smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O ZINC000003920359 561685657 /nfs/dbraw/zinc/68/56/57/561685657.db2.gz AEKNYBWUEYNWMJ-OQBISYOISA-N 0 0 659.738 4.881 1 10 KJCFRN CCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 ZINC000003920962 561685788 /nfs/dbraw/zinc/68/57/88/561685788.db2.gz NYEUZZNHOANYRS-AWCRTANDSA-N 0 0 581.798 4.829 1 10 KJCFRN COC(=O)c1c(-c2cc(O)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1 ZINC000004199935 561694149 /nfs/dbraw/zinc/69/41/49/561694149.db2.gz HQKDKMHMRDUWAC-UHFFFAOYSA-N 0 0 553.571 4.723 1 10 KJCFRN Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1 ZINC000005545762 561696718 /nfs/dbraw/zinc/69/67/18/561696718.db2.gz JIJBKSPGDRDYFX-IWIPYMOSSA-N 0 0 529.512 4.757 1 10 KJCFRN Nc1ccc(C(=O)NC(=Cc2ccc3c(c2)OCO3)c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1 ZINC000005545768 561696652 /nfs/dbraw/zinc/69/66/52/561696652.db2.gz SBWPVXKDOABSES-QRVIBDJDSA-N 0 0 528.524 4.577 1 10 KJCFRN COc1cc(N(Cc2ccc3nc(OC)c(OC)nc3c2)Cc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC ZINC000005741659 561697968 /nfs/dbraw/zinc/69/79/68/561697968.db2.gz OQLOGSJLTSAUQD-UHFFFAOYSA-N 0 0 587.633 4.840 1 10 KJCFRN CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccc(C)cc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956402 561700611 /nfs/dbraw/zinc/70/06/11/561700611.db2.gz HIPFSHCFKBXOCU-VYAIKARXSA-N 0 0 612.661 4.686 1 10 KJCFRN COc1cc(C(=O)N[C@@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC ZINC000009504603 561709014 /nfs/dbraw/zinc/70/90/14/561709014.db2.gz ILFQXFDRIRRJDX-QHCPKHFHSA-N 0 0 522.941 4.868 1 10 KJCFRN COc1cc(C(=O)N[C@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC ZINC000009504607 561708985 /nfs/dbraw/zinc/70/89/85/561708985.db2.gz ILFQXFDRIRRJDX-HSZRJFAPSA-N 0 0 522.941 4.868 1 10 KJCFRN CC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000011616815 561709718 /nfs/dbraw/zinc/70/97/18/561709718.db2.gz RAGOYPUPXAKGKH-GCLJMXFQSA-N 0 0 700.791 4.573 1 10 KJCFRN Cc1sc(N2CC[NH2+]CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000012358091 561710138 /nfs/dbraw/zinc/71/01/38/561710138.db2.gz XZIMKCMTLPLEJK-LJAQVGFWSA-N 0 0 570.715 4.821 1 10 KJCFRN COCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000013379252 561711647 /nfs/dbraw/zinc/71/16/47/561711647.db2.gz IPYUYPHYIFALPM-UHFFFAOYSA-N 0 0 512.976 4.534 1 10 KJCFRN COC(=O)[C@@H]1Cc2c(ncn2Cc2ccc(N(C)C)c(C)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000013446952 561713292 /nfs/dbraw/zinc/71/32/92/561713292.db2.gz OZVIYLVUTZIPFY-LJAQVGFWSA-N 0 0 522.649 4.564 1 10 KJCFRN Cc1cn(C)c2c1c1c(cc2Cl)CCc2cccnc2[C@H]1C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 ZINC000013490765 561716136 /nfs/dbraw/zinc/71/61/36/561716136.db2.gz IMDFKXWJJPQADE-NDEPHWFRSA-N 0 0 515.057 4.880 1 10 KJCFRN Cc1cn(C)c2c1c1c(cc2Cl)CCc2cccnc2[C@@H]1C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1 ZINC000013490766 561716146 /nfs/dbraw/zinc/71/61/46/561716146.db2.gz IMDFKXWJJPQADE-MUUNZHRXSA-N 0 0 515.057 4.880 1 10 KJCFRN CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1 ZINC000013809133 561731593 /nfs/dbraw/zinc/73/15/93/561731593.db2.gz RTYBAAWMUHJZGT-UHFFFAOYSA-N 0 0 511.688 4.877 1 10 KJCFRN COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166374 561769244 /nfs/dbraw/zinc/76/92/44/561769244.db2.gz FKUOOKGYSSHXHE-GGXMVOPNSA-N 0 0 520.073 4.990 1 10 KJCFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166378 561769170 /nfs/dbraw/zinc/76/91/70/561769170.db2.gz FKUOOKGYSSHXHE-UHSQPCAPSA-N 0 0 520.073 4.990 1 10 KJCFRN COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166384 561769219 /nfs/dbraw/zinc/76/92/19/561769219.db2.gz FKUOOKGYSSHXHE-LITSAYRRSA-N 0 0 520.073 4.990 1 10 KJCFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccc(Cl)cc3)CC2)c1 ZINC000026166389 561769192 /nfs/dbraw/zinc/76/91/92/561769192.db2.gz FKUOOKGYSSHXHE-WNJJXGMVSA-N 0 0 520.073 4.990 1 10 KJCFRN Nc1ccc(C[C@H]2NC(=O)N([C@H](CC3CCCCC3)C(=O)N3CCC4(CCc5ccccc54)CC3)C2=O)cc1 ZINC000026269460 561776930 /nfs/dbraw/zinc/77/69/30/561776930.db2.gz UITBKIQCUJEMGU-VSGBNLITSA-N 0 0 528.697 4.577 1 10 KJCFRN CCOc1cc2c(cc1OCC)c(=O)n(-c1ccc(N)cc1)c(C(=O)OC)c2-c1cc(OC)c(OC)c(OC)c1 ZINC000026281787 561779165 /nfs/dbraw/zinc/77/91/65/561779165.db2.gz YLQDGZGJWWZLJN-UHFFFAOYSA-N 0 0 548.592 4.850 1 10 KJCFRN COC(=O)c1c(-c2cc(OC)c(O)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1 ZINC000026288000 561780067 /nfs/dbraw/zinc/78/00/67/561780067.db2.gz YUGVYVZFOZEZRM-UHFFFAOYSA-N 0 0 553.571 4.723 1 10 KJCFRN COc1cc(-c2c3ccc(OCc4ccccn4)cc3c(=O)n(-c3ccc(N)cc3)c2C(=O)N(C)C)cc(OC)c1OC ZINC000026291185 561780608 /nfs/dbraw/zinc/78/06/08/561780608.db2.gz GXPNMEZJOKAJRL-UHFFFAOYSA-N 0 0 580.641 4.942 1 10 KJCFRN CNC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1 ZINC000026291190 561780603 /nfs/dbraw/zinc/78/06/03/561780603.db2.gz BERVDNLIMZPNGT-UHFFFAOYSA-N 0 0 566.614 4.599 1 10 KJCFRN Nc1ccc(CN2C(=O)N(Cc3ccc4n[nH]cc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1 ZINC000026480072 561791585 /nfs/dbraw/zinc/79/15/85/561791585.db2.gz WYDHHVYLPYCAIL-FYZVQMPESA-N 0 0 561.686 4.527 1 10 KJCFRN CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026577735 561802245 /nfs/dbraw/zinc/80/22/45/561802245.db2.gz JUUFUFAYWCJRAX-SZOZMQTDSA-N 0 0 603.760 4.618 1 10 KJCFRN Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(C[NH+]4CCCCC4)c([O-])cc(c32)C1=O ZINC000026729794 561816626 /nfs/dbraw/zinc/81/66/26/561816626.db2.gz ICTBILHZNDIZIF-UHFFFAOYSA-N 0 0 514.626 4.909 1 10 KJCFRN CCOC(=O)[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 ZINC000026816076 561820283 /nfs/dbraw/zinc/82/02/83/561820283.db2.gz YWMFQJDQBCMKJR-NDEPHWFRSA-N 0 0 549.697 4.539 1 10 KJCFRN COC(=O)[C@H]1Cc2c(ncn2Cc2ccc(N(C)C)c(C)c2)CN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000026960335 561829560 /nfs/dbraw/zinc/82/95/60/561829560.db2.gz OZVIYLVUTZIPFY-GDLZYMKVSA-N 0 0 522.649 4.564 1 10 KJCFRN Nc1ccc(Cc2cc(Oc3c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc3I)ccc2O)cc1 ZINC000026995481 561833229 /nfs/dbraw/zinc/83/32/29/561833229.db2.gz ABJSPNSDKAKUHE-IBGZPJMESA-N 0 0 630.220 4.521 1 10 KJCFRN Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027985865 561892199 /nfs/dbraw/zinc/89/21/99/561892199.db2.gz FJRMMAXAOMPWAO-CYTLCNBWSA-N 0 0 662.578 4.748 1 10 KJCFRN Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027985873 561892204 /nfs/dbraw/zinc/89/22/04/561892204.db2.gz FJRMMAXAOMPWAO-CPBHLAHYSA-N 0 0 662.578 4.748 1 10 KJCFRN O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000027990419 561892930 /nfs/dbraw/zinc/89/29/30/561892930.db2.gz SYFMMSMBPWOTFW-AKGWNBJDSA-N 0 0 648.551 4.738 1 10 KJCFRN O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000027990426 561892990 /nfs/dbraw/zinc/89/29/90/561892990.db2.gz SYFMMSMBPWOTFW-NSJVFKKDSA-N 0 0 648.551 4.738 1 10 KJCFRN CCn1nc(C)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027997085 561894028 /nfs/dbraw/zinc/89/40/28/561894028.db2.gz RNXMFKLNMQUEQQ-KAODMTDESA-N 0 0 691.620 4.935 1 10 KJCFRN CCn1nc(C)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027997091 561894060 /nfs/dbraw/zinc/89/40/60/561894060.db2.gz RNXMFKLNMQUEQQ-HKFHRXRESA-N 0 0 691.620 4.935 1 10 KJCFRN CCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000028006772 561895689 /nfs/dbraw/zinc/89/56/89/561895689.db2.gz JJEGRZVCWNOIQW-CYTLCNBWSA-N 0 0 677.593 4.626 1 10 KJCFRN CCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000028006778 561895610 /nfs/dbraw/zinc/89/56/10/561895610.db2.gz JJEGRZVCWNOIQW-CPBHLAHYSA-N 0 0 677.593 4.626 1 10 KJCFRN CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O ZINC000028111193 561903179 /nfs/dbraw/zinc/90/31/79/561903179.db2.gz CZLFUJJQMZZHMG-ZJJOJAIXSA-N 0 0 659.738 4.881 1 10 in-man KJCFRN CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O ZINC000028111207 561903174 /nfs/dbraw/zinc/90/31/74/561903174.db2.gz HVMVNVPTQRUQAL-JJQXXVEZSA-N 0 0 715.758 4.572 1 10 KJCFRN CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O ZINC000028111435 561903137 /nfs/dbraw/zinc/90/31/37/561903137.db2.gz CZLFUJJQMZZHMG-CYEXUTLASA-N 0 0 659.738 4.881 1 10 KJCFRN CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O ZINC000028111719 561903124 /nfs/dbraw/zinc/90/31/24/561903124.db2.gz YYRFQFWDEINNOZ-JOCIVYRRSA-N 0 0 715.758 4.572 1 10 KJCFRN CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O ZINC000028111819 561903166 /nfs/dbraw/zinc/90/31/66/561903166.db2.gz YYRFQFWDEINNOZ-WLFXDIPCSA-N 0 0 715.758 4.572 1 10 KJCFRN CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O ZINC000028115655 561903680 /nfs/dbraw/zinc/90/36/80/561903680.db2.gz HVMVNVPTQRUQAL-NBWQQBAWSA-N 0 0 715.758 4.572 1 10 KJCFRN COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(Cl)c1 ZINC000028119651 561904408 /nfs/dbraw/zinc/90/44/08/561904408.db2.gz AXGPHCKLDUJMDG-UHFFFAOYSA-N 0 0 560.058 4.634 1 10 KJCFRN O=C(CN(CCN(CC(=O)OCc1ccccc1)Cc1ccccc1O)Cc1ccccc1O)OCc1ccccc1 ZINC000028237037 561909909 /nfs/dbraw/zinc/90/99/09/561909909.db2.gz RCKLNTBCLPODFK-UHFFFAOYSA-N 0 0 568.670 4.889 1 10 KJCFRN CCCCCOC(=O)CN(CCN(CC(=O)OCCCCC)Cc1ccccc1O)Cc1ccccc1O ZINC000028238967 561910241 /nfs/dbraw/zinc/91/02/41/561910241.db2.gz KTPHTVBUSKLNQU-UHFFFAOYSA-N 0 0 528.690 4.869 1 10 KJCFRN COc1cc2c(cc1OCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O ZINC000028360665 561916740 /nfs/dbraw/zinc/91/67/40/561916740.db2.gz ADARSSFXKXFVSR-SFHVURJKSA-N 0 0 537.572 4.589 1 10 KJCFRN COc1cc2c(cc1OCCCCC(=O)Nc1cccc3c1C(=O)c1ccccc1C3=O)N=C[C@@H]1CCCN1C2=O ZINC000028362834 561917041 /nfs/dbraw/zinc/91/70/41/561917041.db2.gz RPLCZGUZTHHZGC-IBGZPJMESA-N 0 0 551.599 4.979 1 10 KJCFRN COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1 ZINC000028383707 561920641 /nfs/dbraw/zinc/92/06/41/561920641.db2.gz VFKHSDASMMPEJK-NWWLCHBLSA-N 0 0 699.801 4.946 1 10 KJCFRN Nc1ccc(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 ZINC000028388226 561921664 /nfs/dbraw/zinc/92/16/64/561921664.db2.gz PKGAAYMOKLBOQI-NKWGNMMSSA-N 0 0 617.790 4.656 1 10 KJCFRN Nc1ccc(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 ZINC000028388234 561921656 /nfs/dbraw/zinc/92/16/56/561921656.db2.gz PKGAAYMOKLBOQI-UEJWSEHCSA-N 0 0 617.790 4.656 1 10 KJCFRN Nc1ccc(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 ZINC000028388240 561921666 /nfs/dbraw/zinc/92/16/66/561921666.db2.gz PKGAAYMOKLBOQI-OKBXLUEQSA-N 0 0 617.790 4.656 1 10 KJCFRN Nc1ccc(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 ZINC000028388248 561921680 /nfs/dbraw/zinc/92/16/80/561921680.db2.gz PKGAAYMOKLBOQI-ADMYAQOWSA-N 0 0 617.790 4.656 1 10 KJCFRN COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1 ZINC000028394554 561922919 /nfs/dbraw/zinc/92/29/19/561922919.db2.gz IKYHVERUGYGWNP-NWWLCHBLSA-N 0 0 669.775 4.938 1 10 KJCFRN CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028520667 561928991 /nfs/dbraw/zinc/92/89/91/561928991.db2.gz YIZWWKPQHCWRFE-HHHXNRCGSA-N 0 0 510.604 4.994 1 10 KJCFRN CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028520669 561928933 /nfs/dbraw/zinc/92/89/33/561928933.db2.gz YIZWWKPQHCWRFE-MHZLTWQESA-N 0 0 510.604 4.994 1 10 KJCFRN O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1)N=NC1C(=O)Nc2ccccc21 ZINC000028529371 561934051 /nfs/dbraw/zinc/93/40/51/561934051.db2.gz FLCFJWQGRBDSBF-QNEJGDQOSA-N 0 0 598.081 4.744 1 10 KJCFRN CCOc1ccc(S(=O)(=O)N(CC(=O)N=NC2C(=O)Nc3ccc([N+](=O)[O-])cc32)c2ccccc2)cc1 ZINC000028563046 561935374 /nfs/dbraw/zinc/93/53/74/561935374.db2.gz REDMLZJTYWNRQH-CYYJNZCTSA-N 0 0 523.527 4.686 1 10 KJCFRN CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O ZINC000028712569 561953175 /nfs/dbraw/zinc/95/31/75/561953175.db2.gz HUADITLKOCMHSB-OPVGUIJKSA-N 0 0 672.737 4.549 1 10 KJCFRN CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6cc(F)cc(F)c6)O5)cc4)CC3)cc2)c1=O ZINC000028759300 561957607 /nfs/dbraw/zinc/95/76/07/561957607.db2.gz CIHKAHWNUSSOPJ-SEWFUGIKSA-N 0 0 672.737 4.549 1 10 KJCFRN CC[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6cc(F)cc(F)c6)O5)cc4)CC3)cc2)c1=O ZINC000028759303 561957589 /nfs/dbraw/zinc/95/75/89/561957589.db2.gz CIHKAHWNUSSOPJ-LPEVBWTKSA-N 0 0 672.737 4.549 1 10 KJCFRN Oc1ccccc1CNc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000029046794 561992965 /nfs/dbraw/zinc/99/29/65/561992965.db2.gz ICPARACUFIJBAS-LJAQVGFWSA-N 0 0 529.547 4.903 1 10 KJCFRN Oc1ccccc1CNc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 ZINC000029046797 561992981 /nfs/dbraw/zinc/99/29/81/561992981.db2.gz ICPARACUFIJBAS-GDLZYMKVSA-N 0 0 529.547 4.903 1 10 KJCFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](N=[N+]=[N-])[C@@H]2F)c(=O)[nH]c1=O ZINC000029395400 562018399 /nfs/dbraw/zinc/01/83/99/562018399.db2.gz ROMMFHSLNJIJCT-SPGPFUFCSA-N 0 0 527.556 4.768 1 10 KJCFRN Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](F)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O ZINC000029395592 562018493 /nfs/dbraw/zinc/01/84/93/562018493.db2.gz HANXRJQYPQZYCW-HIQYAUPDSA-N 0 0 527.556 4.768 1 10 KJCFRN Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000029483725 562027874 /nfs/dbraw/zinc/02/78/74/562027874.db2.gz DVCHBDGKUCTIEM-UHFFFAOYSA-N 0 0 531.611 4.934 1 10 KJCFRN C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2F)C[C@H](C)O1 ZINC000034417666 562039006 /nfs/dbraw/zinc/03/90/06/562039006.db2.gz DFMFBKHBACRILC-IYBDPMFKSA-N 0 0 503.983 4.520 1 10 KJCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1CSc1ccc(OC)c(OC)c1 ZINC000040380331 562073478 /nfs/dbraw/zinc/07/34/78/562073478.db2.gz SDGPRDQGSPLZMW-UHFFFAOYSA-N 0 0 509.584 4.680 1 10 KJCFRN CC(=O)Nc1ccc(NCC(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040404604 562074807 /nfs/dbraw/zinc/07/48/07/562074807.db2.gz IZDHABHXDWWIPZ-DEOSSOPVSA-N 0 0 519.945 4.778 1 10 KJCFRN CC(=O)Nc1ccc(NCC(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040404608 562074785 /nfs/dbraw/zinc/07/47/85/562074785.db2.gz IZDHABHXDWWIPZ-XMMPIXPASA-N 0 0 519.945 4.778 1 10 KJCFRN COc1cc(/C=C2/SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3O)=NC2=O)cc(OC)c1O ZINC000040406068 562074994 /nfs/dbraw/zinc/07/49/94/562074994.db2.gz YXYPAHMTJNXFTE-PGLVWIQMSA-N 0 0 501.564 4.937 1 10 KJCFRN COc1cc(/C=C2/SC(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3O)=NC2=O)cc(OC)c1O ZINC000040406071 562074997 /nfs/dbraw/zinc/07/49/97/562074997.db2.gz YXYPAHMTJNXFTE-LSCMLXDISA-N 0 0 501.564 4.937 1 10 KJCFRN CC(=O)c1ccc(OCC(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040411642 562075317 /nfs/dbraw/zinc/07/53/17/562075317.db2.gz XZQDKXCJHCQIHR-DEOSSOPVSA-N 0 0 505.914 4.989 1 10 KJCFRN CC(=O)c1ccc(OCC(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040411645 562075286 /nfs/dbraw/zinc/07/52/86/562075286.db2.gz XZQDKXCJHCQIHR-XMMPIXPASA-N 0 0 505.914 4.989 1 10 KJCFRN COc1ccc([C@H](NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040412551 562075291 /nfs/dbraw/zinc/07/52/91/562075291.db2.gz PISJWYJSKCMTJD-VWLOTQADSA-N 0 0 505.958 4.845 1 10 KJCFRN COc1ccc([C@@H](NC(=O)COc2ccc(NC(C)=O)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040412554 562075339 /nfs/dbraw/zinc/07/53/39/562075339.db2.gz PISJWYJSKCMTJD-RUZDIDTESA-N 0 0 505.958 4.845 1 10 KJCFRN CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)C12C(=O)c1ccccc1C2=O ZINC000040919242 562084594 /nfs/dbraw/zinc/08/45/94/562084594.db2.gz YZZBFSBVPIOYKU-MUAVYFROSA-N 0 0 505.530 4.739 1 10 KJCFRN O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1O ZINC000040919270 562084571 /nfs/dbraw/zinc/08/45/71/562084571.db2.gz JFZKUTKMFFXTCO-QFIPXVFZSA-N 0 0 508.328 4.896 1 10 KJCFRN O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Br)c2cccnc2c1O ZINC000040919271 562084574 /nfs/dbraw/zinc/08/45/74/562084574.db2.gz JFZKUTKMFFXTCO-JOCHJYFZSA-N 0 0 508.328 4.896 1 10 KJCFRN CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)ccc2c1=O ZINC000040973091 562086936 /nfs/dbraw/zinc/08/69/36/562086936.db2.gz AYTRQBCIXWLXSW-UHFFFAOYSA-N 0 0 512.610 4.554 1 10 KJCFRN COC(=O)c1c(-c2cc(O)c(O)cc2O)c(-c2cc(OC)ccc2OC)c2n1CCc1cc(O)c(OC)cc1-2 ZINC000043524319 562649006 /nfs/dbraw/zinc/64/90/06/562649006.db2.gz WIBUAWIVSODGBX-UHFFFAOYSA-N 0 0 533.533 4.680 1 10 KJCFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](OCCOC(=O)CCCC[C@@H]1SC[C@H]3NC(=O)N[C@@H]31)C2(C)C ZINC000043543842 562649432 /nfs/dbraw/zinc/64/94/32/562649432.db2.gz BNPVUUNNFODSRZ-QILISPFLSA-N 0 0 580.703 4.512 1 10 KJCFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](OCCOC(=O)CCCC[C@@H]1SC[C@H]3NC(=O)N[C@H]31)C2(C)C ZINC000043543844 562649437 /nfs/dbraw/zinc/64/94/37/562649437.db2.gz BNPVUUNNFODSRZ-FYBXHKAZSA-N 0 0 580.703 4.512 1 10 KJCFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCC[C@H](CCl)C3)ccc(NCCN3CCC[C@H](CCl)C3)c21 ZINC000043543894 562649505 /nfs/dbraw/zinc/64/95/05/562649505.db2.gz CRZUFJDCSXUOTP-WOJBJXKFSA-N 0 0 589.564 4.599 1 10 KJCFRN C[C@]1(COc2ccc(N3CCC(Oc4cccc(OC(F)(F)F)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000043544007 562649580 /nfs/dbraw/zinc/64/95/80/562649580.db2.gz URBKOGAJOULABR-XMMPIXPASA-N 0 0 534.491 4.968 1 10 KJCFRN O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000043552618 562649644 /nfs/dbraw/zinc/64/96/44/562649644.db2.gz NOTNQGDHIPDABL-UHFFFAOYSA-N 0 0 587.986 4.690 1 10 KJCFRN O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000044018329 562651486 /nfs/dbraw/zinc/65/14/86/562651486.db2.gz BOFYHEINUMXVSB-UHFFFAOYSA-N 0 0 602.013 4.686 1 10 KJCFRN C[C@]1(COc2ccc(N3CCC(Oc4ccccc4OC(F)(F)F)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000044031654 562651560 /nfs/dbraw/zinc/65/15/60/562651560.db2.gz HZTGKTMOKDPIKN-XMMPIXPASA-N 0 0 534.491 4.968 1 10 KJCFRN CNC(=S)N(C)CCNc1c2ccccc2[nH+]c2c(C(=O)NCCCCNC(=O)Nc3ccccc3)cccc12 ZINC000044032172 562651758 /nfs/dbraw/zinc/65/17/58/562651758.db2.gz UVRUIXADJGTBDV-UHFFFAOYSA-N 0 0 557.724 4.568 1 10 KJCFRN O=C(NCCC[NH+]1CCCCC1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000045496079 562662691 /nfs/dbraw/zinc/66/26/91/562662691.db2.gz KZLRUEFFWHYSAT-UHFFFAOYSA-N 0 0 520.655 4.716 1 10 KJCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2CN2CCOCC2)nc1CSc1ccc(F)c(F)c1 ZINC000045497444 562662703 /nfs/dbraw/zinc/66/27/03/562662703.db2.gz RUPHPKYDUQTZHG-UHFFFAOYSA-N 0 0 504.555 4.528 1 10 KJCFRN CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(C(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 ZINC000049046908 562663708 /nfs/dbraw/zinc/66/37/08/562663708.db2.gz BBGHGXDFMUZCHT-UHFFFAOYSA-N 0 0 520.435 4.808 1 10 KJCFRN C[C@@H](c1ccncc1)N1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Br)CC1 ZINC000049054837 562663888 /nfs/dbraw/zinc/66/38/88/562663888.db2.gz HIITXBGCPLLMTN-KRWDZBQOSA-N 0 0 506.452 4.732 1 10 KJCFRN C[C@H](c1ccncc1)N1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Br)CC1 ZINC000049054840 562663849 /nfs/dbraw/zinc/66/38/49/562663849.db2.gz HIITXBGCPLLMTN-QGZVFWFLSA-N 0 0 506.452 4.732 1 10 KJCFRN Cc1ccc(NC(=O)C2=C(C)NC(Nc3ccc([N+](=O)[O-])cc3Cl)=N[C@@H]2c2ccc(O)cc2O)cc1 ZINC000049110549 562664540 /nfs/dbraw/zinc/66/45/40/562664540.db2.gz FZNFCLCTTNGMQK-HSZRJFAPSA-N 0 0 507.934 4.993 1 10 KJCFRN Cc1ccc(NC(=O)C2=C(C)NC(Nc3ccc([N+](=O)[O-])cc3Cl)=N[C@H]2c2ccc(O)cc2O)cc1 ZINC000049110551 562664571 /nfs/dbraw/zinc/66/45/71/562664571.db2.gz FZNFCLCTTNGMQK-QHCPKHFHSA-N 0 0 507.934 4.993 1 10 KJCFRN CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5cccc(Cl)c5)CC4)c3[nH]2)cc1 ZINC000049115455 562664724 /nfs/dbraw/zinc/66/47/24/562664724.db2.gz BQAVMICMINLKRC-UHFFFAOYSA-N 0 0 524.456 4.758 1 10 KJCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)N=C(Nc2ccc([N+](=O)[O-])cc2Cl)N1 ZINC000049780277 562681597 /nfs/dbraw/zinc/68/15/97/562681597.db2.gz NXGCQLHYEBASEL-QFIPXVFZSA-N 0 0 538.904 4.593 1 10 KJCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)N=C(Nc2ccc([N+](=O)[O-])cc2Cl)N1 ZINC000049780278 562681596 /nfs/dbraw/zinc/68/15/96/562681596.db2.gz NXGCQLHYEBASEL-JOCHJYFZSA-N 0 0 538.904 4.593 1 10 KJCFRN CC[C@@H](C)C(=O)O[C@]1(c2ccc3c(c2O)C(=O)c2c(C)c(C(=O)OC)c(O)cc2C3=O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc21 ZINC000049844728 562688569 /nfs/dbraw/zinc/68/85/69/562688569.db2.gz LUBCWELSQUOSLN-RBUIJVNLSA-N 0 0 708.672 4.900 1 10 in-vitro KJCFRN CC[C@H](C)C(=O)O[C@]1(c2ccc3c(c2O)C(=O)c2c(C)c(C(=O)OC)c(O)cc2C3=O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc21 ZINC000049844729 562688558 /nfs/dbraw/zinc/68/85/58/562688558.db2.gz LUBCWELSQUOSLN-KUBPMLONSA-N 0 0 708.672 4.900 1 10 in-vitro KJCFRN CC[C@@H](C)C(=O)O[C@@]1(c2ccc3c(c2O)C(=O)c2c(C)c(C(=O)OC)c(O)cc2C3=O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc21 ZINC000049844730 562688561 /nfs/dbraw/zinc/68/85/61/562688561.db2.gz LUBCWELSQUOSLN-LEQGMCFWSA-N 0 0 708.672 4.900 1 10 in-vitro KJCFRN CC[C@H](C)C(=O)O[C@@]1(c2ccc3c(c2O)C(=O)c2c(C)c(C(=O)OC)c(O)cc2C3=O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc21 ZINC000049844731 562688559 /nfs/dbraw/zinc/68/85/59/562688559.db2.gz LUBCWELSQUOSLN-VZTZRKKHSA-N 0 0 708.672 4.900 1 10 in-vitro KJCFRN CCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br ZINC000049867643 562689584 /nfs/dbraw/zinc/68/95/84/562689584.db2.gz YJGSNOSAXNQODO-UHFFFAOYSA-N 0 0 527.003 4.924 1 10 KJCFRN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1)c1cccc(Br)c1 ZINC000049872204 562689839 /nfs/dbraw/zinc/68/98/39/562689839.db2.gz HYLMKZGTSAHCOL-UHFFFAOYSA-N 0 0 546.262 4.813 1 10 KJCFRN O=C(NCCC[N@H+]1CCC[C@H](F)C1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877933 562690380 /nfs/dbraw/zinc/69/03/80/562690380.db2.gz GOZNVRMZHQLGIB-QFIPXVFZSA-N 0 0 538.645 4.664 1 10 KJCFRN O=C(NCCC[N@H+]1CCC[C@@H](F)C1)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000049877935 562690361 /nfs/dbraw/zinc/69/03/61/562690361.db2.gz GOZNVRMZHQLGIB-JOCHJYFZSA-N 0 0 538.645 4.664 1 10 KJCFRN COC(=O)c1c(C)c2c(cc1O)C(=O)c1ccc([C@]3(OC(=O)C(C)C)c4cccc(O)c4C(=O)c4c(C)c(C(=O)OC)c(O)cc43)c(O)c1C2=O ZINC000049889227 562691900 /nfs/dbraw/zinc/69/19/00/562691900.db2.gz OWDCXJMCKGCGEQ-KXQOOQHDSA-N 0 0 694.645 4.510 1 10 in-vitro KJCFRN COC(=O)c1c(C)c2c(cc1O)C(=O)c1ccc([C@@]3(OC(=O)C(C)C)c4cccc(O)c4C(=O)c4c(C)c(C(=O)OC)c(O)cc43)c(O)c1C2=O ZINC000049889228 562691891 /nfs/dbraw/zinc/69/18/91/562691891.db2.gz OWDCXJMCKGCGEQ-LHEWISCISA-N 0 0 694.645 4.510 1 10 in-vitro KJCFRN CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1 ZINC000049889541 562692204 /nfs/dbraw/zinc/69/22/04/562692204.db2.gz VODMJPREHQOPQE-OEXBRQEPSA-N 0 0 680.843 4.589 1 10 KJCFRN CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)CC1CC1 ZINC000049898617 562692708 /nfs/dbraw/zinc/69/27/08/562692708.db2.gz RUQGMTDJBVPQNN-HZQVXLEISA-N 0 0 692.854 4.733 1 10 KJCFRN O=C(COc1ccccc1/N=N/c1ccccc1OCC(=O)NCC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1 ZINC000053295324 562697357 /nfs/dbraw/zinc/69/73/57/562697357.db2.gz RNVXPYOERMCHSP-HEFFKOSUSA-N 0 0 624.650 4.579 1 10 KJCFRN CCOC(=O)c1c(C[S@@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c21 ZINC000059422427 562702028 /nfs/dbraw/zinc/70/20/28/562702028.db2.gz CSXGPPHJUHQYNZ-DHUJRADRSA-N 0 0 566.424 4.962 1 10 KJCFRN CCOC(=O)c1c(C[S@](=O)c2ccc(F)c(F)c2)n(C)c2cc(Br)c(O)c(Cn3ccnc3C)c21 ZINC000059422429 562702025 /nfs/dbraw/zinc/70/20/25/562702025.db2.gz CSXGPPHJUHQYNZ-PGUFJCEWSA-N 0 0 566.424 4.962 1 10 KJCFRN COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OC[C@H](O)CO ZINC000063298141 562704454 /nfs/dbraw/zinc/70/44/54/562704454.db2.gz GKYOHKSBYDSKLB-HHHXNRCGSA-N 0 0 611.695 4.862 1 10 KJCFRN COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1OC[C@@H](O)CO ZINC000063298143 562704457 /nfs/dbraw/zinc/70/44/57/562704457.db2.gz GKYOHKSBYDSKLB-MHZLTWQESA-N 0 0 611.695 4.862 1 10 KJCFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1cccc(Br)c1)C21C(=O)c2ccccc2C1=O ZINC000064549805 562708147 /nfs/dbraw/zinc/70/81/47/562708147.db2.gz VBCLACDWCVNJEV-BERHBOFZSA-N 0 0 576.428 4.743 1 10 KJCFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)C21C(=O)c2ccccc2C1=O ZINC000064549961 562708189 /nfs/dbraw/zinc/70/81/89/562708189.db2.gz LUQQQWZYPBQUNM-BERHBOFZSA-N 0 0 531.977 4.634 1 10 KJCFRN COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)C23C(=O)c2ccccc2C3=O)cc1 ZINC000064549980 562708182 /nfs/dbraw/zinc/70/81/82/562708182.db2.gz KGIKSZVVXJKNNN-LXWOLXCRSA-N 0 0 517.006 4.734 1 10 KJCFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Br)cc1)C21C(=O)c2ccccc2C1=O ZINC000064550094 562708217 /nfs/dbraw/zinc/70/82/17/562708217.db2.gz HPYFUEWRZNOVHV-BERHBOFZSA-N 0 0 576.428 4.743 1 10 KJCFRN O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Br)C21C(=O)c2ccccc2C1=O ZINC000064560250 562708474 /nfs/dbraw/zinc/70/84/74/562708474.db2.gz LDNJUOREFKXDGC-BERHBOFZSA-N 0 0 531.431 4.834 1 10 KJCFRN O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)C21C(=O)c2ccccc2C1=O ZINC000064573420 562708659 /nfs/dbraw/zinc/70/86/59/562708659.db2.gz MMJDYWRMICDEIF-BERHBOFZSA-N 0 0 531.977 4.634 1 10 KJCFRN COc1cc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)C23C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000064573611 562708699 /nfs/dbraw/zinc/70/86/99/562708699.db2.gz GRVLDQHQVNGPBT-DHXKCHKJSA-N 0 0 577.058 4.751 1 10 KJCFRN COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)C23C(=O)c2ccccc2C3=O)cc1OC ZINC000064573697 562708720 /nfs/dbraw/zinc/70/87/20/562708720.db2.gz TWWYSODVFZIKDC-OYYXRSNLSA-N 0 0 547.032 4.743 1 10 KJCFRN COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000064600146 562708866 /nfs/dbraw/zinc/70/88/66/562708866.db2.gz AOLXDXDYQASKFZ-UADVTRIOSA-N 0 0 625.697 4.549 1 10 KJCFRN COc1c(C)c(O)c2c(c1-c1c(OC)c(C)c(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C(=O)c1cc(C)cc(O)c1C2=O ZINC000069482150 291867942 /nfs/dbraw/zinc/86/79/42/291867942.db2.gz XGFYSVRZBZCDAV-UHFFFAOYSA-N 0 0 594.572 4.978 1 10 biogenic,in-vitro KJCFRN CCN(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071332347 562719381 /nfs/dbraw/zinc/71/93/81/562719381.db2.gz QPNCKJILPKFHFA-UHFFFAOYSA-N 0 0 596.065 4.693 1 10 KJCFRN COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1 ZINC000072153841 562730140 /nfs/dbraw/zinc/73/01/40/562730140.db2.gz IOVKSLQPMLNGPI-SLPAIBBYSA-N 0 0 663.771 4.953 1 10 KJCFRN CC(C)OC(=O)Cn1cc2c3c1cccc3C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2 ZINC000072177405 562731789 /nfs/dbraw/zinc/73/17/89/562731789.db2.gz RNXRZAYVPFEIRJ-AJTFRIOCSA-N 0 0 526.637 4.687 1 10 KJCFRN Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/N=N/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 ZINC000073141319 562733731 /nfs/dbraw/zinc/73/37/31/562733731.db2.gz SBMAEJKUHNXVGG-XQQUEIPISA-N 0 0 633.713 4.894 1 10 KJCFRN Cc1cc(C=C2SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccc(-c2nn[nH]n2)c1 ZINC000073156695 562733847 /nfs/dbraw/zinc/73/38/47/562733847.db2.gz GGSXYHPFPKXKIS-JAIQZWGSSA-N 0 0 503.569 4.588 1 10 KJCFRN CCCN(CCC)CC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN(CCC)CCC)cccc1C2=O ZINC000073280212 562737412 /nfs/dbraw/zinc/73/74/12/562737412.db2.gz MFBOAJCPWFEDRH-UHFFFAOYSA-N 0 0 520.674 4.583 1 10 KJCFRN Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCC[NH+](C)C)cccc43)cc2)n1 ZINC000073352564 562738286 /nfs/dbraw/zinc/73/82/86/562738286.db2.gz OVLGKUCOUVDMIU-UHFFFAOYSA-N 0 0 569.691 4.631 1 10 KJCFRN Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCC[NH+](C)C)cccc43)cc2)no1 ZINC000073370464 562738379 /nfs/dbraw/zinc/73/83/79/562738379.db2.gz MEPBXVRLHNVDKZ-UHFFFAOYSA-N 0 0 544.637 4.520 1 10 KJCFRN COc1ccc([C@@H]2CC(c3c(C)c(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000082153308 562740169 /nfs/dbraw/zinc/74/01/69/562740169.db2.gz JKZPIUFBHOTKMF-FQEVSTJZSA-N 0 0 516.019 4.683 1 10 KJCFRN COc1ccc([C@H]2CC(c3c(C)c(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000082153311 562740142 /nfs/dbraw/zinc/74/01/42/562740142.db2.gz JKZPIUFBHOTKMF-HXUWFJFHSA-N 0 0 516.019 4.683 1 10 KJCFRN COc1cc([C@@H]2CC(c3c(C)c(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC ZINC000082153314 562740155 /nfs/dbraw/zinc/74/01/55/562740155.db2.gz JNCDJMZMYKUCFT-FQEVSTJZSA-N 0 0 546.045 4.691 1 10 KJCFRN COc1cc([C@H]2CC(c3c(C)c(Cl)c(C)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC ZINC000082153316 562740140 /nfs/dbraw/zinc/74/01/40/562740140.db2.gz JNCDJMZMYKUCFT-HXUWFJFHSA-N 0 0 546.045 4.691 1 10 KJCFRN Cc1ccc(C(=O)Nc2c(NC(=O)CN(C)CCc3ccccn3)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000082155507 562740602 /nfs/dbraw/zinc/74/06/02/562740602.db2.gz PULBHJYQUNHMHN-UHFFFAOYSA-N 0 0 532.600 4.531 1 10 KJCFRN CCO[P@](=O)([O-])[C@@H]([NH2+]CCCCCC[NH2+][C@H](c1ccccc1O)[P@@](=O)([O-])OCC)c1ccccc1O ZINC000082156139 562740698 /nfs/dbraw/zinc/74/06/98/562740698.db2.gz WZCSYHAZVLFUOB-PSWAGMNNSA-N 0 0 544.522 4.979 1 10 KJCFRN Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(c4ccccc4)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000082157013 562740800 /nfs/dbraw/zinc/74/08/00/562740800.db2.gz UYSUXZGNUQDSBP-UHFFFAOYSA-N 0 0 558.638 4.783 1 10 KJCFRN CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000082157182 562740867 /nfs/dbraw/zinc/74/08/67/562740867.db2.gz YKCAIXUKUUOOSX-FLVGQNKLSA-N 0 0 525.696 4.680 1 10 KJCFRN CCCc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000082157184 562740869 /nfs/dbraw/zinc/74/08/69/562740869.db2.gz FUFBYVPUMKJSBV-FDJRJZQMSA-N 0 0 545.686 4.813 1 10 KJCFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([N+]([O-])(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000082175235 717135322 /nfs/dbraw/zinc/13/53/22/717135322.db2.gz YYEDQXYOGYFXSQ-UJLOZYKFSA-N 0 0 723.775 4.785 1 10 KJCFRN COc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1 ZINC000084603624 562744189 /nfs/dbraw/zinc/74/41/89/562744189.db2.gz KTZNASBUQWXEGG-UHFFFAOYSA-N 0 0 507.598 4.735 1 10 KJCFRN COc1ccc2cc([C@H](C)C(=O)OCCOC(=O)c3cc(OC(C)=O)c4c(c3)C(=O)c3cccc(OC(C)=O)c3C4=O)ccc2c1 ZINC000084652145 562746438 /nfs/dbraw/zinc/74/64/38/562746438.db2.gz IEZVUOGZKOJOLL-SFHVURJKSA-N 0 0 624.598 4.978 1 10 KJCFRN COc1ccc2cc([C@@H](C)C(=O)OCCOC(=O)c3cc(OC(C)=O)c4c(c3)C(=O)c3cccc(OC(C)=O)c3C4=O)ccc2c1 ZINC000084652146 562746462 /nfs/dbraw/zinc/74/64/62/562746462.db2.gz IEZVUOGZKOJOLL-GOSISDBHSA-N 0 0 624.598 4.978 1 10 KJCFRN CC(C)Cc1ccc([C@@H](C)C(=O)OCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1 ZINC000084653873 562747043 /nfs/dbraw/zinc/74/70/43/562747043.db2.gz DEHADMOVTQEUKY-QGZVFWFLSA-N 0 0 516.546 4.575 1 10 KJCFRN CC(C)Cc1ccc([C@H](C)C(=O)OCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1 ZINC000084653874 562747057 /nfs/dbraw/zinc/74/70/57/562747057.db2.gz DEHADMOVTQEUKY-KRWDZBQOSA-N 0 0 516.546 4.575 1 10 KJCFRN CC(C)Cc1ccc([C@@H](C)C(=O)OCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1 ZINC000084653875 562747066 /nfs/dbraw/zinc/74/70/66/562747066.db2.gz ZXLHTNIQEOZIJD-LJQANCHMSA-N 0 0 560.599 4.592 1 10 KJCFRN CC(C)Cc1ccc([C@H](C)C(=O)OCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1 ZINC000084653876 562747060 /nfs/dbraw/zinc/74/70/60/562747060.db2.gz ZXLHTNIQEOZIJD-IBGZPJMESA-N 0 0 560.599 4.592 1 10 KJCFRN COc1ccc(-c2ccc(S(=O)(=O)Nc3cc(Sc4nn[nH]n4)c(O)c4ccccc34)cc2)cc1 ZINC000084654721 562747323 /nfs/dbraw/zinc/74/73/23/562747323.db2.gz WSVIZTGUIZQNCQ-UHFFFAOYSA-N 0 0 505.581 4.686 1 10 KJCFRN NC(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCOCC5)cc4)C3=O)o2)c1 ZINC000084705102 562749877 /nfs/dbraw/zinc/74/98/77/562749877.db2.gz LBWNYKJJLDNZAH-BWAHOGKJSA-N 0 0 549.674 4.552 1 10 KJCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000084706355 562749965 /nfs/dbraw/zinc/74/99/65/562749965.db2.gz IBNBSBJPJAYVDA-UHFFFAOYSA-N 0 0 537.435 4.734 1 10 KJCFRN COc1ccc2cc([C@H](C)C(=O)OCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)ccc2c1 ZINC000084756964 562752325 /nfs/dbraw/zinc/75/23/25/562752325.db2.gz ZXEFBDPCKSQMFW-INIZCTEOSA-N 0 0 540.524 4.539 1 10 KJCFRN COc1ccc2cc([C@@H](C)C(=O)OCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)ccc2c1 ZINC000084756966 562752356 /nfs/dbraw/zinc/75/23/56/562752356.db2.gz ZXEFBDPCKSQMFW-MRXNPFEDSA-N 0 0 540.524 4.539 1 10 KJCFRN CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)CC3=CC[C@]12O ZINC000084757846 562752477 /nfs/dbraw/zinc/75/24/77/562752477.db2.gz ACYOGIQOMBZNMZ-LXNLMVBASA-N 0 0 652.781 4.660 1 10 KJCFRN COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OCc3cccc(CO)c3)cc(O)c(c2-5)[C@H](O)N4)cc(OC)c1O ZINC000085567521 560070399 /nfs/dbraw/zinc/07/03/99/560070399.db2.gz VVQBJWXZPAKFPX-YBURCXCDSA-N 0 0 599.636 4.578 1 10 biogenic,in-vitro KJCFRN COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)[C@@H](O)N4)cc(OC2CCCC2)c1O ZINC000085567567 291870584 /nfs/dbraw/zinc/87/05/84/291870584.db2.gz ATHVLIYJKYXXHO-NJHWDCOCSA-N 0 0 547.604 4.828 1 10 biogenic,in-vitro KJCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C4(O)CCCC4)c3)c(O)c1C2=O ZINC000085593366 291858789 /nfs/dbraw/zinc/85/87/89/291858789.db2.gz HDLFCYFUPFUMDV-HNUMXDRRSA-N 0 0 720.771 4.822 1 10 biogenic,in-vitro KJCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c(O)c1C2=O ZINC000085593428 565149513 /nfs/dbraw/zinc/14/95/13/565149513.db2.gz IDNPPIPFPZALCT-CASJBDPCSA-N 0 0 628.674 4.517 1 10 biogenic,in-vitro KJCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c(O)c1C2=O ZINC000085593452 291858782 /nfs/dbraw/zinc/85/87/82/291858782.db2.gz IWXNRENBYFHNIK-XHGAJZRVSA-N 0 0 664.707 4.645 1 10 biogenic,in-vitro KJCFRN COc1c(O)c(O)c(CO)c2c1C=C[C@H]1[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O[C@H]21 ZINC000085596368 291868224 /nfs/dbraw/zinc/86/82/24/291868224.db2.gz QJJMMXKZCKQBMM-AWWRQYCKSA-N 0 0 510.627 4.921 1 10 biogenic,in-vitro KJCFRN COc1c(O)c(O)c(CO)c([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(CCC(C)C)c3)O2)c1Cc1cc[nH]c1 ZINC000085596378 291867941 /nfs/dbraw/zinc/86/79/41/291867941.db2.gz OCEQVNXXSVDJKC-KHVXQDHOSA-N 0 0 538.661 4.811 1 10 biogenic,in-vitro KJCFRN CCCCCc1cc(CC[C@H]2C[C@@H](O)C[C@@H](c3c(CO)c(O)c(O)c(OC)c3Cc3cc[nH]c3)O2)ccc1O ZINC000085596394 560063470 /nfs/dbraw/zinc/06/34/70/560063470.db2.gz OSXFJZZZUDONMT-KHVXQDHOSA-N 0 0 538.661 4.956 1 10 biogenic,in-vitro KJCFRN COc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OCCc4cccnc4)c3)O2)ccc1O ZINC000085597247 291869633 /nfs/dbraw/zinc/86/96/33/291869633.db2.gz RDORHRBJBDXZCU-ZEVJAHDQSA-N 0 0 523.582 4.613 1 10 biogenic,in-vitro KJCFRN COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2CCCO)c2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625525 291869080 /nfs/dbraw/zinc/86/90/80/291869080.db2.gz CZSLNQSOMSMORU-RPLLCQBOSA-N 0 0 552.664 4.805 1 10 biogenic,in-vitro KJCFRN COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]23CCC[C@H]2CCc2c(N)nccc23)ccc1O ZINC000085625802 560069348 /nfs/dbraw/zinc/06/93/48/560069348.db2.gz JQIIPLZOXDSYET-JIBZPDBRSA-N 0 0 576.690 4.594 1 10 biogenic,in-vitro KJCFRN COc1cc(CCC(=O)[C@H]([C@H](O)CCc2ccc(O)c3c2CCCO3)C2(c3ccnc(N)c3)CCCC2)cc(O)c1O ZINC000085625816 560069354 /nfs/dbraw/zinc/06/93/54/560069354.db2.gz NJMZTYYVXHNTHF-FYBSXPHGSA-N 0 0 576.690 4.738 1 10 biogenic,in-vitro KJCFRN COc1cc(CC[C@@H](O)[C@@H](Cc2cccc(O)c2)C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O ZINC000085625863 560069286 /nfs/dbraw/zinc/06/92/86/560069286.db2.gz TZBFKKNMRIULDX-JWQCQUIFSA-N 0 0 538.637 4.907 1 10 biogenic,in-vitro KJCFRN CC(=O)O[C@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCO ZINC000085627608 291858056 /nfs/dbraw/zinc/85/80/56/291858056.db2.gz LOWUHYFGZJTXNV-AHKZPQOWSA-N 0 0 533.706 4.784 1 10 biogenic,in-vitro KJCFRN CCCCC[C@H](O)C[C@@H](CCc1cc(CN2C[C@H](Cc3ccc(O)cc3)CC2=O)c(O)c(OC)c1)OC(C)=O ZINC000085627675 560068836 /nfs/dbraw/zinc/06/88/36/560068836.db2.gz NDPZFVOOGQMISZ-FQLPYIGMSA-N 0 0 541.685 4.893 1 10 biogenic,in-vitro KJCFRN COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1 ZINC000095542909 562756943 /nfs/dbraw/zinc/75/69/43/562756943.db2.gz ZYBJJWCSOJGVBM-UREOVUFLSA-N 0 0 795.978 4.746 1 10 KJCFRN CCSCCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O ZINC000095550256 562760046 /nfs/dbraw/zinc/76/00/46/562760046.db2.gz UDFNFQQSRYYHTC-XROSTGNSSA-N 0 0 785.953 4.813 1 10 KJCFRN O=C1N=C(NCc2cccc(CNC3=NC(=O)C(=Cc4ccc(O)cc4)S3)c2)SC1=Cc1ccc(O)cc1 ZINC000095561904 562763517 /nfs/dbraw/zinc/76/35/17/562763517.db2.gz NYAAFANUYXDYLA-GACBQCINSA-N 0 0 542.642 4.618 1 10 KJCFRN O=C1N=C(NCCCCCCCNC2=NC(=O)C(=Cc3ccc(O)cc3)S2)SC1=Cc1ccc(O)cc1 ZINC000095562743 562763779 /nfs/dbraw/zinc/76/37/79/562763779.db2.gz QKEFTSSZGOAIHL-IDUDEYGOSA-N 0 0 536.679 4.868 1 10 KJCFRN O=C1N=C(NCCCCCCCNC2=NC(=O)C(=Cc3ccc4c(c3)OCO4)S2)SC1=Cc1ccc2c(c1)OCO2 ZINC000095563753 562764078 /nfs/dbraw/zinc/76/40/78/562764078.db2.gz QPYNMNGPZWKPGC-MQDDAKQZSA-N 0 0 592.699 4.915 1 10 KJCFRN O=C1N=C(NC[C@@H]2CCC[C@H](CNC3=NC(=O)C(=Cc4ccc(O)cc4)S3)C2)SC1=Cc1ccc(O)cc1 ZINC000095563826 562764101 /nfs/dbraw/zinc/76/41/01/562764101.db2.gz DDOKSPNPLVFUTL-ZYYOFHRQSA-N 0 0 548.690 4.724 1 10 KJCFRN O=S(=O)(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1ccc(O)c(O)c1 ZINC000095584283 562773212 /nfs/dbraw/zinc/77/32/12/562773212.db2.gz BNJSUTVRLMSWEM-UHFFFAOYSA-N 0 0 619.512 4.836 1 10 KJCFRN CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Oc3cc(C)ccc3C(C)C)cc1C2=O ZINC000095598028 562777318 /nfs/dbraw/zinc/77/73/18/562777318.db2.gz AQBBEAKWGRUZBY-UHFFFAOYSA-N 0 0 500.503 4.964 1 10 KJCFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095599876 562778427 /nfs/dbraw/zinc/77/84/27/562778427.db2.gz LZRQCLPDICKWHD-CPVANYHMSA-N 0 0 610.217 4.522 1 10 KJCFRN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095604295 562780943 /nfs/dbraw/zinc/78/09/43/562780943.db2.gz LZRQCLPDICKWHD-MBWUYLOXSA-N 0 0 610.217 4.522 1 10 KJCFRN COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](NCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(C)C)c(O)c1 ZINC000095608326 562783471 /nfs/dbraw/zinc/78/34/71/562783471.db2.gz XINFYDIPDLQLLG-UREOVUFLSA-N 0 0 795.978 4.746 1 10 KJCFRN CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(c2ccc(N)cc2)CC1)S(=O)(=O)c1cccc2cnccc21 ZINC000095608640 562783610 /nfs/dbraw/zinc/78/36/10/562783610.db2.gz STPVTTJCRTYITC-DHUJRADRSA-N 0 0 736.876 4.714 1 10 KJCFRN COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1[C@@H](O)[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C ZINC000095612811 562785839 /nfs/dbraw/zinc/78/58/39/562785839.db2.gz SHBQGGJCSWKQPW-VFXCYVGXSA-N 0 0 759.853 4.681 1 10 KJCFRN COc1c2c(c(OC(C)=O)c3c1C(=O)c1c(cc(OC(C)=O)c(C)c1OC(C)=O)C3=O)-c1c(cc3cnn(-c4ccccc4)c(=O)c3c1OC(C)=O)CC2 ZINC000095617218 562787915 /nfs/dbraw/zinc/78/79/15/562787915.db2.gz XOSHMBQZBIOKSJ-UHFFFAOYSA-N 0 0 730.682 4.945 1 10 KJCFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000095749813 562788851 /nfs/dbraw/zinc/78/88/51/562788851.db2.gz VUEZAPSQNPGLMR-LSXHNGFESA-N 0 0 707.776 4.773 1 10 KJCFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095846866 562789529 /nfs/dbraw/zinc/78/95/29/562789529.db2.gz KAHNNCGHTWSOBA-CHCBTGSZSA-N 0 0 554.732 4.712 1 10 KJCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(Oc3cccnc3)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O ZINC000096903825 562798053 /nfs/dbraw/zinc/79/80/53/562798053.db2.gz FKOSVBKOBKSLDJ-FPDWOYSRSA-N 0 0 569.298 4.796 1 10 KJCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(Oc3cccnc3)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O ZINC000096903826 562798051 /nfs/dbraw/zinc/79/80/51/562798051.db2.gz FKOSVBKOBKSLDJ-BLDHNJEFSA-N 0 0 569.298 4.796 1 10 KJCFRN C[C@@H](Oc1c[nH]c(=O)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl ZINC000096905626 562798587 /nfs/dbraw/zinc/79/85/87/562798587.db2.gz WJMZJWDZHINWRE-OAHLLOKOSA-N 0 0 520.388 4.727 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@H]3c3ccc(F)cc3)cn4C3CC3)CC2)cc1 ZINC000098082128 562805227 /nfs/dbraw/zinc/80/52/27/562805227.db2.gz AWNBLJOJZFWUJD-XIFFEERXSA-N 0 0 631.705 4.869 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@@H]3c3ccc(F)cc3)cn4C3CC3)CC2)cc1 ZINC000098082129 562805210 /nfs/dbraw/zinc/80/52/10/562805210.db2.gz AWNBLJOJZFWUJD-MGBGTMOVSA-N 0 0 631.705 4.869 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@H]3c3ccccc3[N+](=O)[O-])cn4C3CC3)CC2)cc1 ZINC000098082323 562805257 /nfs/dbraw/zinc/80/52/57/562805257.db2.gz BBSFOGIGVHUGIF-XIFFEERXSA-N 0 0 658.712 4.638 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@@H]3c3ccccc3[N+](=O)[O-])cn4C3CC3)CC2)cc1 ZINC000098082324 562805254 /nfs/dbraw/zinc/80/52/54/562805254.db2.gz BBSFOGIGVHUGIF-MGBGTMOVSA-N 0 0 658.712 4.638 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@H]3c3ccccc3)cn4C3CC3)CC2)cc1 ZINC000098083302 562805428 /nfs/dbraw/zinc/80/54/28/562805428.db2.gz CMJMXKGAMZYKRK-XIFFEERXSA-N 0 0 613.715 4.730 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@@H]3c3ccccc3)cn4C3CC3)CC2)cc1 ZINC000098083303 562805429 /nfs/dbraw/zinc/80/54/29/562805429.db2.gz CMJMXKGAMZYKRK-MGBGTMOVSA-N 0 0 613.715 4.730 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@H]3c3cccc([N+](=O)[O-])c3)cn4C3CC3)CC2)cc1 ZINC000098084075 562805604 /nfs/dbraw/zinc/80/56/04/562805604.db2.gz IRPWNSYYGYNVMN-XIFFEERXSA-N 0 0 658.712 4.638 1 10 KJCFRN COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CS[C@@H]3c3cccc([N+](=O)[O-])c3)cn4C3CC3)CC2)cc1 ZINC000098084076 562805591 /nfs/dbraw/zinc/80/55/91/562805591.db2.gz IRPWNSYYGYNVMN-MGBGTMOVSA-N 0 0 658.712 4.638 1 10 KJCFRN COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cn(C3CC3)c3cc(N4CCN(c5ccc(OC)cc5)CC4)c(F)cc3c2=O)cc1 ZINC000098084295 562805634 /nfs/dbraw/zinc/80/56/34/562805634.db2.gz FZBFYIGLXCKHLU-UUWRZZSWSA-N 0 0 643.741 4.738 1 10 KJCFRN COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cn(C3CC3)c3cc(N4CCN(c5ccc(OC)cc5)CC4)c(F)cc3c2=O)cc1 ZINC000098084296 562805652 /nfs/dbraw/zinc/80/56/52/562805652.db2.gz FZBFYIGLXCKHLU-UMSFTDKQSA-N 0 0 643.741 4.738 1 10 KJCFRN C[NH+](C)CCCNC(=O)c1ccc(C(=O)c2c([O-])n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000101058774 562808960 /nfs/dbraw/zinc/80/89/60/562808960.db2.gz GYUSJHOPPLOKBI-UHFFFAOYSA-N 0 0 553.446 4.939 1 10 KJCFRN CN(C)c1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170599 562814790 /nfs/dbraw/zinc/81/47/90/562814790.db2.gz XWEFSCDKJOCADZ-UKILVPOCSA-N 0 0 529.988 4.530 1 10 KJCFRN CN(C)c1ccc([C@@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@H](c3ccco3)C2(C#N)C#N)cc1 ZINC000103170601 562814796 /nfs/dbraw/zinc/81/47/96/562814796.db2.gz XWEFSCDKJOCADZ-ZCYQVOJMSA-N 0 0 529.988 4.530 1 10 KJCFRN COc1ccc(N2CCN(C(=O)Cc3ccc(CCCN4Cc5cc6ccccc6nc5C4=O)cc3)CC2)cc1 ZINC000103179343 562815226 /nfs/dbraw/zinc/81/52/26/562815226.db2.gz VFTCEQHQRFTLAP-UHFFFAOYSA-N 0 0 534.660 4.723 1 10 KJCFRN COc1ccc(N2CCN(C(=O)Cc3ccc(/C=C/CN4Cc5cc6ccccc6nc5C4=O)cc3)CC2)cc1 ZINC000103180707 562815246 /nfs/dbraw/zinc/81/52/46/562815246.db2.gz PWZMAJPYZQGMHA-SNAWJCMRSA-N 0 0 532.644 4.804 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(C)cc1 ZINC000103236040 562818792 /nfs/dbraw/zinc/81/87/92/562818792.db2.gz BCHPYAUZESKGET-MHZLTWQESA-N 0 0 523.478 4.876 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(C)cc1 ZINC000103236042 562818777 /nfs/dbraw/zinc/81/87/77/562818777.db2.gz BCHPYAUZESKGET-HHHXNRCGSA-N 0 0 523.478 4.876 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(F)c1 ZINC000103236044 562818762 /nfs/dbraw/zinc/81/87/62/562818762.db2.gz AILYAPHQOPAVRP-SANMLTNESA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(F)c1 ZINC000103236046 562818795 /nfs/dbraw/zinc/81/87/95/562818795.db2.gz AILYAPHQOPAVRP-AREMUKBSSA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(F)cc1 ZINC000103236069 562818825 /nfs/dbraw/zinc/81/88/25/562818825.db2.gz YQRDOTNIPQWZCX-SANMLTNESA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(F)cc1 ZINC000103236071 562818783 /nfs/dbraw/zinc/81/87/83/562818783.db2.gz YQRDOTNIPQWZCX-AREMUKBSSA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1F ZINC000103236073 562818747 /nfs/dbraw/zinc/81/87/47/562818747.db2.gz UHPYQCZDDAIUFR-SANMLTNESA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1F ZINC000103236075 562818756 /nfs/dbraw/zinc/81/87/56/562818756.db2.gz UHPYQCZDDAIUFR-AREMUKBSSA-N 0 0 527.441 4.707 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(OC)c1 ZINC000103236093 562818759 /nfs/dbraw/zinc/81/87/59/562818759.db2.gz DOHCPDHSJKWKRU-MHZLTWQESA-N 0 0 539.477 4.577 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(OC)c1 ZINC000103236095 562818780 /nfs/dbraw/zinc/81/87/80/562818780.db2.gz DOHCPDHSJKWKRU-HHHXNRCGSA-N 0 0 539.477 4.577 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1OC ZINC000103236097 562818753 /nfs/dbraw/zinc/81/87/53/562818753.db2.gz HACPXPTUYWMAJV-MHZLTWQESA-N 0 0 539.477 4.577 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1OC ZINC000103236099 562818750 /nfs/dbraw/zinc/81/87/50/562818750.db2.gz HACPXPTUYWMAJV-HHHXNRCGSA-N 0 0 539.477 4.577 1 10 KJCFRN 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CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1cccc(C)c1 ZINC000103237864 562819114 /nfs/dbraw/zinc/81/91/14/562819114.db2.gz FFJRXNUGYGLQAN-HHHXNRCGSA-N 0 0 523.478 4.876 1 10 KJCFRN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)cn1 ZINC000113626356 562826702 /nfs/dbraw/zinc/82/67/02/562826702.db2.gz VOCNRPSKUVPJCF-CALCHBBNSA-N 0 0 518.010 4.828 1 10 KJCFRN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)cn1 ZINC000113626789 562826690 /nfs/dbraw/zinc/82/66/90/562826690.db2.gz DNRBQWDCDFWGSW-HDICACEKSA-N 0 0 500.020 4.689 1 10 KJCFRN CCCS(=O)(=O)N1CCN(c2cc3c(cc2OC)[C@H](C2(c4ccc(Cl)cc4)CCC2)N(S(=O)(=O)CCC)CC3)CC1 ZINC000114978585 562828562 /nfs/dbraw/zinc/82/85/62/562828562.db2.gz RJXSBXRBUSIOSP-GDLZYMKVSA-N 0 0 624.269 4.971 1 10 KJCFRN CCCS(=O)(=O)N1CCN(c2cc3c(cc2OC)[C@@H](C2(c4ccc(Cl)cc4)CCC2)N(S(=O)(=O)CCC)CC3)CC1 ZINC000114978588 562828590 /nfs/dbraw/zinc/82/85/90/562828590.db2.gz RJXSBXRBUSIOSP-LJAQVGFWSA-N 0 0 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CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(OC)cc1 ZINC000169330542 562858736 /nfs/dbraw/zinc/85/87/36/562858736.db2.gz REOBSSNPFVDCEJ-MUUNZHRXSA-N 0 0 553.504 4.636 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(OC)cc1 ZINC000169330544 562858734 /nfs/dbraw/zinc/85/87/34/562858734.db2.gz REOBSSNPFVDCEJ-NDEPHWFRSA-N 0 0 553.504 4.636 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000169331307 562858928 /nfs/dbraw/zinc/85/89/28/562858928.db2.gz LCLRILBUYGZZFB-MUUNZHRXSA-N 0 0 553.504 4.636 1 10 KJCFRN CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1cccc(OC)c1 ZINC000169331310 562858914 /nfs/dbraw/zinc/85/89/14/562858914.db2.gz LCLRILBUYGZZFB-NDEPHWFRSA-N 0 0 553.504 4.636 1 10 KJCFRN CCOP(=O)(OCC)[C@@H](NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccccc1F ZINC000169331312 562858910 /nfs/dbraw/zinc/85/89/10/562858910.db2.gz PDYIYJLWEMSAPA-HHHXNRCGSA-N 0 0 541.468 4.767 1 10 KJCFRN 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