C1C=CC(C(=O)Nc2nc3ccccc3s2)=CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334157975 568750947 /nfs/dbraw/zinc/75/09/47/568750947.db2.gz DCENNZSWFYRMEG-CQSZACIVSA-N 0 0 430.511 2.942 50 30 IFEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000003636378 568752067 /nfs/dbraw/zinc/75/20/67/568752067.db2.gz PTVKZFJGQGPUGM-LJQANCHMSA-N 0 0 430.482 3.000 50 30 IFEARN CCN(CC)C(=O)CCN(/N=C/c1ccc(OC)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000003671023 568754103 /nfs/dbraw/zinc/75/41/03/568754103.db2.gz CWAMEOUKENTTDE-XQNSMLJCSA-N 0 0 442.541 2.739 50 30 IFEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2c(C)nn(C)c2C)C(F)(F)F)cc1 ZINC000084011938 568789853 /nfs/dbraw/zinc/78/98/53/568789853.db2.gz LDNJOWCNPFHWHC-INIZCTEOSA-N 0 0 430.452 2.535 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1 ZINC000015613243 568799608 /nfs/dbraw/zinc/79/96/08/568799608.db2.gz PKXKBZWWDPKIQK-UHFFFAOYSA-N 0 0 449.536 2.842 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S ZINC000008779040 568816019 /nfs/dbraw/zinc/81/60/19/568816019.db2.gz KXRKXTBCIBJDFY-HNDQUVLASA-N 0 0 442.566 2.981 50 30 IFEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 ZINC000010058888 568819662 /nfs/dbraw/zinc/81/96/62/568819662.db2.gz GYIWEIGQMMHOFK-OAQYLSRUSA-N 0 0 442.265 2.661 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(N[C@H](CC)CO)nc3c(C)cccn3c2=O)SC1=S ZINC000001480725 568824296 /nfs/dbraw/zinc/82/42/96/568824296.db2.gz PRCXVXJOKMODHF-NWFCWYBLSA-N 0 0 430.555 2.573 50 30 IFEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000016732047 568830213 /nfs/dbraw/zinc/83/02/13/568830213.db2.gz KAAMLGIDDFLGRS-KWZJRMENSA-N 0 0 442.566 2.981 50 30 IFEARN C=CCn1c(SC(=C(C)O)C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N ZINC000001034601 568832667 /nfs/dbraw/zinc/83/26/67/568832667.db2.gz JEMNUJQURGNTGP-MRXNPFEDSA-N 0 0 426.502 2.512 50 30 IFEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2cc(Br)ccc21 ZINC000001065065 568832994 /nfs/dbraw/zinc/83/29/94/568832994.db2.gz GYIWEIGQMMHOFK-NRFANRHFSA-N 0 0 442.265 2.661 50 30 IFEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)c1 ZINC000015786632 568836299 /nfs/dbraw/zinc/83/62/99/568836299.db2.gz SZEFKMIACCGKIQ-UHFFFAOYSA-N 0 0 449.555 2.593 50 30 IFEARN CCO[C@@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 ZINC000004531081 568841741 /nfs/dbraw/zinc/84/17/41/568841741.db2.gz VJNPFHBGYKJSRT-AISVETHESA-N 0 0 425.547 2.718 50 30 IFEARN COc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)c(F)c1 ZINC000020350849 568855934 /nfs/dbraw/zinc/85/59/34/568855934.db2.gz KUKBPMGSSIBCHK-QHCPKHFHSA-N 0 0 426.532 2.637 50 30 IFEARN C=CCn1cnnc1SCC1=C(C(=O)OC)[C@@H](c2ccccc2)NC(=O)N1C1CC1 ZINC000025460470 568861911 /nfs/dbraw/zinc/86/19/11/568861911.db2.gz CVIJWOBDMUOBCT-GOSISDBHSA-N 0 0 425.514 2.912 50 30 IFEARN C=CCn1c2ccccc2n(CN2CCN(CC(=O)Nc3cc(C)on3)CC2)c1=S ZINC000026553927 568862772 /nfs/dbraw/zinc/86/27/72/568862772.db2.gz AUJSTZBLQWVRGV-UHFFFAOYSA-N 0 0 426.546 2.869 50 30 IFEARN C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1O ZINC000006181227 568868055 /nfs/dbraw/zinc/86/80/55/568868055.db2.gz XQOYHPASOPDJED-UHFFFAOYSA-N 0 0 431.901 2.922 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1 ZINC000009580911 568884158 /nfs/dbraw/zinc/88/41/58/568884158.db2.gz AEOHWAMJNNNITR-BZHIBMDNSA-N 0 0 434.514 2.678 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000245256385 568913964 /nfs/dbraw/zinc/91/39/64/568913964.db2.gz PYRYQNICPQAOSV-VIVFDGCKSA-N 0 0 434.514 2.895 50 30 IFEARN C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1O ZINC000089420763 568924301 /nfs/dbraw/zinc/92/43/01/568924301.db2.gz ZFQKDBYOMHKZPP-UHFFFAOYSA-N 0 0 447.513 2.544 50 30 IFEARN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000169678407 568990549 /nfs/dbraw/zinc/99/05/49/568990549.db2.gz OZTBLHYWLHGISL-IRLDBZIGSA-N 0 0 444.478 2.979 50 30 IFEARN COc1ccc(CN2C=C(C(=O)OCc3cccc(C#N)c3)C(C)=NS2(=O)=O)cc1 ZINC000169755773 569093620 /nfs/dbraw/zinc/09/36/20/569093620.db2.gz AFJVPRMFLJMPJU-UHFFFAOYSA-N 0 0 425.466 2.715 50 30 IFEARN Cn1cc(CNC(=O)CCc2ccc(C#N)cc2)c(NC(=O)CCc2ccc(C#N)cc2)n1 ZINC000170594465 569141403 /nfs/dbraw/zinc/14/14/03/569141403.db2.gz POXNFFBTRDEDMF-UHFFFAOYSA-N 0 0 440.507 2.984 50 30 IFEARN C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C ZINC000010059513 569152209 /nfs/dbraw/zinc/15/22/09/569152209.db2.gz RBASZMJXXJGRCV-QUWSGOTNSA-N 0 0 435.571 2.763 50 30 IFEARN CC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000013577325 569155868 /nfs/dbraw/zinc/15/58/68/569155868.db2.gz KOQLVSSFRIIPNL-KRWDZBQOSA-N 0 0 431.477 2.911 50 30 IFEARN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)n2c3ccccc3nc2c1C#N ZINC000089598891 569159732 /nfs/dbraw/zinc/15/97/32/569159732.db2.gz RYCMGGMBMCMRAB-FQEVSTJZSA-N 0 0 440.507 2.682 50 30 IFEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCCN1CCO[C@@H](c2ccccc2)C1 ZINC000017178500 569175515 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CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000253530110 569283754 /nfs/dbraw/zinc/28/37/54/569283754.db2.gz FHVFCXBTGPBRDH-AHUUSZAASA-N 0 0 443.540 2.794 50 30 IFEARN CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000253530112 569283846 /nfs/dbraw/zinc/28/38/46/569283846.db2.gz FHVFCXBTGPBRDH-USSSAQHVSA-N 0 0 443.540 2.794 50 30 IFEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002361689 569287625 /nfs/dbraw/zinc/28/76/25/569287625.db2.gz YLAMUAYKNGXFLB-LGJNPRDNSA-N 0 0 430.468 2.982 50 30 IFEARN CC(C)c1nc(C#N)c(C#N)nc1-c1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000008441983 569289825 /nfs/dbraw/zinc/28/98/25/569289825.db2.gz ZIAKAHPQEDFNRW-UHFFFAOYSA-N 0 0 438.484 2.831 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(C)c1 ZINC000009210667 569294447 /nfs/dbraw/zinc/29/44/47/569294447.db2.gz NIVJDBQMTHTJFV-XAYXJRQQSA-N 0 0 441.491 2.997 50 30 IFEARN COCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O ZINC000009581116 569297320 /nfs/dbraw/zinc/29/73/20/569297320.db2.gz VZGYPTRKBSRSKQ-UHFFFAOYSA-N 0 0 439.453 2.554 50 30 IFEARN CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1 ZINC000002421594 569302089 /nfs/dbraw/zinc/30/20/89/569302089.db2.gz ZAYJZVCBMZSHAM-KRWDZBQOSA-N 0 0 427.555 2.872 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1C ZINC000013030525 569307320 /nfs/dbraw/zinc/30/73/20/569307320.db2.gz SIBSHSVVSWMFTK-XAYXJRQQSA-N 0 0 441.491 2.997 50 30 IFEARN COc1ccc(Cn2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000013128235 569311227 /nfs/dbraw/zinc/31/12/27/569311227.db2.gz UBBRRIMLQYEKHW-UHFFFAOYSA-N 0 0 426.527 2.883 50 30 IFEARN N#Cc1ccc(CN2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1 ZINC000013165226 569312334 /nfs/dbraw/zinc/31/23/34/569312334.db2.gz NQLYKOOPDNWZGA-QHCPKHFHSA-N 0 0 442.519 2.837 50 30 IFEARN N#Cc1cccc(NC(=O)c2sc(NCc3ccco3)c(C(=O)N3CCCC3)c2N)c1 ZINC000013302905 569312796 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N#Cc1cccc(NC(=O)Cn2c3ccsc3c(=O)n(Cc3ccc(F)cc3)c2=O)c1 ZINC000057426540 569434613 /nfs/dbraw/zinc/43/46/13/569434613.db2.gz CMFWLPPGIYKPJD-UHFFFAOYSA-N 0 0 434.452 2.922 50 30 IFEARN Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1[C@H]1COc2ccccc2O1 ZINC000003363208 569448014 /nfs/dbraw/zinc/44/80/14/569448014.db2.gz RZQNYRLRHAHSML-GOSISDBHSA-N 0 0 446.492 2.853 50 30 IFEARN COCCn1cc(C(=O)c2ccccc2OCC(=O)N(C(C)C)C(C)C)cc(C#N)c1=O ZINC000003375859 569448633 /nfs/dbraw/zinc/44/86/33/569448633.db2.gz RYEQAEQVMPIMNE-UHFFFAOYSA-N 0 0 439.512 2.622 50 30 IFEARN C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000003593309 569454617 /nfs/dbraw/zinc/45/46/17/569454617.db2.gz VJYKLOHNKJRMDK-LJQANCHMSA-N 0 0 427.258 2.726 50 30 IFEARN C#CCOc1cccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)c1 ZINC000031807500 569457566 /nfs/dbraw/zinc/45/75/66/569457566.db2.gz LNPALUHALOTUGM-SFHVURJKSA-N 0 0 431.481 2.634 50 30 IFEARN C=CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)ccc1OC ZINC000031809292 569457727 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COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1 ZINC000040050570 569484218 /nfs/dbraw/zinc/48/42/18/569484218.db2.gz CPLQYAJWBVXRMU-UHFFFAOYSA-N 0 0 447.447 2.568 50 30 IFEARN C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000008917358 569486012 /nfs/dbraw/zinc/48/60/12/569486012.db2.gz UIFKIQBDIWSREK-GFCCVEGCSA-N 0 0 427.935 2.831 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000008920815 569486532 /nfs/dbraw/zinc/48/65/32/569486532.db2.gz CAMXGLYVHVEOFM-YDJIHCHBSA-N 0 0 428.435 2.719 50 30 IFEARN N#Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl ZINC000040160225 569495066 /nfs/dbraw/zinc/49/50/66/569495066.db2.gz QXMJVWITSLQMMD-QGZVFWFLSA-N 0 0 447.900 2.775 50 30 IFEARN COc1ccccc1CN1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009042454 569497774 /nfs/dbraw/zinc/49/77/74/569497774.db2.gz SRLOFPPBSPUJFM-AEPNEWLMSA-N 0 0 430.551 2.535 50 30 IFEARN N#Cc1ccc(N2CCC(C(=O)NCc3cc4c(c(Br)c3)OCO4)CC2)nc1 ZINC000069350972 569501828 /nfs/dbraw/zinc/50/18/28/569501828.db2.gz XVUQXYOKBPAOTM-UHFFFAOYSA-N 0 0 443.301 2.977 50 30 IFEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1 ZINC000009354854 569525096 /nfs/dbraw/zinc/52/50/96/569525096.db2.gz LQHGTCHYHLQLSG-QGZVFWFLSA-N 0 0 438.532 2.822 50 30 IFEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O ZINC000009370496 569526765 /nfs/dbraw/zinc/52/67/65/569526765.db2.gz LKVCXRNQCITHIE-LJQANCHMSA-N 0 0 444.871 2.769 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000009409484 569531095 /nfs/dbraw/zinc/53/10/95/569531095.db2.gz ZILQAZFWJAACNF-ZSBAHVMLSA-N 0 0 430.551 2.649 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000009409696 569531103 /nfs/dbraw/zinc/53/11/03/569531103.db2.gz QCFOVWZVEYEZFG-RDJZCZTQSA-N 0 0 432.885 2.500 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000009409693 569531136 /nfs/dbraw/zinc/53/11/36/569531136.db2.gz QCFOVWZVEYEZFG-NVXWUHKLSA-N 0 0 432.885 2.500 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000009424025 569533033 /nfs/dbraw/zinc/53/30/33/569533033.db2.gz FIDDSAUUYHELDM-SFHVURJKSA-N 0 0 446.843 2.835 50 30 IFEARN C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1sc3c(c1C#N)CCCCC3)CS2 ZINC000009441270 569535359 /nfs/dbraw/zinc/53/53/59/569535359.db2.gz IMLWFQCPYNPDJB-XOBRGWDASA-N 0 0 433.555 2.824 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448706 569536099 /nfs/dbraw/zinc/53/60/99/569536099.db2.gz XHLAPHOKSAZYHF-NCCQTLTRSA-N 0 0 448.541 2.674 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000009448674 569536135 /nfs/dbraw/zinc/53/61/35/569536135.db2.gz VKHGOEVXKRBPPJ-DJCGZYENSA-N 0 0 436.555 2.640 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009450180 569536275 /nfs/dbraw/zinc/53/62/75/569536275.db2.gz FVJZCXGDZDTMSB-DQBSXFRDSA-N 0 0 428.535 2.733 50 30 IFEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000009451141 569536361 /nfs/dbraw/zinc/53/63/61/569536361.db2.gz OGCXPNVUUKUQHM-IOGQSSPCSA-N 0 0 434.514 2.502 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009452834 569536504 /nfs/dbraw/zinc/53/65/04/569536504.db2.gz AVBSOGSGJRMHHK-DQBSXFRDSA-N 0 0 429.567 2.597 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009452847 569536558 /nfs/dbraw/zinc/53/65/58/569536558.db2.gz AVBSOGSGJRMHHK-DBWZVEGISA-N 0 0 429.567 2.597 50 30 IFEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc21 ZINC000009471002 569538885 /nfs/dbraw/zinc/53/88/85/569538885.db2.gz QKKCIBHLSGGGCV-DEOSSOPVSA-N 0 0 428.448 2.967 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009488658 569539960 /nfs/dbraw/zinc/53/99/60/569539960.db2.gz OGKDJDBZHHLSSU-MMCXBBQTSA-N 0 0 446.525 2.872 50 30 IFEARN Cc1cc(=O)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)nn1-c1ccccc1[N+](=O)[O-] ZINC000009509283 569542542 /nfs/dbraw/zinc/54/25/42/569542542.db2.gz JYHAVVULCWVOHI-AWEZNQCLSA-N 0 0 447.407 2.505 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@]12c1ccccc1N(C)C2=O ZINC000009557128 569546917 /nfs/dbraw/zinc/54/69/17/569546917.db2.gz MLSPPGHSNPFTEU-XMMPIXPASA-N 0 0 438.455 2.880 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009580049 569548690 /nfs/dbraw/zinc/54/86/90/569548690.db2.gz FVJZCXGDZDTMSB-ZSBAHVMLSA-N 0 0 428.535 2.733 50 30 IFEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009660465 569556806 /nfs/dbraw/zinc/55/68/06/569556806.db2.gz RIJOAQUNZHKWSS-LRTDBIEQSA-N 0 0 449.467 2.820 50 30 IFEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(C#N)c3)cc2)CC1 ZINC000009664360 569557410 /nfs/dbraw/zinc/55/74/10/569557410.db2.gz USKNYWBRZIUDQS-UHFFFAOYSA-N 0 0 441.509 2.774 50 30 IFEARN Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000009665260 569557541 /nfs/dbraw/zinc/55/75/41/569557541.db2.gz KIDDHGMENQTNOU-UHFFFAOYSA-N 0 0 441.509 2.837 50 30 IFEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000009729136 569564218 /nfs/dbraw/zinc/56/42/18/569564218.db2.gz APDMYDZABOBNPI-QGZVFWFLSA-N 0 0 437.529 2.862 50 30 IFEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000009730205 569564406 /nfs/dbraw/zinc/56/44/06/569564406.db2.gz RVTTUKSKIUKWHR-MRXNPFEDSA-N 0 0 429.550 2.988 50 30 IFEARN COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2F)N2NN=NC2=N1 ZINC000010232355 569579304 /nfs/dbraw/zinc/57/93/04/569579304.db2.gz LAVYXDITZMLMBT-GOSISDBHSA-N 0 0 439.403 2.751 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Br)s3)CC2)cc1 ZINC000010452248 569582306 /nfs/dbraw/zinc/58/23/06/569582306.db2.gz IPJCCLHSQVHVDR-UHFFFAOYSA-N 0 0 440.344 2.529 50 30 IFEARN C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C ZINC000036207338 123243646 /nfs/dbraw/zinc/24/36/46/123243646.db2.gz NNYQEMPZLDPHPW-INIZCTEOSA-N 0 0 449.573 2.657 50 30 IFEARN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000222036795 123820012 /nfs/dbraw/zinc/82/00/12/123820012.db2.gz XKBUZAVAKKYRSS-VUZLNAKASA-N 0 0 425.554 2.966 50 30 IFEARN Cc1nc(N2CCN(CC(=O)NCCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013607278 132351441 /nfs/dbraw/zinc/35/14/41/132351441.db2.gz YYNQTIVBENPYHT-UHFFFAOYSA-N 0 0 447.583 2.594 50 30 IFEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C(=O)N3CCCC3)CC1)CCCC2 ZINC000013628644 132352111 /nfs/dbraw/zinc/35/21/11/132352111.db2.gz DRAFBJRGBODPKR-UHFFFAOYSA-N 0 0 443.551 2.770 50 30 IFEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(I)cc2)C1=O ZINC000001137640 518273438 /nfs/dbraw/zinc/27/34/38/518273438.db2.gz UQTMEIHDVPPJFL-IBGZPJMESA-N 0 0 431.229 2.732 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000012993725 518288596 /nfs/dbraw/zinc/28/85/96/518288596.db2.gz MXRRBVDKRFKFFP-HXUWFJFHSA-N 0 0 440.521 2.737 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1 ZINC000022296624 518289563 /nfs/dbraw/zinc/28/95/63/518289563.db2.gz ZJIFDMVJNSCWET-HZPDHXFCSA-N 0 0 446.598 2.785 50 30 IFEARN C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156922 518312294 /nfs/dbraw/zinc/31/22/94/518312294.db2.gz FGPPLKFLPZDEKZ-GOSISDBHSA-N 0 0 437.565 2.876 50 30 IFEARN C#CCn1c2c(s/c1=N/C(=O)CCS(=O)(=O)c1ccccc1)c(OC)ccc2OC ZINC000100911226 518342491 /nfs/dbraw/zinc/34/24/91/518342491.db2.gz RMJUWLWRSPAZBX-QURGRASLSA-N 0 0 444.534 2.645 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009579720 518342784 /nfs/dbraw/zinc/34/27/84/518342784.db2.gz DUWFQSTVTKEJQD-NCUQJHPUSA-N 0 0 446.525 2.872 50 30 IFEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCCN3CCOCC3)c(=O)oc2c1 ZINC000013629751 518615910 /nfs/dbraw/zinc/61/59/10/518615910.db2.gz PHWCDVOHYSWBND-UHFFFAOYSA-N 0 0 428.529 2.827 50 30 IFEARN C=CCCO[C@H](C)C(=O)NC[C@@H](NC(=O)[C@@H](C)OCCC=C)c1ccc2c(c1)OCCO2 ZINC000095456326 518707790 /nfs/dbraw/zinc/70/77/90/518707790.db2.gz PJLVUIRCCMPAFT-QWFCFKBJSA-N 0 0 446.544 2.694 50 30 IFEARN C=CCN(C(=O)c1cc(COc2ccc3c(c2)CCCC3)on1)[C@H]1CCS(=O)(=O)C1 ZINC000012593199 518737363 /nfs/dbraw/zinc/73/73/63/518737363.db2.gz OXGWNASUXDOCHR-SFHVURJKSA-N 0 0 430.526 2.948 50 30 IFEARN C=CCN1C2=C(C(=O)N(CCC(=O)NCc3ccco3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969876 518855530 /nfs/dbraw/zinc/85/55/30/518855530.db2.gz OWTIWVYWHPAUJD-QFIPXVFZSA-N 0 0 434.496 2.643 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccccc2OC)CC1 ZINC000036212132 518917292 /nfs/dbraw/zinc/91/72/92/518917292.db2.gz GDXYEYBUQKPWNL-QHCPKHFHSA-N 0 0 449.551 2.957 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000036212704 518917554 /nfs/dbraw/zinc/91/75/54/518917554.db2.gz VEXBHJUORIFLLA-QFIPXVFZSA-N 0 0 435.524 2.648 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000036208858 518917574 /nfs/dbraw/zinc/91/75/74/518917574.db2.gz WBGPVWVGUDGCDL-NRFANRHFSA-N 0 0 441.478 2.918 50 30 IFEARN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000021712945 518919901 /nfs/dbraw/zinc/91/99/01/518919901.db2.gz YGGIBQIPAXBJIP-FQEVSTJZSA-N 0 0 427.526 2.703 50 30 IFEARN C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccccc2OC)CC1 ZINC000036212709 518927850 /nfs/dbraw/zinc/92/78/50/518927850.db2.gz AEDJMFMUPLKKQR-JOCHJYFZSA-N 0 0 435.524 2.648 50 30 IFEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)C1 ZINC000009231925 518928999 /nfs/dbraw/zinc/92/89/99/518928999.db2.gz PPKGGXYIEXTLKG-KRWDZBQOSA-N 0 0 437.496 2.758 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000022258226 518969687 /nfs/dbraw/zinc/96/96/87/518969687.db2.gz YJDXTSYGNFMXME-QDUHJBTASA-N 0 0 446.528 2.973 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000008915498 518971176 /nfs/dbraw/zinc/97/11/76/518971176.db2.gz AFUOQMKPXLVVRP-ITICKHJUSA-N 0 0 436.489 2.566 50 30 IFEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000009177226 519058783 /nfs/dbraw/zinc/05/87/83/519058783.db2.gz QLXADJPAKBORIJ-JBCNATCCSA-N 0 0 438.480 2.598 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2cc(F)cc(F)c2)c1=O ZINC000021655911 519162471 /nfs/dbraw/zinc/16/24/71/519162471.db2.gz KUTNFPXTPDURFP-UHFFFAOYSA-N 0 0 449.483 2.569 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccccc2Cl)c1=O ZINC000021655755 519162915 /nfs/dbraw/zinc/16/29/15/519162915.db2.gz SEERBQVYFUSZEZ-UHFFFAOYSA-N 0 0 447.948 2.944 50 30 IFEARN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1 ZINC000072191803 519178184 /nfs/dbraw/zinc/17/81/84/519178184.db2.gz SNIRJMILFDWLBK-UHFFFAOYSA-N 0 0 446.533 2.763 50 30 IFEARN C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031264 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O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1 ZINC000009486444 527662811 /nfs/dbraw/zinc/66/28/11/527662811.db2.gz VYYWZNBJTXOEIM-NKYFYNPLSA-N 0 0 432.354 2.834 50 30 IFEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)CC1 ZINC000004326822 535604550 /nfs/dbraw/zinc/60/45/50/535604550.db2.gz MXMPJJPDNWXFMD-NVXWUHKLSA-N 0 0 440.500 2.595 50 30 IFEARN CC(C)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000725738 555551404 /nfs/dbraw/zinc/55/14/04/555551404.db2.gz XBAMXMSYFWKBCH-GCNRTMQZSA-N 0 0 445.321 2.913 50 30 IFEARN CCOC(=O)[C@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1Br ZINC000001126867 555641377 /nfs/dbraw/zinc/64/13/77/555641377.db2.gz MIEQZNCRKWUCNV-ZBEGNZNMSA-N 0 0 425.279 2.996 50 30 IFEARN C#CCNC(=O)c1nnc(N2CCN(c3cc(Cl)ccc3OC)CC2)c2ccccc21 ZINC000034839078 555914795 /nfs/dbraw/zinc/91/47/95/555914795.db2.gz KDESGVCLFHCKKA-UHFFFAOYSA-N 0 0 435.915 2.981 50 30 IFEARN CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004097286 555961884 /nfs/dbraw/zinc/96/18/84/555961884.db2.gz VOVIALXJUBGFJZ-AMTWPJRWSA-N 0 0 430.541 2.717 50 30 fda IFEARN Cn1c2nc(N=NCc3ccccc3Cl)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356339 556047527 /nfs/dbraw/zinc/04/75/27/556047527.db2.gz JIRZNUFCFNIFBU-YDZHTSKRSA-N 0 0 438.875 2.602 50 30 IFEARN Cn1c2nc(N=NCc3ccccc3Cl)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000005360692 556048259 /nfs/dbraw/zinc/04/82/59/556048259.db2.gz WUKNLCUMQHSLDU-ZVHZXABRSA-N 0 0 436.903 2.776 50 30 IFEARN CSCC[C@H](NC(=O)c1ccc(NC[C@@H]([NH3+])CS)cc1-c1ccccc1)C(=O)[O-] ZINC000005579304 556059997 /nfs/dbraw/zinc/05/99/97/556059997.db2.gz ZIXDDEATQSBHHL-BEFAXECRSA-N 0 0 433.599 2.959 50 30 in-vitro IFEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ONC(=N)c2ccc3c(c2)OCO3)cc1 ZINC000006161645 556078960 /nfs/dbraw/zinc/07/89/60/556078960.db2.gz KGJSBKBCIYLBLB-UHFFFAOYSA-N 0 0 447.513 2.703 50 30 IFEARN COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N/NC(N)=S ZINC000002748895 556136927 /nfs/dbraw/zinc/13/69/27/556136927.db2.gz NMXGKTPTQRVLKZ-AWQFTUOYSA-N 0 0 437.319 2.642 50 30 IFEARN C=CCNC(=O)CSc1nnc(CCn2nc(C)c(Br)c2C)n1CC ZINC000002792340 556144337 /nfs/dbraw/zinc/14/43/37/556144337.db2.gz RVTSNQDYGDXALU-UHFFFAOYSA-N 0 0 427.372 2.511 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008738411 556205120 /nfs/dbraw/zinc/20/51/20/556205120.db2.gz FHWAVXZREVXMDN-FQEVSTJZSA-N 0 0 427.453 2.937 50 30 IFEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000008779137 556214245 /nfs/dbraw/zinc/21/42/45/556214245.db2.gz LYGVYAOSXBZOHF-OAQYLSRUSA-N 0 0 440.496 2.977 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1 ZINC000008858602 556228012 /nfs/dbraw/zinc/22/80/12/556228012.db2.gz GZQUMOLSNVURTA-NRFANRHFSA-N 0 0 440.496 2.897 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009019364 556241190 /nfs/dbraw/zinc/24/11/90/556241190.db2.gz FLRZTVRYRONFHW-FQEVSTJZSA-N 0 0 427.453 2.943 50 30 IFEARN Cc1ccc(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009046549 556243073 /nfs/dbraw/zinc/24/30/73/556243073.db2.gz PGLGIXNBVVYKON-WYMPLXKRSA-N 0 0 436.903 2.890 50 30 IFEARN CN(C)c1nc(=NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccc(F)cc2)[nH]1 ZINC000013881966 556326633 /nfs/dbraw/zinc/32/66/33/556326633.db2.gz XTJDASVBPACCCN-ZVBGSRNCSA-N 0 0 440.395 2.903 50 30 IFEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000032806237 556368571 /nfs/dbraw/zinc/36/85/71/556368571.db2.gz XHOPSSVCPFFWCQ-UHFFFAOYSA-N 0 0 442.284 2.679 50 30 IFEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(C)n3C3CCCCC3)CC2)o1 ZINC000032816671 556392836 /nfs/dbraw/zinc/39/28/36/556392836.db2.gz VGADNNCHSSSYHP-UHFFFAOYSA-N 0 0 429.550 2.701 50 30 IFEARN CCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cnc2ncnn21 ZINC000032824390 556409822 /nfs/dbraw/zinc/40/98/22/556409822.db2.gz DGFJUYDURJHHTK-UHFFFAOYSA-N 0 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COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000013537159 556513249 /nfs/dbraw/zinc/51/32/49/556513249.db2.gz VEFVZNVBTCFRJZ-FQEVSTJZSA-N 0 0 426.469 2.507 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000015952040 556568880 /nfs/dbraw/zinc/56/88/80/556568880.db2.gz KTZCDXBHUWAOHZ-ODKNCQNMSA-N 0 0 446.550 2.615 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000015952777 556569002 /nfs/dbraw/zinc/56/90/02/556569002.db2.gz JHKUIAYEGGBCEF-MAUKXSAKSA-N 0 0 447.896 2.811 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000033936360 556569708 /nfs/dbraw/zinc/56/97/08/556569708.db2.gz CNLXETIZSUIMJV-CFSSXQINSA-N 0 0 426.513 2.929 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000033936413 556569973 /nfs/dbraw/zinc/56/99/73/556569973.db2.gz KKZINGQNQKZVKV-LIUKBUMOSA-N 0 0 441.480 2.788 50 30 IFEARN N#CCCN1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 ZINC000019770764 556576159 /nfs/dbraw/zinc/57/61/59/556576159.db2.gz FHDVDIWXMYFFBW-OAQYLSRUSA-N 0 0 432.977 2.891 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1OC ZINC000096514189 556580453 /nfs/dbraw/zinc/58/04/53/556580453.db2.gz RBOJEDRNYQBFCO-NRFANRHFSA-N 0 0 448.479 2.964 50 30 IFEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000032975837 556600383 /nfs/dbraw/zinc/60/03/83/556600383.db2.gz IQGAKFQLMCJDDE-GOSISDBHSA-N 0 0 430.526 2.985 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016737090 556633581 /nfs/dbraw/zinc/63/35/81/556633581.db2.gz QRBSFIPIDNYCCG-IBGZPJMESA-N 0 0 442.424 2.837 50 30 IFEARN Cc1cc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)ccc1-n1cnnn1 ZINC000033015727 556665304 /nfs/dbraw/zinc/66/53/04/556665304.db2.gz RRMKKDGIPNWOJP-UHFFFAOYSA-N 0 0 444.455 2.946 50 30 IFEARN CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000013526003 556680599 /nfs/dbraw/zinc/68/05/99/556680599.db2.gz GUFGSJJMIMFZKT-INIZCTEOSA-N 0 0 444.534 2.512 50 30 IFEARN COc1cc(/C=C2\S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC2=O)cc(OC)c1OC ZINC000018143232 556684975 /nfs/dbraw/zinc/68/49/75/556684975.db2.gz VCCHPWPXVHCICX-BOPFTXTBSA-N 0 0 448.522 2.970 50 30 IFEARN COc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000013690513 556711091 /nfs/dbraw/zinc/71/10/91/556711091.db2.gz VPSYMJKPZWDYLG-UHFFFAOYSA-N 0 0 447.561 2.760 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000013727239 556718353 /nfs/dbraw/zinc/71/83/53/556718353.db2.gz HFBRJSJYCCEECT-OAQYLSRUSA-N 0 0 440.471 2.745 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1F ZINC000013724600 556719372 /nfs/dbraw/zinc/71/93/72/556719372.db2.gz HWMHWMGZRDZUEI-OAQYLSRUSA-N 0 0 440.471 2.745 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000019638208 556836190 /nfs/dbraw/zinc/83/61/90/556836190.db2.gz CMYOFWFVLMKEEQ-UOXRKKOCSA-N 0 0 443.496 2.967 50 30 IFEARN COc1cccc(C(=O)N=C(Nc2ccc(Br)cc2)N2CCN(C=O)CC2)c1 ZINC000033251289 556892082 /nfs/dbraw/zinc/89/20/82/556892082.db2.gz CBHFGTRTQDJBKK-UHFFFAOYSA-N 0 0 445.317 2.840 50 30 IFEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000019999625 556957435 /nfs/dbraw/zinc/95/74/35/556957435.db2.gz NHLLDBINYKRNSD-NRFANRHFSA-N 0 0 438.480 2.755 50 30 IFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074434 557030533 /nfs/dbraw/zinc/03/05/33/557030533.db2.gz USPZACHAZYEORY-NSHDSACASA-N 0 0 435.303 2.875 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2C)c1 ZINC000046134006 557040912 /nfs/dbraw/zinc/04/09/12/557040912.db2.gz YZAFMTAEBGGIPR-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN COc1cc(OC)cc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2C)c1 ZINC000046134652 557041187 /nfs/dbraw/zinc/04/11/87/557041187.db2.gz RMVAWICRUZHRNJ-UHFFFAOYSA-N 0 0 440.544 2.851 50 30 IFEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCN2CCOCC2)cc1OC ZINC000046134968 557041613 /nfs/dbraw/zinc/04/16/13/557041613.db2.gz HWJMLSZDWBXJJX-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN N#Cc1cnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1N ZINC000023194109 557046632 /nfs/dbraw/zinc/04/66/32/557046632.db2.gz PSYSSGSQSKJDNE-UHFFFAOYSA-N 0 0 444.564 2.956 50 30 IFEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271308 557048877 /nfs/dbraw/zinc/04/88/77/557048877.db2.gz PVUKWGYPJOXBEE-HNNXBMFYSA-N 0 0 431.456 2.666 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)N3CCCN(C)c4nc5ccccc5nc43)cc2C1=O ZINC000017364576 557074350 /nfs/dbraw/zinc/07/43/50/557074350.db2.gz NARGZWNZLLOZAK-UHFFFAOYSA-N 0 0 427.464 2.899 50 30 IFEARN CSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000023409483 557090926 /nfs/dbraw/zinc/09/09/26/557090926.db2.gz QEPWRBROYMMALK-UHFFFAOYSA-N 0 0 427.555 2.594 50 30 IFEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000017908837 557128211 /nfs/dbraw/zinc/12/82/11/557128211.db2.gz XYNCVQIYBMXCID-UHFFFAOYSA-N 0 0 439.415 2.604 50 30 IFEARN CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(C#N)ccc2F)c1 ZINC000011389089 557137929 /nfs/dbraw/zinc/13/79/29/557137929.db2.gz SDISQTXABSBFSR-UHFFFAOYSA-N 0 0 431.489 2.905 50 30 IFEARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1F ZINC000011465897 557151919 /nfs/dbraw/zinc/15/19/19/557151919.db2.gz WCVXSIPFWAHMIJ-CQSZACIVSA-N 0 0 447.488 2.912 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1OC ZINC000096514186 557202253 /nfs/dbraw/zinc/20/22/53/557202253.db2.gz BDRRYJYXVAFIPX-OAQYLSRUSA-N 0 0 448.479 2.964 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000018251792 557254297 /nfs/dbraw/zinc/25/42/97/557254297.db2.gz VCPBGZRPZCENNF-HLKSHAFXSA-N 0 0 448.541 2.674 50 30 IFEARN C#CCN1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000101118305 557256830 /nfs/dbraw/zinc/25/68/30/557256830.db2.gz MZEKJCPYWUTPPW-MRXNPFEDSA-N 0 0 430.851 2.977 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000101288192 557268589 /nfs/dbraw/zinc/26/85/89/557268589.db2.gz YTJLYKFZLKGXOE-MRJHHRETSA-N 0 0 438.480 2.598 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 ZINC000101300334 557270757 /nfs/dbraw/zinc/27/07/57/557270757.db2.gz HMUDZNXMYCOGQN-UGJKGHESSA-N 0 0 434.514 2.678 50 30 IFEARN CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300100 557270855 /nfs/dbraw/zinc/27/08/55/557270855.db2.gz RJGSQMPEAPIPQW-LPDJZZSPSA-N 0 0 443.594 2.987 50 30 IFEARN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101300145 557270893 /nfs/dbraw/zinc/27/08/93/557270893.db2.gz IGPVIQBUMPLRSZ-LPDJZZSPSA-N 0 0 443.594 2.905 50 30 IFEARN O=c1c(C=[NH+]CCN2CCOCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100814179 557276679 /nfs/dbraw/zinc/27/66/79/557276679.db2.gz AIMJWBNIKCTSQX-SSDVNMTOSA-N 0 0 425.436 2.545 50 30 IFEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2cc(C)c(C)cc2n1 ZINC000101257187 557285314 /nfs/dbraw/zinc/28/53/14/557285314.db2.gz LQQUTAYLXFARFP-VZCXRCSSSA-N 0 0 446.511 2.898 50 30 IFEARN COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000033383644 557295245 /nfs/dbraw/zinc/29/52/45/557295245.db2.gz SNNYMWMOGMIAFH-GZTJUZNOSA-N 0 0 446.598 2.649 50 30 IFEARN N#Cc1ccc(CSc2nnc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)s2)cc1 ZINC000101729436 557296164 /nfs/dbraw/zinc/29/61/64/557296164.db2.gz XVDRBIWYWAXBNM-GASCZTMLSA-N 0 0 439.522 2.592 50 30 IFEARN C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002817549 557315889 /nfs/dbraw/zinc/31/58/89/557315889.db2.gz UHSOENOEHIBVNZ-UHFFFAOYSA-N 0 0 434.514 2.600 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)s1 ZINC000102494014 557335514 /nfs/dbraw/zinc/33/55/14/557335514.db2.gz FMMYVDNKCJPEEE-LFVOPCPISA-N 0 0 441.553 2.904 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000102526476 557353814 /nfs/dbraw/zinc/35/38/14/557353814.db2.gz MCLZQHRSRYWXFM-PGVNHDJNSA-N 0 0 442.479 2.746 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102577789 557355135 /nfs/dbraw/zinc/35/51/35/557355135.db2.gz DUWFQSTVTKEJQD-SJYAKKJOSA-N 0 0 446.525 2.872 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000102617711 557359317 /nfs/dbraw/zinc/35/93/17/557359317.db2.gz HKWKGZJVFBQBGS-SELCWUDQSA-N 0 0 446.843 2.679 50 30 IFEARN COc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@@H]3CCCO3)CC2)c1 ZINC000102633078 557360252 /nfs/dbraw/zinc/36/02/52/557360252.db2.gz YYOKEYPANVNHDV-QFIPXVFZSA-N 0 0 438.528 2.972 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000102667069 557362543 /nfs/dbraw/zinc/36/25/43/557362543.db2.gz VGRCMWDUSCYTCW-LPDJZZSPSA-N 0 0 444.578 2.577 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1 ZINC000102667070 557362605 /nfs/dbraw/zinc/36/26/05/557362605.db2.gz VGRCMWDUSCYTCW-ANUZPMASSA-N 0 0 444.578 2.577 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000102705172 557366555 /nfs/dbraw/zinc/36/65/55/557366555.db2.gz ZILQAZFWJAACNF-NJOYMBDGSA-N 0 0 430.551 2.649 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102735019 557372402 /nfs/dbraw/zinc/37/24/02/557372402.db2.gz MHHKQPLBCIJZJJ-YDJIHCHBSA-N 0 0 428.460 2.826 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102712782 557374045 /nfs/dbraw/zinc/37/40/45/557374045.db2.gz KBDOTTHLMPNWRQ-MVYQIASVSA-N 0 0 444.578 2.577 50 30 IFEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102716454 557374907 /nfs/dbraw/zinc/37/49/07/557374907.db2.gz SBGCLCMUGATNKR-YDJIHCHBSA-N 0 0 442.537 2.901 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1F ZINC000102742788 557376655 /nfs/dbraw/zinc/37/66/55/557376655.db2.gz GFINGEAUNYWPCQ-YDJIHCHBSA-N 0 0 436.443 2.938 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1cccc(OC(C)C)c1 ZINC000102737266 557379525 /nfs/dbraw/zinc/37/95/25/557379525.db2.gz YJEMUYKNQZPHEA-MRJHHRETSA-N 0 0 440.544 2.807 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c(OC)c1 ZINC000102738840 557380222 /nfs/dbraw/zinc/38/02/22/557380222.db2.gz BXVCGTUEBUZGBR-MRJHHRETSA-N 0 0 448.479 2.807 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000102740354 557380942 /nfs/dbraw/zinc/38/09/42/557380942.db2.gz RXRROVJSNDNJMC-JBCNATCCSA-N 0 0 449.511 2.754 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1F ZINC000102750520 557382887 /nfs/dbraw/zinc/38/28/87/557382887.db2.gz LEBKCDZRUDQKRS-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1 ZINC000100253502 557394747 /nfs/dbraw/zinc/39/47/47/557394747.db2.gz YMWMMYFMCBHOMV-NDWSVSLVSA-N 0 0 425.466 2.571 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1C ZINC000102876346 557395481 /nfs/dbraw/zinc/39/54/81/557395481.db2.gz GWGAZGZZAIXAMD-ASBZNUFUSA-N 0 0 446.463 2.830 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102863617 557403610 /nfs/dbraw/zinc/40/36/10/557403610.db2.gz SKCWOJJFXYMDRD-GROYHEBESA-N 0 0 432.270 2.872 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2F)cc1 ZINC000102888645 557405010 /nfs/dbraw/zinc/40/50/10/557405010.db2.gz JBMWIMATEJRXSG-NHFXJNLRSA-N 0 0 429.444 2.655 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102928482 557410789 /nfs/dbraw/zinc/41/07/89/557410789.db2.gz AFVIDHPFQWTGFK-JBCNATCCSA-N 0 0 446.463 2.561 50 30 IFEARN C[N+](C)(CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(=O)[O-] ZINC000103223158 557428068 /nfs/dbraw/zinc/42/80/68/557428068.db2.gz DYMSGCAZALVFNH-CBJLPSGESA-O 0 0 433.528 2.886 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000107944811 557537390 /nfs/dbraw/zinc/53/73/90/557537390.db2.gz RMGWVPUCEBTLGP-HIZZYDJLSA-N 0 0 448.541 2.890 50 30 IFEARN C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC ZINC000002994374 557684524 /nfs/dbraw/zinc/68/45/24/557684524.db2.gz JSQAMGGTSCCMLS-UKTHLTGXSA-N 0 0 449.326 2.673 50 30 IFEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1 ZINC000239439348 557844802 /nfs/dbraw/zinc/84/48/02/557844802.db2.gz ZUHUKYOJROICEJ-FOPRYUNUSA-N 0 0 443.496 2.965 50 30 IFEARN COc1ccccc1-n1c2ncn(Cc3cccc(C#N)c3)c2c(=O)n(CC(C)C)c1=O ZINC000034694406 557848774 /nfs/dbraw/zinc/84/87/74/557848774.db2.gz FODDGVGNDCBHSE-UHFFFAOYSA-N 0 0 429.480 2.933 50 30 IFEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(c3ccccc3oc1=O)OC(N)=C2C(=O)OCC ZINC000000989397 562919943 /nfs/dbraw/zinc/91/99/43/562919943.db2.gz QFPKHLVAQDYKAE-RUZDIDTESA-N 0 0 444.443 2.738 50 30 IFEARN O=C(NCc1ccccc1Cl)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000002686729 562929755 /nfs/dbraw/zinc/92/97/55/562929755.db2.gz FKDFBDYLORZGAK-SJORKVTESA-N 0 0 435.958 2.760 50 30 IFEARN C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O ZINC000003052124 562932328 /nfs/dbraw/zinc/93/23/28/562932328.db2.gz BDAXQGSFACGBBX-UHFFFAOYSA-N 0 0 427.482 2.761 50 30 IFEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCn1nnc2ccccc2c1=O ZINC000003410129 562935333 /nfs/dbraw/zinc/93/53/33/562935333.db2.gz NLJUTIUXBXRSBO-UHFFFAOYSA-N 0 0 436.497 2.906 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1 ZINC000008997189 562966623 /nfs/dbraw/zinc/96/66/23/562966623.db2.gz OVKZVYYHRRGHMQ-SGDHRNAXSA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC ZINC000009410935 562970314 /nfs/dbraw/zinc/97/03/14/562970314.db2.gz YTSOEPRJNHAFCH-BSJFBBQISA-N 0 0 432.523 2.619 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1 ZINC000009580217 562973526 /nfs/dbraw/zinc/97/35/26/562973526.db2.gz WNIARNRLBVSFSA-ZGEZHBPMSA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009580177 562973534 /nfs/dbraw/zinc/97/35/34/562973534.db2.gz KVMAHQUGRROUKE-MGVNEBLISA-N 0 0 438.571 2.886 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccc(Cl)cc1 ZINC000009860487 562977553 /nfs/dbraw/zinc/97/75/53/562977553.db2.gz ZNYPCTCJFDSPLU-QZTJIDSGSA-N 0 0 449.985 2.688 50 30 IFEARN CCOc1ccc(NC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009860464 562977557 /nfs/dbraw/zinc/97/75/57/562977557.db2.gz HFAVBRMQUFQABU-RBUKOAKNSA-N 0 0 445.566 2.756 50 30 IFEARN Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860613 562977638 /nfs/dbraw/zinc/97/76/38/562977638.db2.gz PQGWOYJYXJSDEG-MSOLQXFVSA-N 0 0 433.530 2.554 50 30 IFEARN CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO ZINC000013680273 563000849 /nfs/dbraw/zinc/00/08/49/563000849.db2.gz VHCRBJFCQRNNFG-MRXNPFEDSA-N 0 0 427.320 2.924 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894389 563018217 /nfs/dbraw/zinc/01/82/17/563018217.db2.gz LMKWQTYCBJLRIX-VMDIXPSDSA-N 0 0 444.578 2.925 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000015894507 563018271 /nfs/dbraw/zinc/01/82/71/563018271.db2.gz MXRYBCAFOQBVRU-VKZZBLMDSA-N 0 0 434.514 2.895 50 30 IFEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)sc2C1 ZINC000016047940 563020825 /nfs/dbraw/zinc/02/08/25/563020825.db2.gz YPTWLFAIUKWPDU-UHFFFAOYSA-N 0 0 431.539 2.635 50 30 IFEARN CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(C#N)cc2)cc1OCC ZINC000028443516 563054650 /nfs/dbraw/zinc/05/46/50/563054650.db2.gz ZCAWOZYYCXLROK-UHFFFAOYSA-N 0 0 426.469 2.637 50 30 IFEARN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000104984795 568623653 /nfs/dbraw/zinc/62/36/53/568623653.db2.gz 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2.856 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016731339 568792536 /nfs/dbraw/zinc/79/25/36/568792536.db2.gz WBKAZXOGJDCHPB-SFHVURJKSA-N 0 0 430.388 2.967 50 30 IFEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1 ZINC000025963734 568806293 /nfs/dbraw/zinc/80/62/93/568806293.db2.gz ARPUDISVJVYDCB-HXUWFJFHSA-N 0 0 444.447 2.786 50 30 IFEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000014252363 568825583 /nfs/dbraw/zinc/82/55/83/568825583.db2.gz RVYRPLZJTQLYCK-ZBFHGGJFSA-N 0 0 448.570 2.688 50 30 IFEARN C=CCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC ZINC000016733364 568830390 /nfs/dbraw/zinc/83/03/90/568830390.db2.gz QCVJMCYLSNTKHC-SCWSXOCZSA-N 0 0 449.488 2.785 50 30 IFEARN N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 ZINC000006148103 568845244 /nfs/dbraw/zinc/84/52/44/568845244.db2.gz QNPXBZDOMWNRDT-DIWVDQHVSA-N 0 0 442.475 2.575 50 30 IFEARN 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C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000002625910 569411610 /nfs/dbraw/zinc/41/16/10/569411610.db2.gz VNBMDYGVKDTWME-IBGZPJMESA-N 0 0 427.258 2.726 50 30 IFEARN Cc1ccccc1OCC(=O)NN1CC(=O)C(c2nc(-c3ccc(F)cc3)cs2)=C1N ZINC000002664431 569416449 /nfs/dbraw/zinc/41/64/49/569416449.db2.gz QDCSTHJYOVIVDS-UHFFFAOYSA-N 0 0 438.484 2.880 50 30 IFEARN COc1cccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)c1OC ZINC000002732649 569419564 /nfs/dbraw/zinc/41/95/64/569419564.db2.gz CXCAYUIJIIVSKR-DJKKODMXSA-N 0 0 431.478 2.957 50 30 IFEARN COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1 ZINC000057426882 569434698 /nfs/dbraw/zinc/43/46/98/569434698.db2.gz BPHOAJXUQHMERY-UHFFFAOYSA-N 0 0 446.488 2.792 50 30 IFEARN Cc1ccc2nc([C@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c(=O)c2c1 ZINC000003216696 569441891 /nfs/dbraw/zinc/44/18/91/569441891.db2.gz IHHQIVHYHHCVTF-GOSISDBHSA-N 0 0 436.493 2.506 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000003290575 569444368 /nfs/dbraw/zinc/44/43/68/569444368.db2.gz PKPZYHSJKDBMMZ-UHFFFAOYSA-N 0 0 427.482 2.528 50 30 IFEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1 ZINC000003303422 569445117 /nfs/dbraw/zinc/44/51/17/569445117.db2.gz DBTFTWFPNYOPJM-UHFFFAOYSA-N 0 0 442.570 2.853 50 30 IFEARN N#Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000003337561 569446729 /nfs/dbraw/zinc/44/67/29/569446729.db2.gz ALMFDQQOQGFGOD-SFHVURJKSA-N 0 0 447.900 2.547 50 30 IFEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000003361438 569447953 /nfs/dbraw/zinc/44/79/53/569447953.db2.gz BIIIOXSNPAHWES-UHFFFAOYSA-N 0 0 425.466 2.843 50 30 IFEARN C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 ZINC000003385797 569448962 /nfs/dbraw/zinc/44/89/62/569448962.db2.gz YTZOIKGGJBNHSH-UHFFFAOYSA-N 0 0 436.541 2.990 50 30 IFEARN N#Cc1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 ZINC000003433490 569450943 /nfs/dbraw/zinc/45/09/43/569450943.db2.gz MAKQMYVGJTTWHU-UHFFFAOYSA-N 0 0 437.477 2.667 50 30 IFEARN N#Cc1cccc(NC(=O)Cn2nc3c4cc(-c5ccc(Cl)cc5)nn4ccn3c2=O)c1 ZINC000038487384 569462880 /nfs/dbraw/zinc/46/28/80/569462880.db2.gz REEIJJVDHSMVNN-UHFFFAOYSA-N 0 0 443.854 2.974 50 30 IFEARN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008659844 569469710 /nfs/dbraw/zinc/46/97/10/569469710.db2.gz AGROXXUPRXDGHO-DEDYPNTBSA-N 0 0 433.490 2.712 50 30 IFEARN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC ZINC000008694790 569470104 /nfs/dbraw/zinc/47/01/04/569470104.db2.gz ZMLHDLONTGXHJH-XQNSMLJCSA-N 0 0 441.536 2.552 50 30 IFEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Br)cc2)n(C)c1=O ZINC000008708888 569470731 /nfs/dbraw/zinc/47/07/31/569470731.db2.gz KEIULHSEURJOSQ-UHFFFAOYSA-N 0 0 430.306 2.777 50 30 IFEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008775677 569475370 /nfs/dbraw/zinc/47/53/70/569475370.db2.gz ZRUFKRFTXRHQIA-OAHLLOKOSA-N 0 0 429.498 2.757 50 30 IFEARN CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008871164 569480701 /nfs/dbraw/zinc/48/07/01/569480701.db2.gz QULNJCVSEDSANK-HXUWFJFHSA-N 0 0 439.516 2.949 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000008871834 569480901 /nfs/dbraw/zinc/48/09/01/569480901.db2.gz NBHDOGNQHJXLRO-HXUWFJFHSA-N 0 0 437.452 2.505 50 30 IFEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(O)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872675 569480983 /nfs/dbraw/zinc/48/09/83/569480983.db2.gz JFKJYWQLVHRFED-FYJGNVAPSA-N 0 0 436.432 2.512 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008905467 569484621 /nfs/dbraw/zinc/48/46/21/569484621.db2.gz LGMCOUIHMJXMTR-NHFXJNLRSA-N 0 0 442.537 2.901 50 30 IFEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)C1=O ZINC000008915658 569485580 /nfs/dbraw/zinc/48/55/80/569485580.db2.gz RHRUEPJDNMFPBO-VWLOTQADSA-N 0 0 430.460 2.980 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000008990930 569495278 /nfs/dbraw/zinc/49/52/78/569495278.db2.gz ZLVRNZYYAMVVHS-DQBSXFRDSA-N 0 0 445.566 2.676 50 30 IFEARN Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1 ZINC000040267471 569497398 /nfs/dbraw/zinc/49/73/98/569497398.db2.gz WLVCFMFTJJTWPB-UHFFFAOYSA-N 0 0 442.497 2.772 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1Cl ZINC000009123667 569504201 /nfs/dbraw/zinc/50/42/01/569504201.db2.gz CUCPUKKAXHAXBO-IBGZPJMESA-N 0 0 446.887 2.852 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009123355 569504226 /nfs/dbraw/zinc/50/42/26/569504226.db2.gz RJPJZILDJAHSKP-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000009186506 569510213 /nfs/dbraw/zinc/51/02/13/569510213.db2.gz KBZYWILYYCODEP-IBGZPJMESA-N 0 0 428.510 2.667 50 30 IFEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009187237 569510309 /nfs/dbraw/zinc/51/03/09/569510309.db2.gz NIYTZZUAUHJQEA-LCJLFDQKSA-N 0 0 442.868 2.607 50 30 IFEARN C[C@H](Sc1nnc(CCC(N)=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009216821 569512190 /nfs/dbraw/zinc/51/21/90/569512190.db2.gz KIPKREIJVQRVSO-NSHDSACASA-N 0 0 432.575 2.554 50 30 IFEARN COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(C)c1 ZINC000009222266 569512654 /nfs/dbraw/zinc/51/26/54/569512654.db2.gz GUCDKVVHQJONTO-UHFFFAOYSA-N 0 0 441.491 2.915 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc(OC(F)F)c2)cc1Cl ZINC000009284297 569519001 /nfs/dbraw/zinc/51/90/01/569519001.db2.gz MXJZVPSFAKIRRW-UHFFFAOYSA-N 0 0 437.786 2.725 50 30 IFEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009316894 569522301 /nfs/dbraw/zinc/52/23/01/569522301.db2.gz ZCMYWYLBYFEIAN-UHFFFAOYSA-N 0 0 442.324 2.908 50 30 IFEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1 ZINC000009354853 569525106 /nfs/dbraw/zinc/52/51/06/569525106.db2.gz LQHGTCHYHLQLSG-KRWDZBQOSA-N 0 0 438.532 2.822 50 30 IFEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009404623 569529708 /nfs/dbraw/zinc/52/97/08/569529708.db2.gz DGWPHXRYWSFXJP-UHFFFAOYSA-N 0 0 431.539 2.966 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(C)=O)c2)cc1 ZINC000009418766 569532479 /nfs/dbraw/zinc/53/24/79/569532479.db2.gz XYZVBFUAHWOWBV-ZSBAHVMLSA-N 0 0 444.534 2.813 50 30 IFEARN C=CCOc1cccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1 ZINC000009426011 569533287 /nfs/dbraw/zinc/53/32/87/569533287.db2.gz LUZNBKCBCUPBQS-UHFFFAOYSA-N 0 0 435.458 2.573 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009446586 569535975 /nfs/dbraw/zinc/53/59/75/569535975.db2.gz NWMLDMIGNOHKCC-NCCQTLTRSA-N 0 0 448.541 2.674 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009448329 569536067 /nfs/dbraw/zinc/53/60/67/569536067.db2.gz DUWFQSTVTKEJQD-MMCXBBQTSA-N 0 0 446.525 2.872 50 30 IFEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000009448666 569536114 /nfs/dbraw/zinc/53/61/14/569536114.db2.gz VKHGOEVXKRBPPJ-RIFXBLHOSA-N 0 0 436.555 2.640 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448880 569536122 /nfs/dbraw/zinc/53/61/22/569536122.db2.gz PLTFCIXETYPZOG-CMQBPOAVSA-N 0 0 434.564 2.795 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009450478 569536284 /nfs/dbraw/zinc/53/62/84/569536284.db2.gz QCDVEZLSLHNPQJ-AEPNEWLMSA-N 0 0 446.550 2.548 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2F)cc1 ZINC000009460829 569536933 /nfs/dbraw/zinc/53/69/33/569536933.db2.gz VPVNMYJLFLTRHE-FQEVSTJZSA-N 0 0 429.444 2.812 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009463192 569537438 /nfs/dbraw/zinc/53/74/38/569537438.db2.gz BOJHZSKJUJEDJJ-SFHVURJKSA-N 0 0 446.843 2.835 50 30 IFEARN Cc1c2cccc(F)c2oc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009464699 569537718 /nfs/dbraw/zinc/53/77/18/569537718.db2.gz MHCUZJXLIPUNML-UHFFFAOYSA-N 0 0 427.457 2.899 50 30 IFEARN CCc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009471156 569538886 /nfs/dbraw/zinc/53/88/86/569538886.db2.gz BONYBISOVDTMNV-FQEVSTJZSA-N 0 0 440.452 2.744 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1 ZINC000009487075 569539686 /nfs/dbraw/zinc/53/96/86/569539686.db2.gz ZYNJOSQETDSJRM-GSMFSZRYSA-N 0 0 446.550 2.548 50 30 IFEARN COc1cc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009580448 569548749 /nfs/dbraw/zinc/54/87/49/569548749.db2.gz GPZILJXGZXXNNX-NIKAPWSESA-N 0 0 432.951 2.615 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009580523 569548816 /nfs/dbraw/zinc/54/88/16/569548816.db2.gz ABCOIBKXAHBHQV-DBWZVEGISA-N 0 0 430.551 2.929 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009580932 569548864 /nfs/dbraw/zinc/54/88/64/569548864.db2.gz BNUGARDWMKBROQ-NCUQJHPUSA-N 0 0 447.557 2.736 50 30 IFEARN CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)Nc1sccc1C#N)C(C)C ZINC000009593991 569550507 /nfs/dbraw/zinc/55/05/07/569550507.db2.gz POLVHVSTKRJYII-GOSISDBHSA-N 0 0 429.498 2.955 50 30 IFEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccccc3)sc2C1 ZINC000009630043 569553618 /nfs/dbraw/zinc/55/36/18/569553618.db2.gz XSMXBTVQBRIWIB-UHFFFAOYSA-N 0 0 433.511 2.547 50 30 IFEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000009730204 569564384 /nfs/dbraw/zinc/56/43/84/569564384.db2.gz RVTTUKSKIUKWHR-INIZCTEOSA-N 0 0 429.550 2.988 50 30 IFEARN NC(=O)CN1C(C(=O)c2ccccc2)=C(NCc2ccccc2)c2ccccc2S1(=O)=O ZINC000009731468 569564622 /nfs/dbraw/zinc/56/46/22/569564622.db2.gz VKMUBRCIPRUVIU-UHFFFAOYSA-N 0 0 447.516 2.518 50 30 IFEARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 ZINC000009953314 569574702 /nfs/dbraw/zinc/57/47/02/569574702.db2.gz PPWZSYROOGLMTO-UHFFFAOYSA-N 0 0 449.532 2.838 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000010451621 569582290 /nfs/dbraw/zinc/58/22/90/569582290.db2.gz CMIRRFBBKCPJIV-UHFFFAOYSA-N 0 0 429.929 2.776 50 30 IFEARN COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000002247315 132249990 /nfs/dbraw/zinc/24/99/90/132249990.db2.gz IQLKJERUDJEKDL-ATVHPVEESA-N 0 0 446.598 2.793 50 30 IFEARN COc1cccc(NC(=O)CN2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)c1 ZINC000009186374 132307657 /nfs/dbraw/zinc/30/76/57/132307657.db2.gz APUUBLSRJFNULW-UHFFFAOYSA-N 0 0 449.555 2.882 50 30 IFEARN Cc1nc(N2CCN(CC(=O)N(C)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000009306080 132313116 /nfs/dbraw/zinc/31/31/16/132313116.db2.gz SCLMUZWFCHNMEM-UHFFFAOYSA-N 0 0 433.556 2.898 50 30 IFEARN COc1ccc(N2C(=O)N[C@@H](c3ccc(C#N)cc3)C(C(=O)N3CCOCC3)=C2C)cc1 ZINC000014093519 132356088 /nfs/dbraw/zinc/35/60/88/132356088.db2.gz 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CC(=O)Nc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000058163243 518477799 /nfs/dbraw/zinc/47/77/99/518477799.db2.gz ZHWVDZHTLVURQF-KRWDZBQOSA-N 0 0 444.557 2.936 50 30 IFEARN CC(C)(C)OC(=O)NC[C@@]12CCC[C@@H]1CN(C(=O)[C@H]1CCCN1C(=O)C(F)(F)F)C2 ZINC000328592630 518774656 /nfs/dbraw/zinc/77/46/56/518774656.db2.gz QITVLFZNCKKMJQ-PJIJBLCYSA-N 0 0 433.471 2.898 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000013713545 518824413 /nfs/dbraw/zinc/82/44/13/518824413.db2.gz WHFGTVPBHZZVAA-DVESDOJUSA-N 0 0 444.582 2.566 50 30 IFEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)cc3Br)c(=O)c21 ZINC000065132982 518837413 /nfs/dbraw/zinc/83/74/13/518837413.db2.gz SKOWGZHFYLADEB-UHFFFAOYSA-N 0 0 449.330 2.578 50 30 IFEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2OC(C)=O)c2ccccc2S1(=O)=O ZINC000021149334 518854431 /nfs/dbraw/zinc/85/44/31/518854431.db2.gz OZSKITLLZHMITI-UHFFFAOYSA-N 0 0 441.461 2.917 50 30 IFEARN C=CCN1CC[C@@H](N(C)C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)C1=O ZINC000253425704 518866982 /nfs/dbraw/zinc/86/69/82/518866982.db2.gz DOCJKZZPRSPESP-QGZVFWFLSA-N 0 0 426.439 2.793 50 30 IFEARN C=CCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000013352845 518883541 /nfs/dbraw/zinc/88/35/41/518883541.db2.gz DFCHDESQJFINKF-UHFFFAOYSA-N 0 0 427.526 2.642 50 30 IFEARN C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000013357121 518884736 /nfs/dbraw/zinc/88/47/36/518884736.db2.gz UODHDLOYUYEPKC-UHFFFAOYSA-N 0 0 427.526 2.642 50 30 IFEARN C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl ZINC000020792687 518894766 /nfs/dbraw/zinc/89/47/66/518894766.db2.gz WFLTZPSFUVTDOX-UHFFFAOYSA-N 0 0 448.928 2.941 50 30 IFEARN C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)c2cccc(OC)c2)CC1 ZINC000036209602 518917841 /nfs/dbraw/zinc/91/78/41/518917841.db2.gz GLWBHXKCQNTQAG-FQEVSTJZSA-N 0 0 441.553 2.710 50 30 IFEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000012633485 518925148 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C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@H]1COc2ccccc2O1 ZINC000013131049 519249080 /nfs/dbraw/zinc/24/90/80/519249080.db2.gz QEKMBPQAKHGXCZ-GOSISDBHSA-N 0 0 434.481 2.831 50 30 IFEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021999994 519251720 /nfs/dbraw/zinc/25/17/20/519251720.db2.gz GIPZMXBSHPXIGJ-RYUDHWBXSA-N 0 0 442.513 2.764 50 30 IFEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCc2ccc(OC)cc2)c1C ZINC000064813562 519270159 /nfs/dbraw/zinc/27/01/59/519270159.db2.gz FSPOSUQNICVVBR-UHFFFAOYSA-N 0 0 443.507 2.920 50 30 IFEARN CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000035518802 519838646 /nfs/dbraw/zinc/83/86/46/519838646.db2.gz DBMRJOIPNXUMHU-UHFFFAOYSA-N 0 0 426.542 2.627 50 30 IFEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C(=O)C1 ZINC000100693345 520253942 /nfs/dbraw/zinc/25/39/42/520253942.db2.gz LYQAGKDBBMCLHO-UHFFFAOYSA-N 0 0 441.616 2.779 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000101316118 520502947 /nfs/dbraw/zinc/50/29/47/520502947.db2.gz COIRAZHAZULBNA-ZQBYOIRZSA-N 0 0 443.496 2.967 50 30 IFEARN CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O ZINC000021173524 520774389 /nfs/dbraw/zinc/77/43/89/520774389.db2.gz DGKJEJGFFZHSNX-UHFFFAOYSA-N 0 0 443.477 2.759 50 30 IFEARN CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2 ZINC000000818767 520808336 /nfs/dbraw/zinc/80/83/36/520808336.db2.gz WGFYJVSZQIJCEV-SFHVURJKSA-N 0 0 429.469 2.729 50 30 IFEARN CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OC ZINC000008694789 520854818 /nfs/dbraw/zinc/85/48/18/520854818.db2.gz VMFHKPUKOOBMIH-XQNSMLJCSA-N 0 0 441.536 2.552 50 30 IFEARN CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 ZINC000005356419 520855312 /nfs/dbraw/zinc/85/53/12/520855312.db2.gz KTWTWKVNEVXBGL-AFUMVMLFSA-N 0 0 446.511 2.635 50 30 IFEARN CCC(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000780034 521234915 /nfs/dbraw/zinc/23/49/15/521234915.db2.gz QYMXNQNLFCBGKZ-SFHVURJKSA-N 0 0 443.459 2.564 50 30 IFEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1 ZINC000008951524 521317108 /nfs/dbraw/zinc/31/71/08/521317108.db2.gz RROGGRTVFBLYJR-OAQYLSRUSA-N 0 0 440.496 2.979 50 30 IFEARN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(/C=C\C(=O)c3ccccc3)CC2)cc1 ZINC000034701816 521527847 /nfs/dbraw/zinc/52/78/47/521527847.db2.gz DMDAMQUOIRJVOA-SEYXRHQNSA-N 0 0 428.510 2.566 50 30 IFEARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000082055765 522507505 /nfs/dbraw/zinc/50/75/05/522507505.db2.gz FUOXXASWOOXXOW-UHFFFAOYSA-N 0 0 427.461 2.590 50 30 IFEARN CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000022707511 523270402 /nfs/dbraw/zinc/27/04/02/523270402.db2.gz XZZHQTAKFNZWTK-UHFFFAOYSA-N 0 0 431.395 2.956 50 30 IFEARN COCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21 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30 IFEARN COc1ccccc1N1/C(=N/C(=O)[C@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009580577 524533885 /nfs/dbraw/zinc/53/38/85/524533885.db2.gz QRDZHQQUWCPLNL-FSNLBSFLSA-N 0 0 446.550 2.764 50 30 IFEARN Cc1cc(C)n(N2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(=O)c1C#N ZINC000012446025 524542482 /nfs/dbraw/zinc/54/24/82/524542482.db2.gz WLYXVDXAUAGRMQ-MRXNPFEDSA-N 0 0 431.448 2.725 50 30 IFEARN Cc1cc(C)n(N2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(=O)c1C#N ZINC000012446024 524542588 /nfs/dbraw/zinc/54/25/88/524542588.db2.gz WLYXVDXAUAGRMQ-INIZCTEOSA-N 0 0 431.448 2.725 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000013692053 525218697 /nfs/dbraw/zinc/21/86/97/525218697.db2.gz XMYFJYLTNMUJFW-HXUWFJFHSA-N 0 0 435.484 2.900 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000013730351 525219559 /nfs/dbraw/zinc/21/95/59/525219559.db2.gz UTVDAURYNFCNTC-OAQYLSRUSA-N 0 0 449.511 2.911 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013120462 525224958 /nfs/dbraw/zinc/22/49/58/525224958.db2.gz FWPZQDZTLOPSID-JOCHJYFZSA-N 0 0 436.508 2.996 50 30 IFEARN CS/C(=N/S(=O)(=O)c1ccccc1)N1CCN(c2c(C#N)cccc2C#N)CC1 ZINC000001024427 525286672 /nfs/dbraw/zinc/28/66/72/525286672.db2.gz QLQODAHBHZETRI-BSYVCWPDSA-N 0 0 425.539 2.660 50 30 IFEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198948 525400133 /nfs/dbraw/zinc/40/01/33/525400133.db2.gz RROBNKWMBHUTSR-SPLOXXLWSA-N 0 0 433.468 2.999 50 30 IFEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C(N)=O)CC2)cc1 ZINC000002194699 525628367 /nfs/dbraw/zinc/62/83/67/525628367.db2.gz WJZTXDXARJIROC-FQEVSTJZSA-N 0 0 449.536 2.679 50 30 IFEARN Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000020573108 525683960 /nfs/dbraw/zinc/68/39/60/525683960.db2.gz AMRPBGMQDWRMQP-AFUMVMLFSA-N 0 0 433.516 2.579 50 30 IFEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1C#N ZINC000035489017 525685830 /nfs/dbraw/zinc/68/58/30/525685830.db2.gz RLRUOCRRHOJZDD-QHCPKHFHSA-N 0 0 441.535 2.876 50 30 IFEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000012865844 525891939 /nfs/dbraw/zinc/89/19/39/525891939.db2.gz LZUHDUWTZZCLRF-AOMKIAJQSA-N 0 0 445.422 2.561 50 30 IFEARN C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)C(=O)N2Cc3ccccc3N(C)C[C@H]2C)cc1 ZINC000328596567 525924456 /nfs/dbraw/zinc/92/44/56/525924456.db2.gz CZUIDASNWVXXRF-HZPDHXFCSA-N 0 0 440.525 2.827 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009446588 525926428 /nfs/dbraw/zinc/92/64/28/525926428.db2.gz NWMLDMIGNOHKCC-NCUQJHPUSA-N 0 0 448.541 2.674 50 30 IFEARN C[C@H](Sc1nc2ccccc2n1CCC#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012556809 526002796 /nfs/dbraw/zinc/00/27/96/526002796.db2.gz ITSJCOUTNUOWEP-ZDUSSCGKSA-N 0 0 429.527 2.717 50 30 IFEARN COc1cccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)c1 ZINC000021354485 526003952 /nfs/dbraw/zinc/00/39/52/526003952.db2.gz BKBFEQMADKFRPP-UHFFFAOYSA-N 0 0 444.491 2.914 50 30 IFEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 ZINC000031245108 526274930 /nfs/dbraw/zinc/27/49/30/526274930.db2.gz XIBBGDKXTODOPT-UHFFFAOYSA-N 0 0 435.572 2.995 50 30 IFEARN N#CCC[C@@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O ZINC000040017450 526465359 /nfs/dbraw/zinc/46/53/59/526465359.db2.gz JJJQVYZYTBKQJM-NRFANRHFSA-N 0 0 438.491 2.900 50 30 IFEARN N#CCN1CCC(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 ZINC000079096174 526471880 /nfs/dbraw/zinc/47/18/80/526471880.db2.gz BBFKKTUAKHBVPJ-UHFFFAOYSA-N 0 0 435.550 2.807 50 30 IFEARN N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000002976185 526478957 /nfs/dbraw/zinc/47/89/57/526478957.db2.gz YMZDFEZRBITZKA-UHFFFAOYSA-N 0 0 436.493 2.626 50 30 IFEARN N#Cc1ccc(NC(=O)Cn2nc3c(N4CCCCC4)nc4ccccc4n3c2=O)cc1 ZINC000035425471 526653456 /nfs/dbraw/zinc/65/34/56/526653456.db2.gz HDQBFPHYQNULRV-UHFFFAOYSA-N 0 0 427.468 2.545 50 30 IFEARN N#Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000012562235 526659477 /nfs/dbraw/zinc/65/94/77/526659477.db2.gz NIWQIMRRPLRRTB-UHFFFAOYSA-N 0 0 434.521 2.656 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000015425864 526748525 /nfs/dbraw/zinc/74/85/25/526748525.db2.gz DLNFSPLHDYQCNB-UHFFFAOYSA-N 0 0 436.537 2.799 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000012547914 526749833 /nfs/dbraw/zinc/74/98/33/526749833.db2.gz YTAZETFLMRFLAT-UHFFFAOYSA-N 0 0 437.506 2.851 50 30 IFEARN Cc1oc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC2CC2)c(C#N)c1C ZINC000022521264 526776353 /nfs/dbraw/zinc/77/63/53/526776353.db2.gz BEFPGPNSBTVTRS-UHFFFAOYSA-N 0 0 427.482 2.934 50 30 IFEARN NC(COc1ncn(-c2ccccc2)n1)=NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000015953343 526812657 /nfs/dbraw/zinc/81/26/57/526812657.db2.gz ITQAUMPSDDREDA-UHFFFAOYSA-N 0 0 426.285 2.699 50 30 IFEARN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000043781297 526864325 /nfs/dbraw/zinc/86/43/25/526864325.db2.gz PLMKYGHASWACNG-IBGZPJMESA-N 0 0 435.436 2.613 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000102867620 526953677 /nfs/dbraw/zinc/95/36/77/526953677.db2.gz LQSVFXSMMXDBNT-SELCWUDQSA-N 0 0 446.843 2.679 50 30 IFEARN O=C(N[C@H](CSCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000100809110 527000316 /nfs/dbraw/zinc/00/03/16/527000316.db2.gz WWPPRZVDVZUFKD-GOSISDBHSA-N 0 0 442.493 2.822 50 30 IFEARN O=C(CSc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012915355 527039342 /nfs/dbraw/zinc/03/93/42/527039342.db2.gz XGRCIIKSIPXNJG-UHFFFAOYSA-N 0 0 447.538 2.659 50 30 IFEARN O=C1c2ccccc2C(=O)C(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)=C1Cl ZINC000000661078 527128588 /nfs/dbraw/zinc/12/85/88/527128588.db2.gz FBYGDVRXCCZLLL-UHFFFAOYSA-N 0 0 434.876 2.662 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315292 527274758 /nfs/dbraw/zinc/27/47/58/527274758.db2.gz UZQYWUMCLOYHFA-FZVFMAQTSA-N 0 0 432.542 2.708 50 30 IFEARN O=C(Cc1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000100424445 527278043 /nfs/dbraw/zinc/27/80/43/527278043.db2.gz DFUPXCUMYQVTGP-UHFFFAOYSA-N 0 0 445.563 2.563 50 30 IFEARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NC1C2CC3CC(C2)CC1C3 ZINC000012566150 527339476 /nfs/dbraw/zinc/33/94/76/527339476.db2.gz QWKNBWQRKYSEPB-UHFFFAOYSA-N 0 0 434.518 2.840 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(N2CCCCC2=O)cc1 ZINC000035355058 527371037 /nfs/dbraw/zinc/37/10/37/527371037.db2.gz UECMMBKJIKBJFR-UHFFFAOYSA-N 0 0 440.525 2.926 50 30 IFEARN O=C(CNC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(Cc2ccccc2)s1 ZINC000049545622 527467684 /nfs/dbraw/zinc/46/76/84/527467684.db2.gz NGKSTYYEAZLUFC-UHFFFAOYSA-N 0 0 437.529 2.644 50 30 IFEARN O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC[C@@H]1CCCO1 ZINC000056949835 527477607 /nfs/dbraw/zinc/47/76/07/527477607.db2.gz CKHVAKFLMJKLAW-KRWDZBQOSA-N 0 0 445.491 2.615 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)C1CCCCC1 ZINC000009448669 527662632 /nfs/dbraw/zinc/66/26/32/527662632.db2.gz VKHGOEVXKRBPPJ-BSJFBBQISA-N 0 0 436.555 2.640 50 30 IFEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000002249553 555762197 /nfs/dbraw/zinc/76/21/97/555762197.db2.gz TWPKALKFWOLMHP-NXUGVVLJSA-N 0 0 430.468 2.663 50 30 IFEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000002249551 555762250 /nfs/dbraw/zinc/76/22/50/555762250.db2.gz TWPKALKFWOLMHP-QAYGKXGKSA-N 0 0 430.468 2.663 50 30 IFEARN N=C(Nc1ccc(Cl)cc1Cl)Nc1nc(CSc2nnc(N)s2)cc(=O)[nH]1 ZINC000002433518 555778806 /nfs/dbraw/zinc/77/88/06/555778806.db2.gz WXSYZBXIYAUAQW-UHFFFAOYSA-N 0 0 443.345 2.861 50 30 IFEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCC(C)C)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792202 555916596 /nfs/dbraw/zinc/91/65/96/555916596.db2.gz BQCDOYSSUIGBGV-HXUWFJFHSA-N 0 0 430.936 2.851 50 30 IFEARN CC(C)(C)NC(=O)CCN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21 ZINC000006015701 556072548 /nfs/dbraw/zinc/07/25/48/556072548.db2.gz NJLJLDQPEJBOIK-OEAKJJBVSA-N 0 0 430.505 2.916 50 30 IFEARN O=C(NCc1ccc(Cl)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000002688576 556119368 /nfs/dbraw/zinc/11/93/68/556119368.db2.gz VAGPZCCQJAGPMD-IAGOWNOFSA-N 0 0 435.958 2.760 50 30 IFEARN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1OC ZINC000008427428 556169756 /nfs/dbraw/zinc/16/97/56/556169756.db2.gz RGTAQDPGSHPRKC-PCLIKHOPSA-N 0 0 449.515 2.784 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCOCCO ZINC000008438670 556174569 /nfs/dbraw/zinc/17/45/69/556174569.db2.gz DAOFUPZOYFRUIZ-LJQANCHMSA-N 0 0 431.872 2.936 50 30 IFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008871837 556229921 /nfs/dbraw/zinc/22/99/21/556229921.db2.gz MBCVHPFSMIMELC-GOSISDBHSA-N 0 0 443.481 2.567 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000008871836 556229925 /nfs/dbraw/zinc/22/99/25/556229925.db2.gz AUHMLEYNFMCQIT-HXUWFJFHSA-N 0 0 437.452 2.505 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000009019939 556241139 /nfs/dbraw/zinc/24/11/39/556241139.db2.gz FLRZTVRYRONFHW-HXUWFJFHSA-N 0 0 427.453 2.943 50 30 IFEARN C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCOCC1 ZINC000009190136 556252978 /nfs/dbraw/zinc/25/29/78/556252978.db2.gz BWMZXHFMPKMHCI-UHFFFAOYSA-N 0 0 429.546 2.863 50 30 IFEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Br)cc1 ZINC000009471237 556293639 /nfs/dbraw/zinc/29/36/39/556293639.db2.gz CZGDGLWBQUKVGJ-INIZCTEOSA-N 0 0 436.258 2.629 50 30 IFEARN C[C@@H](OC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1)C(=O)Nc1ccccc1C#N ZINC000032869288 556457697 /nfs/dbraw/zinc/45/76/97/556457697.db2.gz ZHBNEBNGTFPSPH-GFCCVEGCSA-N 0 0 427.379 2.839 50 30 IFEARN CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C#N)cc1 ZINC000072300868 556523891 /nfs/dbraw/zinc/52/38/91/556523891.db2.gz BIGJSBDTRNXCJM-UHFFFAOYSA-N 0 0 433.917 2.899 50 30 IFEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc(CC(=O)OCC)cs2)ccc1Cl ZINC000032904543 556544411 /nfs/dbraw/zinc/54/44/11/556544411.db2.gz RTFASBQMSYCXQB-UHFFFAOYSA-N 0 0 443.934 2.619 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000033834203 556568393 /nfs/dbraw/zinc/56/83/93/556568393.db2.gz DTYKYOVCJZYUAE-ONUMYQOESA-N 0 0 428.441 2.771 50 30 IFEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000033936453 556569952 /nfs/dbraw/zinc/56/99/52/556569952.db2.gz ADPJUNZCXPRHHI-XSXHMXBXSA-N 0 0 431.485 2.781 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000033936437 556569980 /nfs/dbraw/zinc/56/99/80/556569980.db2.gz OJEZSJGIAHDCQD-LIUKBUMOSA-N 0 0 441.480 2.982 50 30 IFEARN O/N=C/c1ccc2c(c1)OCCOCCOc1cc(/C=N\O)ccc1OCCOCCO2 ZINC000016133851 556584872 /nfs/dbraw/zinc/58/48/72/556584872.db2.gz PEVDUNMOGWJHTL-REPVBDINSA-N 0 0 446.456 2.565 50 30 IFEARN Cc1cc(=O)c(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)nn1-c1ccccc1F ZINC000016172222 556587035 /nfs/dbraw/zinc/58/70/35/556587035.db2.gz UOXLSLKVTBCOTR-NRFANRHFSA-N 0 0 449.461 2.842 50 30 IFEARN N=C(NOC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(I)cc1 ZINC000016447813 556608048 /nfs/dbraw/zinc/60/80/48/556608048.db2.gz DUSADKPUVWCVEY-UHFFFAOYSA-N 0 0 425.182 2.606 50 30 IFEARN CC1(C)Cc2c(C#N)c(NC(=O)CN3C(=O)[C@@H]4CC(Cl)=CC[C@@H]4C3=O)sc2CO1 ZINC000100574913 556622897 /nfs/dbraw/zinc/62/28/97/556622897.db2.gz JQPIOQYTTALCMG-NWDGAFQWSA-N 0 0 433.917 2.927 50 30 IFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(O)cc2)cc1 ZINC000016741472 556635350 /nfs/dbraw/zinc/63/53/50/556635350.db2.gz NOGKARNVCIWNKL-OAQYLSRUSA-N 0 0 439.464 2.544 50 30 IFEARN CCc1ccc(C(=O)OCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000032933381 556677615 /nfs/dbraw/zinc/67/76/15/556677615.db2.gz AMZUHCJHCXPBMN-UHFFFAOYSA-N 0 0 434.452 2.874 50 30 IFEARN CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCSCc1ccccc1C#N ZINC000024179898 556688408 /nfs/dbraw/zinc/68/84/08/556688408.db2.gz SPULYJMXDMXXOV-FQEVSTJZSA-N 0 0 431.583 2.911 50 30 IFEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C(N)=O)cnn2[C@H]1c1ccc(C#N)cc1 ZINC000072332724 556751196 /nfs/dbraw/zinc/75/11/96/556751196.db2.gz PAAVQSXSCYVROT-FQEVSTJZSA-N 0 0 428.452 2.790 50 30 IFEARN Cn1nc(C(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)c(Br)c1C(F)(F)F ZINC000019633088 556833523 /nfs/dbraw/zinc/83/35/23/556833523.db2.gz CHRSBSBCSQDXPE-SNVBAGLBSA-N 0 0 441.101 2.622 50 30 IFEARN CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1CN1CCN(CC#N)CC1 ZINC000019881346 556937341 /nfs/dbraw/zinc/93/73/41/556937341.db2.gz YEHGOANXVBYMKW-UHFFFAOYSA-N 0 0 449.349 2.767 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000019884297 556938232 /nfs/dbraw/zinc/93/82/32/556938232.db2.gz BLZUDLHRDQQRAQ-FQEVSTJZSA-N 0 0 425.460 2.521 50 30 IFEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N1CCOCC1 ZINC000023107619 557002161 /nfs/dbraw/zinc/00/21/61/557002161.db2.gz PMZHAIQQKJNCTJ-HSZRJFAPSA-N 0 0 428.492 2.840 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2OC)c([O-])c1 ZINC000020309608 557007168 /nfs/dbraw/zinc/00/71/68/557007168.db2.gz NRSISNHIAAGCQN-HXUWFJFHSA-N 0 0 426.469 2.549 50 30 IFEARN COc1cc(OC)cc([C@@H](NS(=O)(=O)Cc2ccc(C#N)cc2)c2nccn2C)c1 ZINC000010748992 557024021 /nfs/dbraw/zinc/02/40/21/557024021.db2.gz BXOBUVSOGOJHRC-HXUWFJFHSA-N 0 0 426.498 2.518 50 30 IFEARN N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1 ZINC000010770755 557025593 /nfs/dbraw/zinc/02/55/93/557025593.db2.gz IAPRDAIRKBCKHS-UHFFFAOYSA-N 0 0 446.554 2.705 50 30 IFEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2OC)c1 ZINC000046133890 557040443 /nfs/dbraw/zinc/04/04/43/557040443.db2.gz CYQSTAYMESNTNO-UHFFFAOYSA-N 0 0 446.935 2.887 50 30 IFEARN COc1cc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)cc(OC)c1 ZINC000046134987 557041590 /nfs/dbraw/zinc/04/15/90/557041590.db2.gz DITPSVVALUNPFQ-UHFFFAOYSA-N 0 0 446.935 2.887 50 30 IFEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc1OC ZINC000046132344 557042324 /nfs/dbraw/zinc/04/23/24/557042324.db2.gz AAWHBAKYVZWIIS-MRXNPFEDSA-N 0 0 427.457 2.809 50 30 IFEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000046132528 557042655 /nfs/dbraw/zinc/04/26/55/557042655.db2.gz COQCPANBNSYFNC-QGZVFWFLSA-N 0 0 441.484 2.852 50 30 IFEARN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000049604881 557115090 /nfs/dbraw/zinc/11/50/90/557115090.db2.gz DHNMRPCDLCFFPI-VOVQBANLSA-N 0 0 428.529 2.563 50 30 IFEARN CCOC(=O)Cc1nnc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n1Cc1ccco1 ZINC000023936166 557126600 /nfs/dbraw/zinc/12/66/00/557126600.db2.gz HVUMODFJWVXKRS-CQSZACIVSA-N 0 0 445.526 2.759 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000000703020 557138586 /nfs/dbraw/zinc/13/85/86/557138586.db2.gz CXHLREDSCZVVPB-OAQYLSRUSA-N 0 0 433.464 2.738 50 30 IFEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000016247065 557147805 /nfs/dbraw/zinc/14/78/05/557147805.db2.gz KAAMLGIDDFLGRS-KNGSKEOJSA-N 0 0 442.566 2.981 50 30 IFEARN CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1F ZINC000011465887 557151903 /nfs/dbraw/zinc/15/19/03/557151903.db2.gz WCVXSIPFWAHMIJ-AWEZNQCLSA-N 0 0 447.488 2.912 50 30 IFEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)n2c3ccccc3sc2n1 ZINC000024864578 557171657 /nfs/dbraw/zinc/17/16/57/557171657.db2.gz FQUYUOGBOPIQFE-UHFFFAOYSA-N 0 0 434.477 2.762 50 30 IFEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100874532 557196811 /nfs/dbraw/zinc/19/68/11/557196811.db2.gz PZNOGQWJMCHWDV-MRCUWXFGSA-N 0 0 430.507 2.805 50 30 IFEARN COC(=O)C[C@H](c1cccc(O)c1)c1c2c(ccc1O)C(=O)/C(=C/N1CCOCC1)O2 ZINC000604406310 557239971 /nfs/dbraw/zinc/23/99/71/557239971.db2.gz GVVSVYQWVZEKFI-MCRQTXEHSA-N 0 0 425.437 2.542 50 30 IFEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(O)c3)C2)cc1OC ZINC000018198949 557250842 /nfs/dbraw/zinc/25/08/42/557250842.db2.gz RROBNKWMBHUTSR-QKKBWIMNSA-N 0 0 433.468 2.999 50 30 IFEARN N#Cc1cc(C#N)c(SCC(=O)OCC(=O)c2ccc(Br)cc2)nc1N ZINC000018227566 557253021 /nfs/dbraw/zinc/25/30/21/557253021.db2.gz MGRBNFLVFGQNRK-UHFFFAOYSA-N 0 0 431.271 2.688 50 30 IFEARN COc1ccc([C@H]2c3c(=N)n(CCCO)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000101097786 557255037 /nfs/dbraw/zinc/25/50/37/557255037.db2.gz AQHRRPVUHXBMLV-LJQANCHMSA-N 0 0 439.512 2.930 50 30 IFEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000100445254 557261782 /nfs/dbraw/zinc/26/17/82/557261782.db2.gz HFJNLHHTWHNPDV-XYHOIZSOSA-N 0 0 427.442 2.527 50 30 IFEARN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000101300148 557270748 /nfs/dbraw/zinc/27/07/48/557270748.db2.gz IGPVIQBUMPLRSZ-ANUZPMASSA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304356 557271525 /nfs/dbraw/zinc/27/15/25/557271525.db2.gz OOQYQIVIKPXZKE-VAIHUBBGSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000101309551 557271817 /nfs/dbraw/zinc/27/18/17/557271817.db2.gz KYCPVKOQYVEDRL-XWFMMPOZSA-N 0 0 440.468 2.948 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1 ZINC000101306414 557271857 /nfs/dbraw/zinc/27/18/57/557271857.db2.gz QYYMOZFWJLTLDC-QZDOXPCSSA-N 0 0 430.551 2.535 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313538 557272049 /nfs/dbraw/zinc/27/20/49/557272049.db2.gz LNAFOSRCYQULOM-YTCPRFGJSA-N 0 0 430.551 2.929 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1 ZINC000101314120 557272458 /nfs/dbraw/zinc/27/24/58/557272458.db2.gz XNIUUHWTDJCDGW-RRQHQGNBSA-N 0 0 448.541 2.674 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313685 557272580 /nfs/dbraw/zinc/27/25/80/557272580.db2.gz QCDVEZLSLHNPQJ-AEZKDZDTSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318455 557272925 /nfs/dbraw/zinc/27/29/25/557272925.db2.gz XHLAPHOKSAZYHF-YMYHBSLRSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318456 557272936 /nfs/dbraw/zinc/27/29/36/557272936.db2.gz LMKWQTYCBJLRIX-SBONIWPVSA-N 0 0 444.578 2.925 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318830 557273198 /nfs/dbraw/zinc/27/31/98/557273198.db2.gz GCYBWGDTYIVFQA-AEZKDZDTSA-N 0 0 446.550 2.548 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OCC)cc1)S(C)(=O)=O ZINC000002838654 557312483 /nfs/dbraw/zinc/31/24/83/557312483.db2.gz LUNLAKLASDMZFY-INIZCTEOSA-N 0 0 445.541 2.794 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000014247029 557328053 /nfs/dbraw/zinc/32/80/53/557328053.db2.gz WBBSMPAWQVBBSU-INIZCTEOSA-N 0 0 426.523 2.810 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)s1 ZINC000102492272 557335405 /nfs/dbraw/zinc/33/54/05/557335405.db2.gz OMUVVLALXFAUSP-IBOXJLQUSA-N 0 0 433.555 2.575 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 ZINC000102498227 557336547 /nfs/dbraw/zinc/33/65/47/557336547.db2.gz MFOABLXJNRSMMB-MRJHHRETSA-N 0 0 433.464 2.582 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102532556 557343702 /nfs/dbraw/zinc/34/37/02/557343702.db2.gz WYAFGJSKXYHIAS-LFVOPCPISA-N 0 0 426.425 2.980 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000102534425 557344592 /nfs/dbraw/zinc/34/45/92/557344592.db2.gz DZSNVNJLVVRACX-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102590238 557356613 /nfs/dbraw/zinc/35/66/13/557356613.db2.gz SBLVDECGMACIPU-YTCPRFGJSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000102611452 557358901 /nfs/dbraw/zinc/35/89/01/557358901.db2.gz TZDPRWVTSHKPBH-IVLCKQPMSA-N 0 0 438.571 2.886 50 30 IFEARN COc1cccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102613149 557359272 /nfs/dbraw/zinc/35/92/72/557359272.db2.gz IVDOLNLDQFVSJZ-SFEJASTKSA-N 0 0 444.578 2.925 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2OC)cc1 ZINC000102627192 557360332 /nfs/dbraw/zinc/36/03/32/557360332.db2.gz RPKFLRWOSPETBO-JBCNATCCSA-N 0 0 441.480 2.525 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000102669465 557362815 /nfs/dbraw/zinc/36/28/15/557362815.db2.gz UZVBONSAXQMDMH-ZRFXMRQPSA-N 0 0 434.514 2.678 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102706907 557366932 /nfs/dbraw/zinc/36/69/32/557366932.db2.gz ZPWFFTNWXZGIJK-MOBKVPTQSA-N 0 0 436.508 2.758 50 30 IFEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000102711877 557373678 /nfs/dbraw/zinc/37/36/78/557373678.db2.gz DBVXCUSQQOMQBN-LPDJZZSPSA-N 0 0 428.579 2.959 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102743407 557376757 /nfs/dbraw/zinc/37/67/57/557376757.db2.gz DODASLPMYRFYSH-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c(OC)c1 ZINC000102745023 557377619 /nfs/dbraw/zinc/37/76/19/557377619.db2.gz MFBOUOXHIHQOCJ-MRJHHRETSA-N 0 0 448.479 2.807 50 30 IFEARN Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000013845029 557395278 /nfs/dbraw/zinc/39/52/78/557395278.db2.gz LQHBLEKXAGHCLO-UHFFFAOYSA-N 0 0 438.488 2.529 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1 ZINC000013845247 557395561 /nfs/dbraw/zinc/39/55/61/557395561.db2.gz LGSKGECLZMJGJN-UHFFFAOYSA-N 0 0 427.526 2.948 50 30 IFEARN COc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)NCCc1ccccc1 ZINC000100310658 557398933 /nfs/dbraw/zinc/39/89/33/557398933.db2.gz UTAGRKKJQWIQTA-QNGOZBTKSA-N 0 0 446.507 2.948 50 30 IFEARN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000100428049 557403086 /nfs/dbraw/zinc/40/30/86/557403086.db2.gz PYRCWFPWOTZTKM-NHFXJNLRSA-N 0 0 434.473 2.960 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102863613 557403595 /nfs/dbraw/zinc/40/35/95/557403595.db2.gz SKCWOJJFXYMDRD-HVESIFNPSA-N 0 0 432.270 2.872 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102894101 557405821 /nfs/dbraw/zinc/40/58/21/557405821.db2.gz BLYGDCUBVWSYCQ-JBCNATCCSA-N 0 0 441.480 2.525 50 30 IFEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102883507 557408844 /nfs/dbraw/zinc/40/88/44/557408844.db2.gz JHJLVAAHOQHTKN-MRJHHRETSA-N 0 0 433.464 2.582 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000103880775 557442636 /nfs/dbraw/zinc/44/26/36/557442636.db2.gz RNRLSBKZCQPTKQ-NHFXJNLRSA-N 0 0 427.453 2.781 50 30 IFEARN COCCN1C(=O)C(=CNc2c(C#N)c(C)c(C)n2C2CCCCC2)C(=O)NC1=S ZINC000105255344 557492238 /nfs/dbraw/zinc/49/22/38/557492238.db2.gz WHPUJNXTXAEUJE-ATVHPVEESA-N 0 0 429.546 2.667 50 30 IFEARN CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000012421114 557837776 /nfs/dbraw/zinc/83/77/76/557837776.db2.gz IYDABGNNZVZNRM-UHFFFAOYSA-N 0 0 438.509 2.871 50 30 IFEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCCn1ccnc1 ZINC000012421165 557837788 /nfs/dbraw/zinc/83/77/88/557837788.db2.gz NTSOONDVHQDMKL-UHFFFAOYSA-N 0 0 426.502 2.696 50 30 IFEARN COCCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccccc2Cl)c1=O ZINC000034694847 557849004 /nfs/dbraw/zinc/84/90/04/557849004.db2.gz MJZOEGOKQFTDDS-UHFFFAOYSA-N 0 0 435.871 2.569 50 30 IFEARN C=CCn1c(=O)c2c(nc1S[C@H](CCO)C(=O)NCc1ccco1)sc1c2CCC1 ZINC000001802824 562924727 /nfs/dbraw/zinc/92/47/27/562924727.db2.gz VZLYKWDWDDUGPC-MRXNPFEDSA-N 0 0 445.566 2.885 50 30 IFEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(OC)c2)c1=O ZINC000002345825 562927051 /nfs/dbraw/zinc/92/70/51/562927051.db2.gz YMAKJOSGQZUPOZ-DHRITJCHSA-N 0 0 428.452 2.832 50 30 IFEARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2sccc2C#N)C(C)C)c1 ZINC000003288318 562933760 /nfs/dbraw/zinc/93/37/60/562933760.db2.gz ZFQXMQVJWYPPEU-SFHVURJKSA-N 0 0 445.497 2.573 50 30 IFEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000003364720 562934935 /nfs/dbraw/zinc/93/49/35/562934935.db2.gz ROHVDCMJCYSQSR-UHFFFAOYSA-N 0 0 440.344 2.529 50 30 IFEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000008974171 562966427 /nfs/dbraw/zinc/96/64/27/562966427.db2.gz AXCCGBUXBXBQJQ-HEBPFEOISA-N 0 0 438.477 2.645 50 30 IFEARN Cc1cccc(CSCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000009127844 562967591 /nfs/dbraw/zinc/96/75/91/562967591.db2.gz QMPRSJXCGHAMIG-UHFFFAOYSA-N 0 0 429.567 2.633 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC ZINC000009409703 562970258 /nfs/dbraw/zinc/97/02/58/562970258.db2.gz YTSOEPRJNHAFCH-LFKKDODXSA-N 0 0 432.523 2.619 50 30 IFEARN COc1ccc(OC)c(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009450656 562971407 /nfs/dbraw/zinc/97/14/07/562971407.db2.gz KVMAHQUGRROUKE-WLOXRLQYSA-N 0 0 438.571 2.886 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009488066 562971852 /nfs/dbraw/zinc/97/18/52/562971852.db2.gz XLKXDLYTSMYPJR-ZSBAHVMLSA-N 0 0 444.534 2.570 50 30 IFEARN CC(=O)Nc1ccc(C2=NN/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1 ZINC000009490979 562972015 /nfs/dbraw/zinc/97/20/15/562972015.db2.gz FRWUUIXIPUZZSW-UHFFFAOYSA-N 0 0 431.543 2.624 50 30 IFEARN CCOc1ccccc1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009860357 562977487 /nfs/dbraw/zinc/97/74/87/562977487.db2.gz SNRXGEHVMPTLFL-SJLPKXTDSA-N 0 0 431.539 2.827 50 30 IFEARN CCOc1ccc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009860461 562977589 /nfs/dbraw/zinc/97/75/89/562977589.db2.gz HFAVBRMQUFQABU-MOPGFXCFSA-N 0 0 445.566 2.756 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1 ZINC000017146352 563021469 /nfs/dbraw/zinc/02/14/69/563021469.db2.gz DODXPMPBKLMDNM-QFIPXVFZSA-N 0 0 436.508 2.914 50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 ZINC000019204541 563022490 /nfs/dbraw/zinc/02/24/90/563022490.db2.gz OLEMAMTUKNYOAU-UHFFFAOYSA-N 0 0 440.569 2.932 50 30 IFEARN COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1 ZINC000025247661 563027375 /nfs/dbraw/zinc/02/73/75/563027375.db2.gz OWWVGOHSYAOXOB-UHFFFAOYSA-N 0 0 443.511 2.754 50 30 IFEARN CCn1nnc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21 ZINC000025161771 568645267 /nfs/dbraw/zinc/64/52/67/568645267.db2.gz PFKAMUUNLKRULG-UHFFFAOYSA-N 0 0 432.463 2.592 50 30 IFEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1O ZINC000009186380 568817857 /nfs/dbraw/zinc/81/78/57/568817857.db2.gz PEZJUUWQIVFGGU-UHFFFAOYSA-N 0 0 439.335 2.550 50 30 IFEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OC)c2)C(=O)NC1=S ZINC000009260185 568818253 /nfs/dbraw/zinc/81/82/53/568818253.db2.gz OXAWGLGJZMSAHG-YRNVUSSQSA-N 0 0 425.304 2.669 50 30 IFEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000014162129 568825038 /nfs/dbraw/zinc/82/50/38/568825038.db2.gz XNWYSRUTRWZDNC-UHFFFAOYSA-N 0 0 441.431 2.620 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000014244822 568825554 /nfs/dbraw/zinc/82/55/54/568825554.db2.gz ALUPMDQIYANDGI-UHFFFAOYSA-N 0 0 445.516 2.781 50 30 IFEARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2ccccc2)c1 ZINC000014253176 568825571 /nfs/dbraw/zinc/82/55/71/568825571.db2.gz CGBCUNGFHWEGDZ-UHFFFAOYSA-N 0 0 442.519 2.886 50 30 IFEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)c1 ZINC000016261610 568829409 /nfs/dbraw/zinc/82/94/09/568829409.db2.gz LXUICXKLBXRHLE-FQEVSTJZSA-N 0 0 428.510 2.593 50 30 IFEARN C=CCn1c(SC(=C(C)O)C(=O)OCC)nnc1-c1cnn(-c2ccccc2)c1N ZINC000001034602 568832805 /nfs/dbraw/zinc/83/28/05/568832805.db2.gz JEMNUJQURGNTGP-INIZCTEOSA-N 0 0 426.502 2.512 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC[C@H]2CCCO2)SC1=S ZINC000001306920 568833894 /nfs/dbraw/zinc/83/38/94/568833894.db2.gz GFSQQTRIILEMIE-LKKYZFDUSA-N 0 0 428.539 2.673 50 30 IFEARN O=S(=O)(NC[C@H](Cc1ccccc1)OS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000003137043 568842402 /nfs/dbraw/zinc/84/24/02/568842402.db2.gz GCTJXXXJIUPDOL-IBGZPJMESA-N 0 0 431.535 2.982 50 30 IFEARN CCO[C@@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 ZINC000257347141 568843963 /nfs/dbraw/zinc/84/39/63/568843963.db2.gz VJNPFHBGYKJSRT-YFYQMDMQSA-N 0 0 425.547 2.718 50 30 IFEARN C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1 ZINC000029548305 568865491 /nfs/dbraw/zinc/86/54/91/568865491.db2.gz YVFPLNQREJOKFN-UHFFFAOYSA-N 0 0 441.469 2.936 50 30 IFEARN N#Cc1c2n(c(=O)n(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)c1=O)CCC2 ZINC000026494881 568879220 /nfs/dbraw/zinc/87/92/20/568879220.db2.gz FQQCDYJAAUUBJX-HXUWFJFHSA-N 0 0 444.516 2.708 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 ZINC000009580912 568884178 /nfs/dbraw/zinc/88/41/78/568884178.db2.gz AEOHWAMJNNNITR-IOGQSSPCSA-N 0 0 434.514 2.678 50 30 IFEARN CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c1 ZINC000011310408 568885788 /nfs/dbraw/zinc/88/57/88/568885788.db2.gz DCQFDZRJRFPLPV-UHFFFAOYSA-N 0 0 438.864 2.986 50 30 IFEARN CC(=O)N(Cc1nn(C)c2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2)c1ccccc1 ZINC000064566739 568933742 /nfs/dbraw/zinc/93/37/42/568933742.db2.gz NGKNRADOFYKGCC-UHFFFAOYSA-N 0 0 449.536 2.592 50 30 IFEARN CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C#N)CC2)cc1 ZINC000036259640 568985233 /nfs/dbraw/zinc/98/52/33/568985233.db2.gz SDZYBDQSISBFOL-UHFFFAOYSA-N 0 0 426.542 2.627 50 30 IFEARN N#Cc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000065096336 569103513 /nfs/dbraw/zinc/10/35/13/569103513.db2.gz MHFARPOREFUQNN-UHFFFAOYSA-N 0 0 429.885 2.837 50 30 IFEARN CC(C)C(=O)NCc1csc([C@@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000065173375 569113234 /nfs/dbraw/zinc/11/32/34/569113234.db2.gz TUTGSMZEJUEJHR-MRXNPFEDSA-N 0 0 432.571 2.855 50 30 IFEARN C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)CC(=O)N([C@H](C)C1CC1)C1CC1 ZINC000170617094 569146773 /nfs/dbraw/zinc/14/67/73/569146773.db2.gz NSEBXCBOLYAOOE-CQSZACIVSA-N 0 0 432.521 2.833 50 30 IFEARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(CN(CCC#N)S(C)(=O)=O)o1 ZINC000002094160 569179086 /nfs/dbraw/zinc/17/90/86/569179086.db2.gz VCEHBXUONHWEFP-QGOAFFKASA-N 0 0 444.538 2.559 50 30 IFEARN COc1cccc(N2C(=NC(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000252477663 569186037 /nfs/dbraw/zinc/18/60/37/569186037.db2.gz SFOHKTWWJPDYTC-SJORKVTESA-N 0 0 447.494 2.519 50 30 IFEARN O=[N+]([O-])c1ccccc1C=NN=c1nc(NCc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000252590528 569191736 /nfs/dbraw/zinc/19/17/36/569191736.db2.gz ATBDMBDWPJWXCB-UHFFFAOYSA-N 0 0 434.460 2.675 50 30 IFEARN COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1OC ZINC000252603149 569194187 /nfs/dbraw/zinc/19/41/87/569194187.db2.gz 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CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccnc1 ZINC000020310151 569360028 /nfs/dbraw/zinc/36/00/28/569360028.db2.gz XSZVLKNQOFMZGX-FQEVSTJZSA-N 0 0 425.485 2.716 50 30 IFEARN Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 ZINC000020405361 569363676 /nfs/dbraw/zinc/36/36/76/569363676.db2.gz NDVYQVRCAIFHAF-UHFFFAOYSA-N 0 0 435.347 2.844 50 30 IFEARN CSc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095476683 569373031 /nfs/dbraw/zinc/37/30/31/569373031.db2.gz XGGLCMQOZHBTDX-UHFFFAOYSA-N 0 0 443.617 2.661 50 30 IFEARN C=CCN1C(=O)[C@H](CC(C)C)NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000096279818 569389425 /nfs/dbraw/zinc/38/94/25/569389425.db2.gz AXNHDAUTKJAQDA-SFHVURJKSA-N 0 0 425.982 2.853 50 30 IFEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2 ZINC000097077642 569402907 /nfs/dbraw/zinc/40/29/07/569402907.db2.gz NGJLUVFJMJNTEL-JOCHJYFZSA-N 0 0 444.557 2.801 50 30 IFEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cc(OC)ccc2OC)N2NN=NC2=N1 ZINC000002486361 569405067 /nfs/dbraw/zinc/40/50/67/569405067.db2.gz FRZKXYOLXMPCGO-IBGZPJMESA-N 0 0 435.440 2.920 50 30 IFEARN COc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)C(Br)=C2)cc1 ZINC000003130059 569440634 /nfs/dbraw/zinc/44/06/34/569440634.db2.gz GOVOJCBGGWHPJY-UHFFFAOYSA-N 0 0 435.093 2.965 50 30 IFEARN N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2c(=O)[nH]1 ZINC000003216698 569441835 /nfs/dbraw/zinc/44/18/35/569441835.db2.gz ZBNAZKKOMXQDFR-GOSISDBHSA-N 0 0 436.493 2.588 50 30 IFEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000003342866 569447016 /nfs/dbraw/zinc/44/70/16/569447016.db2.gz CJMMIZANNZMLGC-UHFFFAOYSA-N 0 0 435.505 2.623 50 30 IFEARN C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2sc(CC)cc2c1=O ZINC000003374244 569448595 /nfs/dbraw/zinc/44/85/95/569448595.db2.gz HIHWBMNEHQGFDT-UHFFFAOYSA-N 0 0 435.571 2.710 50 30 IFEARN COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCO3)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217844526 569454007 /nfs/dbraw/zinc/45/40/07/569454007.db2.gz SOHFPZVNHKRAAY-CQSZACIVSA-N 0 0 447.399 2.795 50 30 IFEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008817156 569476844 /nfs/dbraw/zinc/47/68/44/569476844.db2.gz XJKKCVJVMCEOED-QHCPKHFHSA-N 0 0 449.551 2.972 50 30 IFEARN CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)n1 ZINC000040040126 569483398 /nfs/dbraw/zinc/48/33/98/569483398.db2.gz OUAJTQISFZNIOI-ZDUSSCGKSA-N 0 0 429.498 2.944 50 30 IFEARN Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC000040127295 569489701 /nfs/dbraw/zinc/48/97/01/569489701.db2.gz SYJIIHNUYZYMIA-UHFFFAOYSA-N 0 0 427.877 2.960 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000008994442 569495566 /nfs/dbraw/zinc/49/55/66/569495566.db2.gz QRPOVOUVLGGIJP-GPASRXLFSA-N 0 0 436.580 2.596 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000009008789 569496286 /nfs/dbraw/zinc/49/62/86/569496286.db2.gz MBVXHTOJQFZPNE-NHFXJNLRSA-N 0 0 441.915 2.879 50 30 IFEARN CC(=O)Nc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000009118029 569503238 /nfs/dbraw/zinc/50/32/38/569503238.db2.gz WXBWIPPQZYMAQB-LJQANCHMSA-N 0 0 429.480 2.866 50 30 IFEARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000009128129 569505327 /nfs/dbraw/zinc/50/53/27/569505327.db2.gz JPXOWLCKIORXMZ-LJQANCHMSA-N 0 0 427.804 2.526 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1 ZINC000009134912 569507104 /nfs/dbraw/zinc/50/71/04/569507104.db2.gz PEOLIDOGFGUGFO-NCCQTLTRSA-N 0 0 448.541 2.788 50 30 IFEARN CC(C)n1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc2c(c1)OCO2 ZINC000009223014 569512815 /nfs/dbraw/zinc/51/28/15/569512815.db2.gz YRKRSJYRBGZBQM-LHLOQNFPSA-N 0 0 427.420 2.572 50 30 IFEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(Cl)ccc2OC)n(C)c1=O ZINC000009297142 569520543 /nfs/dbraw/zinc/52/05/43/569520543.db2.gz MGMAEWURPKMQAW-UHFFFAOYSA-N 0 0 427.892 2.994 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009370756 569526814 /nfs/dbraw/zinc/52/68/14/569526814.db2.gz CZOYDRVCRMANMK-FQEVSTJZSA-N 0 0 427.453 2.673 50 30 IFEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1 ZINC000009404327 569529587 /nfs/dbraw/zinc/52/95/87/569529587.db2.gz PJEQSLROBJEGJT-UHFFFAOYSA-N 0 0 439.493 2.527 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1 ZINC000009409485 569531082 /nfs/dbraw/zinc/53/10/82/569531082.db2.gz ZILQAZFWJAACNF-DBWZVEGISA-N 0 0 430.551 2.649 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000009424751 569533161 /nfs/dbraw/zinc/53/31/61/569533161.db2.gz OJZMCXXSFOPDDP-GOSISDBHSA-N 0 0 446.843 2.835 50 30 IFEARN C=CCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000009442572 569535587 /nfs/dbraw/zinc/53/55/87/569535587.db2.gz PSRGWENBAVZEHG-UHFFFAOYSA-N 0 0 433.486 2.900 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009447093 569535995 /nfs/dbraw/zinc/53/59/95/569535995.db2.gz KYCPVKOQYVEDRL-YESOHSRWSA-N 0 0 440.468 2.948 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009450154 569536259 /nfs/dbraw/zinc/53/62/59/569536259.db2.gz GCYBWGDTYIVFQA-AEPNEWLMSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000009450361 569536272 /nfs/dbraw/zinc/53/62/72/569536272.db2.gz GRPNXNDVOBJEKL-NPWLIUPYSA-N 0 0 432.542 2.708 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009453592 569536577 /nfs/dbraw/zinc/53/65/77/569536577.db2.gz QRPOVOUVLGGIJP-BPNFLLTHSA-N 0 0 436.580 2.596 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2F)cc1 ZINC000009471254 569538969 /nfs/dbraw/zinc/53/89/69/569538969.db2.gz VPVNMYJLFLTRHE-HXUWFJFHSA-N 0 0 429.444 2.812 50 30 IFEARN COc1ccc(Nc2n[nH]c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C#N)cc1 ZINC000009480715 569539434 /nfs/dbraw/zinc/53/94/34/569539434.db2.gz NBFRNCSPQBDPFR-UHFFFAOYSA-N 0 0 440.485 2.536 50 30 IFEARN C=CCN(CC=C)C(=O)COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 ZINC000009491431 569540414 /nfs/dbraw/zinc/54/04/14/569540414.db2.gz UZZIZTBISANSKR-UHFFFAOYSA-N 0 0 428.510 2.869 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1 ZINC000009510392 569542733 /nfs/dbraw/zinc/54/27/33/569542733.db2.gz VGRCMWDUSCYTCW-VMDIXPSDSA-N 0 0 444.578 2.577 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009510430 569542766 /nfs/dbraw/zinc/54/27/66/569542766.db2.gz HONQTOSAOOOLFR-DQBSXFRDSA-N 0 0 428.535 2.733 50 30 IFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000009557081 569546823 /nfs/dbraw/zinc/54/68/23/569546823.db2.gz VPRBEHSAQDLQFP-VWLOTQADSA-N 0 0 448.475 2.607 50 30 IFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000009557083 569546859 /nfs/dbraw/zinc/54/68/59/569546859.db2.gz VPRBEHSAQDLQFP-RUZDIDTESA-N 0 0 448.475 2.607 50 30 IFEARN C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000009641611 569555754 /nfs/dbraw/zinc/55/57/54/569555754.db2.gz NYWQQSJLVUCOPT-OAHLLOKOSA-N 0 0 435.575 2.758 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2C1=O ZINC000009701507 569561235 /nfs/dbraw/zinc/56/12/35/569561235.db2.gz ZYDNLFYIULQWAY-ZDUSSCGKSA-N 0 0 435.436 2.611 50 30 IFEARN C=CCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 ZINC000009713570 569562674 /nfs/dbraw/zinc/56/26/74/569562674.db2.gz XCIGZQPMROFIOU-GOSISDBHSA-N 0 0 448.614 2.895 50 30 IFEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3cc(S(N)(=O)=O)ccc3n2C)cc1 ZINC000009714814 569562886 /nfs/dbraw/zinc/56/28/86/569562886.db2.gz NNQNLVJCXSCPFT-UHFFFAOYSA-N 0 0 443.554 2.568 50 30 IFEARN CCOC(=O)C1=C(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000009949337 569574265 /nfs/dbraw/zinc/57/42/65/569574265.db2.gz 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C=CCOC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340792 123251107 /nfs/dbraw/zinc/25/11/07/123251107.db2.gz XEYCMQHRHSSKKF-NRFANRHFSA-N 0 0 428.552 2.763 50 30 IFEARN CO/N=C(\Cn1ncc(N2CCOCC2)c(Br)c1=O)c1ccc(Cl)cc1 ZINC000001386890 132244843 /nfs/dbraw/zinc/24/48/43/132244843.db2.gz HZXUGRURTZDLEJ-KGENOOAVSA-N 0 0 441.713 2.547 50 30 IFEARN COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000010542613 132336182 /nfs/dbraw/zinc/33/61/82/132336182.db2.gz IAQODARGBPKJII-UHFFFAOYSA-N 0 0 439.537 2.947 50 30 IFEARN CC(C)Cc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013608453 132351596 /nfs/dbraw/zinc/35/15/96/132351596.db2.gz SDZCRPUVJBLLPE-UHFFFAOYSA-N 0 0 439.604 2.747 50 30 IFEARN Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c1C#N ZINC000019055342 259085280 /nfs/dbraw/zinc/08/52/80/259085280.db2.gz VDMCODSAOQLNSR-HSZRJFAPSA-N 0 0 429.436 2.748 50 30 IFEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000100501177 517729029 /nfs/dbraw/zinc/72/90/29/517729029.db2.gz HDVQWUCDHSQNGG-QQZPLFJDSA-N 0 0 441.469 2.917 50 30 IFEARN C#CCN(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Cc1ccc(C)cc1 ZINC000057991455 518254846 /nfs/dbraw/zinc/25/48/46/518254846.db2.gz ZGIMQPNNIMSWNJ-UHFFFAOYSA-N 0 0 438.553 2.540 50 30 IFEARN C#CCN1c2ccccc2[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3c2c(=O)[nH]c(=O)n3C)C1=O ZINC000101859421 518273267 /nfs/dbraw/zinc/27/32/67/518273267.db2.gz DNVPZORCUZTJNI-KRWDZBQOSA-N 0 0 444.878 2.987 50 30 IFEARN C#CCOc1c(I)cc(C=C2NC(=S)N(C)C2=O)cc1OCC ZINC000033424588 518318039 /nfs/dbraw/zinc/31/80/39/518318039.db2.gz LDQBBXWAVRKMEL-XYOKQWHBSA-N 0 0 442.278 2.801 50 30 IFEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)cc1OC ZINC000020728463 518331255 /nfs/dbraw/zinc/33/12/55/518331255.db2.gz QYLCTSQPCFCGKD-CQSZACIVSA-N 0 0 429.440 2.991 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009579776 518343815 /nfs/dbraw/zinc/34/38/15/518343815.db2.gz 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/nfs/dbraw/zinc/08/50/52/524085052.db2.gz LRCCXULRMICVSD-NRFANRHFSA-N 0 0 447.495 2.570 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000013688577 524171650 /nfs/dbraw/zinc/17/16/50/524171650.db2.gz JBTHSXUJAFFEFE-NRFANRHFSA-N 0 0 449.511 2.911 50 30 IFEARN C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012870677 524243167 /nfs/dbraw/zinc/24/31/67/524243167.db2.gz XWMYRDORFMJNLB-GOSISDBHSA-N 0 0 426.542 2.595 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000013176286 524335551 /nfs/dbraw/zinc/33/55/51/524335551.db2.gz SRXUFPVRMLGELQ-VMDIXPSDSA-N 0 0 443.594 2.905 50 30 IFEARN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000013556381 524336125 /nfs/dbraw/zinc/33/61/25/524336125.db2.gz SRXUFPVRMLGELQ-RXUIDFICSA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000013555655 524376908 /nfs/dbraw/zinc/37/69/08/524376908.db2.gz 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50 30 IFEARN Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000013683117 525537675 /nfs/dbraw/zinc/53/76/75/525537675.db2.gz CCKGBYDPIJWDON-UHFFFAOYSA-N 0 0 433.555 2.516 50 30 IFEARN Cc1ccc(S(=O)(=O)NN/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000013638371 525580071 /nfs/dbraw/zinc/58/00/71/525580071.db2.gz KZKYVQONEAEUIV-UHFFFAOYSA-N 0 0 429.523 2.614 50 30 IFEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)c1C#N ZINC000012526966 525678568 /nfs/dbraw/zinc/67/85/68/525678568.db2.gz PAIYJBNPDRYRGP-QFIPXVFZSA-N 0 0 445.498 2.956 50 30 IFEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)c1C#N ZINC000012483284 525680630 /nfs/dbraw/zinc/68/06/30/525680630.db2.gz DMPJLIUTLZVQKM-MRXNPFEDSA-N 0 0 429.550 2.988 50 30 IFEARN COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)c1 ZINC000002256618 525774365 /nfs/dbraw/zinc/77/43/65/525774365.db2.gz NHXWXCXEMAUAQW-BMAFUFKNSA-N 0 0 444.495 2.966 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000009450809 525953089 /nfs/dbraw/zinc/95/30/89/525953089.db2.gz GMXGKUIUZPUYLI-IRVOCUCSSA-N 0 0 430.551 2.751 50 30 IFEARN C[C@@H](Oc1ccccc1C#N)C(=O)NCCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C1CC1 ZINC000058185588 525955169 /nfs/dbraw/zinc/95/51/69/525955169.db2.gz MZZOUBVYQRQEAP-QZTJIDSGSA-N 0 0 446.507 2.772 50 30 IFEARN COc1cccc(CNC(=O)CC[C@@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)c1 ZINC000012706018 525968523 /nfs/dbraw/zinc/96/85/23/525968523.db2.gz FJFBONZZPQBQKC-KRWDZBQOSA-N 0 0 428.529 2.982 50 30 IFEARN COc1cccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894574 526138107 /nfs/dbraw/zinc/13/81/07/526138107.db2.gz LNAFOSRCYQULOM-ZPTLURPKSA-N 0 0 430.551 2.929 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313689 526138503 /nfs/dbraw/zinc/13/85/03/526138503.db2.gz QCDVEZLSLHNPQJ-VAIHUBBGSA-N 0 0 446.550 2.548 50 30 IFEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000030255235 526275275 /nfs/dbraw/zinc/27/52/75/526275275.db2.gz URCPSOMTNLEAIH-UHFFFAOYSA-N 0 0 426.496 2.862 50 30 IFEARN O=C(NCCc1ccccc1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000067342113 526427158 /nfs/dbraw/zinc/42/71/58/526427158.db2.gz YRJIDCOGLMPSQF-ZWKOTPCHSA-N 0 0 449.985 2.802 50 30 IFEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000040288524 526475354 /nfs/dbraw/zinc/47/53/54/526475354.db2.gz FVMMJZQATJLDGJ-QHCPKHFHSA-N 0 0 448.479 2.742 50 30 IFEARN N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000035500502 526649975 /nfs/dbraw/zinc/64/99/75/526649975.db2.gz KSMOZVCJPUBNER-UHFFFAOYSA-N 0 0 434.521 2.656 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)s1 ZINC000102882881 526688170 /nfs/dbraw/zinc/68/81/70/526688170.db2.gz GROYESYGPPBZNY-GHNGSUTGSA-N 0 0 445.516 2.653 50 30 IFEARN N#Cc1cccc(NC(=O)Cn2nc3c(N4CCCCC4)nc4ccccc4n3c2=O)c1 ZINC000035425474 526718590 /nfs/dbraw/zinc/71/85/90/526718590.db2.gz GPAYEJHODUMWCT-UHFFFAOYSA-N 0 0 427.468 2.545 50 30 IFEARN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314174 526980873 /nfs/dbraw/zinc/98/08/73/526980873.db2.gz OGCXPNVUUKUQHM-QNWGQDPCSA-N 0 0 434.514 2.502 50 30 IFEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1 ZINC000013569246 527135837 /nfs/dbraw/zinc/13/58/37/527135837.db2.gz VRQKLUSUPQSKPV-UHFFFAOYSA-N 0 0 446.941 2.828 50 30 IFEARN O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090731047 527191186 /nfs/dbraw/zinc/19/11/86/527191186.db2.gz WTSAAAZTCHNEER-UHFFFAOYSA-N 0 0 427.400 2.936 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314239 527228485 /nfs/dbraw/zinc/22/84/85/527228485.db2.gz MCCRUAQZZGEOSB-PKBLUPHSSA-N 0 0 436.505 2.805 50 30 IFEARN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315303 527275388 /nfs/dbraw/zinc/27/53/88/527275388.db2.gz UZQYWUMCLOYHFA-RRQHQGNBSA-N 0 0 432.542 2.708 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Cl)c2c(c1)OCCO2 ZINC000035421682 527369371 /nfs/dbraw/zinc/36/93/71/527369371.db2.gz PNLCRSRIFYCWTE-UHFFFAOYSA-N 0 0 435.889 2.834 50 30 IFEARN O=c1/c(=C\c2ccc([N+](=O)[O-])cc2)sc2n1[C@H](c1ccccc1)C1=C(CCCC1=O)N=2 ZINC000008433060 527433090 /nfs/dbraw/zinc/43/30/90/527433090.db2.gz PPDJWJDBXCCVRO-UBXANZILSA-N 0 0 431.473 2.877 50 30 IFEARN Cn1nc(C(=O)N2NC(C(F)F)=C[C@]2(O)C(F)F)c(Br)c1C(F)(F)F ZINC000019633092 527543992 /nfs/dbraw/zinc/54/39/92/527543992.db2.gz CHRSBSBCSQDXPE-JTQLQIEISA-N 0 0 441.101 2.622 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1 ZINC000245328695 527662494 /nfs/dbraw/zinc/66/24/94/527662494.db2.gz WNIARNRLBVSFSA-AYSBOSTJSA-N 0 0 435.354 2.774 50 30 IFEARN CCN(CC)C(=O)CN1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000006760283 535433410 /nfs/dbraw/zinc/43/34/10/535433410.db2.gz WBWMJICBDLKXQN-UHFFFAOYSA-N 0 0 427.593 2.918 50 30 IFEARN CC[C@@H](C)NC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1 ZINC000013625324 535568936 /nfs/dbraw/zinc/56/89/36/535568936.db2.gz JFAAOLJCKZVPRJ-QGZVFWFLSA-N 0 0 425.577 2.594 50 30 IFEARN Cc1ccc(S(=O)(=O)N/N=C2/c3ccccc3N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000000821928 555564170 /nfs/dbraw/zinc/56/41/70/555564170.db2.gz HBHLBVHNWBMPRC-LVWGJNHUSA-N 0 0 448.504 2.663 50 30 IFEARN COc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(OC)cc3)C=C2)cc1 ZINC000001232267 555686960 /nfs/dbraw/zinc/68/69/60/555686960.db2.gz QWGUKPKTROBDLK-UHFFFAOYSA-N 0 0 446.506 2.789 50 30 IFEARN COc1cc(/C=N/N=C2\NC(=O)CS2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000002157655 555750632 /nfs/dbraw/zinc/75/06/32/555750632.db2.gz DOMVFDRZTRQXBL-DJKKODMXSA-N 0 0 439.902 2.669 50 30 IFEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002335602 555769493 /nfs/dbraw/zinc/76/94/93/555769493.db2.gz QARJKQBPOCLQMS-MZJWZYIUSA-N 0 0 431.500 2.989 50 30 IFEARN C=CCN1CCN(C(=O)c2csc(CN3CCN(c4ccc(F)cc4)CC3)n2)CC1 ZINC000034682451 555816398 /nfs/dbraw/zinc/81/63/98/555816398.db2.gz FPGWOIWLMNOMDL-UHFFFAOYSA-N 0 0 429.565 2.548 50 30 IFEARN CCOC(=O)Cc1cc(C(=NNc2ccccc2)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004265542 555980484 /nfs/dbraw/zinc/98/04/84/555980484.db2.gz UIUROIZYQUTQIH-QOCHGBHMSA-N 0 0 444.400 2.988 50 30 IFEARN CS(=O)(=O)N(Cc1ccco1)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000002716152 556130527 /nfs/dbraw/zinc/13/05/27/556130527.db2.gz PBXHGCOYJAGSPY-MRXNPFEDSA-N 0 0 426.494 2.852 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008738410 556205006 /nfs/dbraw/zinc/20/50/06/556205006.db2.gz FHWAVXZREVXMDN-HXUWFJFHSA-N 0 0 427.453 2.937 50 30 IFEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008779535 556214589 /nfs/dbraw/zinc/21/45/89/556214589.db2.gz RGTLMABTBDAONM-NRFANRHFSA-N 0 0 440.496 2.979 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 ZINC000008837497 556226071 /nfs/dbraw/zinc/22/60/71/556226071.db2.gz VXOYTDJTKIPFPF-QFIPXVFZSA-N 0 0 449.507 2.557 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000009019694 556241181 /nfs/dbraw/zinc/24/11/81/556241181.db2.gz JHSAVOGBOBCNPG-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000009370471 556286172 /nfs/dbraw/zinc/28/61/72/556286172.db2.gz OLOWPCQQIOWHFM-QFIPXVFZSA-N 0 0 436.508 2.996 50 30 IFEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1 ZINC000014015540 556355596 /nfs/dbraw/zinc/35/55/96/556355596.db2.gz ZGCRAAAOULPRGQ-QFIPXVFZSA-N 0 0 443.525 2.899 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1 ZINC000011913769 556376199 /nfs/dbraw/zinc/37/61/99/556376199.db2.gz VLQVCYPWTCDADF-BEFAXECRSA-N 0 0 429.469 2.900 50 30 IFEARN O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1 ZINC000014247039 556406858 /nfs/dbraw/zinc/40/68/58/556406858.db2.gz YLLBLTPGXHJXLR-UHFFFAOYSA-N 0 0 448.932 2.569 50 30 IFEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(-c3csc(C)n3)cc2)cc1 ZINC000032865882 556451367 /nfs/dbraw/zinc/45/13/67/556451367.db2.gz KVVLMGMNFYXKKI-UHFFFAOYSA-N 0 0 425.535 2.960 50 30 IFEARN C#CCOc1ccccc1CNC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 ZINC000072285295 556476957 /nfs/dbraw/zinc/47/69/57/556476957.db2.gz PYCJGLQIRDZGCM-UHFFFAOYSA-N 0 0 427.464 2.878 50 30 IFEARN CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013153531 556493055 /nfs/dbraw/zinc/49/30/55/556493055.db2.gz XMLZOBJBMAEUEF-MAVBTGMRSA-N 0 0 443.525 2.980 50 30 IFEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)O[C@@H](C)C2)cs1 ZINC000032885693 556510231 /nfs/dbraw/zinc/51/02/31/556510231.db2.gz IYEMKDZEXNMSGZ-BETUJISGSA-N 0 0 429.546 2.500 50 30 IFEARN C=CCc1ccc(OC[C@@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)c(OC)c1 ZINC000032907341 556559189 /nfs/dbraw/zinc/55/91/89/556559189.db2.gz MWZARXXYKAGRQS-INIZCTEOSA-N 0 0 426.469 2.591 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000033936421 556570017 /nfs/dbraw/zinc/57/00/17/556570017.db2.gz FWSHVILWFZJKJE-ZQBYOIRZSA-N 0 0 443.496 2.880 50 30 IFEARN N#CCCN1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 ZINC000019770765 556576096 /nfs/dbraw/zinc/57/60/96/556576096.db2.gz FHDVDIWXMYFFBW-NRFANRHFSA-N 0 0 432.977 2.891 50 30 IFEARN O=C(CSc1ncnc2sccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034886258 556585613 /nfs/dbraw/zinc/58/56/13/556585613.db2.gz VIOMHVMOSKBFOE-UHFFFAOYSA-N 0 0 447.567 2.893 50 30 IFEARN COC(=O)C(C(C)=O)=C1C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O ZINC000100563023 556620387 /nfs/dbraw/zinc/62/03/87/556620387.db2.gz FZLHLVFJKMISJL-LOKSUBMMSA-N 0 0 425.462 2.674 50 30 IFEARN C=CCN1C2=C(C(=O)N(CCc3ccccn3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000033669583 556620433 /nfs/dbraw/zinc/62/04/33/556620433.db2.gz ZYFCGYUACXZFBU-QFIPXVFZSA-N 0 0 434.496 2.690 50 30 IFEARN C=CCn1c(CCCc2ccccc2)nnc1N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000239667356 556682081 /nfs/dbraw/zinc/68/20/81/556682081.db2.gz BPSOBRXXTDWPLT-UHFFFAOYSA-N 0 0 443.559 2.643 50 30 IFEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1 ZINC000018219689 556687382 /nfs/dbraw/zinc/68/73/82/556687382.db2.gz DLGJZDKRWHWRNQ-SFHVURJKSA-N 0 0 445.475 2.747 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000013727242 556718631 /nfs/dbraw/zinc/71/86/31/556718631.db2.gz HFBRJSJYCCEECT-NRFANRHFSA-N 0 0 440.471 2.745 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1F ZINC000013726157 556719329 /nfs/dbraw/zinc/71/93/29/556719329.db2.gz RNENADPGJJAQSR-LJQANCHMSA-N 0 0 446.500 2.806 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000013730348 556720562 /nfs/dbraw/zinc/72/05/62/556720562.db2.gz UTVDAURYNFCNTC-NRFANRHFSA-N 0 0 449.511 2.911 50 30 IFEARN COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCCn1ccnc1 ZINC000013733686 556722442 /nfs/dbraw/zinc/72/24/42/556722442.db2.gz KLMNZGSQTSXNCK-OAQYLSRUSA-N 0 0 449.511 2.911 50 30 IFEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc4c(c3)OCO4)S2)cc1 ZINC000096545065 556829185 /nfs/dbraw/zinc/82/91/85/556829185.db2.gz HGYPTMYFKAPCEA-IJCFDHGGSA-N 0 0 441.465 2.792 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000019633646 556833793 /nfs/dbraw/zinc/83/37/93/556833793.db2.gz GZSFKJPQRLRXNY-WILYLXEWSA-N 0 0 441.480 2.649 50 30 IFEARN COCCCNC(=O)COc1ccc2c(c1)O/C(=C/c1cccc(OC)c1OC)C2=O ZINC000526052333 556849135 /nfs/dbraw/zinc/84/91/35/556849135.db2.gz CJJWLFWFTPUXSY-UDWIEESQSA-N 0 0 427.453 2.852 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000020079577 556978609 /nfs/dbraw/zinc/97/86/09/556978609.db2.gz NAIYQJQKOIZVKR-HXUWFJFHSA-N 0 0 442.899 2.956 50 30 IFEARN COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(C)c2C)[nH]1 ZINC000020294188 557006294 /nfs/dbraw/zinc/00/62/94/557006294.db2.gz OXFWIDFEDFKCOX-DNTJNYDQSA-N 0 0 448.940 2.994 50 30 IFEARN Cc1ccc(S(=O)(=O)NCC/N=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000020368292 557012143 /nfs/dbraw/zinc/01/21/43/557012143.db2.gz PKJDYCBXRZLUDZ-VXLYETTFSA-N 0 0 425.304 2.884 50 30 IFEARN COc1ccc(OC)c(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)c1 ZINC000023150130 557027719 /nfs/dbraw/zinc/02/77/19/557027719.db2.gz SWJJUCQQULHUPK-UHFFFAOYSA-N 0 0 449.555 2.531 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)c1 ZINC000046131247 557039860 /nfs/dbraw/zinc/03/98/60/557039860.db2.gz UCCBXQHDHGYNKQ-QGZVFWFLSA-N 0 0 425.441 2.579 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(C)c2)c1 ZINC000046133842 557040503 /nfs/dbraw/zinc/04/05/03/557040503.db2.gz FDMZQHIXJVLSRI-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)cc(C)c2)c1 ZINC000046134588 557041220 /nfs/dbraw/zinc/04/12/20/557041220.db2.gz SUPOFLBTWGENTF-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046132656 557042643 /nfs/dbraw/zinc/04/26/43/557042643.db2.gz LTPUPKGJVXTVML-LJQANCHMSA-N 0 0 438.484 2.793 50 30 IFEARN CCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000098043471 557045787 /nfs/dbraw/zinc/04/57/87/557045787.db2.gz NYLJPFFVCHIUFS-UHFFFAOYSA-N 0 0 428.489 2.983 50 30 IFEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccc(Br)c2)c2ccccc21 ZINC000033272484 557050058 /nfs/dbraw/zinc/05/00/58/557050058.db2.gz JHOMPGZVHAFJIC-UHFFFAOYSA-N 0 0 442.313 2.818 50 30 IFEARN CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)N(CCC#N)c2ccccc2F)c1C ZINC000022988644 557055975 /nfs/dbraw/zinc/05/59/75/557055975.db2.gz JSGFZQLCAQXVBT-UHFFFAOYSA-N 0 0 429.448 2.911 50 30 IFEARN N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(C#N)c1C1CC1 ZINC000113564692 557117553 /nfs/dbraw/zinc/11/75/53/557117553.db2.gz AHLFJJQPJLPFED-OAHLLOKOSA-N 0 0 434.437 2.617 50 30 IFEARN CCOC(=O)C[C@@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)c1ccc(OC)cc1 ZINC000098087253 557123796 /nfs/dbraw/zinc/12/37/96/557123796.db2.gz MORDZGNJDALTCF-OAHLLOKOSA-N 0 0 439.497 2.765 50 30 IFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)COc1ccc(Cl)cc1 ZINC000100874710 557197025 /nfs/dbraw/zinc/19/70/25/557197025.db2.gz ZNXBBDBXJTWVLK-UZYVYHOESA-N 0 0 437.930 2.696 50 30 IFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000100874667 557197058 /nfs/dbraw/zinc/19/70/58/557197058.db2.gz SGBNYFARFGXXGU-UZYVYHOESA-N 0 0 430.536 2.887 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(OCCCC)c1 ZINC000100875682 557197233 /nfs/dbraw/zinc/19/72/33/557197233.db2.gz BENYJVRRQSLQEY-LNVKXUELSA-N 0 0 443.550 2.903 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100895817 557199287 /nfs/dbraw/zinc/19/92/87/557199287.db2.gz JDUXAOOJCKRNMI-UFIXSJTLSA-N 0 0 435.502 2.863 50 30 IFEARN N#C/C(C(N)=O)=c1/s/c(=C/c2ccc(-c3cccc(Cl)c3)o2)c(=O)n1-c1ccccc1 ZINC000100988725 557209346 /nfs/dbraw/zinc/20/93/46/557209346.db2.gz SSFYDZTXMIQOSG-BWSDHSEPSA-N 0 0 447.903 2.801 50 30 IFEARN CC(=O)OCC(C)=C1C(=O)C(=O)C2C(C1=O)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000100058605 557239193 /nfs/dbraw/zinc/23/91/93/557239193.db2.gz OQMXWVLDSYRANX-ZIIFSUOHSA-N 0 0 448.512 2.585 50 30 IFEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc(I)c1O ZINC000018195933 557247920 /nfs/dbraw/zinc/24/79/20/557247920.db2.gz FTHPFDGDFZZNRN-AWEZNQCLSA-N 0 0 438.225 2.619 50 30 IFEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1 ZINC000100570198 557265069 /nfs/dbraw/zinc/26/50/69/557265069.db2.gz ADOGPUFGFUQERC-IPVOUAOMSA-N 0 0 425.510 2.784 50 30 IFEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000101219109 557265909 /nfs/dbraw/zinc/26/59/09/557265909.db2.gz LCTDSWJUHMUGLZ-XGIGFIBQSA-N 0 0 429.523 2.890 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000101288195 557268633 /nfs/dbraw/zinc/26/86/33/557268633.db2.gz YTJLYKFZLKGXOE-JBCNATCCSA-N 0 0 438.480 2.598 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299875 557270862 /nfs/dbraw/zinc/27/08/62/557270862.db2.gz AVBSOGSGJRMHHK-QSDHIIRHSA-N 0 0 429.567 2.597 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300724 557271084 /nfs/dbraw/zinc/27/10/84/557271084.db2.gz XMEWTNZMACLBMM-ZRFXMRQPSA-N 0 0 434.514 2.678 50 30 IFEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101305025 557271443 /nfs/dbraw/zinc/27/14/43/557271443.db2.gz MIIRLCWGZCGXFZ-ZYGCFWSJSA-N 0 0 432.523 2.727 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 ZINC000101305972 557271448 /nfs/dbraw/zinc/27/14/48/557271448.db2.gz AEOHWAMJNNNITR-UGJKGHESSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314234 557272482 /nfs/dbraw/zinc/27/24/82/557272482.db2.gz MCCRUAQZZGEOSB-OLRZEJHZSA-N 0 0 436.505 2.805 50 30 IFEARN CN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCCO4)S/C1=N/c1nccs1 ZINC000101495980 557289620 /nfs/dbraw/zinc/28/96/20/557289620.db2.gz ANODLYAEGQEEHU-NJOYJYIGSA-N 0 0 426.479 2.990 50 30 IFEARN CCOC(=O)C(C(=O)c1ccccc1)=C(N)NC(=N)Nc1nc(C)c2ccc(C)cc2n1 ZINC000101778792 557295695 /nfs/dbraw/zinc/29/56/95/557295695.db2.gz ONKOOASRAIBBHK-ZZEZOPTASA-N 0 0 432.484 2.590 50 30 IFEARN CCCCCCCCn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000102296343 557300831 /nfs/dbraw/zinc/30/08/31/557300831.db2.gz VIVSQGLAXMDHRG-UHFFFAOYSA-N 0 0 437.504 2.552 50 30 IFEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000002877152 557315909 /nfs/dbraw/zinc/31/59/09/557315909.db2.gz RDNQEQNFOSBTCV-UHFFFAOYSA-N 0 0 427.442 2.870 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000102438563 557322903 /nfs/dbraw/zinc/32/29/03/557322903.db2.gz BOKRSOQLMLCJBU-MOBKVPTQSA-N 0 0 436.508 2.839 50 30 IFEARN CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000014244132 557327998 /nfs/dbraw/zinc/32/79/98/557327998.db2.gz KBKVUBLESBLTRD-UHFFFAOYSA-N 0 0 426.498 2.556 50 30 IFEARN CCOC(=O)C1=C(COc2ccc(C#N)cc2OC)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000014249396 557330163 /nfs/dbraw/zinc/33/01/63/557330163.db2.gz RQORYPBJMXNNLY-NRFANRHFSA-N 0 0 437.452 2.826 50 30 IFEARN C=CCN1C(=O)/C(=C\c2c(NCCCOCC)nc3ccccn3c2=O)SC1=S ZINC000033350054 557334038 /nfs/dbraw/zinc/33/40/38/557334038.db2.gz IYUALSQBODLMGN-FYWRMAATSA-N 0 0 430.555 2.920 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000102495399 557335617 /nfs/dbraw/zinc/33/56/17/557335617.db2.gz ADZDURRKDMPRIO-OBVHCKHUSA-N 0 0 442.479 2.746 50 30 IFEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CNC(=O)c2ccc(C)cc2)nc1C ZINC000024969102 557340254 /nfs/dbraw/zinc/34/02/54/557340254.db2.gz MVZLIQPABFUGBS-UHFFFAOYSA-N 0 0 428.543 2.862 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102509357 557349314 /nfs/dbraw/zinc/34/93/14/557349314.db2.gz VOJFMEGYNWQWDE-SELCWUDQSA-N 0 0 445.516 2.653 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)c1 ZINC000102518553 557351102 /nfs/dbraw/zinc/35/11/02/557351102.db2.gz RPFVTAGCUVIVBU-MRJHHRETSA-N 0 0 440.496 2.741 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102527815 557354054 /nfs/dbraw/zinc/35/40/54/557354054.db2.gz KHFACHTVVJFUEG-NHFXJNLRSA-N 0 0 441.915 2.879 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccccc2)cc1 ZINC000102591740 557357011 /nfs/dbraw/zinc/35/70/11/557357011.db2.gz VGRCMWDUSCYTCW-SBONIWPVSA-N 0 0 444.578 2.577 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000102600190 557357847 /nfs/dbraw/zinc/35/78/47/557357847.db2.gz UYQBRZKVAVGRDQ-MRJHHRETSA-N 0 0 440.471 2.675 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102668271 557362575 /nfs/dbraw/zinc/36/25/75/557362575.db2.gz ZUWPWSBLWYMZLJ-NHFXJNLRSA-N 0 0 427.453 2.517 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(F)c2)cc1 ZINC000102669354 557362802 /nfs/dbraw/zinc/36/28/02/557362802.db2.gz SVDXQRDUGHOGQM-LNQCCUSDSA-N 0 0 434.514 2.678 50 30 IFEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102707476 557367259 /nfs/dbraw/zinc/36/72/59/557367259.db2.gz XSDLAOAFAGPKPJ-JBCNATCCSA-N 0 0 440.496 2.741 50 30 IFEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000102743703 557376683 /nfs/dbraw/zinc/37/66/83/557376683.db2.gz IVOKPFFPOWDHBI-LFVOPCPISA-N 0 0 446.887 2.696 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000102737232 557379475 /nfs/dbraw/zinc/37/94/75/557379475.db2.gz MXCKWFWLGSMXIV-LFVOPCPISA-N 0 0 446.500 2.650 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000102858369 557399205 /nfs/dbraw/zinc/39/92/05/557399205.db2.gz MIODIZCPIQZKNQ-IBOXJLQUSA-N 0 0 447.241 2.771 50 30 IFEARN CCOC(=O)c1sc(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nc1O ZINC000102860690 557401386 /nfs/dbraw/zinc/40/13/86/557401386.db2.gz AAEAAAJSWLQXAB-INIZCTEOSA-N 0 0 435.527 2.626 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)s1 ZINC000102862335 557402977 /nfs/dbraw/zinc/40/29/77/557402977.db2.gz UDTWDHJQEOYAFT-SELCWUDQSA-N 0 0 445.516 2.653 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000102929427 557410827 /nfs/dbraw/zinc/41/08/27/557410827.db2.gz LHSQAEPYOGJIOF-IBOXJLQUSA-N 0 0 447.241 2.771 50 30 IFEARN CCc1ccc([C@H](C#N)N(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000408516999 557411859 /nfs/dbraw/zinc/41/18/59/557411859.db2.gz JRLLAESYDZDUEL-FQEVSTJZSA-N 0 0 444.557 2.978 50 30 IFEARN O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccn2)N1 ZINC000103047823 557416639 /nfs/dbraw/zinc/41/66/39/557416639.db2.gz ZRFQVLCSKNLVJP-IRFCIJBXSA-N 0 0 435.439 2.865 50 30 IFEARN C=CCN1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)N(CCCC)C1=O ZINC000103840829 557441722 /nfs/dbraw/zinc/44/17/22/557441722.db2.gz SVNQITLKSYXFCI-OBGWFSINSA-N 0 0 437.500 2.557 50 30 IFEARN CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000118927852 557494969 /nfs/dbraw/zinc/49/49/69/557494969.db2.gz DCSFDYNORBQIEW-RARQMUBXSA-N 0 0 446.540 2.923 50 30 IFEARN N#Cc1cc([N+](=O)[O-])c(NCc2ccc(C(N)=O)cc2)cc1NCc1ccc(C(N)=O)cc1 ZINC000225816095 557780406 /nfs/dbraw/zinc/78/04/06/557780406.db2.gz KGBOXBZIGXYCAL-UHFFFAOYSA-N 0 0 444.451 2.888 50 30 IFEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(Br)ccc1NC2=O ZINC000000850195 557830619 /nfs/dbraw/zinc/83/06/19/557830619.db2.gz ICFHTYYNVQGONA-FQEVSTJZSA-N 0 0 447.285 2.656 50 30 IFEARN C=CCN1c2c(c(=O)oc3ccccc23)[C@]2(C1=O)c1ccccc1OC(N)=C2C(=O)OCC ZINC000001050558 562920132 /nfs/dbraw/zinc/92/01/32/562920132.db2.gz CEAKLTKTWVZFQW-RUZDIDTESA-N 0 0 444.443 2.738 50 30 IFEARN C=CCn1c(=O)c2c(nc1S[C@@H](CCO)C(=O)NCc1ccco1)sc1c2CCC1 ZINC000001802823 562924741 /nfs/dbraw/zinc/92/47/41/562924741.db2.gz VZLYKWDWDDUGPC-INIZCTEOSA-N 0 0 445.566 2.885 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009579481 562973463 /nfs/dbraw/zinc/97/34/63/562973463.db2.gz JOUVMXMFQXLNKZ-PNAOSSHLSA-N 0 0 446.550 2.764 50 30 IFEARN C[C@H](NC(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009860457 562977530 /nfs/dbraw/zinc/97/75/30/562977530.db2.gz YSSRYQXLQDZDLL-KYNGSXCRSA-N 0 0 429.567 2.596 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCc1ccccc1Cl ZINC000009860472 562977601 /nfs/dbraw/zinc/97/76/01/562977601.db2.gz GOXPIKLQOUMMNN-ZWKOTPCHSA-N 0 0 449.985 2.688 50 30 IFEARN O=S(=O)(N=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1 ZINC000013152920 562985519 /nfs/dbraw/zinc/98/55/19/562985519.db2.gz RYSCKOFWCZFIGX-UHFFFAOYSA-N 0 0 441.488 2.700 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000015894564 563018305 /nfs/dbraw/zinc/01/83/05/563018305.db2.gz FSNVEWXSIOZVMV-SRNIZGDFSA-N 0 0 444.578 2.794 50 30 IFEARN 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Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc(C#N)c(C#N)nc32)cc1 ZINC000001320771 568779834 /nfs/dbraw/zinc/77/98/34/568779834.db2.gz YKXJQTWLRKHRSM-UHFFFAOYSA-N 0 0 428.477 2.946 50 30 IFEARN C=CCn1c(SCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)nnc1-c1cccnc1 ZINC000009695094 568819249 /nfs/dbraw/zinc/81/92/49/568819249.db2.gz BSDIJITZIZATNS-UHFFFAOYSA-N 0 0 434.481 2.531 50 30 IFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC(C)(C)C)=C(C)OC(N)=C2C(=O)OCC ZINC000000989151 568832614 /nfs/dbraw/zinc/83/26/14/568832614.db2.gz ZVHCGTNMQGCMGA-DEOSSOPVSA-N 0 0 440.496 2.836 50 30 IFEARN C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCCO ZINC000001895728 568834377 /nfs/dbraw/zinc/83/43/77/568834377.db2.gz CUVCWLWVERKCDC-UHFFFAOYSA-N 0 0 435.600 2.957 50 30 IFEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCSCC2)SC1=S ZINC000002409565 568835782 /nfs/dbraw/zinc/83/57/82/568835782.db2.gz VUFHCHVOGUHAEB-PTNGSMBKSA-N 0 0 444.607 2.943 50 30 IFEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2C)cc1OC ZINC000015828189 568841277 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30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000006445602 568907519 /nfs/dbraw/zinc/90/75/19/568907519.db2.gz RSYLEQPYDDWENX-MRXNPFEDSA-N 0 0 447.241 2.928 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1 ZINC000245327368 568915038 /nfs/dbraw/zinc/91/50/38/568915038.db2.gz OVKZVYYHRRGHMQ-PZRAAZOCSA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(N2/C(=N/C(=O)[C@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000245326360 568915040 /nfs/dbraw/zinc/91/50/40/568915040.db2.gz JOUVMXMFQXLNKZ-MEWGFUKLSA-N 0 0 446.550 2.764 50 30 IFEARN N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(CO)ccc43)CC1)CCCC2 ZINC000036357456 569084586 /nfs/dbraw/zinc/08/45/86/569084586.db2.gz ZWWSQBSPQQKDIO-HSZRJFAPSA-N 0 0 445.523 2.754 50 30 IFEARN N#Cc1ccc(C(=O)N2CCC(COc3ccc(C(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000065180029 569113605 /nfs/dbraw/zinc/11/36/05/569113605.db2.gz YLRXHVKLDGUGRX-UHFFFAOYSA-N 0 0 433.508 2.962 50 30 IFEARN Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000065318850 569134468 /nfs/dbraw/zinc/13/44/68/569134468.db2.gz XJHHLTCRRAXGGJ-UHFFFAOYSA-N 0 0 437.481 2.954 50 30 IFEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCC[NH+]2CCCCC2)c1=O ZINC000170624621 569148076 /nfs/dbraw/zinc/14/80/76/569148076.db2.gz REUPFWWTXNIMBU-UHFFFAOYSA-N 0 0 429.517 2.516 50 30 IFEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccccc1 ZINC000002871567 569177490 /nfs/dbraw/zinc/17/74/90/569177490.db2.gz NBAMKNGSEWOAQM-GOSISDBHSA-N 0 0 437.525 2.658 50 30 IFEARN COc1cc2[nH]c3c(ncn(/N=C/c4cc(OC)c(OC)c(OC)c4)c3=O)c2cc1OC ZINC000002121465 569183546 /nfs/dbraw/zinc/18/35/46/569183546.db2.gz ICKHGMYOIAHKNT-YSURURNPSA-N 0 0 438.440 2.803 50 30 IFEARN CN(C)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000252624922 569202948 /nfs/dbraw/zinc/20/29/48/569202948.db2.gz PYELRWMDFZYMKH-UHFFFAOYSA-N 0 0 432.532 2.832 50 30 IFEARN COc1cc(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc(OC)c1OC ZINC000002255614 569216759 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IFEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccc(C)cc2)c1=O ZINC000037558145 519158352 /nfs/dbraw/zinc/15/83/52/519158352.db2.gz SAXGQMSCSDFVEE-UHFFFAOYSA-N 0 0 430.464 2.678 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(CC)cc2)c1=O ZINC000021655839 519162862 /nfs/dbraw/zinc/16/28/62/519162862.db2.gz HQIANJWSSGXZJU-UHFFFAOYSA-N 0 0 441.557 2.853 50 30 IFEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012811622 519253410 /nfs/dbraw/zinc/25/34/10/519253410.db2.gz MRYXCNCVOYVBBK-BBRMVZONSA-N 0 0 448.570 2.688 50 30 IFEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 ZINC000012579706 519332154 /nfs/dbraw/zinc/33/21/54/519332154.db2.gz WKERVAOEEQVJOR-SFHVURJKSA-N 0 0 446.594 2.701 50 30 IFEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c1 ZINC000012579716 519332427 /nfs/dbraw/zinc/33/24/27/519332427.db2.gz WKERVAOEEQVJOR-GOSISDBHSA-N 0 0 446.594 2.701 50 30 IFEARN CCCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000096019496 520051810 /nfs/dbraw/zinc/05/18/10/520051810.db2.gz NKOIIMCRWVYUOF-UHFFFAOYSA-N 0 0 426.496 2.768 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019638154 520210536 /nfs/dbraw/zinc/21/05/36/520210536.db2.gz HINJDGKTYIISTG-GCKAQTDUSA-N 0 0 443.496 2.967 50 30 IFEARN CCOC(=O)C(C#N)=NNc1ccc(Cc2ccc(NN=C(C#N)C(=O)OCC)cc2)cc1 ZINC000008398756 520398671 /nfs/dbraw/zinc/39/86/71/520398671.db2.gz XBVIZWWTHAVHTA-QFYPEMSYSA-N 0 0 446.467 2.987 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020609414 520503172 /nfs/dbraw/zinc/50/31/72/520503172.db2.gz DTYKYOVCJZYUAE-LSKLOWJMSA-N 0 0 428.441 2.771 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000035877272 520503250 /nfs/dbraw/zinc/50/32/50/520503250.db2.gz HWWYTVYXWNZAKO-ONUMYQOESA-N 0 0 428.441 2.771 50 30 IFEARN CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2ccc(Br)c(C)c2)CC1 ZINC000036392884 520519669 /nfs/dbraw/zinc/51/96/69/520519669.db2.gz KVNZPEFJVONBGB-UHFFFAOYSA-N 0 0 446.367 2.904 50 30 IFEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000012412967 521090020 /nfs/dbraw/zinc/09/00/20/521090020.db2.gz PGTHVNOOVOQNSQ-QTCYRWPVSA-N 0 0 425.437 2.787 50 30 IFEARN CCOC(=O)c1nnn(N=Cc2ccc([N+](=O)[O-])cc2)c1OCC(=O)c1ccc(C)cc1 ZINC000033337980 521606030 /nfs/dbraw/zinc/60/60/30/521606030.db2.gz INJLGYDTJNFNPV-UUYOSTAYSA-N 0 0 437.412 2.815 50 30 IFEARN CCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CCCCC2)c(OC)c1 ZINC000095995655 521685560 /nfs/dbraw/zinc/68/55/60/521685560.db2.gz ZWOJXRWLWLCMNB-SFHVURJKSA-N 0 0 429.564 2.598 50 30 IFEARN CN(C)c1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000013571690 522217493 /nfs/dbraw/zinc/21/74/93/522217493.db2.gz RJGSQMPEAPIPQW-JGNZBCPXSA-N 0 0 443.594 2.987 50 30 IFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000035481006 522219199 /nfs/dbraw/zinc/21/91/99/522219199.db2.gz OJLVYHULKQMTCS-UHFFFAOYSA-N 0 0 432.436 2.995 50 30 IFEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009580846 522714687 /nfs/dbraw/zinc/71/46/87/522714687.db2.gz HZZIDQLHJPOTLG-ZPTLURPKSA-N 0 0 446.550 2.513 50 30 IFEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000020421594 522881457 /nfs/dbraw/zinc/88/14/57/522881457.db2.gz UAOSDGWAKRIDJX-FQEVSTJZSA-N 0 0 427.457 2.572 50 30 IFEARN COc1cc([C@H]2CC(=O)N(n3c(C)cc(C)c(C#N)c3=O)C3=C2C(=O)CCC3)ccc1O ZINC000012446016 522959737 /nfs/dbraw/zinc/95/97/37/522959737.db2.gz PJJVEFSCXHRJPC-MRXNPFEDSA-N 0 0 433.464 2.710 50 30 IFEARN CCn1cc(C(=O)Nc2nnc(C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 ZINC000020840551 523302659 /nfs/dbraw/zinc/30/26/59/523302659.db2.gz IMMJBOBYZWHJOU-UHFFFAOYSA-N 0 0 430.509 2.709 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1F ZINC000102752637 523373212 /nfs/dbraw/zinc/37/32/12/523373212.db2.gz NNNIXMKVNLVDFB-YDJIHCHBSA-N 0 0 444.459 2.571 50 30 IFEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN([C@H]3CCS(=O)(=O)C3)C4)C2=O)cc1 ZINC000036596952 523411943 /nfs/dbraw/zinc/41/19/43/523411943.db2.gz OVDFVJHXBIYFMX-WZIKDTQPSA-N 0 0 441.505 2.959 50 30 IFEARN COc1ccc(/C=C2/SC(=O)N(CCNC(=O)COc3ccccc3C#N)C2=O)cc1 ZINC000033477485 523414177 /nfs/dbraw/zinc/41/41/77/523414177.db2.gz XOMJFBHABODULV-XDHOZWIPSA-N 0 0 437.477 2.798 50 30 IFEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN([C@@H]3CCS(=O)(=O)C3)C4)C2=O)cc1 ZINC000054333076 523422787 /nfs/dbraw/zinc/42/27/87/523422787.db2.gz OVDFVJHXBIYFMX-YMBPQHFPSA-N 0 0 441.505 2.959 50 30 IFEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1 ZINC000008809352 523449863 /nfs/dbraw/zinc/44/98/63/523449863.db2.gz ICXGLRCXAIFIKH-FOKLQQMPSA-N 0 0 438.875 2.580 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000018251471 523546788 /nfs/dbraw/zinc/54/67/88/523546788.db2.gz IUSFZFOBVFULRE-PWQQTYEBSA-N 0 0 446.550 2.615 50 30 IFEARN COc1ccc(C(C)=O)cc1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036387036 523791994 /nfs/dbraw/zinc/79/19/94/523791994.db2.gz LEEUEEFYLSDLEO-UHFFFAOYSA-N 0 0 429.498 2.550 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1 ZINC000009488761 523886440 /nfs/dbraw/zinc/88/64/40/523886440.db2.gz BVVGGUUUZZZPCU-DBWZVEGISA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1 ZINC000013556649 523886468 /nfs/dbraw/zinc/88/64/68/523886468.db2.gz UXQYHGFROMJCGB-QZDOXPCSSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC ZINC000009452708 523886546 /nfs/dbraw/zinc/88/65/46/523886546.db2.gz ULZQMLXVJQUVCC-KJODZNIWSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1 ZINC000101313341 523887028 /nfs/dbraw/zinc/88/70/28/523887028.db2.gz BVVGGUUUZZZPCU-QZDOXPCSSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1 ZINC000101300328 523887233 /nfs/dbraw/zinc/88/72/33/523887233.db2.gz HMUDZNXMYCOGQN-QNWGQDPCSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000013554588 523887352 /nfs/dbraw/zinc/88/73/52/523887352.db2.gz XNIUUHWTDJCDGW-NCCQTLTRSA-N 0 0 448.541 2.674 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000004766345 523970442 /nfs/dbraw/zinc/97/04/42/523970442.db2.gz VQYOKPAOCCSANK-WILYLXEWSA-N 0 0 431.460 2.628 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000013571949 524017617 /nfs/dbraw/zinc/01/76/17/524017617.db2.gz JDKWCCCMJWODHU-LDWQBRBQSA-N 0 0 440.587 2.737 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008996881 524106219 /nfs/dbraw/zinc/10/62/19/524106219.db2.gz ORBHBZJOGFSICS-HOGKFDNTSA-N 0 0 436.508 2.839 50 30 IFEARN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000013556940 524243381 /nfs/dbraw/zinc/24/33/81/524243381.db2.gz IGPVIQBUMPLRSZ-VMDIXPSDSA-N 0 0 443.594 2.905 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009488045 524380961 /nfs/dbraw/zinc/38/09/61/524380961.db2.gz NTLHBBKKVOGTTP-BZHIBMDNSA-N 0 0 434.514 2.678 50 30 IFEARN C[C@H]1CCc2ccccc2N1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000025411296 524439315 /nfs/dbraw/zinc/43/93/15/524439315.db2.gz ADWTXGRJFCAYKS-INIZCTEOSA-N 0 0 426.542 2.937 50 30 IFEARN COc1ccccc1CNC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000021354162 524483462 /nfs/dbraw/zinc/48/34/62/524483462.db2.gz DDJSVXDGKVYINT-UHFFFAOYSA-N 0 0 444.491 2.914 50 30 IFEARN Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)c1 ZINC000012273838 524569045 /nfs/dbraw/zinc/56/90/45/524569045.db2.gz COEYXNKIDQCRGM-HQTVGPENSA-N 0 0 438.512 2.744 50 30 IFEARN C[C@H]1CN(S(=O)(=O)CCNC(=O)Nc2cccc(C#Cc3cccs3)c2)C[C@H](C)O1 ZINC000040104558 524654386 /nfs/dbraw/zinc/65/43/86/524654386.db2.gz AWXZNZLHTOYRGK-IRXDYDNUSA-N 0 0 447.582 2.708 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1CCCN1CCOCC1 ZINC000102500504 524803834 /nfs/dbraw/zinc/80/38/34/524803834.db2.gz NWQDKDZAAUMLCQ-NHFXJNLRSA-N 0 0 442.537 2.901 50 30 IFEARN Cc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000012180931 524916295 /nfs/dbraw/zinc/91/62/95/524916295.db2.gz BUFISGHYZHKMEO-UOOAFGRTSA-N 0 0 431.495 2.818 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000102644328 525213052 /nfs/dbraw/zinc/21/30/52/525213052.db2.gz MQISOQVEMDUKTB-LFVOPCPISA-N 0 0 428.872 2.906 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013426785 525218831 /nfs/dbraw/zinc/21/88/31/525218831.db2.gz VAXLWQOWODVJKE-JOCHJYFZSA-N 0 0 436.508 2.914 50 30 IFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1C#N ZINC000035388276 525686389 /nfs/dbraw/zinc/68/63/89/525686389.db2.gz LOBOLFDEHOFHOF-UHFFFAOYSA-N 0 0 435.484 2.607 50 30 IFEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCOCC4)ccc3C2=O)c1OC ZINC000009042900 525767080 /nfs/dbraw/zinc/76/70/80/525767080.db2.gz ZELNXOHMUYERFJ-NDENLUEZSA-N 0 0 425.437 2.558 50 30 IFEARN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000020219209 525791118 /nfs/dbraw/zinc/79/11/18/525791118.db2.gz YWLFUDVVYHKELX-QGZVFWFLSA-N 0 0 431.514 2.572 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000018085454 525952873 /nfs/dbraw/zinc/95/28/73/525952873.db2.gz RMGWVPUCEBTLGP-MEGFUOJSSA-N 0 0 448.541 2.890 50 30 IFEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000012753839 526217194 /nfs/dbraw/zinc/21/71/94/526217194.db2.gz UZPUUKPDTCBQAO-SFHVURJKSA-N 0 0 432.480 2.873 50 30 IFEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000012753834 526217337 /nfs/dbraw/zinc/21/73/37/526217337.db2.gz 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O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000009446812 526605941 /nfs/dbraw/zinc/60/59/41/526605941.db2.gz DBVXCUSQQOMQBN-VMDIXPSDSA-N 0 0 428.579 2.959 50 30 IFEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000013554439 526606101 /nfs/dbraw/zinc/60/61/01/526606101.db2.gz DBVXCUSQQOMQBN-MFHOCOOASA-N 0 0 428.579 2.959 50 30 IFEARN N#Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000012896544 526697601 /nfs/dbraw/zinc/69/76/01/526697601.db2.gz BDUDHFISFZMESC-UHFFFAOYSA-N 0 0 432.402 2.853 50 30 IFEARN N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000035108597 526743232 /nfs/dbraw/zinc/74/32/32/526743232.db2.gz IRUPUUJTSKPPIR-UHFFFAOYSA-N 0 0 434.521 2.656 50 30 IFEARN O=C(CN1CCSc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013068856 526798625 /nfs/dbraw/zinc/79/86/25/526798625.db2.gz JOMDTIPSODNBOY-UHFFFAOYSA-N 0 0 430.555 2.708 50 30 IFEARN Cc1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020573369 526969177 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ZINC000046134130 557040799 /nfs/dbraw/zinc/04/07/99/557040799.db2.gz MHQVSGMMXHRBEK-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046134672 557041242 /nfs/dbraw/zinc/04/12/42/557041242.db2.gz ZKCOGSKCNQOAEE-UHFFFAOYSA-N 0 0 448.882 2.738 50 30 IFEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC ZINC000033271365 557049204 /nfs/dbraw/zinc/04/92/04/557049204.db2.gz LKGFHNOZZTUFPE-MRXNPFEDSA-N 0 0 445.483 2.974 50 30 IFEARN CC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000113562208 557117307 /nfs/dbraw/zinc/11/73/07/557117307.db2.gz KOQLVSSFRIIPNL-QGZVFWFLSA-N 0 0 431.477 2.911 50 30 IFEARN C[C@@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@H](CN5CCN(C(=O)c6ccco6)CC5)[C@H]4C[C@@]13O2 ZINC000049662140 557117366 /nfs/dbraw/zinc/11/73/66/557117366.db2.gz OHCYJPQXQTWFHA-SXFWVLNKSA-N 0 0 428.529 2.707 50 30 IFEARN CC(=O)Oc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1 ZINC000113563998 557117663 /nfs/dbraw/zinc/11/76/63/557117663.db2.gz GBBAMAJQZJDIRS-QGZVFWFLSA-N 0 0 447.476 2.634 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008817499 557124089 /nfs/dbraw/zinc/12/40/89/557124089.db2.gz CCDBFXHAKUYTGW-GOSISDBHSA-N 0 0 431.441 2.920 50 30 IFEARN CC1(C)Cc2c(C#N)c(NC(=O)CN3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)sc2CO1 ZINC000000751981 557168243 /nfs/dbraw/zinc/16/82/43/557168243.db2.gz JQPIOQYTTALCMG-VXGBXAGGSA-N 0 0 433.917 2.927 50 30 IFEARN C=CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100874968 557197077 /nfs/dbraw/zinc/19/70/77/557197077.db2.gz JSUZAPVFRQUCDQ-MRCUWXFGSA-N 0 0 431.539 2.889 50 30 IFEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)CCCC2 ZINC000100875709 557197385 /nfs/dbraw/zinc/19/73/85/557197385.db2.gz VDJCJLGTQXMMRA-LNVKXUELSA-N 0 0 425.535 2.603 50 30 IFEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975342 557209601 /nfs/dbraw/zinc/20/96/01/557209601.db2.gz CXESZFMYWRZCEV-MBOBHEEDSA-N 0 0 447.538 2.733 50 30 IFEARN Cc1cccc(NC(=O)CN2c3ccccc3/C(=N/NS(=O)(=O)c3ccccc3)C2=O)c1 ZINC000100146494 557243167 /nfs/dbraw/zinc/24/31/67/557243167.db2.gz ZXKSTBFKVYBNEM-LVWGJNHUSA-N 0 0 448.504 2.663 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000018198719 557250420 /nfs/dbraw/zinc/25/04/20/557250420.db2.gz ZWOBWEIOFRSXBY-QFIPXVFZSA-N 0 0 436.508 2.996 50 30 IFEARN CN(C)c1ccc(C=NNC(=N)S[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000100445222 557261412 /nfs/dbraw/zinc/26/14/12/557261412.db2.gz YDAGEUJEFNCELU-ORWNMUSCSA-N 0 0 440.485 2.584 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000101300718 557271136 /nfs/dbraw/zinc/27/11/36/557271136.db2.gz XMEWTNZMACLBMM-OAVRJRIGSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1 ZINC000101305968 557271415 /nfs/dbraw/zinc/27/14/15/557271415.db2.gz AEOHWAMJNNNITR-QNWGQDPCSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000101306716 557271810 /nfs/dbraw/zinc/27/18/10/557271810.db2.gz XMYCMRRKFZRRRF-VAIHUBBGSA-N 0 0 430.551 2.535 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313527 557272196 /nfs/dbraw/zinc/27/21/96/557272196.db2.gz PWUHOAARLAHRDH-UGJKGHESSA-N 0 0 434.514 2.678 50 30 IFEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101318009 557272854 /nfs/dbraw/zinc/27/28/54/557272854.db2.gz QFKZLOCDASUUKS-VAYKLRKYSA-N 0 0 444.534 2.650 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000101634943 557291865 /nfs/dbraw/zinc/29/18/65/557291865.db2.gz GMXGKUIUZPUYLI-JLWRCLFVSA-N 0 0 430.551 2.751 50 30 IFEARN COc1cc(CN(C)C(=O)COC(=O)COc2ccccc2C#N)ccc1OC(F)F ZINC000014161670 557312694 /nfs/dbraw/zinc/31/26/94/557312694.db2.gz PYHUULKAUAVYGV-UHFFFAOYSA-N 0 0 434.395 2.749 50 30 IFEARN N#Cc1cccc(NC(=O)c2sc(NCc3ccco3)c(C(=O)N3CCCC3)c2N)c1 ZINC000102183500 557314691 /nfs/dbraw/zinc/31/46/91/557314691.db2.gz IFBNKAHXRJSWKI-IBGZPJMESA-N 0 0 435.509 2.849 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102488269 557331676 /nfs/dbraw/zinc/33/16/76/557331676.db2.gz YTSRJTWZZUHVPC-NHFXJNLRSA-N 0 0 427.453 2.868 50 30 IFEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102498650 557336734 /nfs/dbraw/zinc/33/67/34/557336734.db2.gz NOFGONQWBKSGAW-MOBKVPTQSA-N 0 0 436.508 2.758 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102534433 557344508 /nfs/dbraw/zinc/34/45/08/557344508.db2.gz DZSNVNJLVVRACX-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1OC ZINC000102539816 557346670 /nfs/dbraw/zinc/34/66/70/557346670.db2.gz IUSFZFOBVFULRE-STWLBSENSA-N 0 0 446.550 2.615 50 30 IFEARN Cc1nc2ncnn2c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1Cc1ccccc1 ZINC000023460801 557360555 /nfs/dbraw/zinc/36/05/55/557360555.db2.gz UVBLMQRTLNBHMQ-UHFFFAOYSA-N 0 0 437.507 2.858 50 30 IFEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102648758 557360924 /nfs/dbraw/zinc/36/09/24/557360924.db2.gz NVMWNCSZTWEDIA-AYWGPLOBSA-N 0 0 449.551 2.815 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102649957 557361368 /nfs/dbraw/zinc/36/13/68/557361368.db2.gz HITBEZUBSJIQAV-NHFXJNLRSA-N 0 0 435.436 2.759 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102665959 557362572 /nfs/dbraw/zinc/36/25/72/557362572.db2.gz SBLVDECGMACIPU-QZDOXPCSSA-N 0 0 430.551 2.535 50 30 IFEARN N#C/C(C(N)=O)=c1/s/c(=C\c2ccc(-c3cccc(Cl)c3)o2)c(=O)n1-c1ccccc1 ZINC000102666842 557362597 /nfs/dbraw/zinc/36/25/97/557362597.db2.gz SSFYDZTXMIQOSG-ITVLZQIGSA-N 0 0 447.903 2.801 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102706911 557366864 /nfs/dbraw/zinc/36/68/64/557366864.db2.gz ZPWFFTNWXZGIJK-HOGKFDNTSA-N 0 0 436.508 2.758 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102731109 557371480 /nfs/dbraw/zinc/37/14/80/557371480.db2.gz XFJFGMFENVTVNF-MRJHHRETSA-N 0 0 446.463 2.561 50 30 IFEARN COc1ccc(CCNS(=O)(=O)c2cccc(Br)c2C#N)cc1OC ZINC000225832499 557372088 /nfs/dbraw/zinc/37/20/88/557372088.db2.gz FDNFHOLTRICSJG-UHFFFAOYSA-N 0 0 425.304 2.859 50 30 IFEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102711879 557373610 /nfs/dbraw/zinc/37/36/10/557373610.db2.gz DBVXCUSQQOMQBN-ANUZPMASSA-N 0 0 428.579 2.959 50 30 IFEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102711415 557373657 /nfs/dbraw/zinc/37/36/57/557373657.db2.gz GPABCHINUIKWBU-MRJHHRETSA-N 0 0 440.496 2.822 50 30 IFEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000102711874 557373759 /nfs/dbraw/zinc/37/37/59/557373759.db2.gz DBVXCUSQQOMQBN-SFEJASTKSA-N 0 0 428.579 2.959 50 30 IFEARN N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc43)CC2)cc1 ZINC000023866017 557376386 /nfs/dbraw/zinc/37/63/86/557376386.db2.gz YUKOPQLLVVGDSM-UHFFFAOYSA-N 0 0 426.520 2.715 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000102743410 557376666 /nfs/dbraw/zinc/37/66/66/557376666.db2.gz DODASLPMYRFYSH-JBCNATCCSA-N 0 0 440.471 2.588 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1F ZINC000102743579 557376728 /nfs/dbraw/zinc/37/67/28/557376728.db2.gz QNIYLFJEXCUPHY-NHFXJNLRSA-N 0 0 436.443 2.938 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1F ZINC000102743617 557376784 /nfs/dbraw/zinc/37/67/84/557376784.db2.gz RMXCGHSOMLNOQZ-LFVOPCPISA-N 0 0 446.500 2.650 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000102744706 557377462 /nfs/dbraw/zinc/37/74/62/557377462.db2.gz BEFPGQMFFAURMZ-NHFXJNLRSA-N 0 0 444.459 2.571 50 30 IFEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1cccc(OC(C)C)c1 ZINC000102737269 557379482 /nfs/dbraw/zinc/37/94/82/557379482.db2.gz YJEMUYKNQZPHEA-JBCNATCCSA-N 0 0 440.544 2.807 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1F ZINC000102752635 557383436 /nfs/dbraw/zinc/38/34/36/557383436.db2.gz NNNIXMKVNLVDFB-NHFXJNLRSA-N 0 0 444.459 2.571 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000102895950 557406397 /nfs/dbraw/zinc/40/63/97/557406397.db2.gz XWSIHZJGBZGANT-JBCNATCCSA-N 0 0 446.463 2.561 50 30 IFEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1 ZINC000102884413 557408979 /nfs/dbraw/zinc/40/89/79/557408979.db2.gz WECVGJBDRCMEMY-MRJHHRETSA-N 0 0 439.464 2.925 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(O)c1 ZINC000102885593 557409393 /nfs/dbraw/zinc/40/93/93/557409393.db2.gz XNWWNUQYDSZYPQ-YDJIHCHBSA-N 0 0 425.437 2.622 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000102929431 557410704 /nfs/dbraw/zinc/41/07/04/557410704.db2.gz LHSQAEPYOGJIOF-UYTDBDHRSA-N 0 0 447.241 2.771 50 30 IFEARN O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H](c2ccccn2)N1 ZINC000103047820 557416633 /nfs/dbraw/zinc/41/66/33/557416633.db2.gz ZRFQVLCSKNLVJP-SVFBPWRDSA-N 0 0 435.439 2.865 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1 ZINC000105349683 557495845 /nfs/dbraw/zinc/49/58/45/557495845.db2.gz WGHIYLJRVSAVDE-WXRBZQCMSA-N 0 0 435.354 2.774 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1 ZINC000105348120 557495853 /nfs/dbraw/zinc/49/58/53/557495853.db2.gz OVKZVYYHRRGHMQ-BWPPVVIJSA-N 0 0 435.354 2.774 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1 ZINC000107945450 557537419 /nfs/dbraw/zinc/53/74/19/557537419.db2.gz GMXGKUIUZPUYLI-VRYVYJBNSA-N 0 0 430.551 2.751 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000107946569 557537484 /nfs/dbraw/zinc/53/74/84/557537484.db2.gz FSNVEWXSIOZVMV-CFQFYIMVSA-N 0 0 444.578 2.794 50 30 IFEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(c3ccccc3oc1=O)OC(N)=C2C(=O)OCC ZINC000000989398 562919975 /nfs/dbraw/zinc/91/99/75/562919975.db2.gz QFPKHLVAQDYKAE-VWLOTQADSA-N 0 0 444.443 2.738 50 30 IFEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000002488744 562928182 /nfs/dbraw/zinc/92/81/82/562928182.db2.gz HJGXHTYVRYKSMB-OAQYLSRUSA-N 0 0 444.281 2.907 50 30 IFEARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1 ZINC000008626124 562960005 /nfs/dbraw/zinc/96/00/05/562960005.db2.gz NTDNNCNEZQTUKW-UHFFFAOYSA-N 0 0 432.473 2.788 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c1C ZINC000009067654 562966857 /nfs/dbraw/zinc/96/68/57/562966857.db2.gz VOHDIEKXAIWLGG-QGZVFWFLSA-N 0 0 431.514 2.620 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009487394 562971853 /nfs/dbraw/zinc/97/18/53/562971853.db2.gz CPSQKZLQTHUIII-DBWZVEGISA-N 0 0 444.534 2.570 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1 ZINC000009488007 562971871 /nfs/dbraw/zinc/97/18/71/562971871.db2.gz WGHIYLJRVSAVDE-NNYKHSJKSA-N 0 0 435.354 2.774 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1 ZINC000009580771 562973549 /nfs/dbraw/zinc/97/35/49/562973549.db2.gz KIDRSQIOMUDHDO-WFDFJMSYSA-N 0 0 433.324 2.600 50 30 IFEARN Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860616 562977647 /nfs/dbraw/zinc/97/76/47/562977647.db2.gz PQGWOYJYXJSDEG-ZWKOTPCHSA-N 0 0 433.530 2.554 50 30 IFEARN COc1cccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)c1 ZINC000019790965 563023023 /nfs/dbraw/zinc/02/30/23/563023023.db2.gz HFJZWTDVGAUZDA-FQEVSTJZSA-N 0 0 428.598 2.948 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000020227532 563024136 /nfs/dbraw/zinc/02/41/36/563024136.db2.gz WCPYYARCZZDZAC-LJQANCHMSA-N 0 0 427.888 2.646 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000020227534 563024144 /nfs/dbraw/zinc/02/41/44/563024144.db2.gz WCPYYARCZZDZAC-IBGZPJMESA-N 0 0 427.888 2.646 50 30 IFEARN COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020218889 563024147 /nfs/dbraw/zinc/02/41/47/563024147.db2.gz JVZDXVRMVIVYFQ-DORXLWPQSA-N 0 0 438.480 2.598 50 30 IFEARN Cc1cc(N2CCN(C(=O)CCc3c(C)nc4c(C#N)cnn4c3C)CC2)nc(C(C)C)n1 ZINC000025079183 568635549 /nfs/dbraw/zinc/63/55/49/568635549.db2.gz HMPDOOXFFQHDDN-UHFFFAOYSA-N 0 0 446.559 2.721 50 30 IFEARN CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000254045584 568644353 /nfs/dbraw/zinc/64/43/53/568644353.db2.gz MGGJLUDZHXFKCV-HTYWXWAWSA-N 0 0 434.529 2.962 50 30 IFEARN CCOC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000254045592 568644370 /nfs/dbraw/zinc/64/43/70/568644370.db2.gz MGGJLUDZHXFKCV-LTUIBYKTSA-N 0 0 434.529 2.962 50 30 IFEARN N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 ZINC000025169877 568646664 /nfs/dbraw/zinc/64/66/64/568646664.db2.gz IFNASPAUTUSEHG-KRWDZBQOSA-N 0 0 432.473 2.720 50 30 IFEARN CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n12 ZINC000001016882 568652006 /nfs/dbraw/zinc/65/20/06/568652006.db2.gz SOPSBNSOZKOYJR-UHFFFAOYSA-N 0 0 446.442 2.801 50 30 IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257349531 568731089 /nfs/dbraw/zinc/73/10/89/568731089.db2.gz OTJRAKWLHKLUFY-JNETWTSLSA-N 0 0 446.540 2.923 50 30 IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257349533 568731106 /nfs/dbraw/zinc/73/11/06/568731106.db2.gz OTJRAKWLHKLUFY-YNNMUSSYSA-N 0 0 446.540 2.923 50 30 IFEARN C#CCn1c2ccc(OC)cc2sc1=NC(=O)CSCC(=O)Nc1nccs1 ZINC000034715043 568732932 /nfs/dbraw/zinc/73/29/32/568732932.db2.gz SBXJPLWINLNZAR-UZYVYHOESA-N 0 0 432.552 2.600 50 30 IFEARN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000015449507 568780837 /nfs/dbraw/zinc/78/08/37/568780837.db2.gz QPJZBDSLGVGJLB-IBGZPJMESA-N 0 0 443.544 2.851 50 30 IFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1 ZINC000001417476 568790990 /nfs/dbraw/zinc/79/09/90/568790990.db2.gz NKUYBFNDJDYSSY-SFHVURJKSA-N 0 0 433.424 2.690 50 30 IFEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCc2ccc(OC)cc2)c1=N ZINC000101215384 568803951 /nfs/dbraw/zinc/80/39/51/568803951.db2.gz IORXLCPWFWTIOL-UHFFFAOYSA-N 0 0 429.480 2.562 50 30 IFEARN C=CCN1C(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S ZINC000009259048 568818248 /nfs/dbraw/zinc/81/82/48/568818248.db2.gz AJZQOVOPOMKXKZ-AQTBWJFISA-N 0 0 435.505 2.825 50 30 IFEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000014252357 568825556 /nfs/dbraw/zinc/82/55/56/568825556.db2.gz RVYRPLZJTQLYCK-GDBMZVCRSA-N 0 0 448.570 2.688 50 30 IFEARN C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O ZINC000014888625 568827414 /nfs/dbraw/zinc/82/74/14/568827414.db2.gz 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C=CCN1c2ccccc2[C@]2(C1=O)c1c(oc3ccc(Cl)cc3c1=O)C(=O)N2CCO ZINC000002419424 568835880 /nfs/dbraw/zinc/83/58/80/568835880.db2.gz XHJDTBPLIMFYKS-HSZRJFAPSA-N 0 0 436.851 2.671 50 30 IFEARN CCO[C@@H]1O[C@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 ZINC000025667716 568842568 /nfs/dbraw/zinc/84/25/68/568842568.db2.gz VJNPFHBGYKJSRT-IHEQNBGGSA-N 0 0 425.547 2.718 50 30 IFEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000018210560 568852455 /nfs/dbraw/zinc/85/24/55/568852455.db2.gz AVIZITRYMRKSQC-UHFFFAOYSA-N 0 0 430.559 2.637 50 30 IFEARN N#Cc1c2n(c(=O)n(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)c1=O)CCC2 ZINC000026494884 568879193 /nfs/dbraw/zinc/87/91/93/568879193.db2.gz FQQCDYJAAUUBJX-FQEVSTJZSA-N 0 0 444.516 2.708 50 30 IFEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@](O)(c1ccccc1)C1CCOCC1 ZINC000575613139 568879654 /nfs/dbraw/zinc/87/96/54/568879654.db2.gz PSGKPKOGJXVBRV-QFIPXVFZSA-N 0 0 427.888 2.581 50 30 IFEARN CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(c4ncccc4C#N)CC3)c2c1 ZINC000036366457 569087179 /nfs/dbraw/zinc/08/71/79/569087179.db2.gz HMCMSKVRQJFANN-OAQYLSRUSA-N 0 0 446.511 2.977 50 30 IFEARN N#Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000036403745 569102856 /nfs/dbraw/zinc/10/28/56/569102856.db2.gz DARCPIQEWDAVPU-UHFFFAOYSA-N 0 0 434.521 2.656 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1 ZINC000017043509 569171518 /nfs/dbraw/zinc/17/15/18/569171518.db2.gz XNIUUHWTDJCDGW-MMCXBBQTSA-N 0 0 448.541 2.674 50 30 IFEARN O=C(COc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000017043781 569171603 /nfs/dbraw/zinc/17/16/03/569171603.db2.gz NWFKIRPBGAVVHL-NCUQJHPUSA-N 0 0 448.541 2.544 50 30 IFEARN C=CCOc1ccc(C=c2sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1OC ZINC000252477072 569185930 /nfs/dbraw/zinc/18/59/30/569185930.db2.gz HQBJPCRRVZPBPE-UHFFFAOYSA-N 0 0 447.516 2.532 50 30 IFEARN COc1cccc(N2C(=NC(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000252477661 569186008 /nfs/dbraw/zinc/18/60/08/569186008.db2.gz SFOHKTWWJPDYTC-IAGOWNOFSA-N 0 0 447.494 2.519 50 30 IFEARN COc1cccc(N2C(=NC(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000252477662 569186030 /nfs/dbraw/zinc/18/60/30/569186030.db2.gz SFOHKTWWJPDYTC-IRXDYDNUSA-N 0 0 447.494 2.519 50 30 IFEARN COc1cccc(N2C(=NC(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000252477660 569186036 /nfs/dbraw/zinc/18/60/36/569186036.db2.gz SFOHKTWWJPDYTC-DLBZAZTESA-N 0 0 447.494 2.519 50 30 IFEARN N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N ZINC000214081495 569210636 /nfs/dbraw/zinc/21/06/36/569210636.db2.gz QWTLFPAQGZPACF-UHFFFAOYSA-N 0 0 449.522 2.637 50 30 IFEARN COc1cccc(/C=N/n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)c1 ZINC000002256616 569217018 /nfs/dbraw/zinc/21/70/18/569217018.db2.gz NHXWXCXEMAUAQW-JAGRMCENSA-N 0 0 444.495 2.966 50 30 IFEARN Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4c(C(=O)N(C)C)ccc(c43)C2=O)cc1 ZINC000048524123 569257981 /nfs/dbraw/zinc/25/79/81/569257981.db2.gz CUIHCLVUBSMIAB-UHFFFAOYSA-N 0 0 438.461 2.767 50 30 IFEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C ZINC000253502212 569283537 /nfs/dbraw/zinc/28/35/37/569283537.db2.gz NTDDKQGHIJOKSN-HBDHKRTHSA-N 0 0 444.524 2.699 50 30 IFEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000253533761 569284054 /nfs/dbraw/zinc/28/40/54/569284054.db2.gz IZCYHZAQYDURFA-JJVOIJNMSA-N 0 0 446.540 2.923 50 30 IFEARN Cc1nn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C ZINC000013163713 569312347 /nfs/dbraw/zinc/31/23/47/569312347.db2.gz KJZGSHKUGSWPAL-UHFFFAOYSA-N 0 0 436.493 2.798 50 30 IFEARN COc1ccccc1CC(=O)NCCS(=O)(=O)CCNC(=O)Cc1ccccc1OC ZINC000328589985 569316816 /nfs/dbraw/zinc/31/68/16/569316816.db2.gz RUNYBRLOYGEZTM-UHFFFAOYSA-N 0 0 448.541 2.817 50 30 IFEARN N#Cc1c2c(sc1NC(=O)[C@@H]1CCCN(C3=NS(=O)(=O)c4ccccc43)C1)CCC2 ZINC000019630936 569324035 /nfs/dbraw/zinc/32/40/35/569324035.db2.gz DGLCRRVDTRKESC-CYBMUJFWSA-N 0 0 440.550 2.908 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000020190400 569355669 /nfs/dbraw/zinc/35/56/69/569355669.db2.gz AHSIGFCQMCWQGT-NRFANRHFSA-N 0 0 440.471 2.832 50 30 IFEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccncc1 ZINC000020310139 569360017 /nfs/dbraw/zinc/36/00/17/569360017.db2.gz NXAOXXFBFXTRSU-FQEVSTJZSA-N 0 0 425.485 2.716 50 30 IFEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1cccnc1 ZINC000020310094 569360096 /nfs/dbraw/zinc/36/00/96/569360096.db2.gz HNEHCBCHOZJXAT-KRWDZBQOSA-N 0 0 446.301 2.690 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1 ZINC000020354758 569361146 /nfs/dbraw/zinc/36/11/46/569361146.db2.gz YQXSIRPYLMZEEI-MOPGFXCFSA-N 0 0 433.599 2.725 50 30 IFEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2 ZINC000097077757 569403006 /nfs/dbraw/zinc/40/30/06/569403006.db2.gz BWVJRWKDTJRUGN-QFIPXVFZSA-N 0 0 444.557 2.801 50 30 IFEARN N#Cc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 ZINC000057473329 569435732 /nfs/dbraw/zinc/43/57/32/569435732.db2.gz KXGLDACBZHVLOE-UHFFFAOYSA-N 0 0 430.489 2.978 50 30 IFEARN CN(Cc1cnn(-c2cccc(Cl)c2)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000057985302 569443850 /nfs/dbraw/zinc/44/38/50/569443850.db2.gz FSWHZKDMARMWBQ-UHFFFAOYSA-N 0 0 442.928 2.971 50 30 IFEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O ZINC000003368924 569448272 /nfs/dbraw/zinc/44/82/72/569448272.db2.gz DTFSMJSDBNHTGS-UHFFFAOYSA-N 0 0 440.550 2.962 50 30 IFEARN CCOC(=O)c1c(C)oc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C#N ZINC000003437978 569451128 /nfs/dbraw/zinc/45/11/28/569451128.db2.gz QUAJOYTZOWMNGR-UHFFFAOYSA-N 0 0 439.877 2.792 50 30 IFEARN COC(=O)CC(c1cc2cc3c(cc2[nH]c1=O)OCO3)=C1C(=O)c2ccccc2C(=O)C1O ZINC000217844451 569454029 /nfs/dbraw/zinc/45/40/29/569454029.db2.gz SOHFPZVNHKRAAY-AWEZNQCLSA-N 0 0 447.399 2.795 50 30 IFEARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000003593312 569454605 /nfs/dbraw/zinc/45/46/05/569454605.db2.gz VJYKLOHNKJRMDK-IBGZPJMESA-N 0 0 427.258 2.726 50 30 IFEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncnc4sc(C)c(C)c43)CC2)o1 ZINC000031917184 569458398 /nfs/dbraw/zinc/45/83/98/569458398.db2.gz WCUNKVAIRFYPLG-UHFFFAOYSA-N 0 0 428.543 2.917 50 30 IFEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000008694951 569470171 /nfs/dbraw/zinc/47/01/71/569470171.db2.gz DILPKGUQBXKISU-HXUWFJFHSA-N 0 0 442.899 2.956 50 30 IFEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)s1 ZINC000008827045 569477599 /nfs/dbraw/zinc/47/75/99/569477599.db2.gz MMNKUGOGZGDTQV-SFHVURJKSA-N 0 0 427.526 2.670 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000008858600 569479871 /nfs/dbraw/zinc/47/98/71/569479871.db2.gz 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COCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000008738174 556205105 /nfs/dbraw/zinc/20/51/05/556205105.db2.gz KFYRDKRQFBTJCW-VULFUBBASA-N 0 0 432.484 2.824 50 30 IFEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 ZINC000008809496 556216742 /nfs/dbraw/zinc/21/67/42/556216742.db2.gz VKTHKBNABGMYDG-XVNZRVQQSA-N 0 0 428.496 2.983 50 30 IFEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000008858475 556227675 /nfs/dbraw/zinc/22/76/75/556227675.db2.gz YZORMUALSPVQFU-NRFANRHFSA-N 0 0 440.496 2.979 50 30 IFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 ZINC000008860044 556228072 /nfs/dbraw/zinc/22/80/72/556228072.db2.gz VUWXHLRWPJWFPA-QFIPXVFZSA-N 0 0 449.507 2.557 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009124157 556248313 /nfs/dbraw/zinc/24/83/13/556248313.db2.gz OJYQAPCEUDEEEE-IBGZPJMESA-N 0 0 427.453 2.937 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009424819 556289561 /nfs/dbraw/zinc/28/95/61/556289561.db2.gz HDIDUBIKWYITRQ-OAQYLSRUSA-N 0 0 441.480 2.681 50 30 IFEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000032760435 556320400 /nfs/dbraw/zinc/32/04/00/556320400.db2.gz GPSMIIVYKKIANB-UHFFFAOYSA-N 0 0 427.936 2.984 50 30 IFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12c1cc(Br)ccc1NC2=O ZINC000010035323 556323076 /nfs/dbraw/zinc/32/30/76/556323076.db2.gz NNJHQYBRBYFPIO-LXGOIASLSA-N 0 0 447.285 2.656 50 30 IFEARN CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011754100 556348801 /nfs/dbraw/zinc/34/88/01/556348801.db2.gz XTWIBXNUIAPUSA-SFHVURJKSA-N 0 0 427.545 2.753 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000011859594 556368286 /nfs/dbraw/zinc/36/82/86/556368286.db2.gz SFOHKTWWJPDYTC-UOOAFGRTSA-N 0 0 447.494 2.519 50 30 IFEARN CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000032806267 556368491 /nfs/dbraw/zinc/36/84/91/556368491.db2.gz PKVHZBJCBQNCKE-OAHLLOKOSA-N 0 0 429.502 2.886 50 30 IFEARN CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)CC1 ZINC000032850662 556435763 /nfs/dbraw/zinc/43/57/63/556435763.db2.gz CBKITDIRNDHUNS-ZDUSSCGKSA-N 0 0 445.541 2.900 50 30 IFEARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000059823833 556546568 /nfs/dbraw/zinc/54/65/68/556546568.db2.gz LNSMMNFRJMJETJ-UHFFFAOYSA-N 0 0 435.889 2.632 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894479 556561966 /nfs/dbraw/zinc/56/19/66/556561966.db2.gz CPSQKZLQTHUIII-ZPTLURPKSA-N 0 0 444.534 2.570 50 30 IFEARN CC(C)CCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033908452 556568929 /nfs/dbraw/zinc/56/89/29/556568929.db2.gz JODNRNBNYDOONG-JMIUGGIZSA-N 0 0 433.310 2.678 50 30 IFEARN O=C(CC[C@H]1C(=O)OCN1C(=O)OCc1ccccc1)ONc1ccc([N+](=O)[O-])cc1 ZINC000023549940 556579543 /nfs/dbraw/zinc/57/95/43/556579543.db2.gz 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COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000011905649 556671001 /nfs/dbraw/zinc/67/10/01/556671001.db2.gz LOWXDELFFGIBNW-LSHDLFTRSA-N 0 0 442.863 2.599 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000017746605 556679261 /nfs/dbraw/zinc/67/92/61/556679261.db2.gz RMTIAZBHHSEAFY-JVMOKEISSA-N 0 0 429.469 2.577 50 30 IFEARN C=CCn1c(SC[C@@H]2CCN(S(C)(=O)=O)C2)nc2sc3c(c2c1=O)CCCC3 ZINC000241684890 556682372 /nfs/dbraw/zinc/68/23/72/556682372.db2.gz QGDKSYFWFPLDGE-CYBMUJFWSA-N 0 0 439.628 2.896 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000018055697 556682443 /nfs/dbraw/zinc/68/24/43/556682443.db2.gz RMTIAZBHHSEAFY-BAXPTACRSA-N 0 0 429.469 2.577 50 30 IFEARN CCOc1c(I)cc(Br)cc1C=NNC(N)=S ZINC000252628623 556692946 /nfs/dbraw/zinc/69/29/46/556692946.db2.gz SULRHGWARXSIQB-UHFFFAOYSA-N 0 0 428.093 2.620 50 30 IFEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013730101 556721385 /nfs/dbraw/zinc/72/13/85/556721385.db2.gz MZQXTGCTYQUPBG-FQEVSTJZSA-N 0 0 446.463 2.987 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000019633620 556833709 /nfs/dbraw/zinc/83/37/09/556833709.db2.gz KKZINGQNQKZVKV-UOXRKKOCSA-N 0 0 441.480 2.788 50 30 IFEARN COc1cccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)c1 ZINC000019636416 556835341 /nfs/dbraw/zinc/83/53/41/556835341.db2.gz BVHBCXRORNWRHH-HZHRSRAPSA-N 0 0 442.541 2.785 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000019638104 556836104 /nfs/dbraw/zinc/83/61/04/556836104.db2.gz AOGIKVKQUUQERL-OEPMTFCVSA-N 0 0 443.496 2.880 50 30 IFEARN O=CN1CCN(C(=NC(=O)c2cccc(F)c2)Nc2ccc(Br)cc2)CC1 ZINC000033251291 556892292 /nfs/dbraw/zinc/89/22/92/556892292.db2.gz RQKAGORHHLACHZ-UHFFFAOYSA-N 0 0 433.281 2.971 50 30 IFEARN COC(=O)COc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000019804854 556917993 /nfs/dbraw/zinc/91/79/93/556917993.db2.gz CCTOQVUJGSIHFJ-NRFANRHFSA-N 0 0 449.459 2.988 50 30 IFEARN COC(=O)COc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000019804852 556918018 /nfs/dbraw/zinc/91/80/18/556918018.db2.gz CCTOQVUJGSIHFJ-OAQYLSRUSA-N 0 0 449.459 2.988 50 30 IFEARN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000019999671 556957516 /nfs/dbraw/zinc/95/75/16/556957516.db2.gz GTXKSZOMXBALCK-NRFANRHFSA-N 0 0 440.496 2.897 50 30 IFEARN C=CCNC(=O)CN1CCN(CCCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000023057372 556989216 /nfs/dbraw/zinc/98/92/16/556989216.db2.gz XAIGYSYKKKVQCY-UHFFFAOYSA-N 0 0 437.466 2.608 50 30 IFEARN COc1ccc(CCN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC ZINC000020259047 557004136 /nfs/dbraw/zinc/00/41/36/557004136.db2.gz PQGKLVYUZGBVOO-YQMDHOPXSA-N 0 0 431.489 2.893 50 30 IFEARN NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(C#Cc3ccccc3)cc2)c1 ZINC000011256109 557010334 /nfs/dbraw/zinc/01/03/34/557010334.db2.gz KCFSXYMYZQRVFM-UHFFFAOYSA-N 0 0 434.473 2.529 50 30 IFEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCN1CCOCC1 ZINC000046133914 557040417 /nfs/dbraw/zinc/04/04/17/557040417.db2.gz FYVMLYVJVACJCX-UHFFFAOYSA-N 0 0 444.919 2.907 50 30 IFEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2C)cc1 ZINC000046134041 557040992 /nfs/dbraw/zinc/04/09/92/557040992.db2.gz MKXMYLAPTHZXRN-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN Cc1cc(C)n2nc(CCCNC(=O)c3nc(N4CCCC4)ncc3Cl)c(C#N)c2n1 ZINC000048237141 557047595 /nfs/dbraw/zinc/04/75/95/557047595.db2.gz CZYFOJZGBXBSOJ-UHFFFAOYSA-N 0 0 438.923 2.624 50 30 IFEARN O=C(CN1C(=O)COc2ccc(Cl)cc21)NCCN1CCN(c2ccccc2)CC1 ZINC000023194143 557072622 /nfs/dbraw/zinc/07/26/22/557072622.db2.gz VMCPNUJSSFVHDR-UHFFFAOYSA-N 0 0 428.920 2.844 50 30 IFEARN Cc1cc(C)cc(-n2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)nn2)c1 ZINC000049406424 557101540 /nfs/dbraw/zinc/10/15/40/557101540.db2.gz GVPIFXUDEAFZTP-UHFFFAOYSA-N 0 0 428.496 2.790 50 30 IFEARN Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C#N)cc5)c(=O)n4ccn3n2)cc1C ZINC000049421730 557108638 /nfs/dbraw/zinc/10/86/38/557108638.db2.gz PZQZERMBGKAJSV-UHFFFAOYSA-N 0 0 437.463 2.938 50 30 IFEARN CCOC(=O)C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccccc1Cl ZINC000098087251 557123889 /nfs/dbraw/zinc/12/38/89/557123889.db2.gz CFGDHIQVFUZSJS-MRXNPFEDSA-N 0 0 443.916 2.963 50 30 IFEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000017920480 557128864 /nfs/dbraw/zinc/12/88/64/557128864.db2.gz LCVHPNJIIRWQQB-DVESDOJUSA-N 0 0 446.598 2.790 50 30 IFEARN C=CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)NCc3ccco3)nc21 ZINC000002751109 557130526 /nfs/dbraw/zinc/13/05/26/557130526.db2.gz LWAJOZXUYWVFQX-UHFFFAOYSA-N 0 0 437.481 2.710 50 30 IFEARN COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C#N)CC1 ZINC000043943664 557152797 /nfs/dbraw/zinc/15/27/97/557152797.db2.gz KUMXHWYUSRUEOU-UHFFFAOYSA-N 0 0 435.484 2.566 50 30 IFEARN COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000096430091 557199894 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Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(N(C)C)cc2)c1 ZINC000101300132 557270870 /nfs/dbraw/zinc/27/08/70/557270870.db2.gz SRXUFPVRMLGELQ-SFEJASTKSA-N 0 0 443.594 2.905 50 30 IFEARN CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300079 557270877 /nfs/dbraw/zinc/27/08/77/557270877.db2.gz BNUGARDWMKBROQ-SJYAKKJOSA-N 0 0 447.557 2.736 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307000 557271744 /nfs/dbraw/zinc/27/17/44/557271744.db2.gz FYDFVCWDOMJPGH-OAVRJRIGSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000101306706 557271755 /nfs/dbraw/zinc/27/17/55/557271755.db2.gz XMYCMRRKFZRRRF-FGRRUMEVSA-N 0 0 430.551 2.535 50 30 IFEARN COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101306995 557271773 /nfs/dbraw/zinc/27/17/73/557271773.db2.gz FYDFVCWDOMJPGH-RQIDFLJBSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(OC)c2)cc1 ZINC000101313336 557272098 /nfs/dbraw/zinc/27/20/98/557272098.db2.gz BVVGGUUUZZZPCU-YTCPRFGJSA-N 0 0 446.550 2.548 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313530 557272225 /nfs/dbraw/zinc/27/22/25/557272225.db2.gz LNAFOSRCYQULOM-NJOYMBDGSA-N 0 0 430.551 2.929 50 30 IFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C ZINC000101316477 557290310 /nfs/dbraw/zinc/29/03/10/557290310.db2.gz UYDSZLJNLVFBAW-DJKXOVBDSA-N 0 0 427.497 2.798 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000101634924 557291895 /nfs/dbraw/zinc/29/18/95/557291895.db2.gz FSNVEWXSIOZVMV-GXELXYTFSA-N 0 0 444.578 2.794 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1N1CCCC1=O ZINC000014196498 557315259 /nfs/dbraw/zinc/31/52/59/557315259.db2.gz BHEVDCPRPYWIBE-UHFFFAOYSA-N 0 0 426.498 2.536 50 30 IFEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000102369187 557318624 /nfs/dbraw/zinc/31/86/24/557318624.db2.gz MJSJPYRTPCCCCJ-JBCNATCCSA-N 0 0 440.496 2.821 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1C ZINC000102482461 557330599 /nfs/dbraw/zinc/33/05/99/557330599.db2.gz XCVCKFYCNCKYLJ-YDJIHCHBSA-N 0 0 442.537 2.819 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000102483967 557330827 /nfs/dbraw/zinc/33/08/27/557330827.db2.gz MASJPGGXQHEUAN-IBOXJLQUSA-N 0 0 447.241 2.771 50 30 IFEARN COc1ccc(CCn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000033396078 557334453 /nfs/dbraw/zinc/33/44/53/557334453.db2.gz RNTIFNRGOPOUIA-CVKSISIWSA-N 0 0 432.484 2.511 50 30 IFEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000102501210 557338153 /nfs/dbraw/zinc/33/81/53/557338153.db2.gz HOOVTMMSAFSJOT-MOBKVPTQSA-N 0 0 436.508 2.839 50 30 IFEARN COc1ccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1OC 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Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c1 ZINC000006530911 562947183 /nfs/dbraw/zinc/94/71/83/562947183.db2.gz STUOVAWBURPGQZ-JOCHJYFZSA-N 0 0 435.524 2.999 50 30 IFEARN COc1ccc(CN2/C(=N/C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009186959 562967999 /nfs/dbraw/zinc/96/79/99/562967999.db2.gz LMKWQTYCBJLRIX-RXUIDFICSA-N 0 0 444.578 2.925 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)=O)cc2)cc1 ZINC000009409466 562970217 /nfs/dbraw/zinc/97/02/17/562970217.db2.gz PUFSSVYCILJFJH-ZSBAHVMLSA-N 0 0 444.534 2.813 50 30 IFEARN CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3 ZINC000009410638 562970306 /nfs/dbraw/zinc/97/03/06/562970306.db2.gz WCZJKPYVAFLRFU-HNNXBMFYSA-N 0 0 449.529 2.515 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009488067 562971868 /nfs/dbraw/zinc/97/18/68/562971868.db2.gz XLKXDLYTSMYPJR-DBWZVEGISA-N 0 0 444.534 2.570 50 30 IFEARN COc1ccc(CCNC(=O)CC2S/C(=N\CCc3ccccc3)NC2=O)cc1OC ZINC000009509769 562972630 /nfs/dbraw/zinc/97/26/30/562972630.db2.gz KPCKNAMUXGDGQT-HXUWFJFHSA-N 0 0 441.553 2.583 50 30 IFEARN O=C(NCc1ccccc1Cl)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009524412 562972953 /nfs/dbraw/zinc/97/29/53/562972953.db2.gz FKDFBDYLORZGAK-IRXDYDNUSA-N 0 0 435.958 2.760 50 30 IFEARN O=C(NCc1ccccc1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009591346 562973671 /nfs/dbraw/zinc/97/36/71/562973671.db2.gz BYYVHEIIFHGKSE-IAGOWNOFSA-N 0 0 435.958 2.760 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCc1ccc(Cl)cc1 ZINC000009860485 562977565 /nfs/dbraw/zinc/97/75/65/562977565.db2.gz ZNYPCTCJFDSPLU-MSOLQXFVSA-N 0 0 449.985 2.688 50 30 IFEARN COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O ZINC000015935537 563018589 /nfs/dbraw/zinc/01/85/89/563018589.db2.gz XXYJIFCOOZBAPG-HNNXBMFYSA-N 0 0 445.541 2.818 50 30 IFEARN C[C@H](c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C)N1C(=O)COc2ccccc21 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/nfs/dbraw/zinc/75/08/48/568750848.db2.gz DCENNZSWFYRMEG-AWEZNQCLSA-N 0 0 430.511 2.942 50 30 IFEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(Cc3ccc(Cl)cc3)nn2c1=O ZINC000003653453 568752978 /nfs/dbraw/zinc/75/29/78/568752978.db2.gz BBHCMGWVVGNUII-UYRXBGFRSA-N 0 0 437.908 2.868 50 30 IFEARN N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Br)cc2)cc1 ZINC000019169668 568759692 /nfs/dbraw/zinc/75/96/92/568759692.db2.gz CBMAMNOFCPYNPT-OTWHNJEPSA-N 0 0 437.297 2.856 50 30 IFEARN Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000049006171 568782122 /nfs/dbraw/zinc/78/21/22/568782122.db2.gz CGYISGKOHDJBJT-UHFFFAOYSA-N 0 0 431.471 2.578 50 30 IFEARN C=CCN1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)N(CCCC)C1=O ZINC000008431301 568813096 /nfs/dbraw/zinc/81/30/96/568813096.db2.gz SVNQITLKSYXFCI-SDXDJHTJSA-N 0 0 437.500 2.557 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000008915497 568817489 /nfs/dbraw/zinc/81/74/89/568817489.db2.gz 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COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)c1 ZINC000024828289 568861054 /nfs/dbraw/zinc/86/10/54/568861054.db2.gz LGHJGSIAMFFECS-UHFFFAOYSA-N 0 0 445.475 2.676 50 30 IFEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1 ZINC000575613132 568879658 /nfs/dbraw/zinc/87/96/58/568879658.db2.gz PSGKPKOGJXVBRV-JOCHJYFZSA-N 0 0 427.888 2.581 50 30 IFEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006445442 568907438 /nfs/dbraw/zinc/90/74/38/568907438.db2.gz HHSXLMVTFCXQEM-QGZVFWFLSA-N 0 0 446.253 2.748 50 30 IFEARN O=[N+]([O-])c1ccc(CNC(=NC(=S)N2CCOCC2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001805542 568908750 /nfs/dbraw/zinc/90/87/50/568908750.db2.gz KQLQWPCRNBNBHI-UHFFFAOYSA-N 0 0 429.458 2.657 50 30 IFEARN C#CC[C@@]1(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000390832955 568909574 /nfs/dbraw/zinc/90/95/74/568909574.db2.gz DQIARHMJGLOLSF-BWKNWUBXSA-N 0 0 441.572 2.969 50 30 IFEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc([N+](=O)[O-])c2)c1=O ZINC000001884031 568917485 /nfs/dbraw/zinc/91/74/85/568917485.db2.gz OGJZVEJPVZHPFV-WYMPLXKRSA-N 0 0 443.423 2.731 50 30 IFEARN COc1ccc(C(=O)N(Cc2ccc(C#N)cc2)c2nn3c(nc(C)c(C)c3=O)[nH]2)cc1 ZINC000064814017 568963836 /nfs/dbraw/zinc/96/38/36/568963836.db2.gz ZONXSINZBYCXNL-UHFFFAOYSA-N 0 0 428.452 2.762 50 30 IFEARN C=CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COC(=O)CCC ZINC000169679036 568990374 /nfs/dbraw/zinc/99/03/74/568990374.db2.gz OXCITOQSJULHPL-LSDHHAIUSA-N 0 0 433.574 2.802 50 30 IFEARN CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4ncccc4C#N)CC3)c2c1 ZINC000036366455 569087133 /nfs/dbraw/zinc/08/71/33/569087133.db2.gz HMCMSKVRQJFANN-NRFANRHFSA-N 0 0 446.511 2.977 50 30 IFEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(c3ncccn3)CC2)c1C#N ZINC000036451066 569111275 /nfs/dbraw/zinc/11/12/75/569111275.db2.gz YCFRNOZUNWGJTM-UHFFFAOYSA-N 0 0 429.528 2.576 50 30 IFEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCc1ccc(F)cc1 ZINC000036627701 569126330 /nfs/dbraw/zinc/12/63/30/569126330.db2.gz NGJPGDBXXHJORL-UHFFFAOYSA-N 0 0 442.472 2.985 50 30 IFEARN C=CCNS(=O)(=O)Cc1ccc(NC(=O)[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1 ZINC000170601243 569143161 /nfs/dbraw/zinc/14/31/61/569143161.db2.gz AAMQPIQUDDRWNP-SFHVURJKSA-N 0 0 442.459 2.853 50 30 IFEARN CC(=O)c1cc(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)cc2c1OCO2 ZINC000013577404 569156051 /nfs/dbraw/zinc/15/60/51/569156051.db2.gz OURIFIGLSJIBQP-UHFFFAOYSA-N 0 0 435.465 2.947 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1 ZINC000089878774 569166524 /nfs/dbraw/zinc/16/65/24/569166524.db2.gz UEWASNYTYQCSIX-UHFFFAOYSA-N 0 0 435.505 2.623 50 30 IFEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CC(C)C)C(=O)OC)nc21 ZINC000003669586 569212103 /nfs/dbraw/zinc/21/21/03/569212103.db2.gz BSIPRKCTCKFJRU-HNNXBMFYSA-N 0 0 427.530 2.962 50 30 IFEARN Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002249171 569214712 /nfs/dbraw/zinc/21/47/12/569214712.db2.gz VKDQVZOAQKYIMX-XGHPXPSOSA-N 0 0 444.582 2.546 50 30 IFEARN Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000002249169 569214722 /nfs/dbraw/zinc/21/47/22/569214722.db2.gz VKDQVZOAQKYIMX-AYCSXLNKSA-N 0 0 444.582 2.546 50 30 IFEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(C)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)sc2C1 ZINC000253417728 569266431 /nfs/dbraw/zinc/26/64/31/569266431.db2.gz CVMUNJCEUORLFV-COXVUDFISA-N 0 0 448.589 2.595 50 30 IFEARN CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 ZINC000253530111 569283837 /nfs/dbraw/zinc/28/38/37/569283837.db2.gz FHVFCXBTGPBRDH-CZSLBUACSA-N 0 0 443.540 2.794 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)cc1 ZINC000013029596 569307350 /nfs/dbraw/zinc/30/73/50/569307350.db2.gz WCLLWTSZKZFMOG-XAYXJRQQSA-N 0 0 441.491 2.997 50 30 IFEARN N#Cc1c(NC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCCC2 ZINC000013108970 569310260 /nfs/dbraw/zinc/31/02/60/569310260.db2.gz KFLLAOIKTVIIGH-UHFFFAOYSA-N 0 0 439.415 2.861 50 30 IFEARN Cc1ccnc(C)c1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000328595121 569317720 /nfs/dbraw/zinc/31/77/20/569317720.db2.gz LKBVOQTYSGUFFS-UHFFFAOYSA-N 0 0 442.497 2.609 50 30 IFEARN C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000079071928 569324502 /nfs/dbraw/zinc/32/45/02/569324502.db2.gz MMASYAWFJPGNBJ-QFIPXVFZSA-N 0 0 426.423 2.921 50 30 IFEARN CCOC(=O)c1cc(C#N)c(C)nc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000019834457 569330167 /nfs/dbraw/zinc/33/01/67/569330167.db2.gz AFVHXROZJXGDJX-UHFFFAOYSA-N 0 0 448.932 2.603 50 30 IFEARN CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309927 569359832 /nfs/dbraw/zinc/35/98/32/569359832.db2.gz JBKVIWNGTOHPHG-NRFANRHFSA-N 0 0 440.496 2.939 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020309738 569359916 /nfs/dbraw/zinc/35/99/16/569359916.db2.gz ZXBJIAJUZSWRIU-OAQYLSRUSA-N 0 0 440.496 2.939 50 30 IFEARN COC(=O)c1cc(Br)cc(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1 ZINC000095457880 569369098 /nfs/dbraw/zinc/36/90/98/569369098.db2.gz AMVIVBADFQMFNV-UHFFFAOYSA-N 0 0 433.258 2.951 50 30 IFEARN CN1OC[C@@H](S(=O)(=O)NCc2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000096281764 569390073 /nfs/dbraw/zinc/39/00/73/569390073.db2.gz GMOORMUSKDBYDI-MSOLQXFVSA-N 0 0 425.432 2.983 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)cc2)cc1 ZINC000096458304 569400751 /nfs/dbraw/zinc/40/07/51/569400751.db2.gz UXQYHGFROMJCGB-ZPTLURPKSA-N 0 0 446.550 2.548 50 30 IFEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002650546 569414747 /nfs/dbraw/zinc/41/47/47/569414747.db2.gz GDEMZMDGBKABGE-UHFFFAOYSA-N 0 0 440.525 2.779 50 30 IFEARN N#Cc1ccc(S(=O)(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)cc1 ZINC000029188996 569428636 /nfs/dbraw/zinc/42/86/36/569428636.db2.gz ATBMONXUDFPHSB-UHFFFAOYSA-N 0 0 443.554 2.609 50 30 IFEARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000029193858 569428693 /nfs/dbraw/zinc/42/86/93/569428693.db2.gz ZIZRZRVINNPGOO-QGZVFWFLSA-N 0 0 436.537 2.926 50 30 IFEARN N#Cc1ccc(NC(=O)Cn2c3ccsc3c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000057485997 569436386 /nfs/dbraw/zinc/43/63/86/569436386.db2.gz WHPGUCXMNPGMAO-UHFFFAOYSA-N 0 0 434.452 2.922 50 30 IFEARN N#Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1 ZINC000003259874 569443163 /nfs/dbraw/zinc/44/31/63/569443163.db2.gz OLXKJRZKELCQQG-UHFFFAOYSA-N 0 0 441.509 2.918 50 30 IFEARN C[C@H](C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O ZINC000003479404 569452257 /nfs/dbraw/zinc/45/22/57/569452257.db2.gz HHMBIZQOUUTJEM-GFCCVEGCSA-N 0 0 437.477 2.665 50 30 IFEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4ccc(C)c(C)c4)o3)CC2)o1 ZINC000031529026 569456684 /nfs/dbraw/zinc/45/66/84/569456684.db2.gz NRPGLRKXDCLUNL-UHFFFAOYSA-N 0 0 438.513 2.962 50 30 IFEARN COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccco2)CC1 ZINC000008834453 569477880 /nfs/dbraw/zinc/47/78/80/569477880.db2.gz IBYOEXNLJGLDAS-QGZVFWFLSA-N 0 0 433.468 2.536 50 30 IFEARN COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1 ZINC000008834442 569477887 /nfs/dbraw/zinc/47/78/87/569477887.db2.gz PUKHCRRUJLXFBD-IBGZPJMESA-N 0 0 443.507 2.943 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCO2 ZINC000008845124 569478780 /nfs/dbraw/zinc/47/87/80/569478780.db2.gz GJPCTCSOFDTHJE-HXUWFJFHSA-N 0 0 432.436 2.675 50 30 IFEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008905462 569484623 /nfs/dbraw/zinc/48/46/23/569484623.db2.gz LGMCOUIHMJXMTR-YDJIHCHBSA-N 0 0 442.537 2.901 50 30 IFEARN CCOC(=O)c1sc(N)c(C#N)c1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000040057170 569484636 /nfs/dbraw/zinc/48/46/36/569484636.db2.gz SPNLJIPZTUBXHD-UHFFFAOYSA-N 0 0 432.933 2.990 50 30 IFEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)C1=O ZINC000008915659 569485555 /nfs/dbraw/zinc/48/55/55/569485555.db2.gz RHRUEPJDNMFPBO-RUZDIDTESA-N 0 0 430.460 2.980 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1 ZINC000008995509 569495661 /nfs/dbraw/zinc/49/56/61/569495661.db2.gz XEVILXMDARFIPW-ZGEZHBPMSA-N 0 0 435.354 2.774 50 30 IFEARN COc1ccc(OC)c(/C=N/N2CC(=O)N3CCc4c5ccccc5[nH]c4[C@]3(C)C2=O)c1 ZINC000009033938 569497170 /nfs/dbraw/zinc/49/71/70/569497170.db2.gz DNEUVZVNVGDYGR-ZVWIGDQWSA-N 0 0 432.480 2.661 50 30 IFEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000009041122 569497573 /nfs/dbraw/zinc/49/75/73/569497573.db2.gz LWOCPYXQQUPORL-LFVOPCPISA-N 0 0 430.888 2.995 50 30 IFEARN Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040284991 569497967 /nfs/dbraw/zinc/49/79/67/569497967.db2.gz WFFVBMBETYJCSU-UHFFFAOYSA-N 0 0 441.513 2.692 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009125318 569504668 /nfs/dbraw/zinc/50/46/68/569504668.db2.gz FJNCGSYPYUZOET-SFHVURJKSA-N 0 0 447.900 2.547 50 30 IFEARN C=CCn1c(C)cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(OCC)cc2)c1C ZINC000009128219 569505361 /nfs/dbraw/zinc/50/53/61/569505361.db2.gz JIDQNRLYOXAXET-UHFFFAOYSA-N 0 0 448.541 2.784 50 30 IFEARN N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1 ZINC000009185465 569510094 /nfs/dbraw/zinc/51/00/94/569510094.db2.gz OHYAUWYOPQOYPE-KKYBAHIESA-N 0 0 443.553 2.780 50 30 IFEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000009186727 569510268 /nfs/dbraw/zinc/51/02/68/569510268.db2.gz GTDSUVHGKREZPF-NHFXJNLRSA-N 0 0 428.460 2.871 50 30 IFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(OC)c1 ZINC000009222205 569512695 /nfs/dbraw/zinc/51/26/95/569512695.db2.gz VOIPVAURCWAMOK-SZXQPVLSSA-N 0 0 427.464 2.989 50 30 IFEARN CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccco1 ZINC000009222300 569512722 /nfs/dbraw/zinc/51/27/22/569512722.db2.gz KFZYEDUPHAUUEG-LHLOQNFPSA-N 0 0 431.452 2.670 50 30 IFEARN N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccccc1 ZINC000009254602 569516369 /nfs/dbraw/zinc/51/63/69/569516369.db2.gz SXYQRIXDEYHFSH-UHFFFAOYSA-N 0 0 426.477 2.749 50 30 IFEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009274441 569518190 /nfs/dbraw/zinc/51/81/90/569518190.db2.gz FWGVVEPHQDENLZ-NHFXJNLRSA-N 0 0 442.537 2.901 50 30 IFEARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)c1C ZINC000009283707 569518907 /nfs/dbraw/zinc/51/89/07/569518907.db2.gz VTAYJTSCPKXMPX-UHFFFAOYSA-N 0 0 441.553 2.704 50 30 IFEARN Cc1cccc(N2C(=O)S[C@H](SC(=N)Nc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000009309436 569521605 /nfs/dbraw/zinc/52/16/05/569521605.db2.gz PNCJJWLEHRCDSM-HNNXBMFYSA-N 0 0 436.540 2.548 50 30 IFEARN COc1ccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(C)=O)c2)cc1 ZINC000009418765 569532496 /nfs/dbraw/zinc/53/24/96/569532496.db2.gz XYZVBFUAHWOWBV-ZPTLURPKSA-N 0 0 444.534 2.813 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009448886 569536119 /nfs/dbraw/zinc/53/61/19/569536119.db2.gz 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IFEARN COc1ccc(N2/C(=N/C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009452911 569536536 /nfs/dbraw/zinc/53/65/36/569536536.db2.gz ABCOIBKXAHBHQV-ZPTLURPKSA-N 0 0 430.551 2.929 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009488664 569539935 /nfs/dbraw/zinc/53/99/35/569539935.db2.gz OGKDJDBZHHLSSU-NPWLIUPYSA-N 0 0 446.525 2.872 50 30 IFEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CCOC ZINC000009557043 569546843 /nfs/dbraw/zinc/54/68/43/569546843.db2.gz NGWITHJCYGHYCN-VWLOTQADSA-N 0 0 448.475 2.607 50 30 IFEARN Cc1ccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccccc4C#N)n3n2)cc1 ZINC000009568967 569547512 /nfs/dbraw/zinc/54/75/12/569547512.db2.gz BYQVKUHHYRXARG-UHFFFAOYSA-N 0 0 430.493 2.935 50 30 IFEARN C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccncc1 ZINC000009633145 569554158 /nfs/dbraw/zinc/55/41/58/569554158.db2.gz HDEJIQJEQGIJGS-UHFFFAOYSA-N 0 0 434.481 2.842 50 30 IFEARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009663357 569557216 /nfs/dbraw/zinc/55/72/16/569557216.db2.gz BJIWOBPDWLEKIL-MRXNPFEDSA-N 0 0 441.509 2.917 50 30 IFEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009669659 569558134 /nfs/dbraw/zinc/55/81/34/569558134.db2.gz DEKZKZNXGQKCPL-UHFFFAOYSA-N 0 0 442.472 2.536 50 30 IFEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)cc2C1=O ZINC000009701510 569561249 /nfs/dbraw/zinc/56/12/49/569561249.db2.gz ZYDNLFYIULQWAY-CYBMUJFWSA-N 0 0 435.436 2.611 50 30 IFEARN N#Cc1ccc(C(=O)N(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C2CCCC2)cc1 ZINC000009738935 569564935 /nfs/dbraw/zinc/56/49/35/569564935.db2.gz IWYFEPSKCOLMEM-UHFFFAOYSA-N 0 0 429.480 2.628 50 30 IFEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000009818070 569569327 /nfs/dbraw/zinc/56/93/27/569569327.db2.gz ASPZJQCRBXQQSW-UHFFFAOYSA-N 0 0 444.437 2.732 50 30 IFEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1ccc(=O)n(Cc3ccccc3)n1)CCCC2 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C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4c[nH]cn4)c3)c(=O)c2c1 ZINC000020724284 519051513 /nfs/dbraw/zinc/05/15/13/519051513.db2.gz VSGHMOUJUZUGAY-UHFFFAOYSA-N 0 0 429.480 2.955 50 30 IFEARN C=CCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1 ZINC000064166340 519070454 /nfs/dbraw/zinc/07/04/54/519070454.db2.gz HEPJEEJPLAUNSN-VXKWHMMOSA-N 0 0 432.528 2.678 50 30 IFEARN C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC ZINC000024991965 519128812 /nfs/dbraw/zinc/12/88/12/519128812.db2.gz HGOHUVINKGYNGN-UHFFFAOYSA-N 0 0 447.539 2.916 50 30 IFEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O ZINC000009519066 519156505 /nfs/dbraw/zinc/15/65/05/519156505.db2.gz BGKYSHPMRRWUKF-GFCCVEGCSA-N 0 0 430.306 2.633 50 30 IFEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C(=O)OC)c2)n(-c2ccc(F)cc2)c1=O ZINC000037558443 519157728 /nfs/dbraw/zinc/15/77/28/519157728.db2.gz KTXOUUYTQIWBBV-UHFFFAOYSA-N 0 0 434.427 2.509 50 30 IFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(C)cc2C)c1=O ZINC000021655764 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ZINC000012421004 521974799 /nfs/dbraw/zinc/97/47/99/521974799.db2.gz AXKOVDGSYMLKTL-UHFFFAOYSA-N 0 0 437.525 2.790 50 30 IFEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020027325 522244104 /nfs/dbraw/zinc/24/41/04/522244104.db2.gz QMHNGYSSZLDZFN-JOCHJYFZSA-N 0 0 435.524 2.663 50 30 IFEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(Cc2cccc(F)c2)CC1 ZINC000021047242 523268512 /nfs/dbraw/zinc/26/85/12/523268512.db2.gz LYFGGEJFVDBUCU-UHFFFAOYSA-N 0 0 428.508 2.955 50 30 IFEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1 ZINC000012436740 523362675 /nfs/dbraw/zinc/36/26/75/523362675.db2.gz IWBQZYXLUFIFHA-WGOQTCKBSA-N 0 0 446.511 2.635 50 30 IFEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1 ZINC000018219687 523494146 /nfs/dbraw/zinc/49/41/46/523494146.db2.gz DLGJZDKRWHWRNQ-GOSISDBHSA-N 0 0 445.475 2.747 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1C ZINC000013451251 523558893 /nfs/dbraw/zinc/55/88/93/523558893.db2.gz ROEJDMSTKSWMDP-HXUWFJFHSA-N 0 0 442.537 2.976 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1 ZINC000013554586 523886865 /nfs/dbraw/zinc/88/68/65/523886865.db2.gz XNIUUHWTDJCDGW-NPWLIUPYSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1 ZINC000013554590 523887044 /nfs/dbraw/zinc/88/70/44/523887044.db2.gz XNIUUHWTDJCDGW-NCUQJHPUSA-N 0 0 448.541 2.674 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1 ZINC000009581112 523887076 /nfs/dbraw/zinc/88/70/76/523887076.db2.gz HMUDZNXMYCOGQN-BZHIBMDNSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000016277278 523913723 /nfs/dbraw/zinc/91/37/23/523913723.db2.gz IWFUMKVYMJVZLT-UHFFFAOYSA-N 0 0 437.562 2.669 50 30 IFEARN COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000013015086 523914573 /nfs/dbraw/zinc/91/45/73/523914573.db2.gz WINOAXADKRMNER-UHFFFAOYSA-N 0 0 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COc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009449965 524533916 /nfs/dbraw/zinc/53/39/16/524533916.db2.gz FYDFVCWDOMJPGH-BZWDDSEISA-N 0 0 434.514 2.678 50 30 IFEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009670429 524895365 /nfs/dbraw/zinc/89/53/65/524895365.db2.gz FKGQAUBFOWAXTF-UHFFFAOYSA-N 0 0 428.510 2.957 50 30 IFEARN COc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3c4ccccc4N(C)C3=O)S2)cc1 ZINC000000978505 524996937 /nfs/dbraw/zinc/99/69/37/524996937.db2.gz XKUFJLBSSJCZCH-NXVVXOECSA-N 0 0 429.479 2.831 50 30 IFEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CN2CCN(C/C=C/c3ccccc3)CC2)C1=O ZINC000022918525 525313125 /nfs/dbraw/zinc/31/31/25/525313125.db2.gz XPILUDVUUODZRD-JLEGMICCSA-N 0 0 429.524 2.614 50 30 IFEARN COc1ccc2cc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)ccc2c1 ZINC000012744927 525625235 /nfs/dbraw/zinc/62/52/35/525625235.db2.gz NULUAEFRQMYEFU-UHFFFAOYSA-N 0 0 437.521 2.999 50 30 IFEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O 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O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(CN2CCCC2=O)c1 ZINC000036386195 527370493 /nfs/dbraw/zinc/37/04/93/527370493.db2.gz XZTVFURAZYVYDV-UHFFFAOYSA-N 0 0 440.525 2.532 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(N2CCCC2=O)c1 ZINC000035361554 527370797 /nfs/dbraw/zinc/37/07/97/527370797.db2.gz JBYBURPMIYBMKX-UHFFFAOYSA-N 0 0 426.498 2.536 50 30 IFEARN O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)NC[C@H]1CCCO1 ZINC000056949838 527478548 /nfs/dbraw/zinc/47/85/48/527478548.db2.gz ZAOASJGWJGIVOJ-LJQANCHMSA-N 0 0 445.491 2.615 50 30 IFEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccc(Cl)cc1Cl)C1CC1 ZINC000009486445 527662522 /nfs/dbraw/zinc/66/25/22/527662522.db2.gz VYYWZNBJTXOEIM-CGIFUJBVSA-N 0 0 432.354 2.834 50 30 IFEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)CC1 ZINC000004326821 535605191 /nfs/dbraw/zinc/60/51/91/535605191.db2.gz MXMPJJPDNWXFMD-RDJZCZTQSA-N 0 0 440.500 2.595 50 30 IFEARN COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc1Br 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Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(Nc4ccccc4)s3)CC2)o1 ZINC000032809900 556394763 /nfs/dbraw/zinc/39/47/63/556394763.db2.gz XJZGTSMQCSJUBI-UHFFFAOYSA-N 0 0 441.542 2.891 50 30 IFEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000032888425 556511070 /nfs/dbraw/zinc/51/10/70/556511070.db2.gz FPCNYOHIVXNGJC-UHFFFAOYSA-N 0 0 425.836 2.887 50 30 IFEARN C=CCN(C(=O)C1CCN(C(C)=O)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000032721683 556547188 /nfs/dbraw/zinc/54/71/88/556547188.db2.gz PEMZYPVSCNIYNH-UHFFFAOYSA-N 0 0 447.582 2.991 50 30 IFEARN COc1ccc(C(=N)NOC(=O)c2cccc(I)c2)cc1OC ZINC000015769144 556549867 /nfs/dbraw/zinc/54/98/67/556549867.db2.gz HABRXQWMEPNZKN-UHFFFAOYSA-N 0 0 426.210 2.786 50 30 IFEARN C=CCc1ccc(OC[C@H](O)Cn2cnc3cc(OC)c(OC)cc3c2=O)c(OC)c1 ZINC000032907342 556559170 /nfs/dbraw/zinc/55/91/70/556559170.db2.gz MWZARXXYKAGRQS-MRXNPFEDSA-N 0 0 426.469 2.591 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000015952778 556569073 /nfs/dbraw/zinc/56/90/73/556569073.db2.gz JHKUIAYEGGBCEF-YJBOKZPZSA-N 0 0 447.896 2.811 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000033936368 556569758 /nfs/dbraw/zinc/56/97/58/556569758.db2.gz DWADMOHZQICJOL-JPJOULJCSA-N 0 0 429.469 2.577 50 30 IFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000033936400 556569986 /nfs/dbraw/zinc/56/99/86/556569986.db2.gz PGJRKXDZAYCQCM-JPJOULJCSA-N 0 0 427.453 2.591 50 30 IFEARN CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCOCC1 ZINC000016648472 556620004 /nfs/dbraw/zinc/62/00/04/556620004.db2.gz HSJYZDKFIWUADJ-UHFFFAOYSA-N 0 0 431.539 2.748 50 30 IFEARN Cc1ccc(Cn2c(N=NC(C)c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000017161175 556670710 /nfs/dbraw/zinc/67/07/10/556670710.db2.gz ZISXCEIZKFHJGL-AFUMVMLFSA-N 0 0 447.455 2.524 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000013728754 556721172 /nfs/dbraw/zinc/72/11/72/556721172.db2.gz DXHMHFNZGNANTM-FQEVSTJZSA-N 0 0 444.459 2.728 50 30 IFEARN Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(C[C@@H]4CCCO4)c3nc12 ZINC000013786698 556731589 /nfs/dbraw/zinc/73/15/89/556731589.db2.gz FYRXCXBNFSNEAT-MNIOXQSLSA-N 0 0 445.504 2.811 50 30 IFEARN CCOc1ccccc1/C=N/N=C(/c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2 ZINC000019318849 556736129 /nfs/dbraw/zinc/73/61/29/556736129.db2.gz FYAFHGHWFADSBK-MOUWLSRQSA-N 0 0 434.500 2.622 50 30 IFEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019633657 556833721 /nfs/dbraw/zinc/83/37/21/556833721.db2.gz OJEZSJGIAHDCQD-GCKAQTDUSA-N 0 0 441.480 2.982 50 30 IFEARN CCOc1ccc(NC(=NS(C)(=O)=O)NCc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000033116367 556862143 /nfs/dbraw/zinc/86/21/43/556862143.db2.gz BROBIGSCFFLYKI-UHFFFAOYSA-N 0 0 437.518 2.628 50 30 IFEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(C)cc2)c1=O ZINC000033141022 556877140 /nfs/dbraw/zinc/87/71/40/556877140.db2.gz NQLPXTXFRSTFPH-UHFFFAOYSA-N 0 0 439.541 2.743 50 30 IFEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2cccc(F)c2)c1=O ZINC000033141020 556877143 /nfs/dbraw/zinc/87/71/43/556877143.db2.gz ALXZRNPBFMSXRR-UHFFFAOYSA-N 0 0 443.504 2.574 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000019884756 556938170 /nfs/dbraw/zinc/93/81/70/556938170.db2.gz LFXABROQTBXGNZ-FQEVSTJZSA-N 0 0 428.435 2.875 50 30 IFEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019884329 556938255 /nfs/dbraw/zinc/93/82/55/556938255.db2.gz SCFVJLMLJXTNDM-LJQANCHMSA-N 0 0 428.510 2.667 50 30 IFEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000019999622 556957378 /nfs/dbraw/zinc/95/73/78/556957378.db2.gz NHLLDBINYKRNSD-OAQYLSRUSA-N 0 0 438.480 2.755 50 30 IFEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000020029238 556968103 /nfs/dbraw/zinc/96/81/03/556968103.db2.gz BSYAOPWQBQADSM-IBGZPJMESA-N 0 0 428.510 2.667 50 30 IFEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1cnn(CC)c1 ZINC000013960528 557006520 /nfs/dbraw/zinc/00/65/20/557006520.db2.gz HZEDLQJJSCMKHC-SFHVURJKSA-N 0 0 440.529 2.750 50 30 IFEARN CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)c1=O ZINC000010853001 557039734 /nfs/dbraw/zinc/03/97/34/557039734.db2.gz HDBOMRNSAVLPPV-UHFFFAOYSA-N 0 0 428.851 2.985 50 30 IFEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(C)ccc2C)c1 ZINC000046134065 557040854 /nfs/dbraw/zinc/04/08/54/557040854.db2.gz GXFNRKUPUALSRW-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN COc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2)cc1OC ZINC000046134151 557040866 /nfs/dbraw/zinc/04/08/66/557040866.db2.gz NTZLDDHKIUPGTO-UHFFFAOYSA-N 0 0 426.517 2.542 50 30 IFEARN CC(=O)Nc1cc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C)c2)ccc1C ZINC000046134211 557041012 /nfs/dbraw/zinc/04/10/12/557041012.db2.gz PENYPGGOMDSNSQ-UHFFFAOYSA-N 0 0 437.544 2.792 50 30 IFEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCCN2CCOCC2)cc(OC)c1 ZINC000046135017 557041655 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436.486 2.671 50 30 IFEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)Cn1ccc(=O)c2ccccc21 ZINC000048312563 557066912 /nfs/dbraw/zinc/06/69/12/557066912.db2.gz ZXPNJFOEGQTHIV-UHFFFAOYSA-N 0 0 444.470 2.529 50 30 IFEARN CC(C)C(=O)Nc1nc(CC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cs1 ZINC000048354119 557072314 /nfs/dbraw/zinc/07/23/14/557072314.db2.gz CWBZZPRRHBKKLZ-UHFFFAOYSA-N 0 0 425.558 2.886 50 30 IFEARN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C(=O)c2ccco2)CC1 ZINC000049662129 557117242 /nfs/dbraw/zinc/11/72/42/557117242.db2.gz MHISSMBNWCQCTD-XWRUHHDXSA-N 0 0 428.529 2.564 50 30 IFEARN CCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccccc1Cl ZINC000098087250 557123835 /nfs/dbraw/zinc/12/38/35/557123835.db2.gz CFGDHIQVFUZSJS-INIZCTEOSA-N 0 0 443.916 2.963 50 30 IFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008817500 557124106 /nfs/dbraw/zinc/12/41/06/557124106.db2.gz CCDBFXHAKUYTGW-SFHVURJKSA-N 0 0 431.441 2.920 50 30 IFEARN CN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1 ZINC000017840678 557125251 /nfs/dbraw/zinc/12/52/51/557125251.db2.gz SYBADFJEOLUFRB-UHFFFAOYSA-N 0 0 440.569 2.602 50 30 IFEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 ZINC000002769730 557130806 /nfs/dbraw/zinc/13/08/06/557130806.db2.gz YBRKXOMHAKLFOA-UHFFFAOYSA-N 0 0 448.570 2.859 50 30 IFEARN C#CC(C)(C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002812395 557130882 /nfs/dbraw/zinc/13/08/82/557130882.db2.gz NCXOETFVCKZQFB-UHFFFAOYSA-N 0 0 430.526 2.736 50 30 IFEARN N#Cc1ccc(NC(=S)NCCN2CCN(C(=S)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000033367330 557135152 /nfs/dbraw/zinc/13/51/52/557135152.db2.gz DYGSOWKGTJBOEX-UHFFFAOYSA-N 0 0 449.609 2.731 50 30 IFEARN COc1ccc2[nH]cc(CCNC(c3ccccc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1 ZINC000016957039 557158327 /nfs/dbraw/zinc/15/83/27/557158327.db2.gz UUICPAVFWZFZFM-DAFNUICNSA-N 0 0 432.480 2.875 50 30 IFEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000024929056 557180923 /nfs/dbraw/zinc/18/09/23/557180923.db2.gz BXQGVPSDFVUMJC-MRXNPFEDSA-N 0 0 436.468 2.559 50 30 IFEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCCC3)[C@H]2C1 ZINC000247653912 557199423 /nfs/dbraw/zinc/19/94/23/557199423.db2.gz OHACOWNELMYPSW-NZQKXSOJSA-N 0 0 431.496 2.956 50 30 IFEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975327 557209593 /nfs/dbraw/zinc/20/95/93/557209593.db2.gz NKQFYLITNQGJAF-QKDOTCOFSA-N 0 0 435.502 2.863 50 30 IFEARN C=CCN1CCN(C(=O)c2c(OCc3c(C)noc3C)cc(=O)n3c2CCCCC3)CC1 ZINC000583648805 557241691 /nfs/dbraw/zinc/24/16/91/557241691.db2.gz SCBBPIWUAYFGIA-UHFFFAOYSA-N 0 0 440.544 2.702 50 30 IFEARN O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1 ZINC000026967469 557252804 /nfs/dbraw/zinc/25/28/04/557252804.db2.gz IQJMTTKXBLXCPF-FCQRQVBFSA-N 0 0 431.461 2.951 50 30 IFEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/N(CCO)C3=NS(=O)(=O)c4ccccc43)o2)cc1 ZINC000027572081 557265848 /nfs/dbraw/zinc/26/58/48/557265848.db2.gz YPWBZCQCQCCWFP-FYJGNVAPSA-N 0 0 440.437 2.632 50 30 IFEARN CN(C)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300096 557270834 /nfs/dbraw/zinc/27/08/34/557270834.db2.gz RJGSQMPEAPIPQW-SFEJASTKSA-N 0 0 443.594 2.987 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000101300713 557271178 /nfs/dbraw/zinc/27/11/78/557271178.db2.gz XMEWTNZMACLBMM-RQIDFLJBSA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304348 557271480 /nfs/dbraw/zinc/27/14/80/557271480.db2.gz OOQYQIVIKPXZKE-CAYDIFKVSA-N 0 0 446.550 2.548 50 30 IFEARN COc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313548 557272504 /nfs/dbraw/zinc/27/25/04/557272504.db2.gz LNAFOSRCYQULOM-QZDOXPCSSA-N 0 0 430.551 2.929 50 30 IFEARN COc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313680 557272624 /nfs/dbraw/zinc/27/26/24/557272624.db2.gz QCDVEZLSLHNPQJ-CAYDIFKVSA-N 0 0 446.550 2.548 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314334 557272882 /nfs/dbraw/zinc/27/28/82/557272882.db2.gz VCPBGZRPZCENNF-DGJSXLQFSA-N 0 0 448.541 2.674 50 30 IFEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCCC(=O)NCCC ZINC000101433422 557285449 /nfs/dbraw/zinc/28/54/49/557285449.db2.gz GFCYLNMCPUSHBV-LJQANCHMSA-N 0 0 440.629 2.690 50 30 IFEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@H](c2ccccc2)N1c1cccc(S(N)(=O)=O)c1 ZINC000102309663 557316269 /nfs/dbraw/zinc/31/62/69/557316269.db2.gz HQTOTZASWINJRE-FQEVSTJZSA-N 0 0 445.504 2.668 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102488278 557331715 /nfs/dbraw/zinc/33/17/15/557331715.db2.gz YTSRJTWZZUHVPC-YDJIHCHBSA-N 0 0 427.453 2.868 50 30 IFEARN COc1ccccc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000102590437 557356914 /nfs/dbraw/zinc/35/69/14/557356914.db2.gz CIQBXXNOPZHVTK-FQEVSTJZSA-N 0 0 438.528 2.972 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccccc2)cc1 ZINC000102591745 557357002 /nfs/dbraw/zinc/35/70/02/557357002.db2.gz VGRCMWDUSCYTCW-SFEJASTKSA-N 0 0 444.578 2.577 50 30 IFEARN COc1cccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102626910 557360326 /nfs/dbraw/zinc/36/03/26/557360326.db2.gz NWMLDMIGNOHKCC-SJYAKKJOSA-N 0 0 448.541 2.674 50 30 IFEARN CC(=O)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102661806 557362060 /nfs/dbraw/zinc/36/20/60/557362060.db2.gz DUWFQSTVTKEJQD-RRQHQGNBSA-N 0 0 446.525 2.872 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000102707627 557367130 /nfs/dbraw/zinc/36/71/30/557367130.db2.gz CMPKKJACVUPIKR-ASBLKLPYSA-N 0 0 447.896 2.654 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000102708802 557367583 /nfs/dbraw/zinc/36/75/83/557367583.db2.gz MXRYBCAFOQBVRU-CAWJRREQSA-N 0 0 434.514 2.895 50 30 IFEARN COc1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000102676551 557367989 /nfs/dbraw/zinc/36/79/89/557367989.db2.gz TZDPRWVTSHKPBH-QNVBTPIISA-N 0 0 438.571 2.886 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102731111 557371402 /nfs/dbraw/zinc/37/14/02/557371402.db2.gz XFJFGMFENVTVNF-JBCNATCCSA-N 0 0 446.463 2.561 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102719499 557375681 /nfs/dbraw/zinc/37/56/81/557375681.db2.gz DTGNHJPUJWDDIT-WOOAAIBNSA-N 0 0 427.453 2.781 50 30 IFEARN N#Cc1c(NC(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)sc2c1CCCCC2 ZINC000023821804 557375962 /nfs/dbraw/zinc/37/59/62/557375962.db2.gz QCQACLCQSITINL-SFHVURJKSA-N 0 0 430.574 2.540 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1F ZINC000102743614 557376734 /nfs/dbraw/zinc/37/67/34/557376734.db2.gz RMXCGHSOMLNOQZ-WOOAAIBNSA-N 0 0 446.500 2.650 50 30 IFEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000102750302 557382521 /nfs/dbraw/zinc/38/25/21/557382521.db2.gz QUUUPNLAWLZHHW-YDJIHCHBSA-N 0 0 436.443 2.938 50 30 IFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1F ZINC000102750518 557382863 /nfs/dbraw/zinc/38/28/63/557382863.db2.gz LEBKCDZRUDQKRS-MRJHHRETSA-N 0 0 440.471 2.588 50 30 IFEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102804069 557385996 /nfs/dbraw/zinc/38/59/96/557385996.db2.gz MWFJSXVJTHNREQ-MRJHHRETSA-N 0 0 429.432 2.870 50 30 IFEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NC[C@H]2CCCO2)SC1=S ZINC000102823200 557393741 /nfs/dbraw/zinc/39/37/41/557393741.db2.gz GFSQQTRIILEMIE-WDGDVPDHSA-N 0 0 428.539 2.673 50 30 IFEARN COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC ZINC000100308238 557398916 /nfs/dbraw/zinc/39/89/16/557398916.db2.gz GBNDADKKVZCDAO-GOTYSUTNSA-N 0 0 431.489 2.893 50 30 IFEARN COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC ZINC000100308245 557398941 /nfs/dbraw/zinc/39/89/41/557398941.db2.gz GBNDADKKVZCDAO-YQMDHOPXSA-N 0 0 431.489 2.893 50 30 IFEARN CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102869599 557405083 /nfs/dbraw/zinc/40/50/83/557405083.db2.gz LCAJIXDJAVIILP-NHFXJNLRSA-N 0 0 440.452 2.588 50 30 IFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2F)cc1 ZINC000102888646 557405087 /nfs/dbraw/zinc/40/50/87/557405087.db2.gz JBMWIMATEJRXSG-YDJIHCHBSA-N 0 0 429.444 2.655 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)cc1 ZINC000102890670 557405493 /nfs/dbraw/zinc/40/54/93/557405493.db2.gz JFPJXEZZTYHSDB-NHFXJNLRSA-N 0 0 425.437 2.535 50 30 IFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102883040 557408789 /nfs/dbraw/zinc/40/87/89/557408789.db2.gz JJSFATASBRUFCQ-LFVOPCPISA-N 0 0 426.425 2.980 50 30 IFEARN C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1Cl ZINC000018352574 557497459 /nfs/dbraw/zinc/49/74/59/557497459.db2.gz YJUDJMDMWDTEBP-UHFFFAOYSA-N 0 0 446.912 2.628 50 30 IFEARN N#CCN1c2ccccc2[C@@]2(Nc3ccccc3-c3nc(=O)c(-c4ccccc4)nn32)C1=O ZINC000685944024 557839094 /nfs/dbraw/zinc/83/90/94/557839094.db2.gz WRMOJNMFJLDPPO-VWLOTQADSA-N 0 0 432.443 2.969 50 30 IFEARN C=CCN1c2c(c(=O)oc3ccccc23)[C@@]2(C1=O)c1ccccc1OC(N)=C2C(=O)OCC ZINC000001050556 562920170 /nfs/dbraw/zinc/92/01/70/562920170.db2.gz CEAKLTKTWVZFQW-VWLOTQADSA-N 0 0 444.443 2.738 50 30 IFEARN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000006498883 562946952 /nfs/dbraw/zinc/94/69/52/562946952.db2.gz ARRXHMFQZZQUKN-NRFANRHFSA-N 0 0 442.479 2.903 50 30 IFEARN C[C@H](CNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009530023 562973033 /nfs/dbraw/zinc/97/30/33/562973033.db2.gz JLZYPLVYZZMXAJ-CCKFTAQKSA-N 0 0 429.567 2.710 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000009580415 562973533 /nfs/dbraw/zinc/97/35/33/562973533.db2.gz MXRYBCAFOQBVRU-IJVGZKLBSA-N 0 0 434.514 2.895 50 30 IFEARN Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860614 562977622 /nfs/dbraw/zinc/97/76/22/562977622.db2.gz PQGWOYJYXJSDEG-ROUUACIJSA-N 0 0 433.530 2.554 50 30 IFEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)[C@@H]1COc2ccccc2O1 ZINC000013136541 562985114 /nfs/dbraw/zinc/98/51/14/562985114.db2.gz UJUBLRFJLPKXOI-IBGZPJMESA-N 0 0 429.498 2.716 50 30 IFEARN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000020219208 563024135 /nfs/dbraw/zinc/02/41/35/563024135.db2.gz YWLFUDVVYHKELX-KRWDZBQOSA-N 0 0 431.514 2.572 50 30 IFEARN COc1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020218892 563024138 /nfs/dbraw/zinc/02/41/38/563024138.db2.gz RFFCRMYNEHOUMX-UVIRAJKCSA-N 0 0 438.480 2.598 50 30 IFEARN CCOc1ccc(S(=O)(=O)Nc2ccccc2-n2ncc(C#N)c2N)cc1OCC ZINC000024578385 568624067 /nfs/dbraw/zinc/62/40/67/568624067.db2.gz ITBDIMZOMSAWSJ-UHFFFAOYSA-N 0 0 427.486 2.924 50 30 IFEARN CC(=O)N1CCc2cc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)ccc21 ZINC000025163598 568645342 /nfs/dbraw/zinc/64/53/42/568645342.db2.gz HUQFKYCSMQFAQY-UHFFFAOYSA-N 0 0 446.486 2.737 50 30 IFEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)Nc2nnnn21 ZINC000001073464 568657769 /nfs/dbraw/zinc/65/77/69/568657769.db2.gz GQPFECFMAVGPCD-OAHLLOKOSA-N 0 0 440.257 2.869 50 30 IFEARN CN(CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025538243 568664317 /nfs/dbraw/zinc/66/43/17/568664317.db2.gz AHWKRJNBIQPKCE-UHFFFAOYSA-N 0 0 428.514 2.802 50 30 IFEARN C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC=C)C4=O)c(=O)n3n2)cc1 ZINC000003650884 568752792 /nfs/dbraw/zinc/75/27/92/568752792.db2.gz XNBWRQDTJCEIOU-VXPUYCOJSA-N 0 0 442.500 2.833 50 30 IFEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCn4cccn4)ccc3C2=O)c1OC ZINC000263586743 568759468 /nfs/dbraw/zinc/75/94/68/568759468.db2.gz XLRUGDWGPBUHLR-BKUYFWCQSA-N 0 0 449.463 2.712 50 30 IFEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 ZINC000014943862 568800751 /nfs/dbraw/zinc/80/07/51/568800751.db2.gz PGTHVNOOVOQNSQ-LKBUQDJMSA-N 0 0 425.437 2.787 50 30 IFEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1 ZINC000025963740 568806334 /nfs/dbraw/zinc/80/63/34/568806334.db2.gz ARPUDISVJVYDCB-FQEVSTJZSA-N 0 0 444.447 2.786 50 30 IFEARN C=CCOc1ccc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000015723977 568812292 /nfs/dbraw/zinc/81/22/92/568812292.db2.gz VGQWTEKVGRCVNV-PDGQHHTCSA-N 0 0 427.482 2.714 50 30 IFEARN C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000009260231 568818421 /nfs/dbraw/zinc/81/84/21/568818421.db2.gz UOJRQLZPVXVSKB-UHFFFAOYSA-N 0 0 425.304 2.621 50 30 IFEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000014252366 568825566 /nfs/dbraw/zinc/82/55/66/568825566.db2.gz RVYRPLZJTQLYCK-HOCLYGCPSA-N 0 0 448.570 2.688 50 30 IFEARN C=CCn1cnn(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1=S ZINC000014246917 568825574 /nfs/dbraw/zinc/82/55/74/568825574.db2.gz OQHAEJPJRHCRPD-UHFFFAOYSA-N 0 0 448.401 2.871 50 30 IFEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)Cn1cc(NC(=O)CCc2ccccc2OC)cn1 ZINC000014961204 568827911 /nfs/dbraw/zinc/82/79/11/568827911.db2.gz UGPUOYJIDBVRAT-GOSISDBHSA-N 0 0 440.544 2.851 50 30 IFEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S ZINC000016214886 568829448 /nfs/dbraw/zinc/82/94/48/568829448.db2.gz COEHMCVMRWQZRN-WQRHYEAKSA-N 0 0 433.489 2.959 50 30 IFEARN C=CCN(c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1)S(C)(=O)=O ZINC000016217054 568829490 /nfs/dbraw/zinc/82/94/90/568829490.db2.gz VSLCPKCOCZWMRC-UHFFFAOYSA-N 0 0 429.542 2.610 50 30 IFEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 ZINC000016736570 568830253 /nfs/dbraw/zinc/83/02/53/568830253.db2.gz WAPXYQKHMQJRBK-MOSHPQCFSA-N 0 0 449.488 2.864 50 30 IFEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000024606616 568860789 /nfs/dbraw/zinc/86/07/89/568860789.db2.gz YZNFZTVMNWLGNT-OAHLLOKOSA-N 0 0 433.555 2.703 50 30 IFEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 ZINC000024749915 568860818 /nfs/dbraw/zinc/86/08/18/568860818.db2.gz NATPCUBTJWKRBD-OAHLLOKOSA-N 0 0 430.382 2.955 50 30 IFEARN C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccncc1 ZINC000024972122 568861064 /nfs/dbraw/zinc/86/10/64/568861064.db2.gz LPLFWXLRUCBQCS-UHFFFAOYSA-N 0 0 445.570 2.948 50 30 IFEARN COc1cc(C#N)ccc1OC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 ZINC000015988418 568861939 /nfs/dbraw/zinc/86/19/39/568861939.db2.gz KFYJGOQSRRPVFU-UHFFFAOYSA-N 0 0 439.287 2.799 50 30 IFEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000029797882 568865618 /nfs/dbraw/zinc/86/56/18/568865618.db2.gz KTBOVTPCQHRTEO-HXUWFJFHSA-N 0 0 440.521 2.737 50 30 IFEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000032579261 568866256 /nfs/dbraw/zinc/86/62/56/568866256.db2.gz DHVLHLUPRRNXNZ-IBGZPJMESA-N 0 0 443.573 2.542 50 30 IFEARN CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1 ZINC000102787096 568889318 /nfs/dbraw/zinc/88/93/18/568889318.db2.gz RJLFPQMYEHSMSK-BSYVCWPDSA-N 0 0 429.498 2.799 50 30 IFEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001791941 568908009 /nfs/dbraw/zinc/90/80/09/568908009.db2.gz YJDXTSYGNFMXME-MNJKBJKMSA-N 0 0 446.528 2.973 50 30 IFEARN C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000245324851 568914829 /nfs/dbraw/zinc/91/48/29/568914829.db2.gz ALRTVVBESAYMHI-VIVFDGCKSA-N 0 0 434.514 2.895 50 30 IFEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)C1 ZINC000245312537 568914832 /nfs/dbraw/zinc/91/48/32/568914832.db2.gz VRNMYRSDOYQESS-ZACQAIPSSA-N 0 0 440.500 2.595 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1 ZINC000245325558 568915014 /nfs/dbraw/zinc/91/50/14/568915014.db2.gz FRNHSCMVRMEJEB-AYSBOSTJSA-N 0 0 435.354 2.774 50 30 IFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1 ZINC000245329043 568915373 /nfs/dbraw/zinc/91/53/73/568915373.db2.gz XEVILXMDARFIPW-AYSBOSTJSA-N 0 0 435.354 2.774 50 30 IFEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2CN(C(C)=O)C2)ccc1Cl ZINC000078966558 568922451 /nfs/dbraw/zinc/92/24/51/568922451.db2.gz WVJOURRZVXKYSS-UHFFFAOYSA-N 0 0 447.944 2.682 50 30 IFEARN N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCOCC1 ZINC000027022990 568938932 /nfs/dbraw/zinc/93/89/32/568938932.db2.gz UTPRSNQUSDJARZ-FOWTUZBSSA-N 0 0 426.523 2.827 50 30 IFEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000002065894 568941500 /nfs/dbraw/zinc/94/15/00/568941500.db2.gz NHDFFRKHODCVLU-GOSISDBHSA-N 0 0 425.514 2.685 50 30 IFEARN N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(CO)ccc43)CC1)CCCC2 ZINC000036357455 569084596 /nfs/dbraw/zinc/08/45/96/569084596.db2.gz ZWWSQBSPQQKDIO-QHCPKHFHSA-N 0 0 445.523 2.754 50 30 IFEARN Cc1cc(N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)n2c3ccccc3nc2c1C#N ZINC000089598894 569159677 /nfs/dbraw/zinc/15/96/77/569159677.db2.gz RYCMGGMBMCMRAB-HXUWFJFHSA-N 0 0 440.507 2.682 50 30 IFEARN COc1cc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc(OC)c1OC ZINC000016768473 569161430 /nfs/dbraw/zinc/16/14/30/569161430.db2.gz HOXMOJDGZWNHBO-AATRIKPKSA-N 0 0 428.489 2.877 50 30 IFEARN N#Cc1c(N)n2nc(N)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c2nc1-c1cccs1 ZINC000017173070 569175312 /nfs/dbraw/zinc/17/53/12/569175312.db2.gz YEKCVHNNWDYFLC-WCWDXBQESA-N 0 0 439.486 2.557 50 30 IFEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000025783429 569186285 /nfs/dbraw/zinc/18/62/85/569186285.db2.gz MGNDMJPICLSLQE-DHRITJCHSA-N 0 0 440.463 2.776 50 30 IFEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)cc1 ZINC000252617470 569197759 /nfs/dbraw/zinc/19/77/59/569197759.db2.gz KTJNIZYQDKYMBM-UHFFFAOYSA-N 0 0 436.432 2.512 50 30 IFEARN CCC(CN1C(=O)c2ccccc2C1=O)=NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000252641342 569209264 /nfs/dbraw/zinc/20/92/64/569209264.db2.gz ZCIIISAJTNVLHD-UHFFFAOYSA-N 0 0 426.341 2.722 50 30 IFEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 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CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000253533765 569284018 /nfs/dbraw/zinc/28/40/18/569284018.db2.gz IZCYHZAQYDURFA-LTADKHTISA-N 0 0 446.540 2.923 50 30 IFEARN CCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](C)[C@]2(O)C(=O)CO)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000253534202 569284075 /nfs/dbraw/zinc/28/40/75/569284075.db2.gz OUCYFHOXWKSTGO-QIZWWMGASA-N 0 0 448.531 2.857 50 30 IFEARN COc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018200541 569287968 /nfs/dbraw/zinc/28/79/68/569287968.db2.gz XKFCQPIDEJKFGJ-GTNSWQLSSA-N 0 0 437.477 2.797 50 30 IFEARN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009222912 569294488 /nfs/dbraw/zinc/29/44/88/569294488.db2.gz HZEGEVFYPAPKLJ-SGWCAAJKSA-N 0 0 445.454 2.828 50 30 IFEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCN3CCOCC3)c(=N)c1[C@H]2c1ccccc1 ZINC000002414157 569301271 /nfs/dbraw/zinc/30/12/71/569301271.db2.gz HMUVWBQRHWAIOH-FQEVSTJZSA-N 0 0 434.540 2.862 50 30 IFEARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000013129042 569311274 /nfs/dbraw/zinc/31/12/74/569311274.db2.gz JPXOWLCKIORXMZ-IBGZPJMESA-N 0 0 427.804 2.526 50 30 IFEARN C=C(C)CN(CC)C(=O)COC(=O)c1cccn2c(I)cnc12 ZINC000079064891 569324256 /nfs/dbraw/zinc/32/42/56/569324256.db2.gz SSDWKKZJZZPKCW-UHFFFAOYSA-N 0 0 427.242 2.520 50 30 IFEARN C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000079071937 569324579 /nfs/dbraw/zinc/32/45/79/569324579.db2.gz MMASYAWFJPGNBJ-JOCHJYFZSA-N 0 0 426.423 2.921 50 30 IFEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(F)cc1 ZINC000020171754 569354429 /nfs/dbraw/zinc/35/44/29/569354429.db2.gz KQQVMJXNBLSFTE-NRFANRHFSA-N 0 0 440.471 2.832 50 30 IFEARN CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(C#N)c4)CC3)c2c1 ZINC000020213167 569356071 /nfs/dbraw/zinc/35/60/71/569356071.db2.gz GMQSDURBZYDODA-UHFFFAOYSA-N 0 0 430.508 2.983 50 30 IFEARN C=CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000020347390 569361055 /nfs/dbraw/zinc/36/10/55/569361055.db2.gz GQWDQVHRPTVHKR-OAQYLSRUSA-N 0 0 440.540 2.710 50 30 IFEARN O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1 ZINC000020354761 569361094 /nfs/dbraw/zinc/36/10/94/569361094.db2.gz YQXSIRPYLMZEEI-RBUKOAKNSA-N 0 0 433.599 2.725 50 30 IFEARN CCOC(=O)NC(=O)C(=CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(C)=O ZINC000020405571 569363841 /nfs/dbraw/zinc/36/38/41/569363841.db2.gz LNLOXTXPLIPLQX-JLHYYAGUSA-N 0 0 448.829 2.621 50 30 IFEARN Cc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1C ZINC000096322540 569394707 /nfs/dbraw/zinc/39/47/07/569394707.db2.gz RRXCXUMUQPGNFD-UHFFFAOYSA-N 0 0 437.463 2.938 50 30 IFEARN Cc1ccc(C)c(-c2cc3c4nn(CC(=O)Nc5ccc(C#N)cc5)c(=O)n4ccn3n2)c1 ZINC000096322570 569394791 /nfs/dbraw/zinc/39/47/91/569394791.db2.gz CJDLBMIUQNZKEZ-UHFFFAOYSA-N 0 0 437.463 2.938 50 30 IFEARN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1 ZINC000096458315 569400711 /nfs/dbraw/zinc/40/07/11/569400711.db2.gz 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C#CCOc1cccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc32)c1 ZINC000031807505 569457597 /nfs/dbraw/zinc/45/75/97/569457597.db2.gz LNPALUHALOTUGM-GOSISDBHSA-N 0 0 431.481 2.634 50 30 IFEARN C=CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)ccc1OC ZINC000031809287 569457722 /nfs/dbraw/zinc/45/77/22/569457722.db2.gz KQTQFZWKIRRJJU-AWEZNQCLSA-N 0 0 431.456 2.895 50 30 IFEARN Oc1ccc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004113508 569459555 /nfs/dbraw/zinc/45/95/55/569459555.db2.gz PLGBBPJHUHNBSR-UDWIEESQSA-N 0 0 432.326 2.986 50 30 IFEARN COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000067205624 569464581 /nfs/dbraw/zinc/46/45/81/569464581.db2.gz XANUBCHAVQEEHA-UHFFFAOYSA-N 0 0 446.488 2.792 50 30 IFEARN CNC(=S)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000008789624 569475917 /nfs/dbraw/zinc/47/59/17/569475917.db2.gz VWQJHWHNEGHXMK-QVYHQVDHSA-N 0 0 449.638 2.803 50 30 IFEARN 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CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008871165 569480737 /nfs/dbraw/zinc/48/07/37/569480737.db2.gz QULNJCVSEDSANK-FQEVSTJZSA-N 0 0 439.516 2.949 50 30 IFEARN Brc1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000008872011 569480894 /nfs/dbraw/zinc/48/08/94/569480894.db2.gz XXNCYJQNGFIHAO-DEDYPNTBSA-N 0 0 432.326 2.517 50 30 IFEARN CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCCSCc1ccccc1C#N ZINC000039978262 569482195 /nfs/dbraw/zinc/48/21/95/569482195.db2.gz SPULYJMXDMXXOV-HXUWFJFHSA-N 0 0 431.583 2.911 50 30 IFEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)CCCNC(=O)c1ccsc1 ZINC000040087162 569486723 /nfs/dbraw/zinc/48/67/23/569486723.db2.gz NLBLNRDFYISUFN-UHFFFAOYSA-N 0 0 436.541 2.647 50 30 IFEARN COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(N(C)C)cc2)cc1 ZINC000008990931 569495287 /nfs/dbraw/zinc/49/52/87/569495287.db2.gz ZLVRNZYYAMVVHS-ZSBAHVMLSA-N 0 0 445.566 2.676 50 30 IFEARN N#Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1Cl ZINC000009114234 569502570 /nfs/dbraw/zinc/50/25/70/569502570.db2.gz GMXGPKLNAAMCGY-UHFFFAOYSA-N 0 0 444.831 2.752 50 30 IFEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1C ZINC000009123038 569504189 /nfs/dbraw/zinc/50/41/89/569504189.db2.gz GXEJKGRQRAXWDU-FQEVSTJZSA-N 0 0 446.463 2.987 50 30 IFEARN Cn1c2nc(N=NCc3cccs3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000009190677 569510570 /nfs/dbraw/zinc/51/05/70/569510570.db2.gz CBVODOWHWRZXAD-UFFVCSGVSA-N 0 0 428.905 2.643 50 30 IFEARN COc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCOCC4)o3)SC2=S)cc1 ZINC000009210137 569511600 /nfs/dbraw/zinc/51/16/00/569511600.db2.gz KFOPEXYMRUONFU-MHWRWJLKSA-N 0 0 442.522 2.793 50 30 IFEARN C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1 ZINC000009223353 569512968 /nfs/dbraw/zinc/51/29/68/569512968.db2.gz OVHHYWSLXDVLMZ-GFCCVEGCSA-N 0 0 428.536 2.747 50 30 IFEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000009239999 569514607 /nfs/dbraw/zinc/51/46/07/569514607.db2.gz YTJDQLNJHNGXSL-QLTQQZPISA-N 0 0 435.340 2.990 50 30 IFEARN COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)cc1 ZINC000009290068 569519694 /nfs/dbraw/zinc/51/96/94/569519694.db2.gz NRYGKPOPTLCPBE-UHFFFAOYSA-N 0 0 442.522 2.619 50 30 IFEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000009317633 569522328 /nfs/dbraw/zinc/52/23/28/569522328.db2.gz HOTZDVIUJZJJMP-UHFFFAOYSA-N 0 0 437.443 2.653 50 30 IFEARN COc1cc(C=Nn2c(=O)[nH]c3c4cc(Cl)ccc4[nH]c3c2=O)cc(OC)c1OC ZINC000009353214 569524844 /nfs/dbraw/zinc/52/48/44/569524844.db2.gz FDTUUBGTOQPUFK-LSFURLLWSA-N 0 0 428.832 2.733 50 30 IFEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000009409694 569531117 /nfs/dbraw/zinc/53/11/17/569531117.db2.gz QCFOVWZVEYEZFG-WBVHZDCISA-N 0 0 432.885 2.500 50 30 IFEARN CCCCOc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419980 569532622 /nfs/dbraw/zinc/53/26/22/569532622.db2.gz KRTPJMAFLUUXJI-RNEKCMENSA-N 0 0 438.571 2.646 50 30 IFEARN COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000009446694 569535944 /nfs/dbraw/zinc/53/59/44/569535944.db2.gz SKTLJGHNULCFRC-WLSHBCHJSA-N 0 0 446.550 2.548 50 30 IFEARN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000009450355 569536287 /nfs/dbraw/zinc/53/62/87/569536287.db2.gz GRPNXNDVOBJEKL-MMCXBBQTSA-N 0 0 432.542 2.708 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000009453013 569536586 /nfs/dbraw/zinc/53/65/86/569536586.db2.gz XMYCMRRKFZRRRF-WLSHBCHJSA-N 0 0 430.551 2.535 50 30 IFEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCCC)cc1 ZINC000009489368 569539944 /nfs/dbraw/zinc/53/99/44/569539944.db2.gz PTZLHYAKSUUZGZ-LJQANCHMSA-N 0 0 439.512 2.824 50 30 IFEARN CCOc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009489348 569539983 /nfs/dbraw/zinc/53/99/83/569539983.db2.gz OWIQEHVMAYJHRA-SFHVURJKSA-N 0 0 439.512 2.692 50 30 IFEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009510446 569542779 /nfs/dbraw/zinc/54/27/79/569542779.db2.gz SOZYLQCHDMVXCX-RIFXBLHOSA-N 0 0 436.555 2.987 50 30 IFEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCOC ZINC000009556981 569546867 /nfs/dbraw/zinc/54/68/67/569546867.db2.gz SGPLYJJKYKCPCD-RUZDIDTESA-N 0 0 432.476 2.907 50 30 IFEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000009580070 569548692 /nfs/dbraw/zinc/54/86/92/569548692.db2.gz VGBGGHOZOIXJBL-DJCGZYENSA-N 0 0 436.555 2.987 50 30 IFEARN CC(=O)c1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009580046 569548720 /nfs/dbraw/zinc/54/87/20/569548720.db2.gz FVJZCXGDZDTMSB-ZPTLURPKSA-N 0 0 428.535 2.733 50 30 IFEARN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000009580553 569548818 /nfs/dbraw/zinc/54/88/18/569548818.db2.gz QUWNIVBAZVSUEP-BZWDDSEISA-N 0 0 434.514 2.678 50 30 IFEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000009660464 569556828 /nfs/dbraw/zinc/55/68/28/569556828.db2.gz RIJOAQUNZHKWSS-ZSEKCTLFSA-N 0 0 449.467 2.820 50 30 IFEARN CCOc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000009670769 569558416 /nfs/dbraw/zinc/55/84/16/569558416.db2.gz CSNSNOQNFBXJPE-UHFFFAOYSA-N 0 0 449.554 2.932 50 30 IFEARN CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)c1 ZINC000009762049 569566400 /nfs/dbraw/zinc/56/64/00/569566400.db2.gz JEZJZMQKWGWKPN-UHFFFAOYSA-N 0 0 433.511 2.790 50 30 IFEARN C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000009823412 569569577 /nfs/dbraw/zinc/56/95/77/569569577.db2.gz LDXINCOEBJCHIE-IBGZPJMESA-N 0 0 427.258 2.726 50 30 IFEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(Br)cc2)n(C)c1=O ZINC000009829499 569570101 /nfs/dbraw/zinc/57/01/01/569570101.db2.gz NTVZGZSVDUYADI-UHFFFAOYSA-N 0 0 428.290 2.704 50 30 IFEARN C=CCNc1cc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-] ZINC000009971868 569576348 /nfs/dbraw/zinc/57/63/48/569576348.db2.gz DTZZFZLMFOBJTI-UHFFFAOYSA-N 0 0 447.473 2.612 50 30 IFEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000009985322 569576749 /nfs/dbraw/zinc/57/67/49/569576749.db2.gz HKUCSKVQIXUBAM-NRFANRHFSA-N 0 0 429.498 2.699 50 30 IFEARN