smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3)cc2C(=O)NO)cc1 ZINC000001494169 561676520 /nfs/dbraw/zinc/67/65/20/561676520.db2.gz MWNWUYJAANVQLN-UHFFFAOYSA-N 0 0 503.580 4.580 1 30 KJEFRN C=CC(C)(C)N1c2ccccc2[C@]2(O)C[C@@H]3C(=O)N4C=CC(C)(C)c5[nH]c6ccccc6c5C=C4C(=O)N3[C@H]12 ZINC000001617593 561677686 /nfs/dbraw/zinc/67/76/86/561677686.db2.gz XOYCJCSLHCTYSV-CUHSMEASSA-N 0 0 520.633 4.755 1 30 KJEFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(C#N)cc1)CC2 ZINC000001631515 561677943 /nfs/dbraw/zinc/67/79/43/561677943.db2.gz BJBKMILMAFQOJV-NRFANRHFSA-N 0 0 502.592 4.750 1 30 KJEFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](CC(=O)Oc1cccc(C#N)c1)C2 ZINC000001631521 561677942 /nfs/dbraw/zinc/67/79/42/561677942.db2.gz YWIZEUWFWOOXOJ-KRWDZBQOSA-N 0 0 503.576 4.969 1 30 KJEFRN Cc1ccc(S(=O)(=O)ON2C(=O)c3c(c(-c4ccccc4)c(-c4ccccc4)c(C#N)c3N)C2=O)cc1 ZINC000001859606 561679757 /nfs/dbraw/zinc/67/97/57/561679757.db2.gz SIMLLKKCRICXKI-UHFFFAOYSA-N 0 0 509.543 4.699 1 30 KJEFRN CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000003916159 561684991 /nfs/dbraw/zinc/68/49/91/561684991.db2.gz MXDAOEAHZKUMCQ-UIOOFZCWSA-N 0 0 505.659 4.944 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc32)cc1 ZINC000003919991 561685659 /nfs/dbraw/zinc/68/56/59/561685659.db2.gz XPLPBRFYVPFHDL-UHFFFAOYSA-N 0 0 546.630 4.881 1 30 KJEFRN COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000003923960 561686202 /nfs/dbraw/zinc/68/62/02/561686202.db2.gz WHTRIFCXCJYQKX-PMERELPUSA-N 0 0 633.792 4.789 1 30 KJEFRN C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3CC(OC(C)=O)=C(C)[C@](O)([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1)C3(C)C ZINC000003928550 561687042 /nfs/dbraw/zinc/68/70/42/561687042.db2.gz YQWATTVJPRZZEE-HWFKHETCSA-N 0 0 724.800 4.549 1 30 KJEFRN Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1 ZINC000003944019 561689812 /nfs/dbraw/zinc/68/98/12/561689812.db2.gz ISGKPJSIGMKCEK-UHFFFAOYSA-N 0 0 548.640 4.517 1 30 KJEFRN COC(=O)[C@@H]1C(=CN=Nc2ccccc2)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000003946720 561690104 /nfs/dbraw/zinc/69/01/04/561690104.db2.gz WYEXTBUMUZVCJI-GEGAVUNTSA-N 0 0 516.550 4.857 1 30 KJEFRN CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 ZINC000003948095 561690098 /nfs/dbraw/zinc/69/00/98/561690098.db2.gz FODFUEDBIXOGNY-AKXQMUJXSA-N 0 0 539.760 4.891 1 30 investigational KJEFRN Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1 ZINC000003976584 561692055 /nfs/dbraw/zinc/69/20/55/561692055.db2.gz BWWLFQPNKVYYFJ-DMFSBJIFSA-N 0 0 517.688 4.900 1 30 KJEFRN C=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H]([C@@H]4COC(=O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@H](CC(=O)OC)OC(C)=O ZINC000003978221 560192195 /nfs/dbraw/zinc/19/21/95/560192195.db2.gz RZGICTDZSWWBNJ-XXYAEYGTSA-N 0 0 544.685 4.947 1 30 in-vitro KJEFRN C=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)C3=CC[C@@H]([C@@H]4COC(=O)C4)[C@]3(C)CC[C@H]2[C@@]1(C)[C@H](CC(=O)OC)OC(C)=O ZINC000003978222 560192172 /nfs/dbraw/zinc/19/21/72/560192172.db2.gz RZGICTDZSWWBNJ-RTBGOWFJSA-N 0 0 544.685 4.947 1 30 in-vitro KJEFRN C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C ZINC000003978929 561692147 /nfs/dbraw/zinc/69/21/47/561692147.db2.gz UWOANMOYULTSJG-XBGRQLTRSA-N 0 0 514.615 4.925 1 30 in-vitro KJEFRN CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)[C@@H](NC(=NC#N)Nc1ccc(Cl)cc1)[C@H](O)C(C)(C)O2 ZINC000003981318 561692507 /nfs/dbraw/zinc/69/25/07/561692507.db2.gz LQQZEZVZPRMGJT-RPBOFIJWSA-N 0 0 562.136 4.754 1 30 KJEFRN C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000003993530 561693547 /nfs/dbraw/zinc/69/35/47/561693547.db2.gz XSRKBFUVSRRJDX-ILLAMVBCSA-N 0 0 542.583 4.588 1 30 in-man KJEFRN COc1cc2cc(C(=O)N3C[C@@H](COS(C)(=O)=O)c4ccc(NC(=O)OCc5ccccc5)cc43)[nH]c2c(OC)c1OC ZINC000005538899 561696216 /nfs/dbraw/zinc/69/62/16/561696216.db2.gz MCBMMKYKXPJQPK-FQEVSTJZSA-N 0 0 609.657 4.663 1 30 KJEFRN O=C1c2ccccc2C(=O)C(N(Cc2ccccc2)Cc2ccccc2)=C1NS(=O)(=O)c1ccccc1 ZINC000005579124 561696679 /nfs/dbraw/zinc/69/66/79/561696679.db2.gz RSGMVFUNSCLZDM-UHFFFAOYSA-N 0 0 508.599 4.958 1 30 KJEFRN Cc1c(N2C(=O)/C(=C/c3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000005582265 561697191 /nfs/dbraw/zinc/69/71/91/561697191.db2.gz PLQKSBPGBSUBMF-FAJYDZGRSA-N 0 0 555.642 4.953 1 30 KJEFRN C=C1CC[C@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O ZINC000005812790 561698535 /nfs/dbraw/zinc/69/85/35/561698535.db2.gz XBFKDCJZZMKUOR-LXDHKWJVSA-N 0 0 518.691 4.799 1 30 KJEFRN O=C1C(S(=O)(=O)c2ccccc2)=C(CS(=O)(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000005822613 561698814 /nfs/dbraw/zinc/69/88/14/561698814.db2.gz HJHXMWPVNVUTLG-FIRIVFDPSA-N 0 0 588.703 4.942 1 30 KJEFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CC(=O)Oc1cccc(C#N)c1)C2 ZINC000005835406 561699064 /nfs/dbraw/zinc/69/90/64/561699064.db2.gz YWIZEUWFWOOXOJ-QGZVFWFLSA-N 0 0 503.576 4.969 1 30 KJEFRN C=C1[C@H](OCC(C)C)[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](O)[C@H](OCC(C)C)[C@H]1OCC(C)C ZINC000005839294 561699157 /nfs/dbraw/zinc/69/91/57/561699157.db2.gz OHEHQWIINVMVSF-GYPAEEOGSA-N 0 0 552.793 4.576 1 30 KJEFRN C=C(C)[C@@H]1CC[C@@H](C)[C@](O)([C@@H]2C[C@@H]([C@H](COC(=O)c3ccccc3)OC(=O)c3ccccc3)OC2=O)C1 ZINC000005841968 561699302 /nfs/dbraw/zinc/69/93/02/561699302.db2.gz GJFVKAODBIZAMN-VVQPPZLUSA-N 0 0 506.595 4.744 1 30 KJEFRN Cc1c(=O)[nH]c(=O)n([C@H](C)OCCN(OC(=O)Oc2ccccc2)C(=O)Oc2ccccc2)c1Cc1ccccc1 ZINC000005849715 561699632 /nfs/dbraw/zinc/69/96/32/561699632.db2.gz SZHWNXZOOPAZMP-QFIPXVFZSA-N 0 0 559.575 4.603 1 30 KJEFRN C#C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]2O[C@@H]([C@H](C/C=C/CC)OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]2O1 ZINC000005922624 561700153 /nfs/dbraw/zinc/70/01/53/561700153.db2.gz IEZYBFJXCJNKLM-UMYIITBUSA-N 0 0 564.547 4.559 1 30 KJEFRN CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000006004534 561701130 /nfs/dbraw/zinc/70/11/30/561701130.db2.gz ITKKNDUCUJZUCK-OEWGIKMGSA-N 0 0 622.652 4.580 1 30 KJEFRN C=CCN(c1cc(OCc2ccccc2)c2c(c(C)cn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])S(C)(=O)=O ZINC000006004779 561701323 /nfs/dbraw/zinc/70/13/23/561701323.db2.gz DORAZGZDLINUQM-UHFFFAOYSA-N 0 0 600.631 4.534 1 30 KJEFRN COC(=O)/C=C(\S/C(=N\n1cc(C(=O)OC)c(C(=O)OC)c1-c1ccc(C)cc1)c1ccc(C)cc1)C(=O)OC ZINC000006018640 561701881 /nfs/dbraw/zinc/70/18/81/561701881.db2.gz USLIIUZNBRDMEM-HXDMXOOOSA-N 0 0 564.616 4.518 1 30 KJEFRN C=CCOC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000006020089 561702126 /nfs/dbraw/zinc/70/21/26/561702126.db2.gz CZCKXAZMAHKTKM-JNYCSLRCSA-N 0 0 618.727 4.654 1 30 KJEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1 ZINC000008035679 561704644 /nfs/dbraw/zinc/70/46/44/561704644.db2.gz LBPMWOZQACCHKI-HSNMLWKRSA-N 0 0 634.726 4.709 1 30 KJEFRN C=CC[C@@H]1C=C[C@@H](O/N=C\c2ccc(C(=O)N3[C@H](C(=O)OC)CC[C@H](C)[C@H]3c3ccc(C)cc3)cc2)[C@@H](CO)O1 ZINC000008035683 561704612 /nfs/dbraw/zinc/70/46/12/561704612.db2.gz QLADREMRYAWKAH-WZZKQQDRSA-N 0 0 546.664 4.761 1 30 KJEFRN COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)COCc2ccco2)cc1 ZINC000008035684 561704618 /nfs/dbraw/zinc/70/46/18/561704618.db2.gz OQCFXCFCTBPZFC-DBMFQHEOSA-N 0 0 548.636 4.671 1 30 KJEFRN CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C\[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1 ZINC000008035691 561704712 /nfs/dbraw/zinc/70/47/12/561704712.db2.gz RSCIUJBNNCXFJQ-QOYSRXFJSA-N 0 0 701.839 4.706 1 30 KJEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035693 561704776 /nfs/dbraw/zinc/70/47/76/561704776.db2.gz FFINEZKLZBBAOO-MCFVQZBXSA-N 0 0 570.756 4.643 1 30 KJEFRN COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc43)[C@@H]2O)c1 ZINC000008035707 561704745 /nfs/dbraw/zinc/70/47/45/561704745.db2.gz OQCLWPPJNYTFNO-AHPXHXAKSA-N 0 0 517.626 4.772 1 30 KJEFRN COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1)OC ZINC000008035764 561704830 /nfs/dbraw/zinc/70/48/30/561704830.db2.gz MRMGKBRVRGAPJO-BXRPMBOUSA-N 0 0 509.599 4.912 1 30 KJEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C ZINC000008214890 560206971 /nfs/dbraw/zinc/20/69/71/560206971.db2.gz ODLCLZLDYDHRGT-POICJNJESA-N 0 0 586.678 4.689 1 30 in-vitro KJEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@@H](OC(C)=O)C[C@H]2C1(C)C ZINC000008214891 560206994 /nfs/dbraw/zinc/20/69/94/560206994.db2.gz ODLCLZLDYDHRGT-NXGVTBLHSA-N 0 0 586.678 4.689 1 30 in-vitro KJEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@H](OC(C)=O)[C@]3(C)[C@H]2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C ZINC000008214892 560207005 /nfs/dbraw/zinc/20/70/05/560207005.db2.gz ODLCLZLDYDHRGT-MAZHBTMPSA-N 0 0 586.678 4.689 1 30 in-vitro KJEFRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@H]2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C ZINC000008214893 560206990 /nfs/dbraw/zinc/20/69/90/560206990.db2.gz ODLCLZLDYDHRGT-KYHAFUHBSA-N 0 0 586.678 4.689 1 30 in-vitro KJEFRN CC[C@H](C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@]3(O)CC(=O)C(C)=C[C@H]3C(=O)O1)O2 ZINC000008436967 560208983 /nfs/dbraw/zinc/20/89/83/560208983.db2.gz QCSFFKFCYQTXGW-NDVRNSEBSA-N 0 0 586.766 4.721 1 30 in-vitro KJEFRN CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4C(=O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 ZINC000008436976 560208964 /nfs/dbraw/zinc/20/89/64/560208964.db2.gz ZSPNNRIPLTXTIF-JTYKQMOSSA-N 0 0 582.734 4.515 1 30 in-vitro KJEFRN CC(=O)O[C@H](C(=O)O[C@@H]1C[C@@H](CCC[C@H]2O[C@H](C(=O)OC(C)C)CC[C@@H]2C)O[C@@H](CC#N)C1)c1ccccc1 ZINC000008682223 561707374 /nfs/dbraw/zinc/70/73/74/561707374.db2.gz PZIKIWJALVYESJ-TVTFJFSBSA-N 0 0 543.657 4.969 1 30 KJEFRN N#CNC(=NCCc1c[nH]cn1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524189 561709643 /nfs/dbraw/zinc/70/96/43/561709643.db2.gz MZKNCHCTZBSPNY-UHFFFAOYSA-N 0 0 550.892 4.886 1 30 KJEFRN N#CNC(=NCC1CCN(C(N)=O)CC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524216 561709661 /nfs/dbraw/zinc/70/96/61/561709661.db2.gz KJBINAWDNVGVJU-UHFFFAOYSA-N 0 0 596.961 4.711 1 30 KJEFRN N#CNC(=NCc1ccc[n+]([O-])c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524242 561709650 /nfs/dbraw/zinc/70/96/50/561709650.db2.gz OBVKAVIOGZYQPA-UHFFFAOYSA-N 0 0 563.887 4.754 1 30 KJEFRN N#CNC(=NCc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524243 561709637 /nfs/dbraw/zinc/70/96/37/561709637.db2.gz GIGXNNUVDWTCGJ-UHFFFAOYSA-N 0 0 563.887 4.754 1 30 KJEFRN C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 ZINC000012500945 561711080 /nfs/dbraw/zinc/71/10/80/561711080.db2.gz QNURTFDBHAQRSI-OAHLLOKOSA-N 0 0 513.379 4.813 1 30 in-vivo KJEFRN C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1 ZINC000012500947 561711102 /nfs/dbraw/zinc/71/11/02/561711102.db2.gz QNURTFDBHAQRSI-HNNXBMFYSA-N 0 0 513.379 4.813 1 30 in-vivo KJEFRN COc1cc([C@@H]2Oc3c(C(C)C)cc4c(cc5c(cc4=O)C(C)(C)C(=O)C=C5)c3O[C@H]2CO)ccc1O ZINC000013379179 561711706 /nfs/dbraw/zinc/71/17/06/561711706.db2.gz STCQKVIMCUPRKK-BDYUSTAISA-N 0 0 502.563 4.785 1 30 KJEFRN COC1=C(OC)[C@]23COc4c5c(cc(c42)[C@H](OC(=O)c2ccccc2)[C@H](C)[C@H](C)CC3=CC1=O)OCO5 ZINC000013433055 291867445 /nfs/dbraw/zinc/86/74/45/291867445.db2.gz CDTXQJPXMUPNAK-HUEIWROHSA-N 0 0 504.535 4.633 1 30 biogenic,in-vitro KJEFRN CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2cn(C)c3cc(C[NH3+])ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000013436361 561711934 /nfs/dbraw/zinc/71/19/34/561711934.db2.gz JGAUQCSCABMOTB-MHZLTWQESA-N 0 0 519.623 4.966 1 30 KJEFRN CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2cn(C)c3cc(C[NH3+])ccc23)c2ccc3c(c2)OCO3)cc1 ZINC000013436367 561711971 /nfs/dbraw/zinc/71/19/71/561711971.db2.gz JGAUQCSCABMOTB-HHHXNRCGSA-N 0 0 519.623 4.966 1 30 KJEFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1 ZINC000013442871 561712874 /nfs/dbraw/zinc/71/28/74/561712874.db2.gz QNHKZDQLUUKJBH-UHFFFAOYSA-N 0 0 507.575 4.772 1 30 KJEFRN CSc1nnc([C@@H]2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)n1Cc1ccc(F)cc1 ZINC000013443286 561712971 /nfs/dbraw/zinc/71/29/71/561712971.db2.gz WAUPDZJGGBCBAR-IRLDBZIGSA-N 0 0 514.673 4.775 1 30 KJEFRN COc1cc(Nc2c(C#N)cnc3cc(OCCN4CCOCC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013470117 561713827 /nfs/dbraw/zinc/71/38/27/561713827.db2.gz LPZXIIKERBMSSI-UHFFFAOYSA-N 0 0 503.386 4.885 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c2cccc3C(C)C)cc1 ZINC000013489438 561715710 /nfs/dbraw/zinc/71/57/10/561715710.db2.gz JMTSRJRSBJJBGP-UHFFFAOYSA-N 0 0 505.596 4.881 1 30 KJEFRN C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1=O ZINC000013491934 561716253 /nfs/dbraw/zinc/71/62/53/561716253.db2.gz WTYPBULLPNGNTN-ASSNKEHSSA-N 0 0 504.427 4.687 1 30 KJEFRN COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)N1CCOCC1 ZINC000013492818 561716334 /nfs/dbraw/zinc/71/63/34/561716334.db2.gz WOFIZAYJDLKJBI-WUTVXBCWSA-N 0 0 509.969 4.867 1 30 KJEFRN COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)N1CCOCC1 ZINC000013492819 561716410 /nfs/dbraw/zinc/71/64/10/561716410.db2.gz WOFIZAYJDLKJBI-GIZXNFQBSA-N 0 0 509.969 4.867 1 30 KJEFRN Cc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CC2)cc1 ZINC000013521118 561717040 /nfs/dbraw/zinc/71/70/40/561717040.db2.gz GWQPVXKPORBEIM-UHFFFAOYSA-N 0 0 529.058 4.541 1 30 KJEFRN CCS(=O)(=O)Nc1ccc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 ZINC000013523870 561717194 /nfs/dbraw/zinc/71/71/94/561717194.db2.gz MPBWGJRKSGZDLO-QHCPKHFHSA-N 0 0 533.760 4.889 1 30 KJEFRN CCS(=O)(=O)Nc1ccc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1 ZINC000013523874 561717164 /nfs/dbraw/zinc/71/71/64/561717164.db2.gz MPBWGJRKSGZDLO-HSZRJFAPSA-N 0 0 533.760 4.889 1 30 KJEFRN C#CCOc1cc2c(cc1OC)ncnc2N1CCN(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000013528685 561717543 /nfs/dbraw/zinc/71/75/43/561717543.db2.gz UXCTZAPHINPHDD-UHFFFAOYSA-N 0 0 509.566 4.797 1 30 KJEFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC#N ZINC000013528688 561717518 /nfs/dbraw/zinc/71/75/18/561717518.db2.gz QQEZHWSQGHHZER-UHFFFAOYSA-N 0 0 510.554 4.687 1 30 KJEFRN C#CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC ZINC000013528738 561717525 /nfs/dbraw/zinc/71/75/25/561717525.db2.gz VKJCYNFKNMOZKV-UHFFFAOYSA-N 0 0 509.566 4.797 1 30 KJEFRN CCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(=O)CCC)=CC3=O)n1 ZINC000013531672 561717657 /nfs/dbraw/zinc/71/76/57/561717657.db2.gz FIKQNFMTYWMOLJ-UHFFFAOYSA-N 0 0 510.550 4.914 1 30 KJEFRN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCc4ccccc4)cc4c5ccccc5[nH]c43)nc2C1=O ZINC000013531675 561717639 /nfs/dbraw/zinc/71/76/39/561717639.db2.gz SGBJAAARUDQYJY-UHFFFAOYSA-N 0 0 516.513 4.534 1 30 KJEFRN O=C(C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO ZINC000013558486 561719319 /nfs/dbraw/zinc/71/93/19/561719319.db2.gz ZWZXXDZMSDNWNF-IZLXSDGUSA-N 0 0 521.702 4.725 1 30 KJEFRN Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1 ZINC000013558487 561719271 /nfs/dbraw/zinc/71/92/71/561719271.db2.gz AHLWGTUBPHXANM-IZLXSDGUSA-N 0 0 521.702 4.644 1 30 KJEFRN COc1cccc(-c2cc(NS(C)(=O)=O)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559191 561719481 /nfs/dbraw/zinc/71/94/81/561719481.db2.gz JEUIGZFCGGXISK-MHZLTWQESA-N 0 0 502.596 4.645 1 30 KJEFRN COc1cccc(-c2cc(NS(C)(=O)=O)ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c1 ZINC000013559192 561719467 /nfs/dbraw/zinc/71/94/67/561719467.db2.gz JEUIGZFCGGXISK-HHHXNRCGSA-N 0 0 502.596 4.645 1 30 KJEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559251 561719503 /nfs/dbraw/zinc/71/95/03/561719503.db2.gz CPDWMTBNAHKMJZ-NRFANRHFSA-N 0 0 505.402 4.900 1 30 KJEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559252 561719510 /nfs/dbraw/zinc/71/95/10/561719510.db2.gz CPDWMTBNAHKMJZ-OAQYLSRUSA-N 0 0 505.402 4.900 1 30 KJEFRN CCC(=O)N(C(=O)CC)c1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000013581007 561720022 /nfs/dbraw/zinc/72/00/22/561720022.db2.gz FIGQBMHQXANYRA-QHCPKHFHSA-N 0 0 507.534 4.738 1 30 KJEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(Br)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587377 561720638 /nfs/dbraw/zinc/72/06/38/561720638.db2.gz VXVRUWALANZFFN-VWLOTQADSA-N 0 0 514.383 4.598 1 30 KJEFRN Cn1cncc1[C@H](OCc1c(-c2cccc(Br)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587378 561720652 /nfs/dbraw/zinc/72/06/52/561720652.db2.gz VXVRUWALANZFFN-RUZDIDTESA-N 0 0 514.383 4.598 1 30 KJEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587383 561720601 /nfs/dbraw/zinc/72/06/01/561720601.db2.gz FSSFYFUDWJPZMF-VWLOTQADSA-N 0 0 519.483 4.734 1 30 KJEFRN Cn1cncc1[C@H](OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587384 561720614 /nfs/dbraw/zinc/72/06/14/561720614.db2.gz FSSFYFUDWJPZMF-RUZDIDTESA-N 0 0 519.483 4.734 1 30 KJEFRN Cn1cncc1[C@@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587385 561720634 /nfs/dbraw/zinc/72/06/34/561720634.db2.gz AXIVWWPYPSYJLD-VWLOTQADSA-N 0 0 519.483 4.734 1 30 KJEFRN Cn1cncc1[C@H](OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587386 561720687 /nfs/dbraw/zinc/72/06/87/561720687.db2.gz AXIVWWPYPSYJLD-RUZDIDTESA-N 0 0 519.483 4.734 1 30 KJEFRN N#Cc1ccc2cc1Oc1ccc(C#CC3CCCCC3)c(c1)CN1CCN(Cc3cncn3C2)CC1=O ZINC000013589246 561721269 /nfs/dbraw/zinc/72/12/69/561721269.db2.gz OFEALQXVDCUNBG-UHFFFAOYSA-N 0 0 505.622 4.685 1 30 KJEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cccc(I)c1 ZINC000013609002 561721888 /nfs/dbraw/zinc/72/18/88/561721888.db2.gz UEJFISLJQKHMQV-UHFFFAOYSA-N 0 0 513.257 4.929 1 30 KJEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(I)cc1 ZINC000013609005 561721881 /nfs/dbraw/zinc/72/18/81/561721881.db2.gz GKWKSWQURRIXQP-UHFFFAOYSA-N 0 0 513.257 4.929 1 30 KJEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1 ZINC000013746763 561726881 /nfs/dbraw/zinc/72/68/81/561726881.db2.gz ZTUSXMMVBQJSJX-UHFFFAOYSA-N 0 0 511.525 4.723 1 30 KJEFRN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)[C@@H](CCc1ccccc1)NC(=O)c1ccc(C#N)cc1 ZINC000013782745 561729891 /nfs/dbraw/zinc/72/98/91/561729891.db2.gz ZFIWICASXLPGPI-WUFINQPMSA-N 0 0 525.649 4.606 1 30 KJEFRN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)[C@H](CCc1ccccc1)NC(=O)c1ccc(C#N)cc1 ZINC000013782746 561729874 /nfs/dbraw/zinc/72/98/74/561729874.db2.gz ZFIWICASXLPGPI-NSOVKSMOSA-N 0 0 525.649 4.606 1 30 KJEFRN CCCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782747 561729813 /nfs/dbraw/zinc/72/98/13/561729813.db2.gz MXDAOEAHZKUMCQ-IZZNHLLZSA-N 0 0 505.659 4.944 1 30 KJEFRN CCOc1cc2c(cc1O)C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000013809101 561731630 /nfs/dbraw/zinc/73/16/30/561731630.db2.gz NDRMEACVVISUKP-UYRNLWJXSA-N 0 0 512.672 4.651 1 30 KJEFRN COc1cc(NC(=NC#N)Nc2cccc(CNC(=NC#N)Oc3ccccc3)c2)ccc1-c1cnco1 ZINC000013818923 561732381 /nfs/dbraw/zinc/73/23/81/561732381.db2.gz LSKFFIRDEWEEBM-UHFFFAOYSA-N 0 0 506.526 4.526 1 30 KJEFRN CO[C@@H]1N=C(c2ccccc2F)c2cc(C#CCN3C(=O)CCc4ccccc43)ccc2-n2c(C)nnc21 ZINC000013821100 561732597 /nfs/dbraw/zinc/73/25/97/561732597.db2.gz MVPVJLNLOQGHMA-PMERELPUSA-N 0 0 505.553 4.542 1 30 KJEFRN CO[C@H]1N=C(c2ccccc2F)c2cc(C#CCN3C(=O)CCc4ccccc43)ccc2-n2c(C)nnc21 ZINC000013821102 561732599 /nfs/dbraw/zinc/73/25/99/561732599.db2.gz MVPVJLNLOQGHMA-SSEXGKCCSA-N 0 0 505.553 4.542 1 30 KJEFRN COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1cccc(C#N)c1)C2 ZINC000013825451 561732873 /nfs/dbraw/zinc/73/28/73/561732873.db2.gz UGMSUAXWRPRUDN-LJQANCHMSA-N 0 0 503.576 4.830 1 30 KJEFRN N#Cc1ccc(C(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 ZINC000013831734 561733419 /nfs/dbraw/zinc/73/34/19/561733419.db2.gz LGMAHGDXBYWLMC-QFIPXVFZSA-N 0 0 515.875 4.883 1 30 KJEFRN N#Cc1ccc(C(=O)NCC(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 ZINC000013831735 561733413 /nfs/dbraw/zinc/73/34/13/561733413.db2.gz LGMAHGDXBYWLMC-JOCHJYFZSA-N 0 0 515.875 4.883 1 30 KJEFRN CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 ZINC000014089220 561736342 /nfs/dbraw/zinc/73/63/42/561736342.db2.gz XXGWNOCDEURNQA-MXNGIANISA-N 0 0 524.655 4.522 1 30 KJEFRN COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)[C@H](CCSCc2ccccc2)C(=O)NO)cc1 ZINC000014127940 561736797 /nfs/dbraw/zinc/73/67/97/561736797.db2.gz WHTRIFCXCJYQKX-SSEXGKCCSA-N 0 0 633.792 4.789 1 30 KJEFRN CCCCCCCC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243287 561738194 /nfs/dbraw/zinc/73/81/94/561738194.db2.gz HRAVCYOABUOCGK-DEOSSOPVSA-N 0 0 630.735 4.609 1 30 KJEFRN CCCCCCCC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000014243288 561738211 /nfs/dbraw/zinc/73/82/11/561738211.db2.gz HRAVCYOABUOCGK-XMMPIXPASA-N 0 0 630.735 4.609 1 30 KJEFRN O=C1N(Cc2cccc(/C=N/O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(/C=N\O)c1 ZINC000014908107 561740204 /nfs/dbraw/zinc/74/02/04/561740204.db2.gz ZMQKWUQVVAYQBU-XYSDGCRESA-N 0 0 592.696 4.685 1 30 KJEFRN COC(=O)[C@@]1(C)C[C@@H]2[C@@]3(C)CC[C@]4(C)c5cc(O)c(OC)c(C)c5C(=O)C=C4C3=C(C)C[C@@]2(C)C(=O)[C@@H]1O ZINC000014929248 560227596 /nfs/dbraw/zinc/22/75/96/560227596.db2.gz UEULPUBYHGYCFW-BXJWBLHPSA-N 0 0 522.638 4.745 1 30 biogenic,in-vitro KJEFRN N/C(=N\O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1 ZINC000014943327 561741344 /nfs/dbraw/zinc/74/13/44/561741344.db2.gz OIIBJJOGEBWRPK-XWHIBYANSA-N 0 0 563.702 4.775 1 30 KJEFRN N#CN=C1N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCC1 ZINC000014943472 561741905 /nfs/dbraw/zinc/74/19/05/561741905.db2.gz ZQDVGZSOJUVLLQ-VKONIRKNSA-N 0 0 514.714 4.766 1 30 KJEFRN N#CN=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 ZINC000014943474 561741897 /nfs/dbraw/zinc/74/18/97/561741897.db2.gz HXLIUQHKODYZTF-FYZVQMPESA-N 0 0 530.672 4.786 1 30 KJEFRN N#CN=C1N(Cc2cccc([N+](=O)[O-])c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc([N+](=O)[O-])c1 ZINC000014943475 561741896 /nfs/dbraw/zinc/74/18/96/561741896.db2.gz OLKXHVFRCLAIMI-FYZVQMPESA-N 0 0 620.666 4.602 1 30 KJEFRN N#CN=C1N(Cc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000014943476 561741898 /nfs/dbraw/zinc/74/18/98/561741898.db2.gz HYFRTGNLZILZOG-FYZVQMPESA-N 0 0 620.666 4.602 1 30 KJEFRN N#CN=C1N(Cc2cccc(C#N)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C#N)c1 ZINC000014943479 561741899 /nfs/dbraw/zinc/74/18/99/561741899.db2.gz VFFWIVQFYNXEDB-WDKGQIBQSA-N 0 0 580.692 4.529 1 30 KJEFRN N#CN=C1N(Cc2ccc(C#N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(C#N)cc1 ZINC000014943480 561741901 /nfs/dbraw/zinc/74/19/01/561741901.db2.gz OVWUCIMTLKQUJB-WDKGQIBQSA-N 0 0 580.692 4.529 1 30 KJEFRN N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000014943491 561741863 /nfs/dbraw/zinc/74/18/63/561741863.db2.gz YHSHWUKUIKBKFJ-WZJLIZBTSA-N 0 0 556.666 4.812 1 30 KJEFRN N#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1 ZINC000014943493 561741916 /nfs/dbraw/zinc/74/19/16/561741916.db2.gz DZSRMEJOWXVYNO-WZJLIZBTSA-N 0 0 556.666 4.812 1 30 KJEFRN COc1cc(Nc2c(C#N)cnc3cc4c(cc32)ncn4CCN2CCOCC2)c(Br)cc1Cl ZINC000014945333 561743003 /nfs/dbraw/zinc/74/30/03/561743003.db2.gz HKDZUPNWXCXSMG-UHFFFAOYSA-N 0 0 541.837 4.956 1 30 KJEFRN COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCOCC1 ZINC000014945443 561743096 /nfs/dbraw/zinc/74/30/96/561743096.db2.gz IJEOPJJXRIIVFU-UHFFFAOYSA-N 0 0 544.608 4.749 1 30 KJEFRN COc1cc2cc3c(cc2cc1OCCN1CCOCC1)ncc(C#N)c3Nc1cc(OC)c(OC)c(OC)c1 ZINC000014945449 561743141 /nfs/dbraw/zinc/74/31/41/561743141.db2.gz IDFGFXNUUGBOLS-UHFFFAOYSA-N 0 0 544.608 4.749 1 30 KJEFRN C=CCCCCCCCCOC(=O)N(CC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946364 561743679 /nfs/dbraw/zinc/74/36/79/561743679.db2.gz YCRORUJANKXFGD-WNJKUOTESA-N 0 0 558.716 4.988 1 30 KJEFRN C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000014946389 561743691 /nfs/dbraw/zinc/74/36/91/561743691.db2.gz DYNLMGDLTIKXHD-XTEPFMGCSA-N 0 0 574.740 4.518 1 30 KJEFRN C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000014946393 561743663 /nfs/dbraw/zinc/74/36/63/561743663.db2.gz JNRAGFTUEPPSIB-LMSSTIIKSA-N 0 0 588.767 4.908 1 30 KJEFRN C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000014946397 561743698 /nfs/dbraw/zinc/74/36/98/561743698.db2.gz PKFVXTQKCHTVBB-AHKZPQOWSA-N 0 0 602.750 4.628 1 30 KJEFRN Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1 ZINC000014952285 561746240 /nfs/dbraw/zinc/74/62/40/561746240.db2.gz MUGOBVVTADQYDA-UHFFFAOYSA-N 0 0 565.703 4.590 1 30 KJEFRN Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@@H](NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955763 561747503 /nfs/dbraw/zinc/74/75/03/561747503.db2.gz JHZVNQFWHURWJH-GDLZYMKVSA-N 0 0 507.981 4.811 1 30 KJEFRN Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@H](NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21 ZINC000014955767 561747512 /nfs/dbraw/zinc/74/75/12/561747512.db2.gz JHZVNQFWHURWJH-LJAQVGFWSA-N 0 0 507.981 4.811 1 30 KJEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000014971096 561751092 /nfs/dbraw/zinc/75/10/92/561751092.db2.gz MJJJUBXJMQFNNM-VXKWHMMOSA-N 0 0 507.578 4.537 1 30 KJEFRN N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2-c2ccccc2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1 ZINC000014971166 561751080 /nfs/dbraw/zinc/75/10/80/561751080.db2.gz VUPCWWCOABEJQL-DQEYMECFSA-N 0 0 559.585 4.842 1 30 KJEFRN O=C(NCCc1c[nH]c2c1C(=O)C(C1(c3ccccc3)C(=O)c3ccccc3C1=O)=CC2=O)OCc1ccccc1 ZINC000014977575 561752376 /nfs/dbraw/zinc/75/23/76/561752376.db2.gz CNPHFRBXHZLBGR-UHFFFAOYSA-N 0 0 544.563 4.806 1 30 KJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015155983 561752872 /nfs/dbraw/zinc/75/28/72/561752872.db2.gz UCTQGEZEUWGOLP-RMCJGLMUSA-N 0 0 518.647 4.615 1 30 KJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015155986 561752797 /nfs/dbraw/zinc/75/27/97/561752797.db2.gz UCTQGEZEUWGOLP-OUKQVBLVSA-N 0 0 518.647 4.615 1 30 KJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015155989 561752855 /nfs/dbraw/zinc/75/28/55/561752855.db2.gz UCTQGEZEUWGOLP-MPIHQWTLSA-N 0 0 518.647 4.615 1 30 KJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015155992 561752895 /nfs/dbraw/zinc/75/28/95/561752895.db2.gz 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CCOC(=O)C1=C[C@@H](C(=O)OCC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2[C@@H]3C1 ZINC000017654757 561757612 /nfs/dbraw/zinc/75/76/12/561757612.db2.gz DZQXDRYCUVNZCP-IAIITUCCSA-N 0 0 581.665 4.800 1 30 KJEFRN C=CCCN([C@H](Cc1ccccc1)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br ZINC000017655140 561757895 /nfs/dbraw/zinc/75/78/95/561757895.db2.gz CETGYWQUWVITNY-GOSISDBHSA-N 0 0 531.266 4.563 1 30 KJEFRN C=CCCN([C@@H](Cc1ccccc1)C(=O)OC)S(=O)(=O)c1cc(Br)ccc1Br ZINC000017655143 561757956 /nfs/dbraw/zinc/75/79/56/561757956.db2.gz CETGYWQUWVITNY-SFHVURJKSA-N 0 0 531.266 4.563 1 30 KJEFRN Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2ccc(NC[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000025421997 561762791 /nfs/dbraw/zinc/76/27/91/561762791.db2.gz UPGOYGICVAIMSE-CLOONOSVSA-N 0 0 516.063 4.660 1 30 KJEFRN CCNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1 ZINC000025972131 561763293 /nfs/dbraw/zinc/76/32/93/561763293.db2.gz RBHXQJSQWPOQFJ-NDEPHWFRSA-N 0 0 503.668 4.761 1 30 KJEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1ccc(I)cc1 ZINC000025994410 561765005 /nfs/dbraw/zinc/76/50/05/561765005.db2.gz PCFYXOHHQFRTQV-UHFFFAOYSA-N 0 0 527.284 4.972 1 30 KJEFRN CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1cccc(I)c1 ZINC000025997092 561765218 /nfs/dbraw/zinc/76/52/18/561765218.db2.gz VEMKRQNCWOMCJP-UHFFFAOYSA-N 0 0 527.284 4.972 1 30 KJEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1 ZINC000026149107 561767402 /nfs/dbraw/zinc/76/74/02/561767402.db2.gz SDJYNSURDYMMLL-MKKRQWMVSA-N 0 0 662.872 4.748 1 30 KJEFRN CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)Cc1cccc(C(=O)N[C@@H](CCSC)C(=O)OC)c1 ZINC000026150534 561767526 /nfs/dbraw/zinc/76/75/26/561767526.db2.gz AFKZMCJXPAWBQB-NDEPHWFRSA-N 0 0 547.725 4.630 1 30 KJEFRN COC(=O)[C@H](CCSC)NC(=O)c1cccc(CN(Cc2cncn2Cc2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1 ZINC000026151500 561767706 /nfs/dbraw/zinc/76/77/06/561767706.db2.gz UHBVRZRMCWMQGX-YTTGMZPUSA-N 0 0 606.752 4.902 1 30 KJEFRN C=CCCCCCCCCOC(=O)N(CC=C)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026155913 561768285 /nfs/dbraw/zinc/76/82/85/561768285.db2.gz YCRORUJANKXFGD-UCWKTGAJSA-N 0 0 558.716 4.988 1 30 KJEFRN C=CCCCCCCCCOC(=O)N(CC=C)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026155921 561768315 /nfs/dbraw/zinc/76/83/15/561768315.db2.gz YCRORUJANKXFGD-MLZSXWJDSA-N 0 0 558.716 4.988 1 30 KJEFRN C=CCCCCCCCCOC(=O)N(CC=C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000026155931 561768237 /nfs/dbraw/zinc/76/82/37/561768237.db2.gz YCRORUJANKXFGD-MYHRABSESA-N 0 0 558.716 4.988 1 30 KJEFRN C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026173038 561770423 /nfs/dbraw/zinc/77/04/23/561770423.db2.gz PPCKVSNDKZJRMR-VFFRCKCKSA-N 0 0 599.813 4.632 1 30 KJEFRN C=CC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000026174136 561770647 /nfs/dbraw/zinc/77/06/47/561770647.db2.gz PPCKVSNDKZJRMR-FVYAUOJASA-N 0 0 599.813 4.632 1 30 KJEFRN CCOC(=O)N1c2ccccc2[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)[C@H]1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1 ZINC000026264737 561776078 /nfs/dbraw/zinc/77/60/78/561776078.db2.gz RQZOOHMVEKBEOE-CKOYEXALSA-N 0 0 639.751 4.785 1 30 KJEFRN ON=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1 ZINC000026270586 561777154 /nfs/dbraw/zinc/77/71/54/561777154.db2.gz BRWNRKJLORSIMY-ZRTHHSRSSA-N 0 0 521.661 4.694 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccccc2)cc1 ZINC000026277793 561778586 /nfs/dbraw/zinc/77/85/86/561778586.db2.gz MQDWBVIPJPRWIJ-UHFFFAOYSA-N 0 0 503.580 4.580 1 30 KJEFRN COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cccnc3)c3c(C)cccc3C(=O)NO)cc2)cc1 ZINC000026281169 561778999 /nfs/dbraw/zinc/77/89/99/561778999.db2.gz WMBVCTBFQRRSBU-UHFFFAOYSA-N 0 0 503.580 4.580 1 30 KJEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000026293061 561780919 /nfs/dbraw/zinc/78/09/19/561780919.db2.gz OUMHWPMKRPJGKY-XDAJTCOGSA-N 0 0 515.654 4.816 1 30 KJEFRN CCCc1nc(-n2cccc2[C@@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026379345 561782950 /nfs/dbraw/zinc/78/29/50/561782950.db2.gz DPEUFXRGXULSMA-XMMPIXPASA-N 0 0 532.530 4.989 1 30 KJEFRN CCCc1nc(-n2cccc2[C@H](O)C(F)(F)F)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026379348 561782930 /nfs/dbraw/zinc/78/29/30/561782930.db2.gz DPEUFXRGXULSMA-DEOSSOPVSA-N 0 0 532.530 4.989 1 30 KJEFRN C[NH+]=C(N[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)[O-])[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000026389247 561785337 /nfs/dbraw/zinc/78/53/37/561785337.db2.gz HOQJWEKHLQPATL-GOTSBHOMSA-N 0 0 606.528 4.754 1 30 KJEFRN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=[NH+]CC(C)(C)C)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000026395438 561786814 /nfs/dbraw/zinc/78/68/14/561786814.db2.gz GPQMLRSUDYULCM-UIOOFZCWSA-N 0 0 593.746 4.864 1 30 KJEFRN COc1cc2c(cc1OC)[C@@H](Nc1ccc(C#N)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000026397344 561787411 /nfs/dbraw/zinc/78/74/11/561787411.db2.gz JBJBLOSYXUVNSQ-GVQBMFDGSA-N 0 0 530.577 4.689 1 30 KJEFRN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@H]2Nc1ccc(C#N)cc1 ZINC000026397348 561787405 /nfs/dbraw/zinc/78/74/05/561787405.db2.gz JBJBLOSYXUVNSQ-RGVCCXDYSA-N 0 0 530.577 4.689 1 30 KJEFRN CCc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1 ZINC000026398821 561787761 /nfs/dbraw/zinc/78/77/61/561787761.db2.gz UBPYMHQGZFVTLG-WDYNHAJCSA-N 0 0 535.729 4.898 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)NO)cc1 ZINC000026402520 561788788 /nfs/dbraw/zinc/78/87/88/561788788.db2.gz JHZJCJIBGMSGIO-WJOKGBTCSA-N 0 0 659.761 4.541 1 30 KJEFRN N#Cc1cccc(-c2ccc(S(=O)(=O)NCCNC(=O)C(=O)[C@H](Cc3ccccc3)NC(=O)c3c(Cl)cccc3Cl)s2)c1 ZINC000026403495 561789121 /nfs/dbraw/zinc/78/91/21/561789121.db2.gz QDKXDYXGTKJULA-DEOSSOPVSA-N 0 0 655.585 4.598 1 30 KJEFRN O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO ZINC000026403986 561789203 /nfs/dbraw/zinc/78/92/03/561789203.db2.gz OHBYAEPYMITRJA-VPUSJEBWSA-N 0 0 542.120 4.989 1 30 KJEFRN CCOc1cc2c(cc1O)C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 ZINC000026478683 561791385 /nfs/dbraw/zinc/79/13/85/561791385.db2.gz NDRMEACVVISUKP-JBNVQKGNSA-N 0 0 512.672 4.651 1 30 KJEFRN CCOc1cc2c(cc1O)C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C[C@H]1[C@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 ZINC000026478696 561791432 /nfs/dbraw/zinc/79/14/32/561791432.db2.gz NDRMEACVVISUKP-AQNIKWTISA-N 0 0 512.672 4.651 1 30 KJEFRN CCOc1cc2c(cc1O)C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C[C@H]1[C@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000026478702 561791417 /nfs/dbraw/zinc/79/14/17/561791417.db2.gz NDRMEACVVISUKP-RKPXDRMTSA-N 0 0 512.672 4.651 1 30 KJEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)Sc4ccncc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026483160 561791994 /nfs/dbraw/zinc/79/19/94/561791994.db2.gz PZXXZJWDVZXVJI-JTBPQFFMSA-N 0 0 570.627 4.652 1 30 KJEFRN CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2(CCN(C(=O)c3ccccc3F)CC2)C1=O ZINC000026505580 561796550 /nfs/dbraw/zinc/79/65/50/561796550.db2.gz YAMLMWXMDOFSKI-UHFFFAOYSA-N 0 0 531.428 4.932 1 30 KJEFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OS(=O)(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000026644665 561807207 /nfs/dbraw/zinc/80/72/07/561807207.db2.gz HCWFKOMUSBEPST-AZFDCEOKSA-N 0 0 681.760 4.598 1 30 KJEFRN CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](OS(=O)(=O)c1ccccc1)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]21 ZINC000026644677 561807200 /nfs/dbraw/zinc/80/72/00/561807200.db2.gz HCWFKOMUSBEPST-GMHOOHPKSA-N 0 0 681.760 4.598 1 30 KJEFRN C[C@@H](COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 ZINC000026652169 561808583 /nfs/dbraw/zinc/80/85/83/561808583.db2.gz PLOHSNLFBXLCDT-IBGZPJMESA-N 0 0 551.690 4.564 1 30 KJEFRN C[C@H](COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 ZINC000026652175 561808600 /nfs/dbraw/zinc/80/86/00/561808600.db2.gz PLOHSNLFBXLCDT-LJQANCHMSA-N 0 0 551.690 4.564 1 30 KJEFRN CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(C1CCCCC1)C1CCCCC1 ZINC000026668988 561811895 /nfs/dbraw/zinc/81/18/95/561811895.db2.gz UMWNBHBGFUYYTJ-AHKZPQOWSA-N 0 0 553.748 4.539 1 30 KJEFRN O=C(OCC#CCCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000026672610 561812878 /nfs/dbraw/zinc/81/28/78/561812878.db2.gz SJEIBXHKRXOJRI-UHFFFAOYSA-N 0 0 524.594 4.660 1 30 KJEFRN CC(C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026717609 561814442 /nfs/dbraw/zinc/81/44/42/561814442.db2.gz PNGANVOKQWUCHU-UHFFFAOYSA-N 0 0 518.614 4.688 1 30 KJEFRN O=C(NO)[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000026722477 561815407 /nfs/dbraw/zinc/81/54/07/561815407.db2.gz PAAGUAHWPSXIJP-MHZLTWQESA-N 0 0 578.046 4.858 1 30 KJEFRN O=C(NO)[C@H]1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000026722484 561815411 /nfs/dbraw/zinc/81/54/11/561815411.db2.gz PAAGUAHWPSXIJP-HHHXNRCGSA-N 0 0 578.046 4.858 1 30 KJEFRN CC(C)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026723434 561815566 /nfs/dbraw/zinc/81/55/66/561815566.db2.gz UPAWPVPXWIXIIF-JVNIQAMJSA-N 0 0 571.718 4.570 1 30 KJEFRN O=C(NO)[C@@H]1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000026726764 561816007 /nfs/dbraw/zinc/81/60/07/561816007.db2.gz YQCWPKHRHVYSBQ-DEOSSOPVSA-N 0 0 584.075 4.919 1 30 KJEFRN O=C(NO)[C@H]1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000026726769 561816035 /nfs/dbraw/zinc/81/60/35/561816035.db2.gz YQCWPKHRHVYSBQ-XMMPIXPASA-N 0 0 584.075 4.919 1 30 KJEFRN CCCCCN(CC(=O)NO)C(=O)CN(CCCCc1ccccc1)C(=O)Nc1cc(Cl)ccc1OC ZINC000026728870 561816448 /nfs/dbraw/zinc/81/64/48/561816448.db2.gz HHWUIFVBNRTZLK-UHFFFAOYSA-N 0 0 533.069 4.730 1 30 KJEFRN CCCCN(CC(=O)NO)C(=O)CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026729739 561816534 /nfs/dbraw/zinc/81/65/34/561816534.db2.gz WZGXNKZZGHCVJD-UHFFFAOYSA-N 0 0 536.604 4.829 1 30 KJEFRN C=CC(=O)Nc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000026731886 561816766 /nfs/dbraw/zinc/81/67/66/561816766.db2.gz FODAAEGGNDJNFL-UHFFFAOYSA-N 0 0 509.969 4.868 1 30 KJEFRN CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1 ZINC000026735964 561817518 /nfs/dbraw/zinc/81/75/18/561817518.db2.gz IXAIGCQWYVKFMN-SGNDLWITSA-N 0 0 617.587 4.821 1 30 KJEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)OCc4ccccc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026738095 561817732 /nfs/dbraw/zinc/81/77/32/561817732.db2.gz LTDBOVPPFZCGBG-WHUARKNTSA-N 0 0 567.598 4.681 1 30 KJEFRN COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(OC)C2)ccc1O ZINC000026738185 561817744 /nfs/dbraw/zinc/81/77/44/561817744.db2.gz VWEKQMTZXFAACF-ZCZLSPRJSA-N 0 0 644.761 4.915 1 30 KJEFRN COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(OC)C2)ccc1O ZINC000026738190 561817785 /nfs/dbraw/zinc/81/77/85/561817785.db2.gz VWEKQMTZXFAACF-YOZSZORKSA-N 0 0 644.761 4.915 1 30 KJEFRN COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC ZINC000026739447 561817871 /nfs/dbraw/zinc/81/78/71/561817871.db2.gz HKZHDTJNCBXYPY-ULNSLHSMSA-N 0 0 618.727 4.946 1 30 KJEFRN COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1 ZINC000026740779 561818043 /nfs/dbraw/zinc/81/80/43/561818043.db2.gz SMNQMEVQCDUWFV-CEUYOYMZSA-N 0 0 632.754 4.954 1 30 KJEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000026740911 561818100 /nfs/dbraw/zinc/81/81/00/561818100.db2.gz BVQJLICESKJIJB-GWQXNCQPSA-N 0 0 525.627 4.523 1 30 KJEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H](CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000026740915 561818148 /nfs/dbraw/zinc/81/81/48/561818148.db2.gz BVQJLICESKJIJB-AKRCKQFNSA-N 0 0 525.627 4.523 1 30 KJEFRN COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1 ZINC000026741176 561818130 /nfs/dbraw/zinc/81/81/30/561818130.db2.gz NUWGCPAPIJNAPL-AYQJTBPPSA-N 0 0 588.701 4.937 1 30 KJEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)c4ccccc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026747109 561818995 /nfs/dbraw/zinc/81/89/95/561818995.db2.gz CQDGFITWSAVGAG-OKXSDPAFSA-N 0 0 537.572 4.555 1 30 KJEFRN CC(C)(C)OC(=O)NCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2cccc(Cl)c2)C1=O ZINC000026748313 561819258 /nfs/dbraw/zinc/81/92/58/561819258.db2.gz GDPDFNXDSFOTHH-NDEPHWFRSA-N 0 0 577.129 4.974 1 30 KJEFRN COc1cc2cc(C(=O)N3C[C@H]4C[C@]45c4c([nH]c(C)c4C(=O)Nc4ccccc4)C(=O)C=C35)[nH]c2c(OC)c1OC ZINC000026817954 561820501 /nfs/dbraw/zinc/82/05/01/561820501.db2.gz VBJFYEJTHLGPIV-INZIPBBXSA-N 0 0 552.587 4.576 1 30 KJEFRN Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12 ZINC000026818840 561820737 /nfs/dbraw/zinc/82/07/37/561820737.db2.gz JVEQGRUHBGDFNY-UHFFFAOYSA-N 0 0 575.471 4.645 1 30 KJEFRN C=CCNC(=O)O[C@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026821614 561821175 /nfs/dbraw/zinc/82/11/75/561821175.db2.gz CZRWRCWCSHNAHY-YTTGMZPUSA-N 0 0 589.597 4.768 1 30 KJEFRN C=CCNC(=O)O[C@@]1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1 ZINC000026821619 561821192 /nfs/dbraw/zinc/82/11/92/561821192.db2.gz CZRWRCWCSHNAHY-JGCGQSQUSA-N 0 0 589.597 4.768 1 30 KJEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2nccn2C)c(Cl)c1 ZINC000026825843 561821865 /nfs/dbraw/zinc/82/18/65/561821865.db2.gz WRVROVCNQOIGQN-UHFFFAOYSA-N 0 0 547.059 4.937 1 30 KJEFRN COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)CC4CCCCC4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O ZINC000026847181 561826644 /nfs/dbraw/zinc/82/66/44/561826644.db2.gz MTBBGFVOBWGTRB-JXWJAAHMSA-N 0 0 694.818 4.530 1 30 KJEFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=NC#N)Nc1ccccc1[N+](=O)[O-] ZINC000026946321 561828567 /nfs/dbraw/zinc/82/85/67/561828567.db2.gz NPICWBOHBXJCOB-BVRKHOPBSA-N 0 0 603.683 4.657 1 30 KJEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)/C=C/S(=O)(=O)c1ccccc1 ZINC000026949974 561828799 /nfs/dbraw/zinc/82/87/99/561828799.db2.gz WDSVXNOFOMKXBG-OVXDLRLHSA-N 0 0 691.847 4.848 1 30 KJEFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc21 ZINC000026951419 561828998 /nfs/dbraw/zinc/82/89/98/561828998.db2.gz OJTUGLWRBRZNQP-UHFFFAOYSA-N 0 0 614.746 4.778 1 30 KJEFRN CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO ZINC000026972964 561830592 /nfs/dbraw/zinc/83/05/92/561830592.db2.gz QQWABDFFKSDQLH-XFAFFCHDSA-N 0 0 519.642 4.815 1 30 KJEFRN N#Cc1ccc(Cc2cc(Oc3c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc3I)ccc2O)cc1 ZINC000026990419 561832391 /nfs/dbraw/zinc/83/23/91/561832391.db2.gz CIDPXBZVVPFIKB-FQEVSTJZSA-N 0 0 640.215 4.811 1 30 KJEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO ZINC000027075021 561834005 /nfs/dbraw/zinc/83/40/05/561834005.db2.gz SIRCLPRKMINOTL-ULNSLHSMSA-N 0 0 589.758 4.527 1 30 KJEFRN CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1 ZINC000027075029 561833966 /nfs/dbraw/zinc/83/39/66/561833966.db2.gz NASQXHHMCASBFI-QPJJXVBHSA-N 0 0 536.430 4.838 1 30 KJEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1 ZINC000027075659 561834143 /nfs/dbraw/zinc/83/41/43/561834143.db2.gz WTZNCDMJGHYUGF-DTXPUJKBSA-N 0 0 559.707 4.938 1 30 KJEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc2ccccc2c1 ZINC000027076205 561834253 /nfs/dbraw/zinc/83/42/53/561834253.db2.gz VMRARFFXVUXBHU-DTXPUJKBSA-N 0 0 559.707 4.938 1 30 KJEFRN C=C1[C@H](OCC(C)C)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1 ZINC000027079111 561834735 /nfs/dbraw/zinc/83/47/35/561834735.db2.gz CVBMYLRWKWFADN-UWJLGCLKSA-N 0 0 670.796 4.793 1 30 KJEFRN CC(=O)C(=C[C@@H]1O[C@H](c2ccccc2)O[C@H](CC(=O)Oc2ccccc2)[C@H]1C(=O)Oc1ccccc1)C(C)=O ZINC000027080077 561834876 /nfs/dbraw/zinc/83/48/76/561834876.db2.gz XAXXDZRFLQIQIY-ZIBRNBCZSA-N 0 0 528.557 4.791 1 30 KJEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/O)c1ccc(-c2ccccc2)cc1)C(=O)NO ZINC000027083812 561835803 /nfs/dbraw/zinc/83/58/03/561835803.db2.gz AKTJRXDVEGELFG-MWJUFFEOSA-N 0 0 604.773 4.523 1 30 KJEFRN C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OCC(C)C ZINC000027084275 561835898 /nfs/dbraw/zinc/83/58/98/561835898.db2.gz HLZZZARIQGZKIV-UWJLGCLKSA-N 0 0 670.796 4.793 1 30 KJEFRN NC(=O)c1ccc(NC(=NC(=O)c2cccc(C(F)(F)F)c2)NC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000027091326 561837259 /nfs/dbraw/zinc/83/72/59/561837259.db2.gz AAAMOMZTDPSKJZ-UHFFFAOYSA-N 0 0 522.405 4.861 1 30 KJEFRN N=C(NO)c1cc(CN2C(=O)N(Cc3ccc(F)c(/C(N)=N/O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F ZINC000027093568 561837578 /nfs/dbraw/zinc/83/75/78/561837578.db2.gz GVWYIVARRNFICI-XWHIBYANSA-N 0 0 642.707 4.775 1 30 KJEFRN O=C(CN1CCCC[C@@H]1CCO)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@@H]4CCO)sc3cc2s1 ZINC000027109730 561841218 /nfs/dbraw/zinc/84/12/18/561841218.db2.gz ZZUBVGVQXRTADV-QZTJIDSGSA-N 0 0 560.746 4.556 1 30 KJEFRN C=CCO[C@H]1[C@H](O)[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)O[C@@H](Oc2ccc(Br)cc2)[C@H]1OC(=O)CCC ZINC000027109994 561841396 /nfs/dbraw/zinc/84/13/96/561841396.db2.gz SFFQAFNZQSDUFD-NWYALFIFSA-N 0 0 653.466 4.621 1 30 KJEFRN CCOC(=O)c1c2nc(NC(=O)CN(CC)CC)sc2cc2sc(NC(=O)CN(CC)CC)nc21 ZINC000027180421 561841776 /nfs/dbraw/zinc/84/17/76/561841776.db2.gz NSWFOOMELVCWJF-UHFFFAOYSA-N 0 0 520.681 4.942 1 30 KJEFRN C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)CN5CCC[C@@H](C)C5)sc4cc3s2)C1 ZINC000027189123 561843132 /nfs/dbraw/zinc/84/31/32/561843132.db2.gz GHCPSDMAOZHXOZ-HZPDHXFCSA-N 0 0 500.694 4.896 1 30 KJEFRN C[C@@H]1CCCN(CC(=O)Nc2nc3cc4nc(NC(=O)CN5CCC[C@H](C)C5)sc4cc3s2)C1 ZINC000027189130 561843141 /nfs/dbraw/zinc/84/31/41/561843141.db2.gz GHCPSDMAOZHXOZ-IYBDPMFKSA-N 0 0 500.694 4.896 1 30 KJEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCCCC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027192939 561843864 /nfs/dbraw/zinc/84/38/64/561843864.db2.gz DCDSBGMXFVLYHN-UHFFFAOYSA-N 0 0 569.109 4.538 1 30 KJEFRN C=C1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027195000 561844119 /nfs/dbraw/zinc/84/41/19/561844119.db2.gz FAJQPPILIZSMSG-HLLBZIHESA-N 0 0 515.018 4.619 1 30 KJEFRN C=C1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027195009 561844060 /nfs/dbraw/zinc/84/40/60/561844060.db2.gz FAJQPPILIZSMSG-YCYPAZPESA-N 0 0 515.018 4.619 1 30 KJEFRN C=C1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027195013 561844057 /nfs/dbraw/zinc/84/40/57/561844057.db2.gz FAJQPPILIZSMSG-WVJBFKCPSA-N 0 0 515.018 4.619 1 30 KJEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCCCC1)n(CC(=O)N(CC)CC)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027195862 561844279 /nfs/dbraw/zinc/84/42/79/561844279.db2.gz SWQSZDMBGUUMRF-UHFFFAOYSA-N 0 0 668.242 4.869 1 30 KJEFRN C#CCN(Cc1cc2c(cc1Cl)nc(CN1CCN(c3ccccc3)CC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027200898 561845103 /nfs/dbraw/zinc/84/51/03/561845103.db2.gz BWXHDEQBNGJGJX-UHFFFAOYSA-N 0 0 646.195 4.874 1 30 KJEFRN CCCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000027203324 561845476 /nfs/dbraw/zinc/84/54/76/561845476.db2.gz WIUUJIDRWYHRMX-PIKHTVJPSA-N 0 0 514.606 4.820 1 30 KJEFRN CC1(C)Oc2ccc(S(=O)(=O)N3CCC[C@@H]4CCCC[C@@H]43)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000027206847 561846129 /nfs/dbraw/zinc/84/61/29/561846129.db2.gz KDYMNODHGGHMKO-HLCYTCANSA-N 0 0 572.131 4.795 1 30 KJEFRN CC1(C)Oc2ccc(S(=O)(=O)N3CCC[C@H]4CCCC[C@@H]43)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000027206853 561846127 /nfs/dbraw/zinc/84/61/27/561846127.db2.gz KDYMNODHGGHMKO-TVTYIHBSSA-N 0 0 572.131 4.795 1 30 KJEFRN CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](OC(=O)/C=C/c4ccccc4)[C@@]4(CO4)[C@@H]13)C2(C)C ZINC000027306114 561849584 /nfs/dbraw/zinc/84/95/84/561849584.db2.gz UJCZSWXREVYNSG-LWXGZBIQSA-N 0 0 622.711 4.537 1 30 KJEFRN C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000027316403 561851757 /nfs/dbraw/zinc/85/17/57/561851757.db2.gz FGTMAWRUPJWDFN-NRHDFMLESA-N 0 0 666.764 4.802 1 30 KJEFRN CO[C@H]1[C@@H](N(C)CCC#N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000027325676 561853600 /nfs/dbraw/zinc/85/36/00/561853600.db2.gz LGSHHKIOBFPSEK-HYABQPPKSA-N 0 0 519.605 4.980 1 30 KJEFRN C=CCNc1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2c1ncn2CC=C ZINC000027328080 561854032 /nfs/dbraw/zinc/85/40/32/561854032.db2.gz FPDHQXBFZIVLIX-UHFFFAOYSA-N 0 0 501.585 4.800 1 30 KJEFRN C=CCNc1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ncn(CC=C)c21 ZINC000027414804 561856984 /nfs/dbraw/zinc/85/69/84/561856984.db2.gz ODSUPMLBFSEACA-UHFFFAOYSA-N 0 0 501.585 4.800 1 30 KJEFRN Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(CO)c2)c1 ZINC000027519529 561863166 /nfs/dbraw/zinc/86/31/66/561863166.db2.gz FNFNKKYKHRHLRL-ZWXJPIIXSA-N 0 0 561.682 4.572 1 30 KJEFRN COC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000027519901 561863281 /nfs/dbraw/zinc/86/32/81/561863281.db2.gz LXZIWFHPXKJKGS-ZWXJPIIXSA-N 0 0 589.692 4.866 1 30 KJEFRN [NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000027523222 561864855 /nfs/dbraw/zinc/86/48/55/561864855.db2.gz AQGBYLGQCFWKTC-ZQWQDMLBSA-N 0 0 714.888 4.991 1 30 KJEFRN N#C[C@@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000027523241 561864845 /nfs/dbraw/zinc/86/48/45/561864845.db2.gz JCHUBWCVTUOLIZ-VWPRMMSESA-N 0 0 604.711 4.873 1 30 KJEFRN N#C[C@H](N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000027523288 561864991 /nfs/dbraw/zinc/86/49/91/561864991.db2.gz JCHUBWCVTUOLIZ-OKDNLZPVSA-N 0 0 604.711 4.873 1 30 KJEFRN [NH3+][C@@H](Cc1ccc(C(=O)[O-])cc1)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccccc1 ZINC000027523669 561865124 /nfs/dbraw/zinc/86/51/24/561865124.db2.gz MEMMYQHXVDOLLZ-ZQWQDMLBSA-N 0 0 730.887 4.697 1 30 KJEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C(C)(C)Br)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OCc3ccccc3)[C@]12C ZINC000027554825 561869225 /nfs/dbraw/zinc/86/92/25/561869225.db2.gz NSNFHXOFTGBJIU-ZZFPWOSQSA-N 0 0 607.582 4.898 1 30 KJEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C(C)(C)Br)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OCc3ccccc3)[C@]12C ZINC000027554827 561869212 /nfs/dbraw/zinc/86/92/12/561869212.db2.gz NSNFHXOFTGBJIU-JLVZUIDNSA-N 0 0 607.582 4.898 1 30 KJEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C(C)(C)Br)[C@H](O)[C@H]1C(C)(C)CC[C@H](OCc3ccccc3)[C@]12C ZINC000027554829 561869232 /nfs/dbraw/zinc/86/92/32/561869232.db2.gz NSNFHXOFTGBJIU-AFQNMKRVSA-N 0 0 607.582 4.898 1 30 KJEFRN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C(C)(C)Br)[C@H](O)[C@H]1C(C)(C)CC[C@H](OCc3ccccc3)[C@]12C ZINC000027554831 561869233 /nfs/dbraw/zinc/86/92/33/561869233.db2.gz NSNFHXOFTGBJIU-KYXNMZNUSA-N 0 0 607.582 4.898 1 30 KJEFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1 ZINC000027623378 561872851 /nfs/dbraw/zinc/87/28/51/561872851.db2.gz SJTOUCVMLAMCGA-XCZPVHLTSA-N 0 0 502.611 4.833 1 30 KJEFRN C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CCCC(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2 ZINC000027649601 561876411 /nfs/dbraw/zinc/87/64/11/561876411.db2.gz MKEABSORPNOARV-KCWKMLIXSA-N 0 0 530.702 4.983 1 30 KJEFRN CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000027653157 561876907 /nfs/dbraw/zinc/87/69/07/561876907.db2.gz HMXIGWYKQCGDNX-GGXMVOPNSA-N 0 0 529.681 4.958 1 30 KJEFRN Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(NC(N)=O)ccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000027653618 561877052 /nfs/dbraw/zinc/87/70/52/561877052.db2.gz CRHMXFIHOCJNGY-NMEJYPJZSA-N 0 0 559.586 4.523 1 30 KJEFRN Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(NC(N)=O)ccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000027653621 561877055 /nfs/dbraw/zinc/87/70/55/561877055.db2.gz CRHMXFIHOCJNGY-INZIPBBXSA-N 0 0 559.586 4.523 1 30 KJEFRN Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2cccc(NC[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)c2)cc1 ZINC000027657105 561877916 /nfs/dbraw/zinc/87/79/16/561877916.db2.gz NKVSVXNFJOOTMR-CLOONOSVSA-N 0 0 516.063 4.660 1 30 KJEFRN O=C(Cc1ccc(OCc2ccccc2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1CS ZINC000027708922 561879328 /nfs/dbraw/zinc/87/93/28/561879328.db2.gz DJRWKWTUMGLEHU-VAVYLYDRSA-N 0 0 527.690 4.938 1 30 KJEFRN C#CCN(Cc1cc2c(cc1C)nc(CSc1ncccn1)[nH]c2=O)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000027758002 561883756 /nfs/dbraw/zinc/88/37/56/561883756.db2.gz SEGRUFWVRLIDNV-UHFFFAOYSA-N 0 0 623.670 4.931 1 30 KJEFRN N#Cc1ccc(Cn2cncc2CN[C@@H]2c3ccccc3CCN(Cc3cccc(Br)c3)C2=O)cc1 ZINC000027863629 561887460 /nfs/dbraw/zinc/88/74/60/561887460.db2.gz ASGRMKOMFCIGQU-MUUNZHRXSA-N 0 0 540.465 4.981 1 30 KJEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(Cc3cccc(Br)c3)C2=O)cc1 ZINC000027863636 561887445 /nfs/dbraw/zinc/88/74/45/561887445.db2.gz ASGRMKOMFCIGQU-NDEPHWFRSA-N 0 0 540.465 4.981 1 30 KJEFRN O=C1N(CC#Cc2cccs2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cccs1 ZINC000027876033 561888677 /nfs/dbraw/zinc/88/86/77/561888677.db2.gz SRVIFUYRYGYNDJ-ZRTHHSRSSA-N 0 0 566.748 4.895 1 30 KJEFRN O=C1N(CC#Cc2ccsc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1ccsc1 ZINC000027879309 561888921 /nfs/dbraw/zinc/88/89/21/561888921.db2.gz GHDPUWUDSQNTTR-ZRTHHSRSSA-N 0 0 566.748 4.895 1 30 KJEFRN CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000027982522 561891824 /nfs/dbraw/zinc/89/18/24/561891824.db2.gz STPKHMDFEMVIQO-MQKRCGGXSA-N 0 0 714.904 4.606 1 30 KJEFRN CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000027982530 561891832 /nfs/dbraw/zinc/89/18/32/561891832.db2.gz STPKHMDFEMVIQO-TUECJIIMSA-N 0 0 714.904 4.606 1 30 KJEFRN 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NMVBVXNQIZWNSD-UHFFFAOYSA-N 0 0 558.063 4.709 1 30 KJEFRN CC(C)[C@H](C=O)NC(=O)C(F)(F)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000028232766 561909344 /nfs/dbraw/zinc/90/93/44/561909344.db2.gz SJBMYUJWLWVHQB-AYQJTBPPSA-N 0 0 665.734 4.788 1 30 KJEFRN CC(C)[C@@H](C=O)NC(=O)C(F)(F)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000028232772 561909352 /nfs/dbraw/zinc/90/93/52/561909352.db2.gz SJBMYUJWLWVHQB-OLUZHXLYSA-N 0 0 665.734 4.788 1 30 KJEFRN CC(C)[C@H](C=O)NC(=O)C(F)(F)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000028232777 561909368 /nfs/dbraw/zinc/90/93/68/561909368.db2.gz SJBMYUJWLWVHQB-CHQNGUEUSA-N 0 0 665.734 4.788 1 30 KJEFRN CC(C)[C@@H](C=O)NC(=O)C(F)(F)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000028232783 561909384 /nfs/dbraw/zinc/90/93/84/561909384.db2.gz SJBMYUJWLWVHQB-YPKYBTACSA-N 0 0 665.734 4.788 1 30 KJEFRN C=CCOc1ccc2ccc(CN([C@H](Cc3cccs3)C(=O)NO)S(=O)(=O)c3ccc(OC)cc3)cc2c1 ZINC000028235702 561909668 /nfs/dbraw/zinc/90/96/68/561909668.db2.gz DLRBDUYQEBDGHZ-HHHXNRCGSA-N 0 0 552.674 4.782 1 30 KJEFRN C=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](C(C)(C)O)O3)CC[C@]2(C)O1 ZINC000028255857 561911523 /nfs/dbraw/zinc/91/15/23/561911523.db2.gz PEIHPQOVFCWCMH-KESHJOPMSA-N 0 0 524.739 4.586 1 30 KJEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000028262529 561912361 /nfs/dbraw/zinc/91/23/61/561912361.db2.gz UHVDDPIZLWELTG-HHOUUOEISA-N 0 0 593.834 4.995 1 30 KJEFRN C=C1[C@H](C(=O)NCc2ccc(-c3cccs3)s2)[C@H]1C(=O)NCc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000028348888 561915288 /nfs/dbraw/zinc/91/52/88/561915288.db2.gz ZFWOLLUJIPGNJU-UIOOFZCWSA-N 0 0 563.726 4.526 1 30 KJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353242 561915737 /nfs/dbraw/zinc/91/57/37/561915737.db2.gz JHAHVLKYSUDAAD-PMERELPUSA-N 0 0 601.633 4.665 1 30 KJEFRN Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 ZINC000028353248 561915913 /nfs/dbraw/zinc/91/59/13/561915913.db2.gz JHAHVLKYSUDAAD-SSEXGKCCSA-N 0 0 601.633 4.665 1 30 KJEFRN Cn1cncc1[C@@H](OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028353458 561915927 /nfs/dbraw/zinc/91/59/27/561915927.db2.gz LPLRFECVNFTFFX-VWLOTQADSA-N 0 0 503.484 4.854 1 30 KJEFRN Cn1cncc1[C@H](OCc1c(-c2cccc(C(F)(F)F)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1 ZINC000028353465 561915898 /nfs/dbraw/zinc/91/58/98/561915898.db2.gz LPLRFECVNFTFFX-RUZDIDTESA-N 0 0 503.484 4.854 1 30 KJEFRN Brc1cccc(-c2nn(Cc3ccccc3)c3ncnc(C#Cc4ccc(N5CCOCC5)nc4)c23)c1 ZINC000028369828 561918191 /nfs/dbraw/zinc/91/81/91/561918191.db2.gz QPJLCNMYKPQSKL-UHFFFAOYSA-N 0 0 551.448 4.936 1 30 KJEFRN CC[C@@H](C)N1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382650 561920361 /nfs/dbraw/zinc/92/03/61/561920361.db2.gz YVZMPLJZOFEXTN-KPURRNSFSA-N 0 0 539.698 4.815 1 30 KJEFRN CC[C@H](C)N1CCCC[C@@]1(CC(=O)NO)CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 ZINC000028382659 561920365 /nfs/dbraw/zinc/92/03/65/561920365.db2.gz YVZMPLJZOFEXTN-PZGXJGMVSA-N 0 0 539.698 4.815 1 30 KJEFRN NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000028386100 561921115 /nfs/dbraw/zinc/92/11/15/561921115.db2.gz DGLAILDSPYOZLT-GDLZYMKVSA-N 0 0 533.072 4.638 1 30 KJEFRN N#CCOc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028388921 561921823 /nfs/dbraw/zinc/92/18/23/561921823.db2.gz NCADWTKSQWEMEA-SELSBJTMSA-N 0 0 657.811 4.976 1 30 KJEFRN N#CCOc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028388929 561921856 /nfs/dbraw/zinc/92/18/56/561921856.db2.gz NCADWTKSQWEMEA-ZJBFTFJPSA-N 0 0 657.811 4.976 1 30 KJEFRN CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1 ZINC000028389916 561922111 /nfs/dbraw/zinc/92/21/11/561922111.db2.gz BMKLSRFMQGRZMC-UHFFFAOYSA-N 0 0 525.634 4.702 1 30 KJEFRN N#Cc1cccc(C[C@@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028391869 561922313 /nfs/dbraw/zinc/92/23/13/561922313.db2.gz PYGARGQAZIDRML-BIGJWQJSSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1cccc(C[C@@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028391876 561922364 /nfs/dbraw/zinc/92/23/64/561922364.db2.gz PYGARGQAZIDRML-MUSVJCFXSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028391883 561922337 /nfs/dbraw/zinc/92/23/37/561922337.db2.gz PYGARGQAZIDRML-UFCOSCRDSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)c1 ZINC000028391890 561922330 /nfs/dbraw/zinc/92/23/30/561922330.db2.gz PYGARGQAZIDRML-ZIHKHTODSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1ccc(C[C@@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)cc1 ZINC000028391901 561922314 /nfs/dbraw/zinc/92/23/14/561922314.db2.gz PPDMNDALRWHARK-BIGJWQJSSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1ccc(C[C@@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)cc1 ZINC000028391909 561922350 /nfs/dbraw/zinc/92/23/50/561922350.db2.gz PPDMNDALRWHARK-MUSVJCFXSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1ccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C2=O)cc1 ZINC000028391916 561922311 /nfs/dbraw/zinc/92/23/11/561922311.db2.gz PPDMNDALRWHARK-UFCOSCRDSA-N 0 0 627.785 4.945 1 30 KJEFRN N#Cc1ccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)cc1 ZINC000028391923 561922338 /nfs/dbraw/zinc/92/23/38/561922338.db2.gz PPDMNDALRWHARK-ZIHKHTODSA-N 0 0 627.785 4.945 1 30 KJEFRN C=CCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N)c2cc1OCC=C ZINC000028394548 561922955 /nfs/dbraw/zinc/92/29/55/561922955.db2.gz LOOYPVGCHMHTGQ-UHFFFAOYSA-N 0 0 557.676 4.520 1 30 KJEFRN CCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)C[C@@]1(O)CC(=O)N(CCCCCCN(O)C(=O)/C=C/CCCCC)C1=O ZINC000028455318 561923445 /nfs/dbraw/zinc/92/34/45/561923445.db2.gz OHNJYUURONTHQU-AWDBCXFBSA-N 0 0 650.858 4.812 1 30 KJEFRN CCCCC/C=C/C(=O)N(O)CCCCCCNC(=O)C[C@]1(O)CC(=O)N(CCCCCCN(O)C(=O)/C=C/CCCCC)C1=O ZINC000028455321 561923597 /nfs/dbraw/zinc/92/35/97/561923597.db2.gz OHNJYUURONTHQU-BUPVUPLWSA-N 0 0 650.858 4.812 1 30 KJEFRN Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000028472145 561927255 /nfs/dbraw/zinc/92/72/55/561927255.db2.gz NJLMTIXLUGKFMN-UXHLAJHPSA-N 0 0 501.553 4.708 1 30 KJEFRN Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCCN1CCN(Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1 ZINC000028473426 561927391 /nfs/dbraw/zinc/92/73/91/561927391.db2.gz KPVWAYGEVFLJAA-NJZRLIGZSA-N 0 0 533.673 4.644 1 30 KJEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028475257 561927860 /nfs/dbraw/zinc/92/78/60/561927860.db2.gz RLPQEDLXFSQTGA-VWLOTQADSA-N 0 0 630.572 4.763 1 30 KJEFRN Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 ZINC000028475260 561927867 /nfs/dbraw/zinc/92/78/67/561927867.db2.gz RLPQEDLXFSQTGA-RUZDIDTESA-N 0 0 630.572 4.763 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000028478311 561928831 /nfs/dbraw/zinc/92/88/31/561928831.db2.gz PKFVXTQKCHTVBB-XNMGPUDCSA-N 0 0 602.750 4.628 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCCC=C)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000028478313 561928774 /nfs/dbraw/zinc/92/87/74/561928774.db2.gz PKFVXTQKCHTVBB-VPUSJEBWSA-N 0 0 602.750 4.628 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000028521274 561929253 /nfs/dbraw/zinc/92/92/53/561929253.db2.gz DYNLMGDLTIKXHD-IXCJQBJRSA-N 0 0 574.740 4.518 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCC=C)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000028521276 561929257 /nfs/dbraw/zinc/92/92/57/561929257.db2.gz DYNLMGDLTIKXHD-IAPPQJPRSA-N 0 0 574.740 4.518 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000028521391 561929300 /nfs/dbraw/zinc/92/93/00/561929300.db2.gz JNRAGFTUEPPSIB-XRKRLSELSA-N 0 0 588.767 4.908 1 30 KJEFRN C=CCCCC[C@@H](NC(=O)c1cccc(O)c1OCCC=C)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 ZINC000028521394 561929311 /nfs/dbraw/zinc/92/93/11/561929311.db2.gz JNRAGFTUEPPSIB-PXJZQJOASA-N 0 0 588.767 4.908 1 30 KJEFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2c(nc(C#Cc3ccccc3)n2Cc2ccc(OC)cc2)C1=O ZINC000028523884 561930640 /nfs/dbraw/zinc/93/06/40/561930640.db2.gz RKWAXJGGLXQNDQ-AREMUKBSSA-N 0 0 515.617 4.603 1 30 KJEFRN COc1cc(C(=O)O[C@H](C(=O)NCCCCNC(=O)[C@@H](OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000028524374 561930711 /nfs/dbraw/zinc/93/07/11/561930711.db2.gz VPBWFDPWZNDXIZ-HVPIWBAOSA-N 0 0 712.796 4.968 1 30 KJEFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(C#Cc3ccccc3)n(Cc3ccc(OC)cc3)c2C1=O ZINC000028524987 561930947 /nfs/dbraw/zinc/93/09/47/561930947.db2.gz BGXDBYWYEHSLAU-AREMUKBSSA-N 0 0 515.617 4.603 1 30 KJEFRN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(I)c2)cc1 ZINC000028525102 561931085 /nfs/dbraw/zinc/93/10/85/561931085.db2.gz AQOPVSHGLTWPDV-UHFFFAOYSA-N 0 0 531.485 4.536 1 30 KJEFRN COc1cc(C(=O)O[C@H](C(=O)NCCCNC(=O)[C@@H](OC(=O)c2cc(OC)cc3c(C)cccc23)[C@]2(C)CO2)[C@]2(C)CO2)c2cccc(C)c2c1 ZINC000028525417 561931336 /nfs/dbraw/zinc/93/13/36/561931336.db2.gz NPHMZOIQEXPIQN-MXENJXIJSA-N 0 0 698.769 4.578 1 30 KJEFRN CO/N=C(\c1ccc([C@H](C)NS(C)(=O)=O)cc1)c1ccc(Cl)cc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028527293 561932375 /nfs/dbraw/zinc/93/23/75/561932375.db2.gz CDNJXSVJKBUCAG-QTSZTEQCSA-N 0 0 541.478 4.835 1 30 KJEFRN N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1 ZINC000028529308 561933968 /nfs/dbraw/zinc/93/39/68/561933968.db2.gz BFVBGCXATBAVRX-HHHXNRCGSA-N 0 0 551.474 4.608 1 30 KJEFRN N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1 ZINC000028529361 561933992 /nfs/dbraw/zinc/93/39/92/561933992.db2.gz BFVBGCXATBAVRX-MHZLTWQESA-N 0 0 551.474 4.608 1 30 KJEFRN N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1 ZINC000028530103 561934614 /nfs/dbraw/zinc/93/46/14/561934614.db2.gz SXVNAXRSGNGEAG-SANMLTNESA-N 0 0 537.447 4.566 1 30 KJEFRN N/C(=N/O)c1cccc(CN2C(=O)N(Cc3ccccc3)N(C(=O)CCc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000028530482 561934749 /nfs/dbraw/zinc/93/47/49/561934749.db2.gz BOZKDHVEAQZKKI-ROJLCIKYSA-N 0 0 591.712 4.568 1 30 KJEFRN CCCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000028530806 561935017 /nfs/dbraw/zinc/93/50/17/561935017.db2.gz YBLDUVRMBZYYMD-UHFFFAOYSA-N 0 0 510.550 4.914 1 30 KJEFRN N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1 ZINC000028563623 561935493 /nfs/dbraw/zinc/93/54/93/561935493.db2.gz SXVNAXRSGNGEAG-AREMUKBSSA-N 0 0 537.447 4.566 1 30 KJEFRN N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000028564665 561935731 /nfs/dbraw/zinc/93/57/31/561935731.db2.gz OUWQTHFUUVTNSV-UHFFFAOYSA-N 0 0 544.409 4.574 1 30 KJEFRN COc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)C(=O)c2ccc3ccccc3n2)cc1 ZINC000028564752 561935740 /nfs/dbraw/zinc/93/57/40/561935740.db2.gz YZPAXNOIBXSUQJ-UHFFFAOYSA-N 0 0 502.578 4.640 1 30 KJEFRN C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@@]4(c5ccc(Cl)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028564847 561935814 /nfs/dbraw/zinc/93/58/14/561935814.db2.gz ZAQBBZVZDXSBLB-WJOKGBTCSA-N 0 0 696.942 4.604 1 30 KJEFRN C=C(Br)C(=O)Nc1ccc2oc(C(=O)NCCNC(=O)c3cc(OC[C@]4(c5ccc(Cl)cc5)CC(=C)C(=O)O4)nn3C)cc2c1 ZINC000028564849 561935859 /nfs/dbraw/zinc/93/58/59/561935859.db2.gz ZAQBBZVZDXSBLB-HKBQPEDESA-N 0 0 696.942 4.604 1 30 KJEFRN COc1ccccc1Oc1ccc(Nc2c3c(C)c(NC(=O)OCCN4CCOCC4)cn3ncc2C#N)cc1 ZINC000028567944 561937133 /nfs/dbraw/zinc/93/71/33/561937133.db2.gz LTVZJIAYZPHDRB-UHFFFAOYSA-N 0 0 542.596 4.940 1 30 KJEFRN COc1ccccc1Oc1ccc(Nc2c3c(C)c(NC(=O)NCCN4CCOCC4)cn3ncc2C#N)cc1 ZINC000028567968 561937102 /nfs/dbraw/zinc/93/71/02/561937102.db2.gz ZVVMZLPTOJNISN-UHFFFAOYSA-N 0 0 541.612 4.513 1 30 KJEFRN Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4F)cc3)c12 ZINC000028567972 561937110 /nfs/dbraw/zinc/93/71/10/561937110.db2.gz JZHFTOALJLSYET-UHFFFAOYSA-N 0 0 529.576 4.643 1 30 KJEFRN COc1cccc(Oc2ccc(Nc3c4c(C)c(NC(=O)NCCN5CCOCC5)cn4ncc3C#N)cc2)c1 ZINC000028567975 561937082 /nfs/dbraw/zinc/93/70/82/561937082.db2.gz LRNCHQCDHRZUAV-UHFFFAOYSA-N 0 0 541.612 4.513 1 30 KJEFRN COc1cccc(Oc2ccc(Nc3c4c(C)c(NC(=O)OCCN5CCOCC5)cn4ncc3C#N)cc2)c1 ZINC000028569192 561937924 /nfs/dbraw/zinc/93/79/24/561937924.db2.gz QFMODWYVKACTFP-UHFFFAOYSA-N 0 0 542.596 4.940 1 30 KJEFRN Cc1c(NC(=O)OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028569482 561938201 /nfs/dbraw/zinc/93/82/01/561938201.db2.gz NIUHTNSSXOWVAU-UHFFFAOYSA-N 0 0 512.570 4.931 1 30 KJEFRN Cc1c(NC(=O)NCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028569485 561938209 /nfs/dbraw/zinc/93/82/09/561938209.db2.gz VGOAPBUSZLHPJT-UHFFFAOYSA-N 0 0 511.586 4.504 1 30 KJEFRN COc1cc2c(cc1OC)[C@H](COC(=O)/C=C/c1ccccc1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569499 561938222 /nfs/dbraw/zinc/93/82/22/561938222.db2.gz BDJMKDKARRCSHF-IVLNQNDSSA-N 0 0 595.696 4.749 1 30 KJEFRN C=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCCN(C(=O)OCC)CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000028569935 561938452 /nfs/dbraw/zinc/93/84/52/561938452.db2.gz AGLFTJRNTZLUKW-UHFFFAOYSA-N 0 0 693.480 4.702 1 30 KJEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1cc3ccccc3[nH]1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028569986 561938474 /nfs/dbraw/zinc/93/84/74/561938474.db2.gz BSPDUJLDSFYLRC-YHFFHAMOSA-N 0 0 608.695 4.831 1 30 KJEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028570221 561938634 /nfs/dbraw/zinc/93/86/34/561938634.db2.gz AXTBUVBFIMCTEX-QFQWMCLKSA-N 0 0 603.119 4.576 1 30 KJEFRN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C/C=N\OCCN2CCOCC2)C[C@H]1Cc1c[nH]c2ccccc12 ZINC000028570532 561938875 /nfs/dbraw/zinc/93/88/75/561938875.db2.gz NVAXHPXABHECLZ-RHJPCWOWSA-N 0 0 625.614 4.909 1 30 KJEFRN COc1cc2c(cc1OC)[C@H](COC(=O)c1cncc(Br)c1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028571744 561939499 /nfs/dbraw/zinc/93/94/99/561939499.db2.gz CILNJMDMAJGWEX-JCMDPMDQSA-N 0 0 649.542 4.507 1 30 KJEFRN COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(Cl)c1)N1[C@@H](C#N)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H]([C@@H]1C2)N3C ZINC000028571746 561939553 /nfs/dbraw/zinc/93/95/53/561939553.db2.gz RHEWEPSOUSHIDL-QFQWMCLKSA-N 0 0 603.119 4.576 1 30 KJEFRN CCCCCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000028637128 561941492 /nfs/dbraw/zinc/94/14/92/561941492.db2.gz WGANCLOVDGTTMN-UHFFFAOYSA-N 0 0 577.541 4.726 1 30 KJEFRN COc1c(C)c(OC)c(OC)c2c1C[C@H]1[C@H](C#N)N3[C@H]4CN5C(=O)c6ccccc6[C@@H]5O[C@H](c5c(OC)c(C)c(OC)c(OC)c54)[C@H]3[C@@H]2N1C ZINC000028637314 561941534 /nfs/dbraw/zinc/94/15/34/561941534.db2.gz PQOHLMOYJLJJMN-SWVPUTIDSA-N 0 0 682.774 4.810 1 30 KJEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C1CCCCC1)C(C)(C)C)C(=O)[O-] ZINC000028637559 561941737 /nfs/dbraw/zinc/94/17/37/561941737.db2.gz HFUPLQJTMRDBFO-KSMQJOSZSA-N 0 0 725.887 4.843 1 30 KJEFRN COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000028639228 561942563 /nfs/dbraw/zinc/94/25/63/561942563.db2.gz XSJWOMAHMIQEAO-YTTGMZPUSA-N 0 0 561.686 4.694 1 30 KJEFRN COc1cc2ccc(C(C)(C)C)nc2c(N(C)CCCNC(=O)N[C@H](CS)C(=O)OCc2ccccc2)c1 ZINC000028639413 561942547 /nfs/dbraw/zinc/94/25/47/561942547.db2.gz KNPGMUMDQCVZOL-HSZRJFAPSA-N 0 0 538.714 4.708 1 30 KJEFRN CCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(=O)C(C)C)=CC3=O)n1 ZINC000028641426 561943240 /nfs/dbraw/zinc/94/32/40/561943240.db2.gz UYVJMRNJEKMXCM-UHFFFAOYSA-N 0 0 510.550 4.770 1 30 KJEFRN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OC4CCCCC4)cc4c5ccccc5[nH]c43)nc2C1=O ZINC000028642350 561943471 /nfs/dbraw/zinc/94/34/71/561943471.db2.gz HVOBSHUVFPNZRP-UHFFFAOYSA-N 0 0 508.534 4.667 1 30 KJEFRN CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCC(C)C)c(C)c4c5ccccc5[nH]c43)nc2C1=O ZINC000028642365 561943549 /nfs/dbraw/zinc/94/35/49/561943549.db2.gz GXWWZCUECQZYEN-UHFFFAOYSA-N 0 0 510.550 4.688 1 30 KJEFRN O=C(c1ccc(OCCN2CCOCC2)cc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000028643783 561944264 /nfs/dbraw/zinc/94/42/64/561944264.db2.gz PXZPSJOZJAAKOS-XXGIQBRXSA-N 0 0 508.618 4.590 1 30 KJEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NO ZINC000028649093 561945575 /nfs/dbraw/zinc/94/55/75/561945575.db2.gz QEJRWUIGHSURQO-LSSONSMQSA-N 0 0 701.821 4.764 1 30 KJEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650075 561945790 /nfs/dbraw/zinc/94/57/90/561945790.db2.gz MWLQXCNQYZZYIY-ZQIDGUAPSA-N 0 0 542.652 4.852 1 30 KJEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2cccc(F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000028650087 561945810 /nfs/dbraw/zinc/94/58/10/561945810.db2.gz QMNSATAKKLFUPO-DANFDKMISA-N 0 0 524.662 4.713 1 30 KJEFRN C[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1 ZINC000028701772 561947076 /nfs/dbraw/zinc/94/70/76/561947076.db2.gz LINZJSULZVTJAQ-RXFWQSSRSA-N 0 0 500.574 4.862 1 30 KJEFRN C[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]2OC(=O)c1cc(I)c(OC[C@@H]2CO2)cc1OC[C@@H]1CO1 ZINC000028704002 561948117 /nfs/dbraw/zinc/94/81/17/561948117.db2.gz GTVOZZJLZZIEKJ-VLFKVGQASA-N 0 0 556.437 4.998 1 30 KJEFRN C[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]2OC(=O)c1cc(I)c(OC[C@H]2CO2)cc1OC[C@@H]1CO1 ZINC000028704004 561948134 /nfs/dbraw/zinc/94/81/34/561948134.db2.gz GTVOZZJLZZIEKJ-GKIQPWAGSA-N 0 0 556.437 4.998 1 30 KJEFRN C[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]2OC(=O)c1cc(I)c(OC[C@@H]2CO2)cc1OC[C@H]1CO1 ZINC000028704006 561948108 /nfs/dbraw/zinc/94/81/08/561948108.db2.gz GTVOZZJLZZIEKJ-RAMTYFRJSA-N 0 0 556.437 4.998 1 30 KJEFRN C[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]2OC(=O)c1cc(I)c(OC[C@H]2CO2)cc1OC[C@H]1CO1 ZINC000028704008 561948150 /nfs/dbraw/zinc/94/81/50/561948150.db2.gz GTVOZZJLZZIEKJ-JFYLSRTOSA-N 0 0 556.437 4.998 1 30 KJEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1 ZINC000028706319 561949600 /nfs/dbraw/zinc/94/96/00/561949600.db2.gz WYWVXEDYXGGHGR-UHFFFAOYSA-N 0 0 557.695 4.602 1 30 KJEFRN COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC5CCC5)c4)c(C)c3)c2c1 ZINC000028706339 561949594 /nfs/dbraw/zinc/94/95/94/561949594.db2.gz ZHZWYRTUDRRTNI-UHFFFAOYSA-N 0 0 549.631 4.871 1 30 KJEFRN C=C1[C@H]2C[C@@H]3C[C@H](OC(=O)Nc4ccccc4)C(C)=C([C@@H]3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000028709955 561950864 /nfs/dbraw/zinc/95/08/64/561950864.db2.gz PFRHCLYUGFVKOF-MYXIMNKMSA-N 0 0 583.678 4.718 1 30 KJEFRN CCCCCC#Cc1cn(CC=C2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O ZINC000028711151 561951749 /nfs/dbraw/zinc/95/17/49/561951749.db2.gz BCBIQDAVQVFABQ-ITYLOYPMSA-N 0 0 526.589 4.554 1 30 KJEFRN O=C1OC(=CCn2cc(C#CCCc3ccccc3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000028711155 561951747 /nfs/dbraw/zinc/95/17/47/561951747.db2.gz IDESGWIOWKWUJH-BRPDVVIDSA-N 0 0 560.606 4.607 1 30 KJEFRN O=C1OC(=CCn2cc(C#Cc3ccc(Br)cc3)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000028711156 561951703 /nfs/dbraw/zinc/95/17/03/561951703.db2.gz VZRGZNMDDVPICA-PKAZHMFMSA-N 0 0 611.448 4.785 1 30 KJEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712535 561953072 /nfs/dbraw/zinc/95/30/72/561953072.db2.gz KXICGHQRVKMTGB-MMGPEKFASA-N 0 0 537.014 4.670 1 30 KJEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712536 561953076 /nfs/dbraw/zinc/95/30/76/561953076.db2.gz KXICGHQRVKMTGB-XAPOKAOCSA-N 0 0 537.014 4.670 1 30 KJEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712537 561953037 /nfs/dbraw/zinc/95/30/37/561953037.db2.gz DCPRHRQPOYXLOS-MMGPEKFASA-N 0 0 581.465 4.779 1 30 KJEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712538 561953060 /nfs/dbraw/zinc/95/30/60/561953060.db2.gz DCPRHRQPOYXLOS-XAPOKAOCSA-N 0 0 581.465 4.779 1 30 KJEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712563 561953230 /nfs/dbraw/zinc/95/32/30/561953230.db2.gz BFUPJYPNHDFPEU-MWKDUONYSA-N 0 0 555.004 4.809 1 30 KJEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712564 561953197 /nfs/dbraw/zinc/95/31/97/561953197.db2.gz BFUPJYPNHDFPEU-DMFIQNIRSA-N 0 0 555.004 4.809 1 30 KJEFRN O[C@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712565 561953185 /nfs/dbraw/zinc/95/31/85/561953185.db2.gz WPWYFYNHLKKSKQ-MWKDUONYSA-N 0 0 599.455 4.919 1 30 KJEFRN O[C@@](Cn1cncn1)(CN1CCN(c2ccc(/N=C/c3ccc(Br)cc3)cc2F)CC1)c1ccc(F)cc1F ZINC000028712566 561953228 /nfs/dbraw/zinc/95/32/28/561953228.db2.gz WPWYFYNHLKKSKQ-DMFIQNIRSA-N 0 0 599.455 4.919 1 30 KJEFRN CC(=O)C[C@@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)c2ccc3ccccc3c2)OC1=O ZINC000028769556 561960889 /nfs/dbraw/zinc/96/08/89/561960889.db2.gz DFKVMHRSRDSBKW-OMRVPHBLSA-N 0 0 538.681 4.912 1 30 KJEFRN CC(=O)C[C@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)c2ccc3ccccc3c2)OC1=O ZINC000028769558 561960877 /nfs/dbraw/zinc/96/08/77/561960877.db2.gz DFKVMHRSRDSBKW-UJOGNLFBSA-N 0 0 538.681 4.912 1 30 KJEFRN CC(=O)C[C@@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)c2ccc(C(F)(F)F)cc2)OC1=O ZINC000028770158 561961027 /nfs/dbraw/zinc/96/10/27/561961027.db2.gz GNPOMLWWRJXRPG-MIRJVGOZSA-N 0 0 556.618 4.778 1 30 KJEFRN CC(=O)C[C@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)c2ccc(C(F)(F)F)cc2)OC1=O ZINC000028770160 561961018 /nfs/dbraw/zinc/96/10/18/561961018.db2.gz GNPOMLWWRJXRPG-FIGDICHHSA-N 0 0 556.618 4.778 1 30 KJEFRN CC(=O)C[C@@H]1C[C@@H](CCCCCCCC#C[C@H](O)COCCOC[C@H](O)c2ccc3ccccc3c2)OC1=O ZINC000028771060 561961381 /nfs/dbraw/zinc/96/13/81/561961381.db2.gz DFKVMHRSRDSBKW-ITGKQZKFSA-N 0 0 538.681 4.912 1 30 KJEFRN CC(=O)C[C@H]1C[C@@H](CCCCCCCC#C[C@H](O)COCCOC[C@H](O)c2ccc3ccccc3c2)OC1=O ZINC000028771062 561961311 /nfs/dbraw/zinc/96/13/11/561961311.db2.gz DFKVMHRSRDSBKW-MBEDZMRZSA-N 0 0 538.681 4.912 1 30 KJEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815080 561962113 /nfs/dbraw/zinc/96/21/13/561962113.db2.gz CWNTVESAIIFZNU-QHCPKHFHSA-N 0 0 566.609 4.528 1 30 KJEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815082 561962076 /nfs/dbraw/zinc/96/20/76/561962076.db2.gz CWNTVESAIIFZNU-HSZRJFAPSA-N 0 0 566.609 4.528 1 30 KJEFRN Cn1cncc1CN1C[C@@H](N(CCc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815094 561962080 /nfs/dbraw/zinc/96/20/80/561962080.db2.gz HJRURIMTETWBOK-DEOSSOPVSA-N 0 0 580.636 4.570 1 30 KJEFRN Cn1cncc1CN1C[C@H](N(CCc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815095 561962149 /nfs/dbraw/zinc/96/21/49/561962149.db2.gz HJRURIMTETWBOK-XMMPIXPASA-N 0 0 580.636 4.570 1 30 KJEFRN Cn1cncc1CN1C[C@@H](N(CC2CCN(C(=O)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815506 561962830 /nfs/dbraw/zinc/96/28/30/561962830.db2.gz PDCMPOOUAANFEP-LJAQVGFWSA-N 0 0 644.201 4.515 1 30 KJEFRN Cn1cncc1CN1C[C@H](N(CC2CCN(C(=O)c3ccc(Cl)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815508 561962832 /nfs/dbraw/zinc/96/28/32/561962832.db2.gz PDCMPOOUAANFEP-GDLZYMKVSA-N 0 0 644.201 4.515 1 30 KJEFRN COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3ccccc32)CC1 ZINC000028815678 561963062 /nfs/dbraw/zinc/96/30/62/561963062.db2.gz RNUXHICGTGBPBD-NDEPHWFRSA-N 0 0 612.756 4.546 1 30 KJEFRN COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2cccc3ccccc32)CC1 ZINC000028815680 561963078 /nfs/dbraw/zinc/96/30/78/561963078.db2.gz RNUXHICGTGBPBD-MUUNZHRXSA-N 0 0 612.756 4.546 1 30 KJEFRN N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCC(c3ccccc3)CC2)CCN(C2CCCCC2)C1 ZINC000028817777 561965043 /nfs/dbraw/zinc/96/50/43/561965043.db2.gz FTVYXOCQYVLFCS-OPODTSSPSA-N 0 0 534.745 4.633 1 30 KJEFRN NC(N)=NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c(Br)c1 ZINC000028819131 561965521 /nfs/dbraw/zinc/96/55/21/561965521.db2.gz IXMGLFOYHQWCHY-UHFFFAOYSA-N 0 0 525.388 4.607 1 30 KJEFRN C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1 ZINC000028822765 561967654 /nfs/dbraw/zinc/96/76/54/561967654.db2.gz GFSUPLWNXMKMDH-UHFFFAOYSA-N 0 0 552.473 4.887 1 30 KJEFRN CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CCCO)cc2Cl)c(Cl)c1 ZINC000028823596 561968174 /nfs/dbraw/zinc/96/81/74/561968174.db2.gz IGFYSEGGTKFZIF-UHFFFAOYSA-N 0 0 504.443 4.731 1 30 KJEFRN CC(C)(O)C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 ZINC000028823603 561968245 /nfs/dbraw/zinc/96/82/45/561968245.db2.gz HIDSAPKGYMGXHV-UHFFFAOYSA-N 0 0 502.427 4.700 1 30 KJEFRN CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)CO ZINC000028823613 561968330 /nfs/dbraw/zinc/96/83/30/561968330.db2.gz ZLRYZXMLGYXCBB-UHFFFAOYSA-N 0 0 516.454 4.947 1 30 KJEFRN CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C[NH2+]CC(=O)[O-] ZINC000028823619 561968353 /nfs/dbraw/zinc/96/83/53/561968353.db2.gz LYSDBGPVDHWBSR-UHFFFAOYSA-N 0 0 573.506 4.629 1 30 KJEFRN Cc1cc(C)cc(CN2c3ccccc3C(=O)N(CCCCCC(=O)NO)[C@@H](Cc3ccccc3)C2=O)c1 ZINC000028824357 561969562 /nfs/dbraw/zinc/96/95/62/561969562.db2.gz UUHAGDYJOVTVIE-NDEPHWFRSA-N 0 0 513.638 4.970 1 30 KJEFRN Cc1cc(C)cc(CN2c3ccccc3C(=O)N(C/C=C/CCC(=O)NO)[C@@H](Cc3ccccc3)C2=O)c1 ZINC000028824361 561969564 /nfs/dbraw/zinc/96/95/64/561969564.db2.gz RZQJKOYDOVZWQH-MNLJEZHASA-N 0 0 511.622 4.746 1 30 KJEFRN C#CCNC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)NCC)cc3)c(CN(C)Cc3ccccc3)n2c1=O ZINC000028825508 561970805 /nfs/dbraw/zinc/97/08/05/561970805.db2.gz WIIMOPLUSIGAGH-UHFFFAOYSA-N 0 0 637.691 4.626 1 30 KJEFRN C#CCNC(=O)CN(Cc1c(-c2ccc(NC(=O)NCC)cc2)nc2n1c(=O)c(C(=O)OCC)cn2Cc1c(F)cccc1F)Cc1ccccc1 ZINC000028825539 561970891 /nfs/dbraw/zinc/97/08/91/561970891.db2.gz XPULMKWNGQNTJI-UHFFFAOYSA-N 0 0 709.754 4.559 1 30 KJEFRN CCCCNC(=O)c1ccc(-c2scc(-c3ccccc3Cl)c2C=C([O-])NC(=[NH2+])NCCCO)cc1 ZINC000028826091 561971124 /nfs/dbraw/zinc/97/11/24/561971124.db2.gz ZSTMDQGFQQOQDH-UHFFFAOYSA-N 0 0 527.090 4.621 1 30 KJEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)OCCCS(=O)(=O)C(F)(F)F)C[C@@H](O)C[C@@H]1O ZINC000028865199 561973374 /nfs/dbraw/zinc/97/33/74/561973374.db2.gz GWLLRBXBSIJOEM-VTDCFNBFSA-N 0 0 506.627 4.857 1 30 KJEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1 ZINC000028865322 561973369 /nfs/dbraw/zinc/97/33/69/561973369.db2.gz XHVILOPYAZIGGT-HJHONJPSSA-N 0 0 538.516 4.576 1 30 KJEFRN Cc1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028865333 561973350 /nfs/dbraw/zinc/97/33/50/561973350.db2.gz LJRNLTDKFPXFJA-FNVLSFSDSA-N 0 0 552.543 4.885 1 30 KJEFRN COc1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028865341 561973355 /nfs/dbraw/zinc/97/33/55/561973355.db2.gz JKXAMVGAIPVTCC-HJHONJPSSA-N 0 0 568.542 4.585 1 30 KJEFRN CC(=O)c1ccc(NC(=O)C=CC(=O)N2CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028865352 561973378 /nfs/dbraw/zinc/97/33/78/561973378.db2.gz BSWNNAARWQRYDC-WIMABLQSSA-N 0 0 580.553 4.779 1 30 KJEFRN Cc1nc(C(F)(F)F)ccc1NC(=N[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N ZINC000028866348 561973421 /nfs/dbraw/zinc/97/34/21/561973421.db2.gz DRIGSZZSKHBNCR-MRXNPFEDSA-N 0 0 507.731 4.851 1 30 KJEFRN Cc1nc(C(F)(F)F)ccc1NC(=N[C@H](NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl)NC#N ZINC000028866351 561973439 /nfs/dbraw/zinc/97/34/39/561973439.db2.gz DRIGSZZSKHBNCR-INIZCTEOSA-N 0 0 507.731 4.851 1 30 KJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000028866521 561973409 /nfs/dbraw/zinc/97/34/09/561973409.db2.gz HWAIIJMRNHEFRQ-HNNXBMFYSA-N 0 0 527.256 4.908 1 30 KJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000028866524 561973425 /nfs/dbraw/zinc/97/34/25/561973425.db2.gz HWAIIJMRNHEFRQ-OAHLLOKOSA-N 0 0 527.256 4.908 1 30 KJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1ccc(Br)cc1 ZINC000028866527 561973586 /nfs/dbraw/zinc/97/35/86/561973586.db2.gz JBZYQPVYNMFIDL-HNNXBMFYSA-N 0 0 538.155 4.651 1 30 KJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1ccc(Br)cc1 ZINC000028866530 561973566 /nfs/dbraw/zinc/97/35/66/561973566.db2.gz JBZYQPVYNMFIDL-OAHLLOKOSA-N 0 0 538.155 4.651 1 30 KJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000028866563 561973539 /nfs/dbraw/zinc/97/35/39/561973539.db2.gz PRSNOWVESGXSLO-HNNXBMFYSA-N 0 0 539.048 4.939 1 30 KJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000028866566 561973548 /nfs/dbraw/zinc/97/35/48/561973548.db2.gz PRSNOWVESGXSLO-OAHLLOKOSA-N 0 0 539.048 4.939 1 30 KJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000028866569 561973550 /nfs/dbraw/zinc/97/35/50/561973550.db2.gz URJHGIRONSZPOI-HNNXBMFYSA-N 0 0 554.154 4.531 1 30 KJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1cncc(Br)c1)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000028866572 561973543 /nfs/dbraw/zinc/97/35/43/561973543.db2.gz URJHGIRONSZPOI-OAHLLOKOSA-N 0 0 554.154 4.531 1 30 KJEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2cc(OC)c(OC)cc2OC)OC1=O ZINC000028874047 561975072 /nfs/dbraw/zinc/97/50/72/561975072.db2.gz JASHWWRTDIAAHL-IWJKUQJSSA-N 0 0 510.627 4.835 1 30 KJEFRN C[C@]1(CC=C2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882620 561977111 /nfs/dbraw/zinc/97/71/11/561977111.db2.gz PFQUJMKBFWPXSW-MHZLTWQESA-N 0 0 555.678 4.661 1 30 KJEFRN C[C@@]1(CC=C2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882626 561977109 /nfs/dbraw/zinc/97/71/09/561977109.db2.gz PFQUJMKBFWPXSW-HHHXNRCGSA-N 0 0 555.678 4.661 1 30 KJEFRN C[C@]1(CCC2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882689 561977283 /nfs/dbraw/zinc/97/72/83/561977283.db2.gz JYKIPBLSWKTEPN-MHZLTWQESA-N 0 0 557.694 4.741 1 30 KJEFRN C[C@@]1(CCC2CCCCC2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000028882693 561977292 /nfs/dbraw/zinc/97/72/92/561977292.db2.gz JYKIPBLSWKTEPN-HHHXNRCGSA-N 0 0 557.694 4.741 1 30 KJEFRN CC(C)CO/N=C/COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884157 561977395 /nfs/dbraw/zinc/97/73/95/561977395.db2.gz WGXXTIHJEXZLJF-LODFRUGASA-N 0 0 527.568 4.503 1 30 KJEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000028899944 561979633 /nfs/dbraw/zinc/97/96/33/561979633.db2.gz ZWQAAAFHPAEGHU-WUJYLJESSA-N 0 0 518.647 4.842 1 30 biogenic,in-vitro KJEFRN CCCCC1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028949813 561980945 /nfs/dbraw/zinc/98/09/45/561980945.db2.gz IREKUKBOHRLNMW-SXOMAYOGSA-N 0 0 521.105 4.794 1 30 KJEFRN N#CCC1(C2CCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000028949820 561980908 /nfs/dbraw/zinc/98/09/08/561980908.db2.gz INUXQJJHMOGPLU-IZLXSDGUSA-N 0 0 533.116 4.794 1 30 KJEFRN CO/N=C(\c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1 ZINC000028950249 561981209 /nfs/dbraw/zinc/98/12/09/561981209.db2.gz LKJQBYPVUKVMQU-GMEAVFFOSA-N 0 0 568.556 4.674 1 30 KJEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc(N4CCOCC4)cc3)C2)cc1 ZINC000028953848 561982622 /nfs/dbraw/zinc/98/26/22/561982622.db2.gz PWPVQURQQCHAFH-SSEXGKCCSA-N 0 0 522.711 4.734 1 30 KJEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(N4CCOCC4)cc3)C2)cc1 ZINC000028953850 561982581 /nfs/dbraw/zinc/98/25/81/561982581.db2.gz PWPVQURQQCHAFH-PMERELPUSA-N 0 0 522.711 4.734 1 30 KJEFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000028968068 561985481 /nfs/dbraw/zinc/98/54/81/561985481.db2.gz MLBHNPAXTLCWTO-VCXVHRGASA-N 0 0 668.864 4.854 1 30 KJEFRN COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)ccc1OC ZINC000028974943 561986512 /nfs/dbraw/zinc/98/65/12/561986512.db2.gz DCCFCESVXXKHHR-AYQJTBPPSA-N 0 0 632.754 4.954 1 30 KJEFRN C[C@H]1CN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)OCc2ccccc2)CCN1C(=O)c1ccc(N(C)C)cc1 ZINC000028979096 561988165 /nfs/dbraw/zinc/98/81/65/561988165.db2.gz WPBPZBFXKSSNCY-UXCMTWRGSA-N 0 0 709.825 4.603 1 30 KJEFRN N#Cc1ncccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000028979427 561988195 /nfs/dbraw/zinc/98/81/95/561988195.db2.gz PEINEPXBFLVFAH-HSZRJFAPSA-N 0 0 520.973 4.650 1 30 KJEFRN N#Cc1ncccc1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000028979431 561988189 /nfs/dbraw/zinc/98/81/89/561988189.db2.gz PEINEPXBFLVFAH-QHCPKHFHSA-N 0 0 520.973 4.650 1 30 KJEFRN CCc1c(=O)[nH]c(=O)n(COCC#Cc2ccc(C#CCOCn3c(=O)[nH]c(=O)c(CC)c3Cc3cc(C)cc(C)c3)cc2)c1Cc1cc(C)cc(C)c1 ZINC000029037400 561988534 /nfs/dbraw/zinc/98/85/34/561988534.db2.gz NRYOCZCISJYINC-UHFFFAOYSA-N 0 0 726.874 4.978 1 30 KJEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1 ZINC000029038864 561989324 /nfs/dbraw/zinc/98/93/24/561989324.db2.gz YDMJADKMSUKLRK-LJQANCHMSA-N 0 0 614.621 4.958 1 30 KJEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccn2c1-c1ccc(C#N)cc1 ZINC000029038871 561989490 /nfs/dbraw/zinc/98/94/90/561989490.db2.gz WVCXORPSAYIYQA-GOSISDBHSA-N 0 0 587.599 4.993 1 30 KJEFRN COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\O)c4ccccc4)ccc32)cc1)C(=O)OC ZINC000029039095 561989497 /nfs/dbraw/zinc/98/94/97/561989497.db2.gz DMTIJSKMOKMMKZ-IYOYZZHUSA-N 0 0 544.648 4.985 1 30 KJEFRN Cc1ccc(Oc2ccc(N(C[C@H](Nc3ccc4ccccc4c3)C(=O)NO)S(C)(=O)=O)cc2)cc1 ZINC000029039809 561990040 /nfs/dbraw/zinc/99/00/40/561990040.db2.gz LVBZYMLTLOAXGK-SANMLTNESA-N 0 0 505.596 4.693 1 30 KJEFRN CC(C)N(CCNC(=O)OCc1ccccc1)[C@@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)C(=O)NO ZINC000029039844 561990195 /nfs/dbraw/zinc/99/01/95/561990195.db2.gz YQDBAVJLVOFOMZ-MHZLTWQESA-N 0 0 652.692 4.775 1 30 KJEFRN CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 ZINC000029039927 561990213 /nfs/dbraw/zinc/99/02/13/561990213.db2.gz GGFOVHADCXFYBC-VWLOTQADSA-N 0 0 613.058 4.613 1 30 KJEFRN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1 ZINC000029040179 561990542 /nfs/dbraw/zinc/99/05/42/561990542.db2.gz XWWAMKGNSKOVNS-UHFFFAOYSA-N 0 0 516.399 4.637 1 30 in-vitro KJEFRN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000029040182 561990529 /nfs/dbraw/zinc/99/05/29/561990529.db2.gz KOWPCEPSFLEGHR-UHFFFAOYSA-N 0 0 516.399 4.637 1 30 KJEFRN CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)(C)C#N ZINC000029040663 561990736 /nfs/dbraw/zinc/99/07/36/561990736.db2.gz MQLWDLYYNYALHH-VXKWHMMOSA-N 0 0 509.594 4.783 1 30 KJEFRN N#Cc1cc(Cl)cc(Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc2Cl)c1 ZINC000029046156 561992746 /nfs/dbraw/zinc/99/27/46/561992746.db2.gz MZVNNERAAYHFPD-UHFFFAOYSA-N 0 0 526.785 4.976 1 30 KJEFRN N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1 ZINC000029046166 561992723 /nfs/dbraw/zinc/99/27/23/561992723.db2.gz GYBNBRVJAPRVLI-UHFFFAOYSA-N 0 0 526.785 4.976 1 30 in-vitro KJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Br)cc2)c1C3 ZINC000029126886 561999028 /nfs/dbraw/zinc/99/90/28/561999028.db2.gz AFWVAOKSEARFFH-PDCLKMPQSA-N 0 0 544.405 4.983 1 30 KJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Br)cc2)c1C3 ZINC000029126887 561999068 /nfs/dbraw/zinc/99/90/68/561999068.db2.gz AFWVAOKSEARFFH-MRHNGCOYSA-N 0 0 544.405 4.983 1 30 KJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2Br)c1C3 ZINC000029127344 561999859 /nfs/dbraw/zinc/99/98/59/561999859.db2.gz ZPEYTIIEGBXKAO-PDCLKMPQSA-N 0 0 544.405 4.983 1 30 KJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2Br)c1C3 ZINC000029127345 561999837 /nfs/dbraw/zinc/99/98/37/561999837.db2.gz ZPEYTIIEGBXKAO-MRHNGCOYSA-N 0 0 544.405 4.983 1 30 KJEFRN COc1ccc(CCC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)cc1OC ZINC000029128833 562001264 /nfs/dbraw/zinc/00/12/64/562001264.db2.gz WIHCHSXCHHKOFT-AREMUKBSSA-N 0 0 511.626 4.780 1 30 KJEFRN COc1ccc(CCC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@H]2c2ccccc2)cc1OC ZINC000029128834 562001225 /nfs/dbraw/zinc/00/12/25/562001225.db2.gz WIHCHSXCHHKOFT-SANMLTNESA-N 0 0 511.626 4.780 1 30 KJEFRN CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(CO)n1-c1ccc(C#N)cc1 ZINC000029129119 562001592 /nfs/dbraw/zinc/00/15/92/562001592.db2.gz UCPMDYKZPYSRQF-GOSISDBHSA-N 0 0 606.642 4.839 1 30 KJEFRN CC(C)(C)CCCC[C@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000029131197 562002863 /nfs/dbraw/zinc/00/28/63/562002863.db2.gz HFJMBEHLZPPGTD-HHHXNRCGSA-N 0 0 559.710 4.987 1 30 KJEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2cccnc2)cc1 ZINC000029208434 562005428 /nfs/dbraw/zinc/00/54/28/562005428.db2.gz KFOLNPBBIZYUEJ-UHFFFAOYSA-N 0 0 509.610 4.946 1 30 KJEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccccn2)cc1 ZINC000029209934 562005695 /nfs/dbraw/zinc/00/56/95/562005695.db2.gz HXESXTKTHOPRIA-UHFFFAOYSA-N 0 0 509.610 4.946 1 30 KJEFRN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc(Cc2ccncc2)cc1 ZINC000029213904 562006182 /nfs/dbraw/zinc/00/61/82/562006182.db2.gz YWMGQGRFIAHXCH-UHFFFAOYSA-N 0 0 509.610 4.946 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(C(F)(F)F)cc32)cc1 ZINC000029242700 562010392 /nfs/dbraw/zinc/01/03/92/562010392.db2.gz BYFPJSOGSJVRJE-UHFFFAOYSA-N 0 0 531.512 4.777 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(Br)cc32)cc1 ZINC000029243086 562010317 /nfs/dbraw/zinc/01/03/17/562010317.db2.gz JAVKQWAQQAGPFN-UHFFFAOYSA-N 0 0 542.411 4.520 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c2cccc3C(F)(F)F)cc1 ZINC000029253427 562011404 /nfs/dbraw/zinc/01/14/04/562011404.db2.gz AXTUTMYETKQSJS-UHFFFAOYSA-N 0 0 531.512 4.777 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc32)cc1 ZINC000029306629 562011705 /nfs/dbraw/zinc/01/17/05/562011705.db2.gz JRKVJTDYMGJJAK-UHFFFAOYSA-N 0 0 540.601 4.820 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc32)cc1 ZINC000029306919 562011638 /nfs/dbraw/zinc/01/16/38/562011638.db2.gz KGVROUUAKSRCEI-UHFFFAOYSA-N 0 0 554.628 4.744 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc32)cc1 ZINC000029309746 562011915 /nfs/dbraw/zinc/01/19/15/562011915.db2.gz DCWUWJBJOHDJGB-UHFFFAOYSA-N 0 0 542.411 4.520 1 30 KJEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc32)cc1 ZINC000029310043 562011902 /nfs/dbraw/zinc/01/19/02/562011902.db2.gz RPOHBDSRTDJNFN-UHFFFAOYSA-N 0 0 531.512 4.777 1 30 KJEFRN COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccc4c(c3)OCO4)c(OC)c2)cc(OC)c1OC ZINC000029321254 562013058 /nfs/dbraw/zinc/01/30/58/562013058.db2.gz ZZPZJKOLIWVCDH-SOFGYWHQSA-N 0 0 508.523 4.933 1 30 KJEFRN CC(=O)N1CCN(c2nc(CO[C@H](c3cncn3C)c3ccc(C#N)cc3)c(-c3cccc(Cl)c3)cc2C#N)CC1 ZINC000029326628 562013509 /nfs/dbraw/zinc/01/35/09/562013509.db2.gz NSUUDAUUQPVPAO-PMERELPUSA-N 0 0 566.065 4.854 1 30 KJEFRN CC(=O)N1CCN(c2nc(CO[C@@H](c3cncn3C)c3ccc(C#N)cc3)c(-c3cccc(Cl)c3)cc2C#N)CC1 ZINC000029326633 562013522 /nfs/dbraw/zinc/01/35/22/562013522.db2.gz NSUUDAUUQPVPAO-SSEXGKCCSA-N 0 0 566.065 4.854 1 30 KJEFRN N#Cc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000029336774 562014404 /nfs/dbraw/zinc/01/44/04/562014404.db2.gz QPFGCOABLMFUKY-WDYNHAJCSA-N 0 0 538.721 4.646 1 30 KJEFRN Cn1cncc1[C@@H](OCc1nc(N2CCC(C(N)=O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029337222 562014537 /nfs/dbraw/zinc/01/45/37/562014537.db2.gz JUYGKHWFFVPZSG-LJAQVGFWSA-N 0 0 566.065 4.887 1 30 KJEFRN Cn1cncc1[C@H](OCc1nc(N2CCC(C(N)=O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029337227 562014567 /nfs/dbraw/zinc/01/45/67/562014567.db2.gz JUYGKHWFFVPZSG-GDLZYMKVSA-N 0 0 566.065 4.887 1 30 KJEFRN Cn1cncc1[C@@H](OCc1nc(N2CCN(C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340221 562015051 /nfs/dbraw/zinc/01/50/51/562015051.db2.gz KFYACKONMAAENB-LJAQVGFWSA-N 0 0 538.055 4.937 1 30 KJEFRN Cn1cncc1[C@H](OCc1nc(N2CCN(C)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029340224 562015104 /nfs/dbraw/zinc/01/51/04/562015104.db2.gz KFYACKONMAAENB-GDLZYMKVSA-N 0 0 538.055 4.937 1 30 KJEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1cccnc1)NCc1cncn1C2 ZINC000029484244 562027977 /nfs/dbraw/zinc/02/79/77/562027977.db2.gz IDVLFUHLBYSGQS-MUUNZHRXSA-N 0 0 500.562 4.797 1 30 KJEFRN CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)[C@@H](OC(=O)c3ccco3)[C@@]21C ZINC000029485971 562028263 /nfs/dbraw/zinc/02/82/63/562028263.db2.gz FTSCNYIKUQRGLG-XJGPHYHPSA-N 0 0 675.569 4.671 1 30 KJEFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H]1O[C@H]1[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000029487189 562028606 /nfs/dbraw/zinc/02/86/06/562028606.db2.gz WDDSRQOJLUAUNA-LHYUALQJSA-N 0 0 672.823 4.888 1 30 KJEFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H]1O[C@H]1[C@@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000029487193 562028611 /nfs/dbraw/zinc/02/86/11/562028611.db2.gz WDDSRQOJLUAUNA-SZQVCOIFSA-N 0 0 672.823 4.888 1 30 KJEFRN N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1cncn1C2 ZINC000029487409 562028576 /nfs/dbraw/zinc/02/85/76/562028576.db2.gz QGCNWBQUPNGUPL-GDLZYMKVSA-N 0 0 527.584 4.971 1 30 KJEFRN Cc1nc(-c2ccc(C#N)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029546464 562030024 /nfs/dbraw/zinc/03/00/24/562030024.db2.gz SCVLNGNKHSSDEJ-OYLFLEFRSA-N 0 0 527.437 4.595 1 30 KJEFRN CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)[C@@H](OC(=O)CC(C)C)[C@@]21C ZINC000029546478 562029963 /nfs/dbraw/zinc/02/99/63/562029963.db2.gz BOHOELORVDMUOV-JSRKTCHMSA-N 0 0 665.618 4.811 1 30 KJEFRN CCCC(=O)O[C@@H]1[C@H](O)[C@@]2(Br)[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@]21C ZINC000029546558 562030020 /nfs/dbraw/zinc/03/00/20/562030020.db2.gz KKUUHISBAKVFCO-GHASRBHXSA-N 0 0 651.591 4.565 1 30 KJEFRN CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000029551290 562031035 /nfs/dbraw/zinc/03/10/35/562031035.db2.gz HQFUINJGHRJKJL-MUQYBZNMSA-N 0 0 682.891 4.943 1 30 KJEFRN C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C ZINC000029566509 562034543 /nfs/dbraw/zinc/03/45/43/562034543.db2.gz BRMKUTFJDGNOQQ-ABYARXGNSA-N 0 0 628.855 4.552 1 30 KJEFRN C=CCOC(=O)NCCSc1nc2ccc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)cc2s1 ZINC000033385225 562037265 /nfs/dbraw/zinc/03/72/65/562037265.db2.gz KIMIIHJXFYPBFT-QGZVFWFLSA-N 0 0 516.670 4.605 1 30 KJEFRN C=C(C)[C@H](CC[C@@]1(C)CC=C(COC(C)=O)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OC(C)=O ZINC000034110309 562038282 /nfs/dbraw/zinc/03/82/82/562038282.db2.gz RVXIDAKARLZMMV-RHJNEYDASA-N 0 0 516.631 4.978 1 30 KJEFRN C=C(C)[C@@H](CC[C@@]1(C)CC=C(COC(C)=O)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C)OC(C)=O ZINC000034110311 562038247 /nfs/dbraw/zinc/03/82/47/562038247.db2.gz RVXIDAKARLZMMV-DHLQBYSVSA-N 0 0 516.631 4.978 1 30 KJEFRN C=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O ZINC000034171944 560087707 /nfs/dbraw/zinc/08/77/07/560087707.db2.gz XBFKDCJZZMKUOR-NOYFLZAUSA-N 0 0 518.691 4.799 1 30 biogenic,in-vitro KJEFRN O=C([N-]S(=O)(=O)Cc1ccccc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 ZINC000034315439 562038684 /nfs/dbraw/zinc/03/86/84/562038684.db2.gz SHRVEEBUQYOBLS-UHFFFAOYSA-N 0 0 526.486 4.745 1 30 KJEFRN COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@@H]4C[C@@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417614 562038981 /nfs/dbraw/zinc/03/89/81/562038981.db2.gz XCVUVBPELUPMTF-VXKWHMMOSA-N 0 0 501.583 4.505 1 30 KJEFRN COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@H]4C[C@@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417615 562038944 /nfs/dbraw/zinc/03/89/44/562038944.db2.gz XCVUVBPELUPMTF-YADHBBJMSA-N 0 0 501.583 4.505 1 30 KJEFRN COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@@H]4C[C@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417616 562039010 /nfs/dbraw/zinc/03/90/10/562039010.db2.gz XCVUVBPELUPMTF-FCHUYYIVSA-N 0 0 501.583 4.505 1 30 KJEFRN COc1cc(Cn2c(CCc3ccccc3)nc3cc([C@H]4C[C@H]4C(=O)NO)ccc32)cc(OC)c1OC ZINC000034417617 562038997 /nfs/dbraw/zinc/03/89/97/562038997.db2.gz XCVUVBPELUPMTF-FGZHOGPDSA-N 0 0 501.583 4.505 1 30 KJEFRN CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(C(F)(F)F)c1 ZINC000034643985 562039589 /nfs/dbraw/zinc/03/95/89/562039589.db2.gz XFUFJFCQPIRMLW-BFXGBTGMSA-N 0 0 504.465 4.614 1 30 KJEFRN CNC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 ZINC000034644188 562039541 /nfs/dbraw/zinc/03/95/41/562039541.db2.gz BIMWWEYHEVYXDA-UHFFFAOYSA-N 0 0 516.964 4.816 1 30 KJEFRN CCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799681 562040561 /nfs/dbraw/zinc/04/05/61/562040561.db2.gz IMOUHFRGKOFIDS-UHFFFAOYSA-N 0 0 511.667 4.922 1 30 KJEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799697 562040532 /nfs/dbraw/zinc/04/05/32/562040532.db2.gz ZNGVSIRLMZATII-UHFFFAOYSA-N 0 0 511.667 4.874 1 30 KJEFRN C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000034800525 562040887 /nfs/dbraw/zinc/04/08/87/562040887.db2.gz YZQGDEKAVHJHKM-UUWRZZSWSA-N 0 0 514.577 4.639 1 30 KJEFRN C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000034800526 562040864 /nfs/dbraw/zinc/04/08/64/562040864.db2.gz YZQGDEKAVHJHKM-UMSFTDKQSA-N 0 0 514.577 4.639 1 30 KJEFRN COc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000034800527 562040830 /nfs/dbraw/zinc/04/08/30/562040830.db2.gz XWJRPWHLXZORBV-MGBGTMOVSA-N 0 0 520.581 4.666 1 30 KJEFRN COc1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OC[C@@]4(CO)CC(=C(C)C)C(=O)O4)cc3)cc2)cc1 ZINC000034800528 562040889 /nfs/dbraw/zinc/04/08/89/562040889.db2.gz XWJRPWHLXZORBV-XIFFEERXSA-N 0 0 520.581 4.666 1 30 KJEFRN O=C(CS)[C@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000034801638 562041384 /nfs/dbraw/zinc/04/13/84/562041384.db2.gz DDSRTXCZNKYQPZ-SVBPBHIXSA-N 0 0 508.728 4.939 1 30 KJEFRN O=C(CS)[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 ZINC000034801639 562041404 /nfs/dbraw/zinc/04/14/04/562041404.db2.gz DDSRTXCZNKYQPZ-SXOMAYOGSA-N 0 0 508.728 4.939 1 30 KJEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@@H](C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000034801760 562041442 /nfs/dbraw/zinc/04/14/42/562041442.db2.gz FUYGKZYSHSZHFI-RUZDIDTESA-N 0 0 595.718 4.639 1 30 KJEFRN Cc1cc(COc2ccc(S(=O)(=O)C[C@H](C=C3CCN(OC(=O)C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1 ZINC000034801761 562041440 /nfs/dbraw/zinc/04/14/40/562041440.db2.gz FUYGKZYSHSZHFI-VWLOTQADSA-N 0 0 595.718 4.639 1 30 KJEFRN [NH2+]=C(NCCCN1CCOCC1)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802648 562042097 /nfs/dbraw/zinc/04/20/97/562042097.db2.gz LWUYQFYFMBLNEN-UHFFFAOYSA-N 0 0 522.458 4.707 1 30 KJEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(F)c1 ZINC000034802680 562042100 /nfs/dbraw/zinc/04/21/00/562042100.db2.gz FZBHRCOPPUGRFO-VIFPVBQESA-N 0 0 504.893 4.870 1 30 KJEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)c(F)c1 ZINC000034802681 562042111 /nfs/dbraw/zinc/04/21/11/562042111.db2.gz FZBHRCOPPUGRFO-SECBINFHSA-N 0 0 504.893 4.870 1 30 KJEFRN N#CCn1c(=O)[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(=O)n(CC#N)c5c4)c3)Cc3c[nH]c4ccccc34)cc21 ZINC000034803866 562042670 /nfs/dbraw/zinc/04/26/70/562042670.db2.gz AJYZQOMQGGLEQZ-VWLOTQADSA-N 0 0 609.650 4.665 1 30 KJEFRN CNC(=O)CCCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 ZINC000034806467 562043591 /nfs/dbraw/zinc/04/35/91/562043591.db2.gz FPSZLYWGCRFQSC-UHFFFAOYSA-N 0 0 500.546 4.707 1 30 KJEFRN N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2[O-])cc1-c1cccc(CN2CCC[NH2+]CC2)c1 ZINC000034998889 562044329 /nfs/dbraw/zinc/04/43/29/562044329.db2.gz UFSLGMPJQPTAIP-UHFFFAOYSA-N 0 0 511.557 4.773 1 30 KJEFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccc(C#N)cc3)c3ccc(Cl)cc32)CC1 ZINC000036089442 562046924 /nfs/dbraw/zinc/04/69/24/562046924.db2.gz XPUQEVDLHMPVLH-UHFFFAOYSA-N 0 0 505.409 4.987 1 30 KJEFRN CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccc(C#N)c3)c3ccc(Cl)cc32)CC1 ZINC000036089444 562046938 /nfs/dbraw/zinc/04/69/38/562046938.db2.gz XARLOJXBQSKXEP-UHFFFAOYSA-N 0 0 505.409 4.987 1 30 KJEFRN CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(C#N)cc3)c2)n1 ZINC000036143699 562048095 /nfs/dbraw/zinc/04/80/95/562048095.db2.gz JKSQSGNWYRMGAG-VWLOTQADSA-N 0 0 517.678 4.913 1 30 KJEFRN CCCCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000036269514 562052907 /nfs/dbraw/zinc/05/29/07/562052907.db2.gz IZOVMLGFODKHHH-DNQXCXABSA-N 0 0 503.684 4.658 1 30 KJEFRN CCCCCCCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000036269517 562052938 /nfs/dbraw/zinc/05/29/38/562052938.db2.gz IZOVMLGFODKHHH-BJKOFHAPSA-N 0 0 503.684 4.658 1 30 KJEFRN CCCCCCCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000036269521 562052921 /nfs/dbraw/zinc/05/29/21/562052921.db2.gz IZOVMLGFODKHHH-RPWUZVMVSA-N 0 0 503.684 4.658 1 30 KJEFRN CCCCCCCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000036269524 562052903 /nfs/dbraw/zinc/05/29/03/562052903.db2.gz IZOVMLGFODKHHH-ZEQRLZLVSA-N 0 0 503.684 4.658 1 30 KJEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(OC)nc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286536 562054630 /nfs/dbraw/zinc/05/46/30/562054630.db2.gz CSLZAQXPMXWJDH-UHFFFAOYSA-N 0 0 541.693 4.883 1 30 KJEFRN CCCCCCCCN(C)C(=O)Cn1cc(Cc2cnc(=O)n(CC)c2)c(=O)nc1SCc1ccc(F)cc1 ZINC000036286563 562054676 /nfs/dbraw/zinc/05/46/76/562054676.db2.gz SPJIPWQWZQJJNL-UHFFFAOYSA-N 0 0 555.720 4.661 1 30 KJEFRN CS(=O)(=O)N1CCC(CN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000036351861 562059398 /nfs/dbraw/zinc/05/93/98/562059398.db2.gz OXWLVPYZQKYQFE-PFPZSTESSA-N 0 0 539.652 4.701 1 30 KJEFRN Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1 ZINC000036351987 562059497 /nfs/dbraw/zinc/05/94/97/562059497.db2.gz FQARNXJHFBTHOY-UHFFFAOYSA-N 0 0 546.668 4.545 1 30 KJEFRN Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1 ZINC000036351990 562059504 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596.728 4.786 1 30 KJEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)NCc3ccc(F)cc3)C=CC(=O)[C@@]21C ZINC000044032120 562651749 /nfs/dbraw/zinc/65/17/49/562651749.db2.gz QLKNNZBESYVSDD-OHFGAWQISA-N 0 0 591.676 4.634 1 30 KJEFRN N#CC(CCSC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000044052673 562651844 /nfs/dbraw/zinc/65/18/44/562651844.db2.gz JXOMUOFURQLQTD-UHFFFAOYSA-N 0 0 566.730 4.819 1 30 KJEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)NCc3ccc(OC)cc3)C=CC(=O)[C@@]21C ZINC000044069489 562652097 /nfs/dbraw/zinc/65/20/97/562652097.db2.gz HHPAOEZPBSWZLA-MTBWXCGFSA-N 0 0 603.712 4.504 1 30 KJEFRN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)NCc3cccc(OC)c3)C=CC(=O)[C@@]21C ZINC000044070088 562652180 /nfs/dbraw/zinc/65/21/80/562652180.db2.gz CERSHHSFQHKZER-MTBWXCGFSA-N 0 0 603.712 4.504 1 30 KJEFRN 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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4C(C)=O)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000044307676 562654065 /nfs/dbraw/zinc/65/40/65/562654065.db2.gz DWKWCVXACCMPGW-KCOSXCBVSA-N 0 0 524.610 4.763 1 30 KJEFRN CS(=O)(=O)[N-]C(=O)c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1NC1CCCCC1 ZINC000044307755 562654087 /nfs/dbraw/zinc/65/40/87/562654087.db2.gz ZLPSTDVUJLABPS-NDEPHWFRSA-N 0 0 536.698 4.623 1 30 KJEFRN COc1cccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)c1OC ZINC000044350625 562654306 /nfs/dbraw/zinc/65/43/06/562654306.db2.gz ANUHQGNRCPYKHF-JUIYCPNDSA-N 0 0 546.668 4.519 1 30 KJEFRN COc1ccc2c(c1)CO[C@@H]1[C@H]2C2=C(OC1(C)C)C(=O)C1=C(OC(C)(C)[C@@H]3COc4cc(OC)ccc4[C@H]13)C2=O ZINC000044350826 562654347 /nfs/dbraw/zinc/65/43/47/562654347.db2.gz ZZIRBQNWSLYJHC-DQVREFFXSA-N 0 0 544.600 4.756 1 30 KJEFRN CC(=O)N1c2ccccc2C(=O)/C1=C1/N=c2ccccc2=C1c1c2ccccc2[nH]c1C1=Nc2ccccc2C1=O ZINC000044350907 562654419 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C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](CCc2ccccc2)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C ZINC000044358591 562655348 /nfs/dbraw/zinc/65/53/48/562655348.db2.gz WBQWYSKGOKXFTF-OHAAWPAWSA-N 0 0 565.755 4.514 1 30 KJEFRN CC(C)(C)CC[C@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000044359873 562655536 /nfs/dbraw/zinc/65/55/36/562655536.db2.gz MVSDNTRNBHZZAB-HKBQPEDESA-N 0 0 622.769 4.934 1 30 KJEFRN COc1ccc(/C=N/n2c(CSc3nnc(-c4ccncc4)o3)nc3ccc(Br)cc3c2=O)cc1 ZINC000044387417 562656125 /nfs/dbraw/zinc/65/61/25/562656125.db2.gz GGHSYJUPBLFVNU-UVHMKAGCSA-N 0 0 549.410 4.787 1 30 KJEFRN C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C ZINC000044405498 562656722 /nfs/dbraw/zinc/65/67/22/562656722.db2.gz HULFDGRJZFOLFD-BNKKXMPWSA-N 0 0 504.664 4.907 1 30 biogenic,in-vitro KJEFRN O=C(C[C@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO ZINC000044405651 562656696 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KJEFRN N#Cc1c(-c2cccc(NC(=O)CC[NH3+])c2)cc(-c2ccc(F)cc2[O-])nc1NC(=O)c1cccs1 ZINC000049803767 562686259 /nfs/dbraw/zinc/68/62/59/562686259.db2.gz UHUXRNCBKQCCDG-UHFFFAOYSA-N 0 0 501.543 4.733 1 30 KJEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000049803788 562686253 /nfs/dbraw/zinc/68/62/53/562686253.db2.gz BMFDUDHRZNDAPC-RACXFNFHSA-N 0 0 512.687 4.730 1 30 KJEFRN C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)[C@@H]1O ZINC000049803920 562686239 /nfs/dbraw/zinc/68/62/39/562686239.db2.gz BJPMREHPIFRLGM-DQJWLYFOSA-N 0 0 725.681 4.673 1 30 in-vitro KJEFRN C=CCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1 ZINC000049804043 562686342 /nfs/dbraw/zinc/68/63/42/562686342.db2.gz VLAVONDPKDPBLN-XWTVRQILSA-N 0 0 705.852 4.930 1 30 KJEFRN CC(C)(C[NH3+])CNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 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638.768 4.553 1 30 KJEFRN CC(C)(C)CC[C@]1(NCc2ccc(C#N)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049841373 562688289 /nfs/dbraw/zinc/68/82/89/562688289.db2.gz BMOSWTYNWOCYPF-YTTGMZPUSA-N 0 0 647.779 4.806 1 30 KJEFRN C=C1C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1=O ZINC000049841391 562688292 /nfs/dbraw/zinc/68/82/92/562688292.db2.gz ZPXZSAWIJKVCLD-JARXUDBDSA-N 0 0 723.665 4.881 1 30 in-vitro KJEFRN O=[N+]([O-])/N=C1/N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1 ZINC000049841569 562688487 /nfs/dbraw/zinc/68/84/87/562688487.db2.gz BAGKOBAZPHKDPG-YSBSNMNTSA-N 0 0 649.584 4.935 1 30 KJEFRN C=C(CC[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000049844752 562688600 /nfs/dbraw/zinc/68/86/00/562688600.db2.gz IKPJJKUNGRXSOG-BBOOSNPVSA-N 0 0 686.883 4.574 1 30 KJEFRN C[NH2+]CCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/[O-])cc1Br ZINC000049850860 562688761 /nfs/dbraw/zinc/68/87/61/562688761.db2.gz QNWJAZMBGXECMI-TURZUDJPSA-N 0 0 636.179 4.703 1 30 KJEFRN C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)O[C@@]3([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C ZINC000049852126 562688773 /nfs/dbraw/zinc/68/87/73/562688773.db2.gz ZVYBIARXHLUXGT-IVADFWPZSA-N 0 0 622.711 4.536 1 30 KJEFRN CC(C)(C)OC[C@H]1O[C@@H](O[C@@H]2OC(=O)C=C3C(=O)C=C(COC(=O)C(C)(C)C)[C@H]32)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C ZINC000049853522 562688930 /nfs/dbraw/zinc/68/89/30/562688930.db2.gz KZSUPAPTSDMCHR-GPFOGZJUSA-N 0 0 750.879 4.941 1 30 KJEFRN Cc1cccc(NC(=O)NCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)c1 ZINC000049867256 562689397 /nfs/dbraw/zinc/68/93/97/562689397.db2.gz LNHHXSUFNSUIMO-VZTBDOQQSA-N 0 0 542.684 4.553 1 30 KJEFRN C=C[C@@]1(C)CC[C@]2(C)[C@H]3CCC[C@](C)(CO[C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4O)C3=CC[C@H]2C1 ZINC000049867674 562689599 /nfs/dbraw/zinc/68/95/99/562689599.db2.gz FSWRRPDHNDWYDW-VIABFYSESA-N 0 0 504.664 4.719 1 30 KJEFRN COc1ccc(OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N(C)Cc4ccccc4)O3)nn2)cc1 ZINC000049867800 562689658 /nfs/dbraw/zinc/68/96/58/562689658.db2.gz ZQRGGNPHKWDKMG-CKBJTTGDSA-N 0 0 516.642 4.511 1 30 KJEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOC(=O)OCc2ccccc2)nn1 ZINC000049872066 562689761 /nfs/dbraw/zinc/68/97/61/562689761.db2.gz XLXBOJREWSLWMY-VZTBDOQQSA-N 0 0 544.652 4.776 1 30 KJEFRN C=CC[C@@]12C[C@@H](C(=O)OC)N3[C@@H]1N(c1ccc(Br)cc12)C(=N)[C@]3(Cc1ccccc1)N1CCCC1 ZINC000049872180 562689834 /nfs/dbraw/zinc/68/98/34/562689834.db2.gz ALNAOADOKGULHW-QWMXJGQVSA-N 0 0 535.486 4.682 1 30 KJEFRN CCCCCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000049872212 562689858 /nfs/dbraw/zinc/68/98/58/562689858.db2.gz HTLLIACJEBYPRK-QHCPKHFHSA-N 0 0 514.646 4.622 1 30 KJEFRN CC(=O)O[C@H]1[C@H](C)C[C@]2(O)C(=O)/C(C)=C/CC(C)(C)[C@H](OC(C)=O)C[C@@H](OC(=O)c3ccccc3)/C(C)=C/[C@@H]12 ZINC000049872434 562690011 /nfs/dbraw/zinc/69/00/11/562690011.db2.gz UAKCWZDVHJZVRU-CJSPNJQUSA-N 0 0 540.653 4.744 1 30 KJEFRN O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000049878094 562690393 /nfs/dbraw/zinc/69/03/93/562690393.db2.gz JOORKYOCCQYLAN-UHFFFAOYSA-N 0 0 534.400 4.776 1 30 KJEFRN N#Cc1c(F)c(F)c(-n2cc(C(=O)NCc3ccc(F)cc3)c(=O)c3cc(F)c(F)c(F)c32)c(F)c1F ZINC000049881478 562690879 /nfs/dbraw/zinc/69/08/79/562690879.db2.gz XPYZEKFFOCHGLU-UHFFFAOYSA-N 0 0 523.339 4.905 1 30 KJEFRN Cc1ccc(C[C@@H](C=O)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1 ZINC000049881662 562691024 /nfs/dbraw/zinc/69/10/24/562691024.db2.gz KVQJNOBMTHRCRR-SMCANUKXSA-N 0 0 520.629 4.842 1 30 KJEFRN N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCOCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000049881735 562691117 /nfs/dbraw/zinc/69/11/17/562691117.db2.gz VEFVJPRFCRDBMD-UHFFFAOYSA-N 0 0 541.418 4.832 1 30 KJEFRN CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)C(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000049888789 562691444 /nfs/dbraw/zinc/69/14/44/562691444.db2.gz VAIYGYMQYFLHTM-SKTVXCILSA-N 0 0 632.835 4.724 1 30 KJEFRN C=C(C)[C@@]12O[C@@]3(/C=C/CCCCCCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O ZINC000049888830 562691506 /nfs/dbraw/zinc/69/15/06/562691506.db2.gz MDZJGGUQWHZDTA-UELJRACISA-N 0 0 672.856 4.975 1 30 KJEFRN CCCCCCCCn1cc(C(=O)NCCCCCCCCNC(=O)c2cn(CCCCCCCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000049888900 562691573 /nfs/dbraw/zinc/69/15/73/562691573.db2.gz PTANZCOJWPLIQY-UHFFFAOYSA-N 0 0 644.858 4.608 1 30 KJEFRN CC(C)(C)CC[C@]1(NCc2ccccc2N)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049888991 562691671 /nfs/dbraw/zinc/69/16/71/562691671.db2.gz REKZJYFXLRBBJC-HKBQPEDESA-N 0 0 637.784 4.516 1 30 KJEFRN COc1cccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)c1 ZINC000049889265 562691950 /nfs/dbraw/zinc/69/19/50/562691950.db2.gz BWBRRJGLAOHIOF-JGCGQSQUSA-N 0 0 652.795 4.943 1 30 KJEFRN C=C1[C@@H](OC(=O)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C ZINC000049889355 562692052 /nfs/dbraw/zinc/69/20/52/562692052.db2.gz HTDMMTFGWKAEPQ-SMRDCPINSA-N 0 0 580.674 4.615 1 30 KJEFRN CCN(CC)c1ccc2cc(NC(=O)OCCCCCCCCCCCC(=O)[C@]34O[C@H]3[C@@](C)(O)NC4=O)c(=O)oc2c1 ZINC000049889381 562692024 /nfs/dbraw/zinc/69/20/24/562692024.db2.gz SBRUQEGPMMOBLB-XTHXZNCLSA-N 0 0 585.698 4.634 1 30 KJEFRN CCN(CC)c1ccc2cc(NC(=O)OCCCCCCCCCCCC(=O)[C@]34O[C@H]3[C@](C)(O)NC4=O)c(=O)oc2c1 ZINC000049889382 562692036 /nfs/dbraw/zinc/69/20/36/562692036.db2.gz SBRUQEGPMMOBLB-NAYUSWPISA-N 0 0 585.698 4.634 1 30 KJEFRN CC(C)(C)CC[C@]1(NC(=O)c2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049889432 562692099 /nfs/dbraw/zinc/69/20/99/562692099.db2.gz WTXDDCYIGSREPV-HKBQPEDESA-N 0 0 636.752 4.574 1 30 KJEFRN CC(C)(C)CC[C@@]1(NC(=O)c2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000049889433 562692115 /nfs/dbraw/zinc/69/21/15/562692115.db2.gz WTXDDCYIGSREPV-WJOKGBTCSA-N 0 0 636.752 4.574 1 30 KJEFRN COc1ccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)cc1 ZINC000049889503 562692168 /nfs/dbraw/zinc/69/21/68/562692168.db2.gz SACSOSGPCYUIAD-YTTGMZPUSA-N 0 0 652.795 4.943 1 30 KJEFRN C=C(CC[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000049898277 562692368 /nfs/dbraw/zinc/69/23/68/562692368.db2.gz RSBAXXTZWHYISF-BBOOSNPVSA-N 0 0 688.899 4.798 1 30 KJEFRN CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](N)C(F)(F)F)c2)c(F)c1 ZINC000049898296 562692400 /nfs/dbraw/zinc/69/24/00/562692400.db2.gz 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C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(CCCCCCC[C@H](C)[C@@H]6[C@@H]3[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]6C)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000049898738 562692785 /nfs/dbraw/zinc/69/27/85/562692785.db2.gz IAPHKDDUYAWCMB-VZPBAUDKSA-N 0 0 638.798 4.519 1 30 KJEFRN CC1=C[C@@H]2CC[C@@H](O)[C@H](C)[C@@H]2[C@@H](C(=O)C2C(=O)NC(=O)C2O)[C@@H]1C[C@H]1O[C@@]2(CC[C@H](C)[C@@H](c3cc(O)cc(O)c3)O2)[C@@H](C)C[C@@H]1C ZINC000049898902 562693028 /nfs/dbraw/zinc/69/30/28/562693028.db2.gz OHMKWDIELVZLAZ-MFKHBTMNSA-N 0 0 639.786 4.778 1 30 KJEFRN C=C(C)[C@H](Cc1c(OC(C)=O)c(Cc2c(OC)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O)OC(C)=O ZINC000049899558 562693235 /nfs/dbraw/zinc/69/32/35/562693235.db2.gz KCWUIIFHMXCXMG-NDEPHWFRSA-N 0 0 712.701 4.676 1 30 KJEFRN COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@@H](O)[C@@]2(C)C=O ZINC000049899611 562693284 /nfs/dbraw/zinc/69/32/84/562693284.db2.gz 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ZINC000049938514 562695356 /nfs/dbraw/zinc/69/53/56/562695356.db2.gz BSDZFTJWNPWDIZ-VWLOTQADSA-N 0 0 659.777 4.792 1 30 KJEFRN CCCCCCCCNC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000049938515 562695354 /nfs/dbraw/zinc/69/53/54/562695354.db2.gz BSDZFTJWNPWDIZ-RUZDIDTESA-N 0 0 659.777 4.792 1 30 KJEFRN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049946840 562695644 /nfs/dbraw/zinc/69/56/44/562695644.db2.gz FOMHDOVMNXLOCJ-XJUPONHNSA-N 0 0 604.869 4.821 1 30 KJEFRN Clc1cccc(C23NC(=Nc4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(=Nc2nc4ccccc4[nH]2)N3)c1 ZINC000051065577 562695865 /nfs/dbraw/zinc/69/58/65/562695865.db2.gz IOPGGYVGILHEKV-UHFFFAOYSA-N 0 0 559.037 4.859 1 30 KJEFRN C[NH+]1CCN(Cc2cccc(-c3cc(-c4ccc(F)cc4[O-])nc(NC(=O)c4ccco4)c3C#N)c2)CC1 ZINC000053243142 562696792 /nfs/dbraw/zinc/69/67/92/562696792.db2.gz XMWFUPCFCYHRKO-UHFFFAOYSA-N 0 0 511.557 4.725 1 30 KJEFRN C[NH+](C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053243694 562696837 /nfs/dbraw/zinc/69/68/37/562696837.db2.gz LBPMMAIPWFPAEJ-UHFFFAOYSA-N 0 0 513.529 4.867 1 30 KJEFRN CC(C)(C)CC[C@@]1(NCc2ccccc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000053275914 562697036 /nfs/dbraw/zinc/69/70/36/562697036.db2.gz MVSDNTRNBHZZAB-WJOKGBTCSA-N 0 0 622.769 4.934 1 30 KJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1Br ZINC000053293932 562697195 /nfs/dbraw/zinc/69/71/95/562697195.db2.gz NPPGPCZJIKXPNW-UHFFFAOYSA-N 0 0 570.513 5.000 1 30 KJEFRN N#Cc1c(NC(=O)c2ccco2)nc(-c2ccc(F)cc2[O-])cc1-c1cccc(NC(=O)[C@H]2CCC[NH2+]2)c1 ZINC000053294007 562697193 /nfs/dbraw/zinc/69/71/93/562697193.db2.gz AQCSYEQEMDPBSA-JOCHJYFZSA-N 0 0 511.513 4.668 1 30 KJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br ZINC000053296269 562697399 /nfs/dbraw/zinc/69/73/99/562697399.db2.gz FSWQPMBPANILIX-UHFFFAOYSA-N 0 0 605.946 4.897 1 30 KJEFRN C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1)C(F)(F)F ZINC000053313343 562697635 /nfs/dbraw/zinc/69/76/35/562697635.db2.gz WVYSNOLVBZRZDR-ZDUSSCGKSA-N 0 0 542.473 4.540 1 30 KJEFRN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@H](CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000056861393 562697817 /nfs/dbraw/zinc/69/78/17/562697817.db2.gz UKQJPLUKKMJSIY-WVNXAOKXSA-N 0 0 608.852 4.644 1 30 KJEFRN C=C(C)[C@@H]1CC[C@]2(C(=O)NC(CO)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058468464 562697927 /nfs/dbraw/zinc/69/79/27/562697927.db2.gz BWPLRRYEEZTDFF-UFGSGKRMSA-N 0 0 559.832 4.837 1 30 KJEFRN COc1cccc(CN[C@@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)c1 ZINC000058469663 562697976 /nfs/dbraw/zinc/69/79/76/562697976.db2.gz BWBRRJGLAOHIOF-YTTGMZPUSA-N 0 0 652.795 4.943 1 30 KJEFRN CC1(C)Oc2ccc(S(=O)(=O)N3CCC[C@@H]4CCCC[C@H]43)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000058497706 562698277 /nfs/dbraw/zinc/69/82/77/562698277.db2.gz KDYMNODHGGHMKO-LHVBDCGNSA-N 0 0 572.131 4.795 1 30 KJEFRN COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000058506449 562698354 /nfs/dbraw/zinc/69/83/54/562698354.db2.gz STFRCMLOPNSUSE-UHFFFAOYSA-N 0 0 515.610 4.550 1 30 KJEFRN COc1cccc(CN[C@@]2(CCC(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)c1 ZINC000058523294 562698605 /nfs/dbraw/zinc/69/86/05/562698605.db2.gz MMLGHOYQZXYSBM-HKBQPEDESA-N 0 0 638.768 4.553 1 30 KJEFRN COc1ccccc1CN[C@]1(CCC(C)(C)C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000058523298 562698530 /nfs/dbraw/zinc/69/85/30/562698530.db2.gz HUVMQUQCQLJDHG-JGCGQSQUSA-N 0 0 652.795 4.943 1 30 KJEFRN Cc1cccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)n1 ZINC000058553915 562699196 /nfs/dbraw/zinc/69/91/96/562699196.db2.gz RDXLMOAVJVQNLE-WJOKGBTCSA-N 0 0 637.784 4.638 1 30 KJEFRN COc1ccc(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)cc1 ZINC000058553989 562699218 /nfs/dbraw/zinc/69/92/18/562699218.db2.gz SACSOSGPCYUIAD-JGCGQSQUSA-N 0 0 652.795 4.943 1 30 KJEFRN CC(C)(C)CC[C@@]1(NCc2ccc(O)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000058554005 562699202 /nfs/dbraw/zinc/69/92/02/562699202.db2.gz XEQJFLSDEAAARU-WJOKGBTCSA-N 0 0 638.768 4.640 1 30 KJEFRN CC[C@H](C)C(=O)O[C@@H]1[C@H]2C(=O)[C@](C)(C3=CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@H]24)[C@@H](CC(=O)OC)C1(C)C ZINC000058554430 562699248 /nfs/dbraw/zinc/69/92/48/562699248.db2.gz TVTLDMQYMFTWRY-TXNGXKFKSA-N 0 0 568.663 4.740 1 30 KJEFRN CC(C)(C)CC[C@@]1(NCc2ccccc2N)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000058557631 562699322 /nfs/dbraw/zinc/69/93/22/562699322.db2.gz REKZJYFXLRBBJC-WJOKGBTCSA-N 0 0 637.784 4.516 1 30 KJEFRN COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)c2)cc(OC)c1OC ZINC000058563878 562699437 /nfs/dbraw/zinc/69/94/37/562699437.db2.gz ROYJLAPNOPZWGK-ZHACJKMWSA-N 0 0 546.576 4.780 1 30 KJEFRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1c3c(ccc4c(=O)cc(CC#N)oc43)OC(C)(C)[C@@H]1OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)OC2=O ZINC000058582290 562699893 /nfs/dbraw/zinc/69/98/93/562699893.db2.gz MMENRDGSBGIYBP-CTAQNPQRSA-N 0 0 661.704 4.770 1 30 KJEFRN Cc1c(C#N)oc2c(ccc3c2[C@@H](OC(=O)[C@@]24CC[C@@](C)(C(=O)O2)C4(C)C)[C@@H](OC(=O)[C@@]24CC[C@@](C)(C(=O)O2)C4(C)C)C(C)(C)O3)c1=O ZINC000058582292 562699916 /nfs/dbraw/zinc/69/99/16/562699916.db2.gz HQJIPHHCJPOOEF-CTAQNPQRSA-N 0 0 661.704 4.884 1 30 KJEFRN COc1c(N2CCC[C@@H]([N@H+](C)CCN3c4ccccc4C(=NNc4ccccc4)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058583897 562700183 /nfs/dbraw/zinc/70/01/83/562700183.db2.gz MUMJPALHSODHBD-BFIVGMOSSA-N 0 0 634.737 4.807 1 30 KJEFRN CCOC(=O)N1c2ccccc2[C@@H](S(=O)(=O)c2ccccc2)[C@H](O)[C@@H]1C#Cc1ccccc1C#CCS(=O)(=O)c1ccccc1 ZINC000058583981 562700226 /nfs/dbraw/zinc/70/02/26/562700226.db2.gz RQZOOHMVEKBEOE-LBFZIJHGSA-N 0 0 639.751 4.785 1 30 KJEFRN C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2cccc(OC)c2)CC1 ZINC000058590557 562700307 /nfs/dbraw/zinc/70/03/07/562700307.db2.gz ZBGSMTBXIWTIOV-GVYVVWIYSA-N 0 0 620.747 4.729 1 30 KJEFRN COc1c(N2CCC[C@H]([N@H+](C)CCN3C(=O)C(=NNc4ccccc4)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000058598721 562700741 /nfs/dbraw/zinc/70/07/41/562700741.db2.gz DQWGMGZRNHQANW-ARSIAVLZSA-N 0 0 652.727 4.946 1 30 KJEFRN COc1ccc(OC)c(CN[C@]2(CCC(C)(C)C)c3ccccc3C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C2=O)c1 ZINC000058600358 562700840 /nfs/dbraw/zinc/70/08/40/562700840.db2.gz YROYNHJTLPKVQN-MGBGTMOVSA-N 0 0 682.821 4.951 1 30 KJEFRN CC(C)(C)CC[C@@]1(NCc2ccc(C#N)cc2)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000058604821 562700956 /nfs/dbraw/zinc/70/09/56/562700956.db2.gz BMOSWTYNWOCYPF-JGCGQSQUSA-N 0 0 647.779 4.806 1 30 KJEFRN CCCCCCCCCCn1c(-c2ccc(OS(N)(=O)=O)cc2)cc2ccc(OS(N)(=O)=O)cc21 ZINC000058649624 562701291 /nfs/dbraw/zinc/70/12/91/562701291.db2.gz MXTDPQJZUVFANV-UHFFFAOYSA-N 0 0 523.677 4.614 1 30 in-vitro KJEFRN N#CC1(c2ccccc2)CCN(c2nc(NCCCN3CCCC3=O)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)CC1 ZINC000058655586 562701359 /nfs/dbraw/zinc/70/13/59/562701359.db2.gz VDRSFSFACICAMC-AZGAKELHSA-N 0 0 542.732 4.517 1 30 KJEFRN CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000059096959 562701722 /nfs/dbraw/zinc/70/17/22/562701722.db2.gz FGGHUBJAMFXTAO-YQASLYCHSA-N 0 0 529.029 4.994 1 30 KJEFRN Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)c1=O ZINC000059185061 562701785 /nfs/dbraw/zinc/70/17/85/562701785.db2.gz ZXRQSUPNXDUIPA-GDLZYMKVSA-N 0 0 607.740 4.700 1 30 KJEFRN Cn1cc(-c2ccc(C#N)c(NC(=O)c3cc4c(s3)CCCC4)c2)nc(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)c1=O ZINC000059185062 562701828 /nfs/dbraw/zinc/70/18/28/562701828.db2.gz ZXRQSUPNXDUIPA-LJAQVGFWSA-N 0 0 607.740 4.700 1 30 KJEFRN O=C([N-]S(=O)(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1 ZINC000059533504 562702045 /nfs/dbraw/zinc/70/20/45/562702045.db2.gz SDPQHMHFTWVGGO-UHFFFAOYSA-N 0 0 512.459 4.551 1 30 KJEFRN Cc1c(Cl)ccc(OC2CC[NH+](C3CCN(S(=O)(=O)[N-]C(=O)c4ccccc4)CC3)CC2)c1Cl ZINC000059533520 562702051 /nfs/dbraw/zinc/70/20/51/562702051.db2.gz DJGWTFPDOGEBKS-UHFFFAOYSA-N 0 0 526.486 4.859 1 30 KJEFRN CC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1 ZINC000059778207 562702275 /nfs/dbraw/zinc/70/22/75/562702275.db2.gz LZKSSKWSKNLYAF-XZOQPEGZSA-N 0 0 575.525 4.899 1 30 KJEFRN COC1=C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](OC(C)=O)[C@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O ZINC000060126098 562702569 /nfs/dbraw/zinc/70/25/69/562702569.db2.gz ZLZLUUIWFWMDAO-AKOQREMVSA-N 0 0 612.760 4.849 1 30 KJEFRN CC[C@@H](C)C(=O)O[C@@H]1[C@H]2C(=O)[C@](C)(C3=CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@H]24)[C@@H](CC(=O)OC)C1(C)C ZINC000064321323 562704769 /nfs/dbraw/zinc/70/47/69/562704769.db2.gz TVTLDMQYMFTWRY-RSFXKZLESA-N 0 0 568.663 4.740 1 30 KJEFRN COc1c(N2CCC[C@H]([N@H+](C)CCN3c4ccccc4C(=NNc4ccccc4)C3=O)C2)ccc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000064373344 562704839 /nfs/dbraw/zinc/70/48/39/562704839.db2.gz MUMJPALHSODHBD-OZTTXDQCSA-N 0 0 634.737 4.807 1 30 KJEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064417171 562705127 /nfs/dbraw/zinc/70/51/27/562705127.db2.gz MWLQXCNQYZZYIY-SNUWEPMUSA-N 0 0 542.652 4.852 1 30 KJEFRN CCCCCCCCCCCCOc1cccc(C(=O)C2=C(C(N)=O)CN(CC(=O)OCCCO)C=C2)c1 ZINC000064437014 562705247 /nfs/dbraw/zinc/70/52/47/562705247.db2.gz MKZDNPCRFOFAOW-AREMUKBSSA-N 0 0 528.690 4.909 1 30 KJEFRN CCCCCCCCCCCCOc1cccc(C(=O)C2=C(C(N)=O)CN(CC(=O)OCCCO)C=C2)c1 ZINC000064437015 562705258 /nfs/dbraw/zinc/70/52/58/562705258.db2.gz MKZDNPCRFOFAOW-SANMLTNESA-N 0 0 528.690 4.909 1 30 KJEFRN CS(=O)(=O)N1CCC(CN(C(=O)Nc2cccc(F)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CC1 ZINC000064437276 562705266 /nfs/dbraw/zinc/70/52/66/562705266.db2.gz QMNSATAKKLFUPO-PAUTXSKSSA-N 0 0 524.662 4.713 1 30 KJEFRN O=C(/C(=C\c1c(O)cc(O)cc1O)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000064479804 562705882 /nfs/dbraw/zinc/70/58/82/562705882.db2.gz KORBOLVYTCWGGT-RGVLZGJSSA-N 0 0 509.761 4.917 1 30 KJEFRN CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)NCCO)C[C@@H]1c1ccc(F)cc1 ZINC000064526939 562706757 /nfs/dbraw/zinc/70/67/57/562706757.db2.gz PIHZJNQJQFTRFE-RTWAWAEBSA-N 0 0 563.514 4.769 1 30 KJEFRN O=C(/C(=C\c1ccc(F)c([N+](=O)[O-])c1)SCc1ccc(F)cc1)c1ccc(C(=O)N2CCN(CCO)CC2)cc1 ZINC000064532112 562707395 /nfs/dbraw/zinc/70/73/95/562707395.db2.gz NJIYAJRNLNJIGY-OVVQPSECSA-N 0 0 567.614 4.780 1 30 KJEFRN Cc1ccc(CS(=O)(=O)/C(=C/c2ccc(S(C)(=O)=O)cc2)C(=O)c2ccc(Br)cc2)cc1 ZINC000064532284 562707461 /nfs/dbraw/zinc/70/74/61/562707461.db2.gz XIJIXZKMNVTOGX-HZHRSRAPSA-N 0 0 533.465 5.000 1 30 KJEFRN O=C(/C(=C\c1c(O)cc(O)cc1O)S(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1 ZINC000064532312 562707437 /nfs/dbraw/zinc/70/74/37/562707437.db2.gz RKWSLFBSUOEFAI-RGVLZGJSSA-N 0 0 509.761 4.917 1 30 KJEFRN Cc1cc(C#N)cc(Cl)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000064540274 562707716 /nfs/dbraw/zinc/70/77/16/562707716.db2.gz USURLDWGSGIIKO-UHFFFAOYSA-N 0 0 540.853 4.996 1 30 KJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccccc3C(N)=O)CC2)ncc1Br ZINC000064540420 562707711 /nfs/dbraw/zinc/70/77/11/562707711.db2.gz AFIJXYCMAIKLGY-UHFFFAOYSA-N 0 0 521.419 4.700 1 30 KJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000064540442 562707737 /nfs/dbraw/zinc/70/77/37/562707737.db2.gz LOYHBPLQFXFEPV-UHFFFAOYSA-N 0 0 521.419 4.700 1 30 KJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C(F)(F)F ZINC000064540848 562707779 /nfs/dbraw/zinc/70/77/79/562707779.db2.gz DJTPMKUBCLTTCX-UHFFFAOYSA-N 0 0 510.520 4.956 1 30 KJEFRN Cc1cc(C#N)cc(F)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br ZINC000064548633 562707902 /nfs/dbraw/zinc/70/79/02/562707902.db2.gz DCRLONDGVUVHIO-UHFFFAOYSA-N 0 0 525.382 4.530 1 30 KJEFRN CC(C)(C#N)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1 ZINC000064548704 562707891 /nfs/dbraw/zinc/70/78/91/562707891.db2.gz OEFUXFGUSUQBHB-UHFFFAOYSA-N 0 0 537.590 4.877 1 30 KJEFRN CCCCCCCCCC(=O)OCOC(=O)c1cn2c3c(cc(F)c(N4CCN(C)CC4)c3OC[C@@H]2C)c1=O ZINC000064549618 562708101 /nfs/dbraw/zinc/70/81/01/562708101.db2.gz DAMRFXIRQHSRIB-FQEVSTJZSA-N 0 0 545.652 4.644 1 30 KJEFRN CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)C3CC3)C(F)(F)F)cc2)cc1 ZINC000064549922 562708158 /nfs/dbraw/zinc/70/81/58/562708158.db2.gz JLZPHDGPTVJCOI-URORMMCBSA-N 0 0 555.622 4.980 1 30 KJEFRN CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2ccccc2Cc2ccccc2)cc1 ZINC000064559059 562708286 /nfs/dbraw/zinc/70/82/86/562708286.db2.gz POLMYRIXZPZBOR-MHZLTWQESA-N 0 0 516.642 4.536 1 30 KJEFRN O=C(/C=C/c1cccc(Br)c1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc21 ZINC000064560057 562708509 /nfs/dbraw/zinc/70/85/09/562708509.db2.gz BBNDECCFRHNZGC-FRFYRWIFSA-N 0 0 539.430 4.590 1 30 KJEFRN CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1 ZINC000064564741 562708633 /nfs/dbraw/zinc/70/86/33/562708633.db2.gz PLNCBERXTZFKGL-ONEGZZNKSA-N 0 0 567.000 4.887 1 30 KJEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc[nH]c(=S)c1[C@H]2c1ccc(Cl)cc1 ZINC000064564883 562708632 /nfs/dbraw/zinc/70/86/32/562708632.db2.gz KUPCXEVJYSWJQF-FQEVSTJZSA-N 0 0 527.071 4.993 1 30 KJEFRN CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1nc[nH]c(=S)c1[C@@H]2c1ccc(Cl)cc1 ZINC000064564884 562708640 /nfs/dbraw/zinc/70/86/40/562708640.db2.gz KUPCXEVJYSWJQF-HXUWFJFHSA-N 0 0 527.071 4.993 1 30 KJEFRN CCCCCCCCCCNC(=O)c1cn2c3c(cc(F)c(N4CCN(C)CC4)c3OC[C@@H]2C)c1=O ZINC000064573615 562708717 /nfs/dbraw/zinc/70/87/17/562708717.db2.gz FXFDWEGSAUHBCG-FQEVSTJZSA-N 0 0 500.659 4.716 1 30 KJEFRN Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc21 ZINC000066066417 562709372 /nfs/dbraw/zinc/70/93/72/562709372.db2.gz WXYZREDHIRRZOA-UHFFFAOYSA-N 0 0 520.515 4.849 1 30 KJEFRN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=N/OCCCN1CCOCC1 ZINC000066074951 562709967 /nfs/dbraw/zinc/70/99/67/562709967.db2.gz PUPXFZQHXRUOTN-WCMJOSRZSA-N 0 0 514.001 4.973 1 30 KJEFRN CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C ZINC000066076776 562710164 /nfs/dbraw/zinc/71/01/64/562710164.db2.gz SPXLMCLFJVTLIB-OSQINFKHSA-N 0 0 548.856 4.751 1 30 KJEFRN CCCCCCCSc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O ZINC000066077415 562710286 /nfs/dbraw/zinc/71/02/86/562710286.db2.gz TVJCKLPNTDOZMX-UHFFFAOYSA-N 0 0 540.755 4.947 1 30 KJEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)F)C(=O)NC1(C#N)CC1 ZINC000066097342 562710762 /nfs/dbraw/zinc/71/07/62/562710762.db2.gz WVPDGVPLBGRYFJ-VXKWHMMOSA-N 0 0 530.566 4.585 1 30 KJEFRN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 ZINC000066097344 562710749 /nfs/dbraw/zinc/71/07/49/562710749.db2.gz GUQPZMYMHSYLEF-VXKWHMMOSA-N 0 0 548.556 4.882 1 30 KJEFRN CC(C)N1C(=O)C(=O)N=C1NC(=NCCCCCCNC(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000066098428 562710928 /nfs/dbraw/zinc/71/09/28/562710928.db2.gz ACZSHGSHTPGIOM-UHFFFAOYSA-N 0 0 541.480 4.569 1 30 KJEFRN NS(=O)(=O)c1ccc(N2c3nc(C4CC4)[nH]c(=O)c3[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)cc1 ZINC000066099785 562711131 /nfs/dbraw/zinc/71/11/31/562711131.db2.gz KQCWARIPSPXIHT-OAQYLSRUSA-N 0 0 557.459 4.892 1 30 KJEFRN NS(=O)(=O)c1ccc(N2c3nc(C4CC4)[nH]c(=O)c3[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)cc1 ZINC000066099786 562711177 /nfs/dbraw/zinc/71/11/77/562711177.db2.gz KQCWARIPSPXIHT-NRFANRHFSA-N 0 0 557.459 4.892 1 30 KJEFRN CCOC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(-c4nc5cc(C#N)cc(C)c5o4)cc3)CC2)cc1 ZINC000066101025 562711348 /nfs/dbraw/zinc/71/13/48/562711348.db2.gz PKQUGTKFTGGHAL-UHFFFAOYSA-N 0 0 523.593 4.612 1 30 KJEFRN Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1 ZINC000066103734 562711622 /nfs/dbraw/zinc/71/16/22/562711622.db2.gz NODMPMUNDGEIIZ-UHFFFAOYSA-N 0 0 525.535 4.898 1 30 KJEFRN Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1 ZINC000066103736 562711631 /nfs/dbraw/zinc/71/16/31/562711631.db2.gz JBNRHFUPAQZVOZ-UHFFFAOYSA-N 0 0 525.535 4.898 1 30 KJEFRN CC1(C)CC(=O)C2=C(C1)Nc1nc(NN=Cc3ccc(Cl)cc3)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066111755 562711847 /nfs/dbraw/zinc/71/18/47/562711847.db2.gz ZHSVSGJQHMACKT-KKTQFJDNSA-N 0 0 518.961 4.978 1 30 KJEFRN CC1(C)CC(=O)C2=C(C1)Nc1nc(NN=Cc3ccc(Cl)cc3)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000066111756 562711864 /nfs/dbraw/zinc/71/18/64/562711864.db2.gz ZHSVSGJQHMACKT-GJSAATIWSA-N 0 0 518.961 4.978 1 30 KJEFRN CCC(=O)N(CCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066113902 562712291 /nfs/dbraw/zinc/71/22/91/562712291.db2.gz IWBWUWFMYOMSQK-UHFFFAOYSA-N 0 0 545.725 4.542 1 30 KJEFRN CCC(=O)N(CCCNC(=NC(=O)OC(C)(C)C)[N-]C(=O)OC(C)(C)C)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066114231 562712325 /nfs/dbraw/zinc/71/23/25/562712325.db2.gz AAKSRQWMQIJJLY-UHFFFAOYSA-N 0 0 559.752 4.932 1 30 KJEFRN COc1cc2c(cc1OC)[C@H]1O[C@@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CCC2 ZINC000066124344 562712686 /nfs/dbraw/zinc/71/26/86/562712686.db2.gz XPDHYTWGFHEXSX-UHSQPCAPSA-N 0 0 503.551 4.518 1 30 KJEFRN Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#C/C=N/OCCN1CCOCC1 ZINC000066136631 562713259 /nfs/dbraw/zinc/71/32/59/562713259.db2.gz DBDJGLFOLVMUOF-QILCKVHPSA-N 0 0 523.996 4.586 1 30 KJEFRN COc1cc2c(cc1OC)[C@H]1O[C@@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)c1ccccc1C2=O ZINC000066139579 562713493 /nfs/dbraw/zinc/71/34/93/562713493.db2.gz UERFQLWFZWAVSP-CYTLCNBWSA-N 0 0 565.578 4.844 1 30 KJEFRN Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3)oc21 ZINC000066251548 562714504 /nfs/dbraw/zinc/71/45/04/562714504.db2.gz PRCFJLMFSAOTLP-UHFFFAOYSA-N 0 0 544.633 4.624 1 30 KJEFRN CCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)c1nc(-c2cc(OC)ccc2O)oc1C)C(C)(C)C(=O)N[C@H]1CCCCN(O)C1=O ZINC000067957786 562715613 /nfs/dbraw/zinc/71/56/13/562715613.db2.gz OAZPHWSNISPLNR-LXQNXJGFSA-N 0 0 745.871 4.666 1 30 KJEFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000068150014 562715788 /nfs/dbraw/zinc/71/57/88/562715788.db2.gz HBSJDWOXHMSOQS-ZRPSWOMSSA-N 0 0 670.715 4.921 1 30 KJEFRN NC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc(NC(=O)OCc3ccccc3)c2)[nH]1 ZINC000068202742 562716007 /nfs/dbraw/zinc/71/60/07/562716007.db2.gz QKAMPUJKQYEXRD-UHFFFAOYSA-N 0 0 568.590 4.859 1 30 KJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N3CCOCC3)nc21 ZINC000068245927 562716156 /nfs/dbraw/zinc/71/61/56/562716156.db2.gz AWWVVXHFTMNPRD-UHFFFAOYSA-N 0 0 507.598 4.967 1 30 KJEFRN N#CC1CCN(C(=O)N2C[C@@H](NC(=O)c3ccccc3)C[C@@H](c3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000068246382 562716134 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/nfs/dbraw/zinc/79/30/87/562793087.db2.gz PVMYESAYOVCSEA-NDEPHWFRSA-N 0 0 502.567 4.558 1 30 KJEFRN N#Cc1c(C(=O)NC2CC2)cc(C2CC2)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000096271593 562793837 /nfs/dbraw/zinc/79/38/37/562793837.db2.gz XOCDZALEQOCVLW-UHFFFAOYSA-N 0 0 508.987 4.969 1 30 KJEFRN CN1C(=O)[C@@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc21 ZINC000096272655 562794178 /nfs/dbraw/zinc/79/41/78/562794178.db2.gz YUWWKWVVBFASIG-CQSZACIVSA-N 0 0 502.394 4.525 1 30 KJEFRN CN1C(=O)[C@H](CC(F)(F)F)N(CCC(F)(F)F)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc21 ZINC000096272656 562794174 /nfs/dbraw/zinc/79/41/74/562794174.db2.gz YUWWKWVVBFASIG-AWEZNQCLSA-N 0 0 502.394 4.525 1 30 KJEFRN C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2 ZINC000096284102 562795062 /nfs/dbraw/zinc/79/50/62/562795062.db2.gz FTPRWOQWHYHBOA-HEMDJKHQSA-N 0 0 707.798 4.840 1 30 KJEFRN CN1C[C@@](C)(c2cc(F)cc(F)c2)N(CC#Cc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C12CCCC2 ZINC000096284515 562795113 /nfs/dbraw/zinc/79/51/13/562795113.db2.gz LHTVKUPHWMLAGO-JHOUSYSJSA-N 0 0 566.652 4.702 1 30 KJEFRN Cc1cc(-c2cn(CC(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c(-c3ccc(F)cc3)n2)ccc1F ZINC000096284545 562795183 /nfs/dbraw/zinc/79/51/83/562795183.db2.gz NUMMYIGLOVCXMU-UHFFFAOYSA-N 0 0 511.532 4.551 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3[nH]c(N)[nH+]c3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284569 562795165 /nfs/dbraw/zinc/79/51/65/562795165.db2.gz YAANCDZKFDLSQG-DEOSSOPVSA-N 0 0 523.615 4.830 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3[nH]c(N)[nH+]c3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284570 562795149 /nfs/dbraw/zinc/79/51/49/562795149.db2.gz YAANCDZKFDLSQG-XMMPIXPASA-N 0 0 523.615 4.830 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C ZINC000096284571 562795170 /nfs/dbraw/zinc/79/51/70/562795170.db2.gz PYDCKOIQIUSOKE-MHZLTWQESA-N 0 0 598.703 4.567 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C ZINC000096284572 562795172 /nfs/dbraw/zinc/79/51/72/562795172.db2.gz PYDCKOIQIUSOKE-HHHXNRCGSA-N 0 0 598.703 4.567 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C ZINC000096284573 562795181 /nfs/dbraw/zinc/79/51/81/562795181.db2.gz COTKEKIZTQTBEH-NDEPHWFRSA-N 0 0 612.730 4.827 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C ZINC000096284574 562795187 /nfs/dbraw/zinc/79/51/87/562795187.db2.gz COTKEKIZTQTBEH-MUUNZHRXSA-N 0 0 612.730 4.827 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C ZINC000096284577 562795190 /nfs/dbraw/zinc/79/51/90/562795190.db2.gz CELJOOCMAQSNFW-MHZLTWQESA-N 0 0 598.703 4.567 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C ZINC000096284578 562795176 /nfs/dbraw/zinc/79/51/76/562795176.db2.gz CELJOOCMAQSNFW-HHHXNRCGSA-N 0 0 598.703 4.567 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C ZINC000096284581 562795157 /nfs/dbraw/zinc/79/51/57/562795157.db2.gz QHVDUHFNSHQJRC-MHZLTWQESA-N 0 0 598.703 4.567 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C ZINC000096284582 562795162 /nfs/dbraw/zinc/79/51/62/562795162.db2.gz QHVDUHFNSHQJRC-HHHXNRCGSA-N 0 0 598.703 4.567 1 30 in-vitro KJEFRN CCOc1cc([C@H](Nc2ccc3c(N)[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C ZINC000096284583 562795199 /nfs/dbraw/zinc/79/51/99/562795199.db2.gz HYICEUCVGOEDNX-MHZLTWQESA-N 0 0 564.664 4.994 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c(N)[nH+]ccc3c2)C(=O)[N-]S(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C ZINC000096284584 562795215 /nfs/dbraw/zinc/79/52/15/562795215.db2.gz HYICEUCVGOEDNX-HHHXNRCGSA-N 0 0 564.664 4.994 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc3c(cc[nH+]c3N)c2)C(=O)[N-]S(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C ZINC000096284585 562795193 /nfs/dbraw/zinc/79/51/93/562795193.db2.gz XMYBUOHBAIWKLS-SANMLTNESA-N 0 0 577.663 4.600 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc3c(cc[nH+]c3N)c2)C(=O)[N-]S(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C ZINC000096284586 562795203 /nfs/dbraw/zinc/79/52/03/562795203.db2.gz XMYBUOHBAIWKLS-AREMUKBSSA-N 0 0 577.663 4.600 1 30 KJEFRN CCOc1cc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284595 562795219 /nfs/dbraw/zinc/79/52/19/562795219.db2.gz TZTGDSJKKVVPPS-DEOSSOPVSA-N 0 0 510.616 4.655 1 30 KJEFRN CCOc1cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C ZINC000096284596 562795202 /nfs/dbraw/zinc/79/52/02/562795202.db2.gz TZTGDSJKKVVPPS-XMMPIXPASA-N 0 0 510.616 4.655 1 30 KJEFRN O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)OCc1ccccc1 ZINC000096284909 562795381 /nfs/dbraw/zinc/79/53/81/562795381.db2.gz HJLAUHYNMNIAAR-XMMPIXPASA-N 0 0 685.391 4.650 1 30 KJEFRN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 ZINC000096285171 562795490 /nfs/dbraw/zinc/79/54/90/562795490.db2.gz OOTLBIRBZZTHQA-SZPBEECKSA-N 0 0 606.811 4.566 1 30 KJEFRN C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCC(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000096286100 562796049 /nfs/dbraw/zinc/79/60/49/562796049.db2.gz DPOCRXNLWZCLJU-JTQLQIEISA-N 0 0 533.491 4.685 1 30 KJEFRN C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCC(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 ZINC000096286101 562796043 /nfs/dbraw/zinc/79/60/43/562796043.db2.gz DPOCRXNLWZCLJU-SNVBAGLBSA-N 0 0 533.491 4.685 1 30 KJEFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@]12C ZINC000096286215 562796055 /nfs/dbraw/zinc/79/60/55/562796055.db2.gz RYKKRNAQWJHRME-MYTOUXFFSA-N 0 0 514.644 4.589 1 30 KJEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCC(=O)NO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286389 562796095 /nfs/dbraw/zinc/79/60/95/562796095.db2.gz REKPBEKUNFMZNT-WVGCQFFWSA-N 0 0 620.655 4.671 1 30 KJEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286390 562796109 /nfs/dbraw/zinc/79/61/09/562796109.db2.gz GLWAWVVEABXNPB-TYDXHICZSA-N 0 0 620.655 4.671 1 30 KJEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286391 562796086 /nfs/dbraw/zinc/79/60/86/562796086.db2.gz BBHRSVZELVEQMJ-TYDXHICZSA-N 0 0 620.655 4.671 1 30 KJEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286399 562796133 /nfs/dbraw/zinc/79/61/33/562796133.db2.gz QNGGTGHMURBNHO-FPMZXNSHSA-N 0 0 647.681 4.620 1 30 KJEFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096286402 562796159 /nfs/dbraw/zinc/79/61/59/562796159.db2.gz OIAFJHJHFMRPHJ-FPMZXNSHSA-N 0 0 647.681 4.620 1 30 KJEFRN CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]12 ZINC000096900956 562797006 /nfs/dbraw/zinc/79/70/06/562797006.db2.gz HCWFKOMUSBEPST-LTRKJDHRSA-N 0 0 681.760 4.598 1 30 KJEFRN CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OS(=O)(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]3[C@@]2(C)CC[C@@H]1OC(C)=O ZINC000096900957 562796983 /nfs/dbraw/zinc/79/69/83/562796983.db2.gz HCWFKOMUSBEPST-UYGUBTNHSA-N 0 0 681.760 4.598 1 30 KJEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)[NH2+][C@H](C)CCCC/C=C/c1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000096902063 562797228 /nfs/dbraw/zinc/79/72/28/562797228.db2.gz ASMHHBCLOFJCRJ-CSWWUYAYSA-N 0 0 721.921 4.742 1 30 KJEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)[NH2+][C@H](C)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000096902427 562797401 /nfs/dbraw/zinc/79/74/01/562797401.db2.gz UZUWCRXRAZAUDH-GGTBURBGSA-N 0 0 723.937 4.661 1 30 KJEFRN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]2[C@]1(C)COS(=O)(=O)c1ccccc1 ZINC000096902477 562797460 /nfs/dbraw/zinc/79/74/60/562797460.db2.gz YKQKTEXFBZEMFY-LTRKJDHRSA-N 0 0 681.760 4.598 1 30 KJEFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]23)[C@]1(C)COS(=O)(=O)c1ccccc1 ZINC000096902478 562797428 /nfs/dbraw/zinc/79/74/28/562797428.db2.gz YKQKTEXFBZEMFY-UYGUBTNHSA-N 0 0 681.760 4.598 1 30 KJEFRN CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)O[C@@H]1[C@H](O)C[C@@H](O)[C@H](O)[C@@H]1O)OC ZINC000096902695 562797597 /nfs/dbraw/zinc/79/75/97/562797597.db2.gz UEXZLIHDHZAEEC-HKVPEBPQSA-N 0 0 548.758 4.649 1 30 KJEFRN CC(=O)OC/C1=C\C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C ZINC000096903168 562797845 /nfs/dbraw/zinc/79/78/45/562797845.db2.gz ARUXHDLPKVRONO-DUPHUTJUSA-N 0 0 580.674 4.782 1 30 KJEFRN CC(C)(C)CCCC[C@@]1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000096904025 562798064 /nfs/dbraw/zinc/79/80/64/562798064.db2.gz HFJMBEHLZPPGTD-MHZLTWQESA-N 0 0 559.710 4.987 1 30 KJEFRN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)[C@@H]([NH3+])Cc1ccc(C(=O)[O-])cc1)C(=O)NCc1ccccc1 ZINC000096905078 562798446 /nfs/dbraw/zinc/79/84/46/562798446.db2.gz QGZMLCBQNFDMOQ-RWLDMDKJSA-N 0 0 680.871 4.795 1 30 KJEFRN COc1ccc([C@H]2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)c(OC)c2)c(OC)c1 ZINC000096905810 562798630 /nfs/dbraw/zinc/79/86/30/562798630.db2.gz JZTATHMCBMOOOY-SSEXGKCCSA-N 0 0 562.619 4.575 1 30 KJEFRN COc1ccc([C@@H]2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)c(OC)c2)c(OC)c1 ZINC000096905811 562798628 /nfs/dbraw/zinc/79/86/28/562798628.db2.gz JZTATHMCBMOOOY-PMERELPUSA-N 0 0 562.619 4.575 1 30 KJEFRN COc1ccc(OC)c([C@H]2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)c(OC)c2)c1 ZINC000096905812 562798619 /nfs/dbraw/zinc/79/86/19/562798619.db2.gz OQRRHMCPWWUHKO-SSEXGKCCSA-N 0 0 562.619 4.575 1 30 KJEFRN COc1ccc(OC)c([C@@H]2NC(=O)NC(CCc3ccc(O)c(OC)c3)=C2C(=O)CCc2ccc(O)c(OC)c2)c1 ZINC000096905813 562798608 /nfs/dbraw/zinc/79/86/08/562798608.db2.gz OQRRHMCPWWUHKO-PMERELPUSA-N 0 0 562.619 4.575 1 30 KJEFRN C=C(C)[C@]12C[C@@H](C)[C@]34O[C@@]5(CCCCCCC[C@@H](C)[C@@H]6[C@@H]3[C@@](O)([C@@H](O)[C@H]6C)[C@H](O)[C@@]3(COC(=O)c6ccccc6)O[C@H]3[C@H]4[C@H]1O5)O2 ZINC000096906182 562798693 /nfs/dbraw/zinc/79/86/93/562798693.db2.gz LVCUWWNEJYSTOS-RVXSWFTCSA-N 0 0 638.798 4.519 1 30 KJEFRN N#Cc1c2ccc(OC(F)F)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)NC2CC(F)(F)C2)cn1 ZINC000096907024 562798986 /nfs/dbraw/zinc/79/89/86/562798986.db2.gz RXOMKXDPCBUPSM-UHFFFAOYSA-N 0 0 508.497 4.977 1 30 KJEFRN N#Cc1c2ccc(OC(F)F)cc2n(C2CCC2)c1-c1ccc(S(=O)(=O)NCC(F)(F)F)cn1 ZINC000096907030 562798975 /nfs/dbraw/zinc/79/89/75/562798975.db2.gz OLFOGELDKPWSHO-UHFFFAOYSA-N 0 0 500.449 4.742 1 30 KJEFRN Cc1noc(/C=C/c2ccccc2O)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000096907406 562799135 /nfs/dbraw/zinc/79/91/35/562799135.db2.gz OSTAXXSCAKUMSQ-BKYDLOHYSA-N 0 0 515.525 4.902 1 30 KJEFRN Cc1noc(/C=C/c2ccccc2O)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000096907407 562799114 /nfs/dbraw/zinc/79/91/14/562799114.db2.gz OSTAXXSCAKUMSQ-ZZIBJAJQSA-N 0 0 515.525 4.902 1 30 KJEFRN CCN(CC)c1ccc(/C=C/C(=O)c2cc3ccc(OCCOCCOCCOC)cc3oc2=O)cc1 ZINC000096907562 562799116 /nfs/dbraw/zinc/79/91/16/562799116.db2.gz AGXKSUNOXVHVHM-MDWZMJQESA-N 0 0 509.599 4.594 1 30 KJEFRN CCN(CC)c1ccc2cc(C(=O)/C=C/c3ccc(N(C)CCOCCOCCOCCOC)cc3)c(=O)oc2c1 ZINC000096907565 562799105 /nfs/dbraw/zinc/79/91/05/562799105.db2.gz RLPMGUGWDFOYQX-NTEUORMPSA-N 0 0 566.695 4.668 1 30 KJEFRN CCN(CC)c1ccc2cc(C(=O)/C=C/c3ccc(N(CCOCCOCCOCCOC)CCOCCOCCOCCOC)cc3)c(=O)oc2c1 ZINC000096907566 562799166 /nfs/dbraw/zinc/79/91/66/562799166.db2.gz IVIBLOAFWHWWRM-NTEUORMPSA-N 0 0 742.907 4.734 1 30 KJEFRN C[C@@H]1C[C@@H](C)[C@H]2O[C@]2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1 ZINC000096907724 562799156 /nfs/dbraw/zinc/79/91/56/562799156.db2.gz VMIIVZLUGYTWOR-FCRODHLSSA-N 0 0 725.681 4.913 1 30 KJEFRN C[C@@H]1C[C@@H](C)[C@@H]2O[C@]2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1 ZINC000096907726 562799224 /nfs/dbraw/zinc/79/92/24/562799224.db2.gz VMIIVZLUGYTWOR-CZWBBXHGSA-N 0 0 725.681 4.913 1 30 KJEFRN C[C@@H]1C[C@@H](C)[C@@H]2O[C@@]2(C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc32)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1 ZINC000096907727 562799201 /nfs/dbraw/zinc/79/92/01/562799201.db2.gz VMIIVZLUGYTWOR-ZYDMNTCKSA-N 0 0 725.681 4.913 1 30 KJEFRN CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(C)=O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C ZINC000096910470 562799985 /nfs/dbraw/zinc/79/99/85/562799985.db2.gz 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/nfs/dbraw/zinc/80/03/71/562800371.db2.gz LQPJXFPCSWAGGD-UHFFFAOYSA-N 0 0 602.525 4.634 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(c1ccc([N+](=O)[O-])cc1)C2 ZINC000096913667 562800329 /nfs/dbraw/zinc/80/03/29/562800329.db2.gz AEQQDCGHEICSLX-UHFFFAOYSA-N 0 0 622.512 4.671 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(F)cc1)C2 ZINC000096913671 562800356 /nfs/dbraw/zinc/80/03/56/562800356.db2.gz AMOKXQLFRIAVBR-UHFFFAOYSA-N 0 0 609.532 4.897 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(C#N)cc1F)C2 ZINC000096913672 562800361 /nfs/dbraw/zinc/80/03/61/562800361.db2.gz CEGPGXFKVIHELX-UHFFFAOYSA-N 0 0 634.542 4.769 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc(C#N)cc1)C2 ZINC000096913674 562800352 /nfs/dbraw/zinc/80/03/52/562800352.db2.gz IFAXDBNIELSTPI-UHFFFAOYSA-N 0 0 616.552 4.630 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000096914376 562800733 /nfs/dbraw/zinc/80/07/33/562800733.db2.gz PXTCTENXXSJGEN-UHFFFAOYSA-N 0 0 516.497 4.795 1 30 KJEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCSC3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000096914377 562800750 /nfs/dbraw/zinc/80/07/50/562800750.db2.gz HGDWVVBFROERAK-UHFFFAOYSA-N 0 0 502.470 4.753 1 30 KJEFRN Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCCCC(=O)NO)c1 ZINC000096916921 562801274 /nfs/dbraw/zinc/80/12/74/562801274.db2.gz YWBMPWUMGKEWHA-UHFFFAOYSA-N 0 0 546.035 4.823 1 30 KJEFRN Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2ccc(/C=C/C(=O)NO)cc2)c1 ZINC000096916924 562801260 /nfs/dbraw/zinc/80/12/60/562801260.db2.gz YJGZXHQFSRVRLP-MDWZMJQESA-N 0 0 564.009 4.544 1 30 KJEFRN Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(/C=C/C(=O)NO)c2)c1 ZINC000096916926 562801284 /nfs/dbraw/zinc/80/12/84/562801284.db2.gz LZMIRSDLYCEMKZ-KPKJPENVSA-N 0 0 564.009 4.544 1 30 KJEFRN CN1CCN(/N=C/c2c3ccccc3n(S(=O)(=O)c3ccc(I)cc3)c2-c2ccccc2)CC1 ZINC000096921202 562801349 /nfs/dbraw/zinc/80/13/49/562801349.db2.gz LHOOAIADRFNDMS-TURZUDJPSA-N 0 0 584.483 4.731 1 30 KJEFRN CC(C)(C)c1cc2c(Cl)c(C=Nc3ccc(S(=O)(=O)N=C(N)N)cc3)c(=O)oc2c(C(C)(C)C)c1 ZINC000096921658 562801513 /nfs/dbraw/zinc/80/15/13/562801513.db2.gz ATRCVLJJGDXXBT-VFLNYLIXSA-N 0 0 517.051 4.754 1 30 KJEFRN C=C1[C@@H]([C@@]2(C)[C@H](OC(C)=O)CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000096922387 562801792 /nfs/dbraw/zinc/80/17/92/562801792.db2.gz AIBRKXPQLXAHPI-FCSJGYHHSA-N 0 0 642.742 4.713 1 30 KJEFRN C=C1[C@@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132 ZINC000096922390 562801797 /nfs/dbraw/zinc/80/17/97/562801797.db2.gz DPBTTXCMKWCKMN-XIMDIJDESA-N 0 0 582.690 4.947 1 30 KJEFRN O=[N+]([O-])c1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922441 562801815 /nfs/dbraw/zinc/80/18/15/562801815.db2.gz JKLNAIQOGJNOTF-RPPGKUMJSA-N 0 0 532.358 4.863 1 30 KJEFRN N#Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922442 562801838 /nfs/dbraw/zinc/80/18/38/562801838.db2.gz DNAAJDDDJHNEJU-XODNFHPESA-N 0 0 512.371 4.826 1 30 KJEFRN N#Cc1ccc(Cn2cc(CO/N=C/c3c(-c4ccc(F)cc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922446 562801822 /nfs/dbraw/zinc/80/18/22/562801822.db2.gz VGDOWOZPRIZOEC-XKJRVUDJSA-N 0 0 530.361 4.965 1 30 KJEFRN COc1cc(C=CC(=O)C(=NNc2ccc(S(N)(=O)=O)cc2)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000096922547 562801840 /nfs/dbraw/zinc/80/18/40/562801840.db2.gz JEUPSKQXZNNQRV-BQZKNZDDSA-N 0 0 551.577 4.612 1 30 KJEFRN COc1ccc(Cn2cc(CO/N=C/c3c(-c4ccccc4)nc4ccc(Br)cn34)nn2)cc1 ZINC000096922579 562801899 /nfs/dbraw/zinc/80/18/99/562801899.db2.gz QEKRGAPVQYRIPA-UVHMKAGCSA-N 0 0 517.387 4.963 1 30 KJEFRN CNC(=O)/C(=N/OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc(C(F)(F)F)c1C ZINC000096922919 562801911 /nfs/dbraw/zinc/80/19/11/562801911.db2.gz GWTAZDUFYPHKLG-DPNNOFEESA-N 0 0 509.435 4.501 1 30 KJEFRN CNC(=O)/C(=N/OC)c1ccccc1COc1nc(Nc2ccc(F)c(F)c2F)nc(C(F)(F)F)c1C ZINC000096922920 562801931 /nfs/dbraw/zinc/80/19/31/562801931.db2.gz CWZYKNOPECBUDV-FABQOPTDSA-N 0 0 527.425 4.640 1 30 KJEFRN CO/N=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc(C(F)(F)F)c1C ZINC000096923396 562802083 /nfs/dbraw/zinc/80/20/83/562802083.db2.gz QIISFENZHMUEPK-KCSSXMTESA-N 0 0 510.419 4.928 1 30 KJEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924248 562802319 /nfs/dbraw/zinc/80/23/19/562802319.db2.gz SVEQJVXJIUOTST-BJTINJLJSA-N 0 0 529.674 4.718 1 30 KJEFRN C=C1CC[C@@H]2[C@](C)(COC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O ZINC000096924249 562802310 /nfs/dbraw/zinc/80/23/10/562802310.db2.gz SVEQJVXJIUOTST-HVAIOAHTSA-N 0 0 529.674 4.718 1 30 KJEFRN C=CCn1c2ccc(Cl)cc2cc([C@@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)c1=O ZINC000096926958 562802414 /nfs/dbraw/zinc/80/24/14/562802414.db2.gz LPBILSMOKANMMT-SANMLTNESA-N 0 0 616.118 4.745 1 30 KJEFRN C=CCn1c2ccc(Cl)cc2cc([C@H]2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)c1=O ZINC000096926959 562802406 /nfs/dbraw/zinc/80/24/06/562802406.db2.gz LPBILSMOKANMMT-AREMUKBSSA-N 0 0 616.118 4.745 1 30 KJEFRN COc1cc(C=CC(=O)C=C(C=Cc2ccc(O)c(OC)c2)Nc2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000096927072 562802558 /nfs/dbraw/zinc/80/25/58/562802558.db2.gz JMQNBLVZCJMDAF-YUWZSEJYSA-N 0 0 522.579 4.704 1 30 KJEFRN C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OCc2ccccc2)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O ZINC000096927089 562802591 /nfs/dbraw/zinc/80/25/91/562802591.db2.gz UAVLDARCKZCCEJ-IYLJRMGLSA-N 0 0 538.637 4.855 1 30 KJEFRN C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1 ZINC000096927091 562802580 /nfs/dbraw/zinc/80/25/80/562802580.db2.gz IUUBLHZDDZBMGU-WRNRNZRGSA-N 0 0 524.610 4.579 1 30 KJEFRN C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(OC)cc1 ZINC000096927094 562802571 /nfs/dbraw/zinc/80/25/71/562802571.db2.gz DFQNJZPJRVLSRK-BGLSRZAMSA-N 0 0 580.674 4.987 1 30 KJEFRN NC(=NC(=O)OCc1ccccc1)NC(=O)c1ccc(C(=O)NCc2ccc(NC(=O)OCc3ccccc3)cc2)[nH]1 ZINC000096928163 562802746 /nfs/dbraw/zinc/80/27/46/562802746.db2.gz BEOLRODZIDKVSB-UHFFFAOYSA-N 0 0 568.590 4.859 1 30 KJEFRN Cc1ncc(C#N)c(Nc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1 ZINC000096928293 562802854 /nfs/dbraw/zinc/80/28/54/562802854.db2.gz KKWFWVKVLSWPSQ-UHFFFAOYSA-N 0 0 576.078 4.760 1 30 KJEFRN Cc1ncc(C#N)c(Oc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(CNCCS(C)(=O)=O)o1 ZINC000096928294 562802827 /nfs/dbraw/zinc/80/28/27/562802827.db2.gz GELRDEZPYDXMGS-UHFFFAOYSA-N 0 0 577.062 4.808 1 30 KJEFRN CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(C)=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000096928537 562802914 /nfs/dbraw/zinc/80/29/14/562802914.db2.gz GRZNDSBZZDBHAA-YKKXUYLKSA-N 0 0 752.872 4.700 1 30 KJEFRN NS(=O)(=O)c1ccc(/N=C/c2c(-c3ccc(Cl)cc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 ZINC000096929945 562803145 /nfs/dbraw/zinc/80/31/45/562803145.db2.gz GUJKWOKRBKKNDV-KKMKTNMSSA-N 0 0 538.010 4.905 1 30 KJEFRN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccccc2O)cc1 ZINC000096931309 562803259 /nfs/dbraw/zinc/80/32/59/562803259.db2.gz RSDLVAWVGJXCFS-RAXLEYEMSA-N 0 0 502.508 4.977 1 30 KJEFRN O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc(O)cc2)cc1 ZINC000096931316 562803256 /nfs/dbraw/zinc/80/32/56/562803256.db2.gz VNWMYOCZMNECLQ-MLPAPPSSSA-N 0 0 502.508 4.977 1 30 KJEFRN COc1cc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)ccc1O ZINC000096931318 562803261 /nfs/dbraw/zinc/80/32/61/562803261.db2.gz WFNWAWPGANRYAF-WZUFQYTHSA-N 0 0 532.534 4.986 1 30 KJEFRN 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CC1(C)[C@@H]2C=C(CO)C(=O)[C@@H](OC(=O)C=Cc3ccccc3)C[C@H](COC(=O)c3ccccc3)[C@H](O)C[C@H]3O[C@]3(C)CC[C@@H]21 ZINC000101389456 562810473 /nfs/dbraw/zinc/81/04/73/562810473.db2.gz AIBNRPMYPGZSTH-HXEQNRRCSA-N 0 0 602.724 4.937 1 30 KJEFRN COc1ccc(C(=O)N2CCN(C(=NC#N)Nc3cccc4ncccc43)C[C@@H]2c2ccccc2)cc1OC ZINC000101452084 562810769 /nfs/dbraw/zinc/81/07/69/562810769.db2.gz KMQDXQUTSKJMBL-AREMUKBSSA-N 0 0 520.593 4.700 1 30 KJEFRN COc1ccc(C(=O)N2CCN(C(=NC#N)Nc3cccc4ncccc43)C[C@H]2c2ccccc2)cc1OC ZINC000101452087 562810763 /nfs/dbraw/zinc/81/07/63/562810763.db2.gz KMQDXQUTSKJMBL-SANMLTNESA-N 0 0 520.593 4.700 1 30 KJEFRN COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O ZINC000101640652 562811485 /nfs/dbraw/zinc/81/14/85/562811485.db2.gz KSIKXASVTBPLBQ-UHFFFAOYSA-N 0 0 507.542 4.836 1 30 KJEFRN CCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C ZINC000101652725 562811569 /nfs/dbraw/zinc/81/15/69/562811569.db2.gz 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4.698 1 30 KJEFRN N#Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)ccc1F ZINC000113667036 562826700 /nfs/dbraw/zinc/82/67/00/562826700.db2.gz XZGSKMXYHJOLTQ-UHFFFAOYSA-N 0 0 560.582 4.837 1 30 KJEFRN N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1 ZINC000113668621 562826701 /nfs/dbraw/zinc/82/67/01/562826701.db2.gz SZJCDQOKMAOZNY-UHFFFAOYSA-N 0 0 542.592 4.698 1 30 KJEFRN C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 ZINC000113826693 562826728 /nfs/dbraw/zinc/82/67/28/562826728.db2.gz VFBIKSRJAYHXKT-INIZCTEOSA-N 0 0 514.935 4.920 1 30 KJEFRN C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1nc3ccccc3[nH]1)CC2 ZINC000113827653 562826767 /nfs/dbraw/zinc/82/67/67/562826767.db2.gz FGRPFJFQVPSNQU-KRWDZBQOSA-N 0 0 534.542 4.533 1 30 KJEFRN CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc(-n3ccnc3)cc1)C2 ZINC000113829128 562826769 /nfs/dbraw/zinc/82/67/69/562826769.db2.gz WVPHGHJKJLNEEZ-FQEVSTJZSA-N 0 0 560.580 4.843 1 30 KJEFRN CC(C)COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2 ZINC000113829155 562826764 /nfs/dbraw/zinc/82/67/64/562826764.db2.gz RMCMJYMCJCVXLK-KRWDZBQOSA-N 0 0 557.548 4.729 1 30 KJEFRN CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc3c(c1)CCC(=O)N3)C2 ZINC000113829191 562826778 /nfs/dbraw/zinc/82/67/78/562826778.db2.gz RJUYGBKLPBHDEW-SFHVURJKSA-N 0 0 563.580 4.542 1 30 KJEFRN C#CCCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc(-n3ccnc3)cc1)C2 ZINC000113829250 562826772 /nfs/dbraw/zinc/82/67/72/562826772.db2.gz SETNBHDBMFAPID-FQEVSTJZSA-N 0 0 560.580 4.843 1 30 KJEFRN CC#CCn1c(=O)c2c(nc1N[C@@H](C)c1ccc(C(F)(F)F)cc1)CCN(C(=O)c1ccc(OC)cc1)C2 ZINC000113829269 562826789 /nfs/dbraw/zinc/82/67/89/562826789.db2.gz GKXULTSPVNRIHV-SFHVURJKSA-N 0 0 524.543 4.666 1 30 KJEFRN C#CCCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C)cc1)CC2 ZINC000113856557 562826864 /nfs/dbraw/zinc/82/68/64/562826864.db2.gz WNQPSJSRZQADEX-IBGZPJMESA-N 0 0 508.544 4.965 1 30 KJEFRN C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1c(F)cccc1F)CC2 ZINC000113857059 562826826 /nfs/dbraw/zinc/82/68/26/562826826.db2.gz OGNQAKAKTCJBKU-HNNXBMFYSA-N 0 0 516.470 4.545 1 30 KJEFRN CC(C)Oc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 ZINC000114157071 562827762 /nfs/dbraw/zinc/82/77/62/562827762.db2.gz UOZIXCYMCBCMIZ-AWEZNQCLSA-N 0 0 507.538 4.711 1 30 KJEFRN C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(OC(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F ZINC000114159177 562827768 /nfs/dbraw/zinc/82/77/68/562827768.db2.gz GEWCLMNMKKYYOE-NSHDSACASA-N 0 0 515.464 4.525 1 30 KJEFRN C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2C2CCC2)nc1)C(F)(F)F ZINC000114174073 562827770 /nfs/dbraw/zinc/82/77/70/562827770.db2.gz SNKXAUJPUHFFKN-NSHDSACASA-N 0 0 517.455 4.943 1 30 KJEFRN COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc(Cl)c-2[nH]1 ZINC000114229671 562827909 /nfs/dbraw/zinc/82/79/09/562827909.db2.gz LSOLPZZCNRTKDG-PHXNAMCJSA-N 0 0 518.961 4.930 1 30 KJEFRN N#CC1CCN(C(=O)N2C[C@@H](c3ccc(OC(F)(F)F)cc3)C[C@H](NC(=O)c3ccccc3)C2)CC1 ZINC000114341005 562827946 /nfs/dbraw/zinc/82/79/46/562827946.db2.gz TYBGXBZPKXTMNY-VXKWHMMOSA-N 0 0 500.521 4.529 1 30 KJEFRN N#CC1CCN(C(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@@H](c3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000114341007 562827922 /nfs/dbraw/zinc/82/79/22/562827922.db2.gz TYBGXBZPKXTMNY-FGZHOGPDSA-N 0 0 500.521 4.529 1 30 KJEFRN N#CC1CCN(C(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@H](c3ccc(OC(F)(F)F)cc3)C2)CC1 ZINC000114341009 562827926 /nfs/dbraw/zinc/82/79/26/562827926.db2.gz TYBGXBZPKXTMNY-FCHUYYIVSA-N 0 0 500.521 4.529 1 30 KJEFRN CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)N(CC#N)CC2 ZINC000115176678 562828803 /nfs/dbraw/zinc/82/88/03/562828803.db2.gz QOHOVSNRSUZSFB-VWLOTQADSA-N 0 0 502.080 4.593 1 30 KJEFRN CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)N(CC#N)CC2 ZINC000115176682 562828787 /nfs/dbraw/zinc/82/87/87/562828787.db2.gz QOHOVSNRSUZSFB-RUZDIDTESA-N 0 0 502.080 4.593 1 30 KJEFRN CCCOc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1 ZINC000115739249 562829041 /nfs/dbraw/zinc/82/90/41/562829041.db2.gz BTPWILBKXXCZDL-AWEZNQCLSA-N 0 0 507.538 4.713 1 30 KJEFRN Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)NO)c[nH]4)c3)cc2)c1 ZINC000116236231 562829337 /nfs/dbraw/zinc/82/93/37/562829337.db2.gz ALTMKUMFQMSEFD-UHFFFAOYSA-N 0 0 546.559 4.976 1 30 KJEFRN COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)Nc3cccc(C#N)c3)C3CC3)c2=O)cc1C ZINC000117113788 562829689 /nfs/dbraw/zinc/82/96/89/562829689.db2.gz WRLOWYBHAZDUKA-HXUWFJFHSA-N 0 0 508.966 4.732 1 30 KJEFRN CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(Cl)c3)CCC1)N(CC#N)CC2 ZINC000117336991 562829746 /nfs/dbraw/zinc/82/97/46/562829746.db2.gz MTUAQIULLPZYJI-VWLOTQADSA-N 0 0 502.080 4.593 1 30 KJEFRN CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3cccc(Cl)c3)CCC1)N(CC#N)CC2 ZINC000117336995 562829734 /nfs/dbraw/zinc/82/97/34/562829734.db2.gz MTUAQIULLPZYJI-RUZDIDTESA-N 0 0 502.080 4.593 1 30 KJEFRN CO[C@@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1 ZINC000118145793 562830195 /nfs/dbraw/zinc/83/01/95/562830195.db2.gz OGLBTOPNTDYJOH-HKBQPEDESA-N 0 0 531.653 4.512 1 30 KJEFRN CO[C@](c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1 ZINC000118145796 562830189 /nfs/dbraw/zinc/83/01/89/562830189.db2.gz OGLBTOPNTDYJOH-WJOKGBTCSA-N 0 0 531.653 4.512 1 30 KJEFRN CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCN(C)CC2)CC1 ZINC000118317923 562830191 /nfs/dbraw/zinc/83/01/91/562830191.db2.gz WNNLPRRJSZCTNV-QSCAJAQBSA-N 0 0 543.749 4.609 1 30 KJEFRN O=C(CCCCCCNC(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)NO ZINC000118354371 562830250 /nfs/dbraw/zinc/83/02/50/562830250.db2.gz LWVOUTJHSOJRLB-UHFFFAOYSA-N 0 0 518.507 4.713 1 30 KJEFRN O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO ZINC000118362761 562830276 /nfs/dbraw/zinc/83/02/76/562830276.db2.gz HVADYLZKKIMJME-UHFFFAOYSA-N 0 0 518.507 4.713 1 30 KJEFRN CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)C5=CC=CC(=O)[C@]5(COC(C)=O)[C@H]4CC[C@]23C)OC1=O ZINC000118921436 562830955 /nfs/dbraw/zinc/83/09/55/562830955.db2.gz ADOOHTKEEGWZBN-PUNNASCDSA-N 0 0 596.717 4.827 1 30 KJEFRN CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(COC(C)=O)[C@H]4CC[C@]23C)OC1=O ZINC000118921437 562830953 /nfs/dbraw/zinc/83/09/53/562830953.db2.gz AITVSJMNJIXYNH-CNWOLZSOSA-N 0 0 591.141 4.697 1 30 KJEFRN C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936777 571844725 /nfs/dbraw/zinc/84/47/25/571844725.db2.gz MRNRLEVLPFVWRY-UKRIRJGFSA-N 0 0 590.842 4.740 1 30 endogenous,in-man KJEFRN C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936778 571844717 /nfs/dbraw/zinc/84/47/17/571844717.db2.gz MRNRLEVLPFVWRY-PAJFTHEGSA-N 0 0 590.842 4.740 1 30 endogenous,in-man KJEFRN C=C[C@](O)(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936779 571844759 /nfs/dbraw/zinc/84/47/59/571844759.db2.gz MRNRLEVLPFVWRY-IHTLKYNGSA-N 0 0 590.842 4.740 1 30 endogenous,in-man KJEFRN C=C[C@@](O)(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118936780 571844824 /nfs/dbraw/zinc/84/48/24/571844824.db2.gz MRNRLEVLPFVWRY-FINWQARZSA-N 0 0 590.842 4.740 1 30 endogenous,in-man KJEFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000136486935 562831183 /nfs/dbraw/zinc/83/11/83/562831183.db2.gz LRJPRBBQPHFRQN-ICCXANDQSA-N 0 0 521.654 4.593 1 30 KJEFRN C=c1c(=C([O-])CC(=NOCCCc2ccccc2)C(=O)NC23CC4CC(CC(C4)C2)C3)[n+](=O)c2cc(OC)ccc2n1O ZINC000136794454 562831241 /nfs/dbraw/zinc/83/12/41/562831241.db2.gz HYZOSYCOTJCIMK-LSWMGQQCSA-O 0 0 587.697 4.773 1 30 KJEFRN Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(C#N)cc1 ZINC000137426337 562831463 /nfs/dbraw/zinc/83/14/63/562831463.db2.gz MKMJTAAVJXMHJQ-SFHVURJKSA-N 0 0 517.659 4.605 1 30 KJEFRN COCCNC(=O)[C@@H](Oc1cc2c3c(cnc2cc1OC)n(C)nc3-c1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000139666998 562832698 /nfs/dbraw/zinc/83/26/98/562832698.db2.gz RPHHWVNPGDVTKI-LJAQVGFWSA-N 0 0 539.567 4.691 1 30 KJEFRN COCCNC(=O)[C@H](Oc1cc2c3c(cnc2cc1OC)n(C)nc3-c1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000139667140 562832689 /nfs/dbraw/zinc/83/26/89/562832689.db2.gz RPHHWVNPGDVTKI-GDLZYMKVSA-N 0 0 539.567 4.691 1 30 KJEFRN Nc1nc(-c2ccn3c(c2)ncc3-c2cc(NC(=O)NCC(F)(F)F)cc(C(F)(F)F)c2)ncc1F ZINC000139670944 562832710 /nfs/dbraw/zinc/83/27/10/562832710.db2.gz OCEMCAIQZYLXOK-UHFFFAOYSA-N 0 0 513.377 4.882 1 30 KJEFRN CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1 ZINC000139916151 562832812 /nfs/dbraw/zinc/83/28/12/562832812.db2.gz FZBLZWMNFPJGGN-SZPBEECKSA-N 0 0 621.895 4.607 1 30 KJEFRN CC(C)C[C@H](C(=O)NO)N1CC[C@@]([NH3+])(c2ccc(OCc3cc(-c4ccc(F)cc4)nc4ccccc34)cc2)C1=O ZINC000140051534 562832861 /nfs/dbraw/zinc/83/28/61/562832861.db2.gz NJSAMWMIGHGVMS-QLWXXVCSSA-N 0 0 556.638 4.926 1 30 KJEFRN N#Cc1cc(Cl)cc(Oc2c(F)c(CC(=O)N3CCc4ccccc4C3)[nH]c(=O)c2Br)c1 ZINC000140220470 562832989 /nfs/dbraw/zinc/83/29/89/562832989.db2.gz NKFVQEVFDPDVSP-UHFFFAOYSA-N 0 0 516.754 4.721 1 30 KJEFRN CN1CCc2nc(NC(=O)c3cccc([C@@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660115 562833695 /nfs/dbraw/zinc/83/36/95/562833695.db2.gz LKVIDHDYZALYET-OAQYLSRUSA-N 0 0 500.628 4.666 1 30 KJEFRN CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN(C(=O)Nc5cccc(C#N)c5)C4)c3)sc2C1 ZINC000141660319 562833703 /nfs/dbraw/zinc/83/37/03/562833703.db2.gz LKVIDHDYZALYET-NRFANRHFSA-N 0 0 500.628 4.666 1 30 KJEFRN C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)Nc5ccccc5N)c4)cc32)c1 ZINC000142552489 562834226 /nfs/dbraw/zinc/83/42/26/562834226.db2.gz UGEGMLHKJYPRKJ-JLHYYAGUSA-N 0 0 534.601 4.627 1 30 KJEFRN CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000143470494 562835094 /nfs/dbraw/zinc/83/50/94/562835094.db2.gz VVFUALYVUXJPAN-SHQCIBLASA-N 0 0 507.672 4.919 1 30 KJEFRN CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000143470711 562835074 /nfs/dbraw/zinc/83/50/74/562835074.db2.gz UHBPOEKMNUDKHC-SHQCIBLASA-N 0 0 507.672 4.919 1 30 KJEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)n5)cc4)cc3)NC(=O)NC1=O)C2 ZINC000143477952 562835082 /nfs/dbraw/zinc/83/50/82/562835082.db2.gz RBQNSPKXDVILSH-PSXMRANNSA-N 0 0 629.742 4.563 1 30 KJEFRN Cc1cc(C)c(-c2nc3cc(N4CCC4)ncc3[nH]2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cn2)CC1 ZINC000143545605 562835105 /nfs/dbraw/zinc/83/51/05/562835105.db2.gz LFZZKZCUYAWTBB-UHFFFAOYSA-N 0 0 509.589 4.820 1 30 KJEFRN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000143669698 562835212 /nfs/dbraw/zinc/83/52/12/562835212.db2.gz IXXVIDOAPYUNSY-SANMLTNESA-N 0 0 510.546 4.784 1 30 KJEFRN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000143669881 562835209 /nfs/dbraw/zinc/83/52/09/562835209.db2.gz IXXVIDOAPYUNSY-AREMUKBSSA-N 0 0 510.546 4.784 1 30 KJEFRN COC(=O)c1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(Cl)ccc23)cc1 ZINC000143713639 562835264 /nfs/dbraw/zinc/83/52/64/562835264.db2.gz KDQBNEAEXKTWOE-DEOSSOPVSA-N 0 0 515.953 4.824 1 30 KJEFRN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(Cl)ccc23)cc1 ZINC000143713857 562835263 /nfs/dbraw/zinc/83/52/63/562835263.db2.gz KDQBNEAEXKTWOE-XMMPIXPASA-N 0 0 515.953 4.824 1 30 KJEFRN O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 ZINC000144931269 562836711 /nfs/dbraw/zinc/83/67/11/562836711.db2.gz NCEHACHJIXJSPD-FQEVSTJZSA-N 0 0 513.373 4.592 1 30 KJEFRN C[C@H](CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc21)c1ccccc1 ZINC000144981136 562836818 /nfs/dbraw/zinc/83/68/18/562836818.db2.gz AOVJVWRBWHRECO-OAQYLSRUSA-N 0 0 564.596 4.510 1 30 KJEFRN CCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCC ZINC000145264453 562836951 /nfs/dbraw/zinc/83/69/51/562836951.db2.gz BTFKHTZRGCYKNX-XHEWTTNRSA-N 0 0 551.725 4.820 1 30 KJEFRN C=CCCCC[C@@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000145670581 717153270 /nfs/dbraw/zinc/15/32/70/717153270.db2.gz DEHUAXGMZWQADO-GVTOENGMSA-O 0 0 560.689 4.638 1 30 KJEFRN CCc1cc(O)c(F)cc1-c1ccc2c(c1)[nH]nc2-c1nc2c([nH]1)CCN(C(=O)c1ccc(C#N)nc1)CC2 ZINC000146137233 562838312 /nfs/dbraw/zinc/83/83/12/562838312.db2.gz JKPKXOJVLVPVGR-UHFFFAOYSA-N 0 0 521.556 4.535 1 30 KJEFRN CCc1cc(O)c(F)cc1-c1ccc2c(c1)[nH]nc2-c1nc2c([nH]1)CCN(C(=O)c1cc(C#N)ccn1)CC2 ZINC000146168534 562838314 /nfs/dbraw/zinc/83/83/14/562838314.db2.gz QOQRQEXVIKWWJT-UHFFFAOYSA-N 0 0 521.556 4.535 1 30 KJEFRN CCCCCCCC(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)CCCCCCC ZINC000147004319 562839041 /nfs/dbraw/zinc/83/90/41/562839041.db2.gz LXTWCRMPLLPUPY-OUJSJNLKSA-N 0 0 546.080 4.846 1 30 KJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N[C@@H]3CCOC3)nc21 ZINC000147164255 562839171 /nfs/dbraw/zinc/83/91/71/562839171.db2.gz ZZOHMJWDDUXRDN-OAQYLSRUSA-N 0 0 508.586 4.726 1 30 KJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N[C@H]3CCOC3)nc21 ZINC000147164419 562839174 /nfs/dbraw/zinc/83/91/74/562839174.db2.gz ZZOHMJWDDUXRDN-NRFANRHFSA-N 0 0 508.586 4.726 1 30 KJEFRN Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)CC[NH+](C)C)nc21 ZINC000148181875 562840450 /nfs/dbraw/zinc/84/04/50/562840450.db2.gz OMKJGAWAPMMUIQ-UHFFFAOYSA-N 0 0 523.645 4.523 1 30 KJEFRN C=CCOc1ccc2c(c1)c(NC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1)cn2C(N)=O ZINC000148252330 562840746 /nfs/dbraw/zinc/84/07/46/562840746.db2.gz JLWPYQSOMZCHCM-NRFANRHFSA-N 0 0 531.491 4.667 1 30 KJEFRN CC(C)(C#N)c1cccc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N[C@@H]5CCOC5)nc43)c2)c1 ZINC000148271963 562840821 /nfs/dbraw/zinc/84/08/21/562840821.db2.gz ZTLNFDUCVJOLBY-LJQANCHMSA-N 0 0 512.549 4.557 1 30 KJEFRN CC(C)(C#N)c1cccc(NC(=O)c2ccc(F)c(Nc3ncnc4cnc(N[C@H]5CCOC5)nc43)c2)c1 ZINC000148272200 562840820 /nfs/dbraw/zinc/84/08/20/562840820.db2.gz ZTLNFDUCVJOLBY-IBGZPJMESA-N 0 0 512.549 4.557 1 30 KJEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148392224 562841252 /nfs/dbraw/zinc/84/12/52/562841252.db2.gz NGSVBOQNKNOEJK-UHFFFAOYSA-N 0 0 537.067 4.694 1 30 KJEFRN CC(=O)OCC[C@@H](Nc1ncnc2c1CN(c1ccc(C)cc1C#N)CC2)c1ccc(C(F)(F)F)nc1 ZINC000148439789 562841313 /nfs/dbraw/zinc/84/13/13/562841313.db2.gz BIWOHBJNIWPIDF-OAQYLSRUSA-N 0 0 510.520 4.740 1 30 KJEFRN CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148679903 562841635 /nfs/dbraw/zinc/84/16/35/562841635.db2.gz RHJPSDIOZCLYGQ-UHFFFAOYSA-N 0 0 523.040 4.699 1 30 KJEFRN 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C/C=C1/C[C@@H](c2cccc(CO)c2)C#C[C@H]2CC(=O)Oc3cc(O)c(cc32)C[C@H]([C@]2(O)CC[C@@H]3C=C[C@H]4CC(=O)C[C@@H]3[C@H]42)OC1=O ZINC000150344641 291854743 /nfs/dbraw/zinc/85/47/43/291854743.db2.gz JFEPSOJPUVRAKC-ZUWJXWOCSA-N 0 0 622.714 4.791 1 30 biogenic,in-vitro KJEFRN COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CC(C)C)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000150347462 291872972 /nfs/dbraw/zinc/87/29/72/291872972.db2.gz GEWFLWGDLGSWHE-VJHZEERRSA-N 0 0 734.287 4.561 1 30 biogenic,in-vitro KJEFRN CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@H](C[C@H](Cc5ccc[nH]5)c5ccnc(N)c5)[C@H](O)CO)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CCCC1 ZINC000150349658 565202539 /nfs/dbraw/zinc/20/25/39/565202539.db2.gz CXIBYSKEKCEDDS-JNULMCGPSA-N 0 0 668.855 4.918 1 30 biogenic,in-vitro KJEFRN CO[C@H]1C=CC=C(C)C(=O)N(CC(=O)c2ccc(Cl)c(Cl)c2)C2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150536426 562843948 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/nfs/dbraw/zinc/84/46/53/562844653.db2.gz SWMMVOWRXYCYAS-CPXFKDSYSA-N 0 0 651.874 4.847 1 30 KJEFRN C=C(C)[C@@H](Cc1c(OC(C)=O)c(Cc2c(OC)c(C)c(OC(C)=O)c(C(C)=O)c2OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O)OC(C)=O ZINC000150556940 562844764 /nfs/dbraw/zinc/84/47/64/562844764.db2.gz KCWUIIFHMXCXMG-MUUNZHRXSA-N 0 0 712.701 4.676 1 30 KJEFRN C=C1[C@H]2C[C@@H]3C[C@H](OC(=O)/C=C/c4ccccc4)C(C)=C([C@@H]3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O ZINC000150559935 562844872 /nfs/dbraw/zinc/84/48/72/562844872.db2.gz SWQFCAHTMWUYJE-BMPFXLKKSA-N 0 0 594.701 4.726 1 30 KJEFRN CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000150568024 562845028 /nfs/dbraw/zinc/84/50/28/562845028.db2.gz XACJFXZBHXXOAC-RRFJBIMHSA-N 0 0 825.429 4.977 1 30 KJEFRN O=C(/N=C1\N(CCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\C(=O)C(F)(F)F)CCN1Cc1ccc(Cl)nc1)C(F)(F)F ZINC000150571873 562845119 /nfs/dbraw/zinc/84/51/19/562845119.db2.gz NQCLCNDSPHMVDW-XKLJWPJGSA-N 0 0 681.469 4.779 1 30 KJEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCCn3cnc4cnc(N)nc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150572631 562845171 /nfs/dbraw/zinc/84/51/71/562845171.db2.gz ZPGYRAWDNDXGJW-UIVSJJTBSA-N 0 0 680.916 4.819 1 30 KJEFRN CCOc1ccccc1-n1c(N)c(C#N)c(-c2nc3ccc(I)cc3c(=O)n2-c2ccc(F)cc2)c(C#N)c1=O ZINC000150575486 562845285 /nfs/dbraw/zinc/84/52/85/562845285.db2.gz VSMDJTONMAINBL-UHFFFAOYSA-N 0 0 644.404 4.672 1 30 KJEFRN C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4ncncc43)CC2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000150575797 562845308 /nfs/dbraw/zinc/84/53/08/562845308.db2.gz WIISOZACJCMJFL-CPXFKDSYSA-N 0 0 651.874 4.847 1 30 KJEFRN C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@@H](COC1=O)N1[C@@H](C#N)[C@@H]4Cc6cc(C)c(OC)c(O)c6[C@H]([C@H]31)N4C)OCO5)NCC2 ZINC000150575961 562845306 /nfs/dbraw/zinc/84/53/06/562845306.db2.gz ALVJANKXHJVAFK-ZXECCLNISA-N 0 0 810.926 4.846 1 30 KJEFRN C=CCN1CCc2cc(O)c(OC)cc2[C@@]12CS[C@@H]1c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC2=O)N2[C@@H](C#N)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]12)N3C)OCO4 ZINC000150576416 562845336 /nfs/dbraw/zinc/84/53/36/562845336.db2.gz HXSKUPGZLPJXGH-ZXECCLNISA-N 0 0 810.926 4.885 1 30 KJEFRN O=[N+]([O-])/N=C1\N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N\[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1 ZINC000150576426 562845333 /nfs/dbraw/zinc/84/53/33/562845333.db2.gz BAGKOBAZPHKDPG-DENOHBPFSA-N 0 0 649.584 4.935 1 30 KJEFRN CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)OC)[C@H]3C[C@H](OC(C)=O)[C@H](C)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150588661 562846002 /nfs/dbraw/zinc/84/60/02/562846002.db2.gz UZIGOLKWBFNWIU-PGYHFAPRSA-N 0 0 740.840 4.604 1 30 KJEFRN CC(C)=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(Cl)c3)[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)C(C)C(=O)C(=O)C(=C1C)C2(C)C ZINC000150591505 562846264 /nfs/dbraw/zinc/84/62/64/562846264.db2.gz JLKBDTLORNIUAH-MHOZCISBSA-N 0 0 820.329 4.589 1 30 KJEFRN C=C1[C@H]2C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H]3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(=O)c1ccccc1 ZINC000150596442 562846716 /nfs/dbraw/zinc/84/67/16/562846716.db2.gz OSRBNKSFPBBIAL-IAKFITLMSA-N 0 0 610.700 4.897 1 30 KJEFRN CC(C)(C)OC(=O)N[C@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12 ZINC000150599906 562847069 /nfs/dbraw/zinc/84/70/69/562847069.db2.gz XCLWZPPKPAYIQR-KKYNAJBLSA-N 0 0 759.857 4.737 1 30 KJEFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(C#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3)ccc2[nH]1)C(C)C ZINC000150601649 562847263 /nfs/dbraw/zinc/84/72/63/562847263.db2.gz OROKHOJDEDBZOO-YDPTYEFTSA-N 0 0 710.836 4.927 1 30 KJEFRN COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(C#CC#Cc3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3)ccc2[nH]1)C(C)C ZINC000150601653 562847261 /nfs/dbraw/zinc/84/72/61/562847261.db2.gz SPFBAWYDUAFBIM-CUPIEXAXSA-N 0 0 734.858 4.931 1 30 KJEFRN CN1CC[C@@H](C(=O)N2C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)[C@@]3(C2)[C@H](c2cccc([N+](=O)[O-])c2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150603172 562847379 /nfs/dbraw/zinc/84/73/79/562847379.db2.gz VPPIZGVJYULPCI-AKXUEXMOSA-N 0 0 767.799 4.660 1 30 KJEFRN CN1CC[C@@H](C(=O)N2C/C(=C\c3ccccc3)C(=O)[C@@]3(C2)[C@H](c2ccccc2)CN(C)[C@]32C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 ZINC000150604183 562847577 /nfs/dbraw/zinc/84/75/77/562847577.db2.gz YYYKXFFODWMENN-GTRCEIMPSA-N 0 0 677.805 4.844 1 30 KJEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2cccc3ccccc32)c(=O)[n-]1 ZINC000150606716 562847992 /nfs/dbraw/zinc/84/79/92/562847992.db2.gz SFXPPWBRAZFWMG-LRELVRGISA-N 0 0 661.656 4.784 1 30 KJEFRN CN(C)C=[NH+]c1nc2c(ncn2COCCO[P@@](=O)(NC(C)(C)C(=O)OCc2ccccc2)Oc2cccc3ccccc32)c(=O)[n-]1 ZINC000150606717 562847986 /nfs/dbraw/zinc/84/79/86/562847986.db2.gz SFXPPWBRAZFWMG-IEWYBUJPSA-N 0 0 661.656 4.784 1 30 KJEFRN Cc1ccc(O)c(-c2nn(C)cc2C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c1 ZINC000150607166 562848064 /nfs/dbraw/zinc/84/80/64/562848064.db2.gz RWMULYJFOPFIGY-BZKUTMRRSA-N 0 0 649.748 4.933 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150609585 562848272 /nfs/dbraw/zinc/84/82/72/562848272.db2.gz VAVPXLSIEMHSEJ-JRQKMKLLSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150609588 562848252 /nfs/dbraw/zinc/84/82/52/562848252.db2.gz VAVPXLSIEMHSEJ-VAXPGWNTSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150609591 562848260 /nfs/dbraw/zinc/84/82/60/562848260.db2.gz VAVPXLSIEMHSEJ-FRQOUIDNSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150609595 562848257 /nfs/dbraw/zinc/84/82/57/562848257.db2.gz VAVPXLSIEMHSEJ-DTBHVKMESA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609599 562848250 /nfs/dbraw/zinc/84/82/50/562848250.db2.gz RYCZNRVDFZOSNE-PLAFCDJCSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609602 562848256 /nfs/dbraw/zinc/84/82/56/562848256.db2.gz RYCZNRVDFZOSNE-ISNDENKSSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609605 562848248 /nfs/dbraw/zinc/84/82/48/562848248.db2.gz RYCZNRVDFZOSNE-QADPOFIPSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccc(OC)cc3)cc2)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609607 562848267 /nfs/dbraw/zinc/84/82/67/562848267.db2.gz RYCZNRVDFZOSNE-ZBQWVELJSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150609964 562848310 /nfs/dbraw/zinc/84/83/10/562848310.db2.gz NOPLNLQHOOTDBL-DMSAZUOQSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150609965 562848299 /nfs/dbraw/zinc/84/82/99/562848299.db2.gz NOPLNLQHOOTDBL-QNVMVGEESA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000150609966 562848301 /nfs/dbraw/zinc/84/83/01/562848301.db2.gz NOPLNLQHOOTDBL-URBMDMTPSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@H]1c1ccccc1[N+](=O)[O-] ZINC000150609967 562848292 /nfs/dbraw/zinc/84/82/92/562848292.db2.gz NOPLNLQHOOTDBL-BSLFRQJGSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609969 562848295 /nfs/dbraw/zinc/84/82/95/562848295.db2.gz HATGSGDZDUAFHJ-YLFCCYFCSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609971 562848298 /nfs/dbraw/zinc/84/82/98/562848298.db2.gz HATGSGDZDUAFHJ-ZWOCGZHUSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609974 562848290 /nfs/dbraw/zinc/84/82/90/562848290.db2.gz HATGSGDZDUAFHJ-NVESMIQZSA-N 0 0 663.778 4.928 1 30 KJEFRN CCOC(=O)C1=C(C)N(C[C@@H](O)COc2ccc(C=NC(=S)Nc3ccccc3OC)cc2)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000150609976 562848321 /nfs/dbraw/zinc/84/83/21/562848321.db2.gz HATGSGDZDUAFHJ-HORBGSQNSA-N 0 0 663.778 4.928 1 30 KJEFRN O=[N+]([O-])/N=C1\N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1 ZINC000150611703 562848510 /nfs/dbraw/zinc/84/85/10/562848510.db2.gz BAGKOBAZPHKDPG-SWMYPXFDSA-N 0 0 649.584 4.935 1 30 KJEFRN COc1cc([C@@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NC(=S)N[C@H](c4ccc(O)c(OC)c4)C3)=NC(=S)N2)ccc1O ZINC000150611799 562848483 /nfs/dbraw/zinc/84/84/83/562848483.db2.gz RWLIUAAJOWDYHK-PMACEKPBSA-N 0 0 633.712 4.712 1 30 KJEFRN COc1cc([C@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NC(=S)N[C@H](c4ccc(O)c(OC)c4)C3)=NC(=S)N2)ccc1O ZINC000150611801 562848496 /nfs/dbraw/zinc/84/84/96/562848496.db2.gz RWLIUAAJOWDYHK-BGYRXZFFSA-N 0 0 633.712 4.712 1 30 KJEFRN COc1cc([C@H]2CC(C(=NNc3ccc([N+](=O)[O-])cc3)C3=NC(=S)N[C@@H](c4ccc(O)c(OC)c4)C3)=NC(=S)N2)ccc1O ZINC000150611804 562848529 /nfs/dbraw/zinc/84/85/29/562848529.db2.gz RWLIUAAJOWDYHK-WOJBJXKFSA-N 0 0 633.712 4.712 1 30 KJEFRN COc1cc(Cc2cnc(/N=C3/c4cc(Cl)ccc4N(CN4CCN(Cc5ccccc5)CC4)C3=O)nc2N)cc(OC)c1OC ZINC000150612003 562848544 /nfs/dbraw/zinc/84/85/44/562848544.db2.gz LFGDOHGTYALFBL-ZREQDNEKSA-N 0 0 642.160 4.572 1 30 KJEFRN COc1cccc(N2CCN(CN3c4ccc(Cl)cc4/C(=N/c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)C3=O)CC2)c1 ZINC000150612413 562848579 /nfs/dbraw/zinc/84/85/79/562848579.db2.gz ZRIRZMAODYRVCQ-ZREQDNEKSA-N 0 0 658.159 4.585 1 30 KJEFRN CC(=O)O[C@@]1([C@@H]2C(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(Cl)c2)C3(C)C)CO[C@@H]1CCO ZINC000150621279 562848887 /nfs/dbraw/zinc/84/88/87/562848887.db2.gz FUHWHDPDFQKGKS-MHOZCISBSA-N 0 0 822.345 4.669 1 30 KJEFRN O=C(Nc1cccc(NC(=O)C(=O)C2=C(O)C3=C(CC2)Nc2ccccc2S3)n1)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000150636634 562848994 /nfs/dbraw/zinc/84/89/94/562848994.db2.gz BCWGWBIOGFCQLS-IAGOWNOFSA-N 0 0 651.726 4.914 1 30 KJEFRN O=C(Nc1cccc(NC(=O)C(=O)C2=C(O)C3=C(CC2)Nc2ccccc2S3)n1)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000150636637 562848978 /nfs/dbraw/zinc/84/89/78/562848978.db2.gz BCWGWBIOGFCQLS-CALCHBBNSA-N 0 0 651.726 4.914 1 30 KJEFRN O=C(Nc1cccc(NC(=O)C(=O)C2=C(O)C3=C(CC2)Nc2ccccc2S3)n1)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000150636645 562848972 /nfs/dbraw/zinc/84/89/72/562848972.db2.gz BCWGWBIOGFCQLS-IRXDYDNUSA-N 0 0 651.726 4.914 1 30 KJEFRN CC(=O)OC[C@@H]1O[C@H](n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000160950411 562849140 /nfs/dbraw/zinc/84/91/40/562849140.db2.gz AQVQSVZZUCRWPY-FLUIVEEASA-N 0 0 673.140 4.820 1 30 KJEFRN C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3ccccc32)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000161961425 562849230 /nfs/dbraw/zinc/84/92/30/562849230.db2.gz PMIZDVKBNHXUSE-TXBLBZAXSA-N 0 0 727.859 4.641 1 30 KJEFRN CCOC(=O)[C@H]1CCCC[C@H](NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(C#N)c([nH]2)-c2ccc(NC(=O)OC)cc2N1 ZINC000164698750 562849686 /nfs/dbraw/zinc/84/96/86/562849686.db2.gz HXHICZQRFDHGFG-GGRGIUQZSA-N 0 0 659.107 4.544 1 30 KJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)[C@@H]3CCOC3)nc21 ZINC000166181063 562850380 /nfs/dbraw/zinc/85/03/80/562850380.db2.gz IWGVKASWFJXAPU-JOCHJYFZSA-N 0 0 522.613 4.750 1 30 KJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N(C)[C@H]3CCOC3)nc21 ZINC000166181196 562850368 /nfs/dbraw/zinc/85/03/68/562850368.db2.gz IWGVKASWFJXAPU-QFIPXVFZSA-N 0 0 522.613 4.750 1 30 KJEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167435624 562850804 /nfs/dbraw/zinc/85/08/04/562850804.db2.gz SJFICUNHWBGPBT-UHFFFAOYSA-N 0 0 553.585 4.605 1 30 KJEFRN CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167437754 562850807 /nfs/dbraw/zinc/85/08/07/562850807.db2.gz NVBRNSIQSCEYMO-UHFFFAOYSA-N 0 0 537.586 4.725 1 30 KJEFRN O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1 ZINC000167574450 562850979 /nfs/dbraw/zinc/85/09/79/562850979.db2.gz IDUYJRXRDSPPRC-NRFANRHFSA-N 0 0 527.400 4.634 1 30 investigational KJEFRN N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1 ZINC000168557341 562851498 /nfs/dbraw/zinc/85/14/98/562851498.db2.gz PHWZVFKEDAGKQF-INIZCTEOSA-N 0 0 584.407 4.656 1 30 KJEFRN 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642.707 4.565 1 30 KJEFRN N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@@H](CCc3ccc(F)c(F)c3)[C@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1 ZINC000169301143 562852858 /nfs/dbraw/zinc/85/28/58/562852858.db2.gz JOOIRGLUJVFIDO-QAXCHELISA-N 0 0 678.687 4.843 1 30 KJEFRN N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)c1 ZINC000169301146 562852874 /nfs/dbraw/zinc/85/28/74/562852874.db2.gz JOOIRGLUJVFIDO-DCMFLLSESA-N 0 0 678.687 4.843 1 30 KJEFRN N/C(=N/O)c1cc(CN2C(=O)N(Cc3ccc(F)c(/C(N)=N\O)c3)[C@@H](CCc3ccccc3)[C@H](O)[C@H]2Cc2ccc(F)c(F)c2)ccc1F ZINC000169301148 562852875 /nfs/dbraw/zinc/85/28/75/562852875.db2.gz WGXZBDQOFJWVQG-QAXCHELISA-N 0 0 678.687 4.843 1 30 KJEFRN N/C(=N/O)c1cc(CN2C(=O)N(Cc3ccc(F)c(/C(N)=N\O)c3)[C@@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccc(F)c(F)c2)ccc1F ZINC000169301150 562852895 /nfs/dbraw/zinc/85/28/95/562852895.db2.gz WGXZBDQOFJWVQG-DCMFLLSESA-N 0 0 678.687 4.843 1 30 KJEFRN C#CCNCc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1 ZINC000169306761 562853592 /nfs/dbraw/zinc/85/35/92/562853592.db2.gz AMDDBPFZRBYGQL-UHFFFAOYSA-N 0 0 532.647 4.684 1 30 KJEFRN CO[C@@H]1[C@H](OC(=O)NCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000169309112 562854264 /nfs/dbraw/zinc/85/42/64/562854264.db2.gz UHODULUFNVILLN-CKOCRFSOSA-N 0 0 678.937 4.972 1 30 KJEFRN Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169309756 562854464 /nfs/dbraw/zinc/85/44/64/562854464.db2.gz HEERNIMHZSNPCJ-MHZLTWQESA-N 0 0 547.663 4.577 1 30 KJEFRN Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169309758 562854495 /nfs/dbraw/zinc/85/44/95/562854495.db2.gz HEERNIMHZSNPCJ-HHHXNRCGSA-N 0 0 547.663 4.577 1 30 KJEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]2C1 ZINC000169309885 562854505 /nfs/dbraw/zinc/85/45/05/562854505.db2.gz LTMIWNCEJMCVNM-LYLHOEQQSA-N 0 0 616.836 4.964 1 30 KJEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]2C1 ZINC000169309896 562854544 /nfs/dbraw/zinc/85/45/44/562854544.db2.gz LTMIWNCEJMCVNM-YMDLVPDOSA-N 0 0 616.836 4.964 1 30 KJEFRN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)[C@@H]2C1 ZINC000169309898 562854543 /nfs/dbraw/zinc/85/45/43/562854543.db2.gz LTMIWNCEJMCVNM-KBNAUELUSA-N 0 0 616.836 4.964 1 30 KJEFRN Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1C(C(N)=O)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310086 562854624 /nfs/dbraw/zinc/85/46/24/562854624.db2.gz YEWGDTCILKSJAA-SANMLTNESA-N 0 0 568.081 4.922 1 30 KJEFRN Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1C(C(N)=O)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000169310087 562854613 /nfs/dbraw/zinc/85/46/13/562854613.db2.gz YEWGDTCILKSJAA-AREMUKBSSA-N 0 0 568.081 4.922 1 30 KJEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000169310633 562854884 /nfs/dbraw/zinc/85/48/84/562854884.db2.gz RMCDNDMDWYIRLC-QHCPKHFHSA-N 0 0 503.990 4.573 1 30 KJEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1c(C)nn(-c2ccccc2)c1Cl ZINC000169310634 562854926 /nfs/dbraw/zinc/85/49/26/562854926.db2.gz RMCDNDMDWYIRLC-HSZRJFAPSA-N 0 0 503.990 4.573 1 30 KJEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000169310636 562854889 /nfs/dbraw/zinc/85/48/89/562854889.db2.gz WARKQZDFXXXDAW-DEOSSOPVSA-N 0 0 518.017 4.882 1 30 KJEFRN CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1c(C)nn(-c2ccc(C)cc2)c1Cl ZINC000169310637 562854886 /nfs/dbraw/zinc/85/48/86/562854886.db2.gz WARKQZDFXXXDAW-XMMPIXPASA-N 0 0 518.017 4.882 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310759 562854922 /nfs/dbraw/zinc/85/49/22/562854922.db2.gz JBOCXYIRGFVGTQ-MUUNZHRXSA-N 0 0 549.660 4.733 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310760 562854970 /nfs/dbraw/zinc/85/49/70/562854970.db2.gz JBOCXYIRGFVGTQ-NDEPHWFRSA-N 0 0 549.660 4.733 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310768 562854947 /nfs/dbraw/zinc/85/49/47/562854947.db2.gz IJEQEYOEBROJAW-MUUNZHRXSA-N 0 0 567.650 4.872 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310769 562854939 /nfs/dbraw/zinc/85/49/39/562854939.db2.gz IJEQEYOEBROJAW-NDEPHWFRSA-N 0 0 567.650 4.872 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310770 562854949 /nfs/dbraw/zinc/85/49/49/562854949.db2.gz ZDYWXEYEXZQUGE-MUUNZHRXSA-N 0 0 594.657 4.641 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310771 562854958 /nfs/dbraw/zinc/85/49/58/562854958.db2.gz ZDYWXEYEXZQUGE-NDEPHWFRSA-N 0 0 594.657 4.641 1 30 KJEFRN COc1ccc([C@@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cc4)nc(N4CCN(C)CC4)n3)cc2)cc1 ZINC000169310776 562854933 /nfs/dbraw/zinc/85/49/33/562854933.db2.gz GSDQBGXTDXVFRS-LJAQVGFWSA-N 0 0 579.686 4.742 1 30 KJEFRN COc1ccc([C@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cc4)nc(N4CCN(C)CC4)n3)cc2)cc1 ZINC000169310778 562854968 /nfs/dbraw/zinc/85/49/68/562854968.db2.gz GSDQBGXTDXVFRS-GDLZYMKVSA-N 0 0 579.686 4.742 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310781 562854953 /nfs/dbraw/zinc/85/49/53/562854953.db2.gz AZJOXUZSODUCDG-HHHXNRCGSA-N 0 0 585.093 4.781 1 30 KJEFRN CN1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(Cl)cc4)cc3)n2)CC1 ZINC000169310782 562854930 /nfs/dbraw/zinc/85/49/30/562854930.db2.gz AZJOXUZSODUCDG-MHZLTWQESA-N 0 0 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