smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cc(S(=O)(=O)N(CCO)CCO)ccc2-c2ccc(S(=O)(=O)N(CCO)CCO)cc21 ZINC000002290243 552088171 /nfs/dbraw/zinc/08/81/71/552088171.db2.gz DRVFYTVIDYJDBZ-UHFFFAOYSA-N 0 0 514.578 -1.151 50 0 KAAARN O=C1c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3c[nH]c(=O)[nH]c3=O)C4=O)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O ZINC000003099962 552287974 /nfs/dbraw/zinc/28/79/74/552287974.db2.gz DQMGSWOJTDSCFU-UHFFFAOYSA-N 0 0 576.459 -1.126 50 0 KAAARN Cn1c(N)c(C(=O)COC(=O)c2cccnc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000003232959 552316026 /nfs/dbraw/zinc/31/60/26/552316026.db2.gz HTLVGNJRFPSUNP-UHFFFAOYSA-N 0 0 545.534 -1.945 50 0 KAAARN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000003264618 552328079 /nfs/dbraw/zinc/32/80/79/552328079.db2.gz BTDQXHBWWVRDFA-UHFFFAOYSA-N 0 0 509.541 -1.147 50 0 KAAARN Cn1c(N)c(C(=O)CSc2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)s2)c(=O)n(C)c1=O ZINC000003309504 552350535 /nfs/dbraw/zinc/35/05/35/552350535.db2.gz HJNGBMOVXLAHSL-UHFFFAOYSA-N 0 0 540.609 -1.553 50 0 KAAARN Cn1c(N)c(C(=O)COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000003364134 552372546 /nfs/dbraw/zinc/37/25/46/552372546.db2.gz PEOCGDWUOBKNRF-DGCLKSJQSA-N 0 0 500.917 -1.130 50 0 KAAARN C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I ZINC000003830947 552419101 /nfs/dbraw/zinc/41/91/01/552419101.db2.gz XQZXYNRDCRIARQ-LURJTMIESA-N 0 0 777.088 -1.014 50 0 fda KAAARN NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000003934113 552423032 /nfs/dbraw/zinc/42/30/32/552423032.db2.gz CWAHAVYVGPRZJU-XUXIUFHCSA-N 0 0 614.617 -5.795 50 0 in-vitro KAAARN CC(C)[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)N1C ZINC000003952216 552423646 /nfs/dbraw/zinc/42/36/46/552423646.db2.gz AMLYAMJWYAIXIA-VWNVYAMZSA-N 0 0 588.666 -1.966 50 0 investigational KAAARN CCOC(=O)CNC(=O)CN1CCOCCOCCN(CC(=O)NCC(=O)OCC)CCOCCOCC1 ZINC000004258064 552453620 /nfs/dbraw/zinc/45/36/20/552453620.db2.gz ASFFMOXNKPVOBX-UHFFFAOYSA-N 0 0 548.634 -1.971 50 0 KAAARN Cn1c2nc(N3CCOCC3)n(CCOCCn3c(N4CCOCC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000005296986 552496804 /nfs/dbraw/zinc/49/68/04/552496804.db2.gz WRQAOUIOFYHHKB-UHFFFAOYSA-N 0 0 572.583 -2.450 50 0 KAAARN CNC(=O)Cn1c(=O)[nH]c(NC)c(C(c2ccc(Cl)cc2)c2c(NC)[nH]c(=O)n(CC(=O)NC)c2=O)c1=O ZINC000008384642 552989654 /nfs/dbraw/zinc/98/96/54/552989654.db2.gz HSXZYTUJLTZODG-UHFFFAOYSA-N 0 0 546.972 -1.204 50 0 KAAARN CC1(C)NC(=O)N(C[C@@H](O)Cn2c(=O)n(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O ZINC000008400553 553004935 /nfs/dbraw/zinc/00/49/35/553004935.db2.gz DHNYXBLTTAVBLW-KFWWJZLASA-N 0 0 681.660 -4.754 50 0 KAAARN CC1(C)NC(=O)N(C[C@@H](O)Cn2c(=O)n(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(C[C@H](O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O ZINC000008400554 553004993 /nfs/dbraw/zinc/00/49/93/553004993.db2.gz DHNYXBLTTAVBLW-RBSFLKMASA-N 0 0 681.660 -4.754 50 0 KAAARN CC1(C)NC(=O)N(C[C@@H](O)Cn2c(=O)n(C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O ZINC000008400556 553005001 /nfs/dbraw/zinc/00/50/01/553005001.db2.gz DHNYXBLTTAVBLW-SOUVJXGZSA-N 0 0 681.660 -4.754 50 0 KAAARN COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CCN(C[C@H](O)CO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426078 553017436 /nfs/dbraw/zinc/01/74/36/553017436.db2.gz KVEVZJBAASMJFF-KRWDZBQOSA-N 0 0 576.607 -1.208 50 0 KAAARN COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CCN(C[C@@H](O)CO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426079 553017504 /nfs/dbraw/zinc/01/75/04/553017504.db2.gz KVEVZJBAASMJFF-QGZVFWFLSA-N 0 0 576.607 -1.208 50 0 KAAARN NC(=O)OC[C@H](O)[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000008551990 553077770 /nfs/dbraw/zinc/07/77/70/553077770.db2.gz YFZNSPMAOIVQRP-YVKGXWRCSA-N 0 0 507.409 -6.638 50 0 KAAARN O=S(=O)(c1ccc2c(c1)C(O)c1cc(S(=O)(=O)N(CCO)CCO)ccc1-2)N(CCO)CCO ZINC000008754105 553135752 /nfs/dbraw/zinc/13/57/52/553135752.db2.gz CLISZUOZOWAION-UHFFFAOYSA-N 0 0 516.594 -1.301 50 0 KAAARN Cn1c(N)c(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000012542288 553390521 /nfs/dbraw/zinc/39/05/21/553390521.db2.gz PEOCGDWUOBKNRF-YPMHNXCESA-N 0 0 500.917 -1.130 50 0 KAAARN Cn1c(N)c(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000012542291 553390455 /nfs/dbraw/zinc/39/04/55/553390455.db2.gz PEOCGDWUOBKNRF-AAEUAGOBSA-N 0 0 500.917 -1.130 50 0 KAAARN Cn1c(N)c(C(=O)COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000012542293 553390516 /nfs/dbraw/zinc/39/05/16/553390516.db2.gz PEOCGDWUOBKNRF-WCQYABFASA-N 0 0 500.917 -1.130 50 0 KAAARN COC(=O)Cn1c(=O)c(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(N)n(Cc2ccccc2)c1=O ZINC000013057637 553443254 /nfs/dbraw/zinc/44/32/54/553443254.db2.gz YUNZTNHDGZOCSD-UHFFFAOYSA-N 0 0 515.479 -1.130 50 0 KAAARN O=C(CN(CC(=O)NCCO)C(=O)CCC(=O)N(CC(=O)NCCO)CC(=O)NCCO)NCCO ZINC000013756556 553488309 /nfs/dbraw/zinc/48/83/09/553488309.db2.gz SLZPLVFTJALWCO-UHFFFAOYSA-N 0 0 520.540 -6.142 50 0 KAAARN Cn1c(SCC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000015307158 553531348 /nfs/dbraw/zinc/53/13/48/553531348.db2.gz BVBVSXALUWIYBT-UHFFFAOYSA-N 0 0 506.570 -1.292 50 0 KAAARN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O ZINC000017654909 553599076 /nfs/dbraw/zinc/59/90/76/553599076.db2.gz DDFLFKTXUWPNMV-UAKAABGRSA-N 0 0 537.537 -1.946 50 0 in-vitro KAAARN CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+])C(=O)[O-] ZINC000017655293 553599298 /nfs/dbraw/zinc/59/92/98/553599298.db2.gz VTCFYKYDKDAJKZ-XHOYROJHSA-N 0 0 619.676 -2.539 50 0 in-vitro KAAARN O=C(CCS(=O)(=O)CCN1CCOCC1)NCNC(=O)CCS(=O)(=O)CCN1CCOCC1 ZINC000019790474 553616437 /nfs/dbraw/zinc/61/64/37/553616437.db2.gz ROPBEFKKKBMRAB-UHFFFAOYSA-N 0 0 512.651 -2.550 50 0 KAAARN CN1CCN(CCS(=O)(=O)CCC(=O)NCCCCCCNC(=O)CCS(=O)(=O)CCN2CCN(C)CC2)CC1 ZINC000022455027 553742741 /nfs/dbraw/zinc/74/27/41/553742741.db2.gz BTEDXCZYBZAXEH-UHFFFAOYSA-N 0 0 608.872 -1.116 50 0 KAAARN CCOC(=O)C(CN1CCN(CC(NC=O)(C(=O)OCC)C(=O)OCC)CC1)(NC=O)C(=O)OCC ZINC000022580335 553747244 /nfs/dbraw/zinc/74/72/44/553747244.db2.gz IIAIAMRTDBGQPE-UHFFFAOYSA-N 0 0 516.548 -2.174 50 0 KAAARN CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CC1 ZINC000022581918 553747186 /nfs/dbraw/zinc/74/71/86/553747186.db2.gz NHIYUNTZPHPSAA-UHFFFAOYSA-N 0 0 540.754 -1.659 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000029747783 553848933 /nfs/dbraw/zinc/84/89/33/553848933.db2.gz KYTDHXNGOWILRC-PMACEKPBSA-N 0 0 588.618 -1.584 50 0 KAAARN COC(=O)CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000029747784 553848888 /nfs/dbraw/zinc/84/88/88/553848888.db2.gz KYTDHXNGOWILRC-VQTJNVASSA-N 0 0 588.618 -1.584 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000029747785 553848881 /nfs/dbraw/zinc/84/88/81/553848881.db2.gz KYTDHXNGOWILRC-UXHICEINSA-N 0 0 588.618 -1.584 50 0 KAAARN COC(=O)CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000029747786 553848941 /nfs/dbraw/zinc/84/89/41/553848941.db2.gz KYTDHXNGOWILRC-WOJBJXKFSA-N 0 0 588.618 -1.584 50 0 KAAARN O[C@H]1[C@@H](COc2nsnc2N2CCOCC2)OCO[C@@H](COc2nsnc2N2CCOCC2)[C@H]1O ZINC000033358366 553955174 /nfs/dbraw/zinc/95/51/74/553955174.db2.gz MDHXOQUTRDJFLS-PYHGIMPFSA-N 0 0 532.601 -1.016 50 0 KAAARN O[C@H]1[C@H](COc2nsnc2N2CCOCC2)OCO[C@@H](COc2nsnc2N2CCOCC2)[C@H]1O ZINC000033358367 553955035 /nfs/dbraw/zinc/95/50/35/553955035.db2.gz MDHXOQUTRDJFLS-ZQDZILKHSA-N 0 0 532.601 -1.016 50 0 KAAARN O[C@H]1[C@@H](COc2nsnc2N2CCOCC2)OCO[C@H](COc2nsnc2N2CCOCC2)[C@H]1O ZINC000033358368 553955001 /nfs/dbraw/zinc/95/50/01/553955001.db2.gz MDHXOQUTRDJFLS-TUVASFSCSA-N 0 0 532.601 -1.016 50 0 KAAARN O[C@H]1[C@H](COc2nsnc2N2CCOCC2)OCO[C@H](COc2nsnc2N2CCOCC2)[C@H]1O ZINC000033358369 553955046 /nfs/dbraw/zinc/95/50/46/553955046.db2.gz MDHXOQUTRDJFLS-NMWPEEMBSA-N 0 0 532.601 -1.016 50 0 KAAARN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)C[NH3+])C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-])C(C)C ZINC000068009799 562715688 /nfs/dbraw/zinc/71/56/88/562715688.db2.gz ORFLZNAGUTZRLQ-ZMBVWFSWSA-N 0 0 725.845 -3.184 50 0 investigational KAAARN NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000068056786 554538203 /nfs/dbraw/zinc/53/82/03/554538203.db2.gz SZQSOKVXBMULDL-VQHLWIOESA-N 0 0 688.742 -1.257 50 0 KAAARN C[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000071788359 553638635 /nfs/dbraw/zinc/63/86/35/553638635.db2.gz HRASXYOWQQTBAQ-RCBQFDQVSA-N 0 0 532.558 -2.742 50 0 KAAARN CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H]1OC(C)=O ZINC000077285587 553658210 /nfs/dbraw/zinc/65/82/10/553658210.db2.gz JUYKRZRMNHWQCD-SKSLZCFZSA-N 0 0 676.625 -1.685 50 0 in-vitro KAAARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC000077285592 553658205 /nfs/dbraw/zinc/65/82/05/553658205.db2.gz JUYKRZRMNHWQCD-LMWPHQNTSA-N 0 0 676.625 -1.685 50 0 in-vitro KAAARN O=C([O-])[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2[C@H](O)CC[C@@]5(O)[C@@H](C3)[N@@H+](CC3CC3)CC[C@]425)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077311528 553662706 /nfs/dbraw/zinc/66/27/06/553662706.db2.gz MZOUDXNTQKTCTC-TXYMGXTCSA-N 0 0 519.547 -1.117 50 0 in-vitro KAAARN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(N)=O ZINC000095543647 553703046 /nfs/dbraw/zinc/70/30/46/553703046.db2.gz CKNPSJOMUQBPLA-WTWMNNMUSA-N 0 0 780.946 -2.106 50 0 in-vitro KAAARN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095628075 553706318 /nfs/dbraw/zinc/70/63/18/553706318.db2.gz NUNBRHVOPFWRRG-RCEFDBTISA-N 0 0 782.896 -1.273 50 0 in-vivo KAAARN CC(=O)OC[C@H]1O[C@@H](NC(=S)N[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000095660852 553706610 /nfs/dbraw/zinc/70/66/10/553706610.db2.gz HQXVZJGPEKDKJC-CDWAOWJDSA-N 0 0 736.702 -1.383 50 0 KAAARN CC(=O)OC[C@@H](OC(C)=O)[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O ZINC000095725740 553710742 /nfs/dbraw/zinc/71/07/42/553710742.db2.gz NFOYUIDCVIFRFS-OZGPDHHMSA-N 0 0 693.608 -1.702 50 0 KAAARN CC(=O)OC[C@@H](OC(C)=O)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(N)=O ZINC000095725741 553710795 /nfs/dbraw/zinc/71/07/95/553710795.db2.gz NFOYUIDCVIFRFS-CEANSXDTSA-N 0 0 693.608 -1.702 50 0 KAAARN Cn1c2nc(N3CCOCC3)n(CCCn3c(N4CCOCC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000096019487 553716355 /nfs/dbraw/zinc/71/63/55/553716355.db2.gz YRDLPSLUJNFFLD-UHFFFAOYSA-N 0 0 542.557 -2.077 50 0 KAAARN O=C(CCN1CCOCC1)N1CN(C(=O)CCN2CCOCC2)CN(C(=O)CCN2CCOCC2)C1 ZINC000096562148 553755561 /nfs/dbraw/zinc/75/55/61/553755561.db2.gz BQZFOBXNLJROQL-UHFFFAOYSA-N 0 0 510.636 -1.475 50 0 KAAARN O=C(COCC(=O)OC(CN1CCOCC1)CN1CCOCC1)OC(CN1CCOCC1)CN1CCOCC1 ZINC000097983099 554007444 /nfs/dbraw/zinc/00/74/44/554007444.db2.gz XLIMMLGQRIRIPZ-UHFFFAOYSA-N 0 0 558.673 -1.845 50 0 KAAARN NC(=O)C1CCN(CCS(=O)(=O)CCC(=O)NCNC(=O)CCS(=O)(=O)CCN2CCC(C(N)=O)CC2)CC1 ZINC000097983281 554008498 /nfs/dbraw/zinc/00/84/98/554008498.db2.gz OOQRTUMITSVQPU-UHFFFAOYSA-N 0 0 594.757 -2.819 50 0 KAAARN NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000097987886 554027883 /nfs/dbraw/zinc/02/78/83/554027883.db2.gz OPWOYIDSZDPUDL-HXUWFJFHSA-N 0 0 554.603 -1.073 50 0 KAAARN NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000097987887 554027817 /nfs/dbraw/zinc/02/78/17/554027817.db2.gz OPWOYIDSZDPUDL-FQEVSTJZSA-N 0 0 554.603 -1.073 50 0 KAAARN Nn1c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)nnc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000098007016 554062441 /nfs/dbraw/zinc/06/24/41/554062441.db2.gz DYHVTOJPTWIZPD-UHFFFAOYSA-N 0 0 582.630 -1.958 50 0 KAAARN O=c1n2n(c(=O)n1-c1ccc(S(=O)(=O)N3CCCN(S(=O)(=O)c4ccc(-n5c(=O)n6n(c5=O)CCC6)cc4)CC3)cc1)CCC2 ZINC000098048351 554161316 /nfs/dbraw/zinc/16/13/16/554161316.db2.gz JUEBIXRXCKAQQD-UHFFFAOYSA-N 0 0 658.719 -1.193 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000100902632 554515002 /nfs/dbraw/zinc/51/50/02/554515002.db2.gz BONFTLOAMVJWKK-JBACZVJFSA-N 0 0 602.645 -1.195 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000100902633 554515068 /nfs/dbraw/zinc/51/50/68/554515068.db2.gz BONFTLOAMVJWKK-GIVPXCGWSA-N 0 0 602.645 -1.195 50 0 KAAARN O=S(=O)([O-])CCc1cc[n+](CCS(=O)(=O)CCS(=O)(=O)CC[n+]2ccc(CCS(=O)(=O)[O-])cc2)cc1 ZINC000101022708 554562261 /nfs/dbraw/zinc/56/22/61/554562261.db2.gz VWDIBMJREAAHOE-UHFFFAOYSA-P 0 0 586.732 -1.348 50 0 KAAARN CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN(C(=O)CO)C(=O)CO ZINC000101102288 554639047 /nfs/dbraw/zinc/63/90/47/554639047.db2.gz BAMLLPMHTABXAW-UHFFFAOYSA-N 0 0 584.660 -1.033 50 0 KAAARN COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)CF ZINC000101149649 554657018 /nfs/dbraw/zinc/65/70/18/554657018.db2.gz LICIOVKJUZZCAM-ACSCVQKFSA-N 0 0 556.544 -1.770 50 0 KAAARN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000101149671 554656983 /nfs/dbraw/zinc/65/69/83/554656983.db2.gz FMJXVANOHHICFP-LEAZDLGRSA-N 0 0 557.564 -1.600 50 0 KAAARN CC(=O)Cn1c(N2CCN(CCn3c(C)cn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101404284 554761260 /nfs/dbraw/zinc/76/12/60/554761260.db2.gz MONVRKSLPJFJHJ-UHFFFAOYSA-N 0 0 579.622 -1.847 50 0 KAAARN Cn1cc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3n2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000102817364 555076097 /nfs/dbraw/zinc/07/60/97/555076097.db2.gz LHOQCJIKZVCBNL-INIZCTEOSA-N 0 0 591.628 -1.406 50 0 KAAARN Cn1cc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3n2S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000102817365 555076101 /nfs/dbraw/zinc/07/61/01/555076101.db2.gz LHOQCJIKZVCBNL-MRXNPFEDSA-N 0 0 591.628 -1.406 50 0 KAAARN COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 ZINC000103054403 555236083 /nfs/dbraw/zinc/23/60/83/555236083.db2.gz PZGRZJHOHYEZEG-QGZVFWFLSA-N 0 0 533.563 -1.099 50 0 KAAARN COCCn1cnc2c1c(=O)n(CC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1)c(=O)n2Cc1ccccc1 ZINC000103054406 555236121 /nfs/dbraw/zinc/23/61/21/555236121.db2.gz PZGRZJHOHYEZEG-KRWDZBQOSA-N 0 0 533.563 -1.099 50 0 KAAARN Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1S(=O)(=O)N1CCOCC1 ZINC000103105924 555282919 /nfs/dbraw/zinc/28/29/19/555282919.db2.gz HIQDLMWREANKRQ-UHFFFAOYSA-N 0 0 534.551 -1.055 50 0 KAAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000103105928 555282948 /nfs/dbraw/zinc/28/29/48/555282948.db2.gz KJJJGPHOUQGKCI-UHFFFAOYSA-N 0 0 534.551 -1.055 50 0 KAAARN O=C1C=C(NCCN2CCOCC2)C(O)N1c1ccc(N2C(=O)C=C(NCCN3CCOCC3)C2O)cc1 ZINC000103128926 555297272 /nfs/dbraw/zinc/29/72/72/555297272.db2.gz HGCPRLZAKRSNHB-SZPZYZBQSA-N 0 0 528.610 -1.206 50 0 KAAARN O=[N+]([O-])OCC(COCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] ZINC000104115243 571374199 /nfs/dbraw/zinc/37/41/99/571374199.db2.gz BGXZDPSXQZVBGX-UHFFFAOYSA-N 0 0 524.261 -1.774 50 0 KAAARN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000104830055 571386706 /nfs/dbraw/zinc/38/67/06/571386706.db2.gz SAGYNNXCQOFQHW-FZKCQIBNSA-N 0 0 523.547 -3.174 50 0 KAAARN O=c1n(C[C@H](O)CN2CCOCC2)c(=O)n(C[C@@H](O)CN2CCOCC2)c(=O)n1C[C@H](O)CN1CCOCC1 ZINC000110124634 1066206327 /nfs/dbraw/zinc/20/63/27/1066206327.db2.gz AQOROGMJEUEJDI-NJYVYQBISA-N 0 0 558.633 -4.749 50 0 KAAARN O=c1n(C[C@H](O)CN2CCOCC2)c(=O)n(C[C@H](O)CN2CCOCC2)c(=O)n1C[C@H](O)CN1CCOCC1 ZINC000110124639 1066206317 /nfs/dbraw/zinc/20/63/17/1066206317.db2.gz AQOROGMJEUEJDI-NJDAHSKKSA-N 0 0 558.633 -4.749 50 0 KAAARN O=c1n(C[C@H](O)CN2CCOCC2)c(=O)n(C[C@@H](O)CN2CCOCC2)c(=O)n1C[C@@H](O)CN1CCOCC1 ZINC000110124642 1066206338 /nfs/dbraw/zinc/20/63/38/1066206338.db2.gz AQOROGMJEUEJDI-PCCBWWKXSA-N 0 0 558.633 -4.749 50 0 KAAARN C[C@H](O)CN(C[C@H](C)O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCn1c2c(nc1N(C[C@H](C)O)C[C@H](C)O)n(C)c(=O)n(C)c2=O ZINC000150662384 571527626 /nfs/dbraw/zinc/52/76/26/571527626.db2.gz SIEGFRADLDCPAW-VJANTYMQSA-N 0 0 662.749 -2.593 50 0 KAAARN C[C@@H](O)CN(C[C@H](C)O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCn1c2c(nc1N(C[C@H](C)O)C[C@H](C)O)n(C)c(=O)n(C)c2=O ZINC000150662385 571527704 /nfs/dbraw/zinc/52/77/04/571527704.db2.gz SIEGFRADLDCPAW-CADBVGFASA-N 0 0 662.749 -2.593 50 0 KAAARN C[C@@H](O)CN(C[C@H](C)O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCn1c2c(nc1N(C[C@@H](C)O)C[C@H](C)O)n(C)c(=O)n(C)c2=O ZINC000150662386 571527615 /nfs/dbraw/zinc/52/76/15/571527615.db2.gz SIEGFRADLDCPAW-QGFMHUBQSA-N 0 0 662.749 -2.593 50 0 KAAARN C[C@@H](O)CN(C[C@@H](C)O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCCn1c2c(nc1N(C[C@H](C)O)C[C@H](C)O)n(C)c(=O)n(C)c2=O ZINC000164338464 571546034 /nfs/dbraw/zinc/54/60/34/571546034.db2.gz SIEGFRADLDCPAW-FNCFJJJESA-N 0 0 662.749 -2.593 50 0 KAAARN CC1(C)NC(=O)N(C[C@H](O)Cn2c(=O)n(C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c(=O)n(C[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c2=O)C1=O ZINC000169616006 571553498 /nfs/dbraw/zinc/55/34/98/571553498.db2.gz DHNYXBLTTAVBLW-KKUMJFAQSA-N 0 0 681.660 -4.754 50 0 KAAARN CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000197980822 571566257 /nfs/dbraw/zinc/56/62/57/571566257.db2.gz KXOJYBCJOSRIIP-IKQYDMQMSA-N 0 0 684.564 -2.173 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000198690396 571568276 /nfs/dbraw/zinc/56/82/76/571568276.db2.gz KBAPUPNYTLGVBJ-XSLAGTTESA-N 0 0 582.655 -1.208 50 0 KAAARN COC[C@H]1O[C@H](O[C@@H]2[C@@H](COC[C@@H](C)O)O[C@@H](OC[C@H](C)O)[C@H](OC)[C@H]2OC[C@H](C)O)[C@H](OC[C@@H](C)O)[C@@H](OC)[C@@H]1OC ZINC000242701679 572199090 /nfs/dbraw/zinc/19/90/90/572199090.db2.gz WJMHYVDECNURNU-FHFDQIGTSA-N 0 0 630.725 -1.160 50 0 KAAARN COC[C@H]1O[C@H](O[C@@H]2[C@@H](COC[C@H](C)O)O[C@@H](OC[C@H](C)O)[C@H](OC)[C@H]2OC[C@H](C)O)[C@H](OC[C@H](C)O)[C@@H](OC)[C@@H]1OC ZINC000242701680 572199065 /nfs/dbraw/zinc/19/90/65/572199065.db2.gz WJMHYVDECNURNU-JHZSGTIFSA-N 0 0 630.725 -1.160 50 0 KAAARN COC[C@H]1O[C@H](O[C@@H]2[C@@H](COC[C@@H](C)O)O[C@@H](OC[C@H](C)O)[C@H](OC)[C@H]2OC[C@H](C)O)[C@H](OC[C@H](C)O)[C@@H](OC)[C@@H]1OC ZINC000242701681 572199070 /nfs/dbraw/zinc/19/90/70/572199070.db2.gz WJMHYVDECNURNU-OWCNQACZSA-N 0 0 630.725 -1.160 50 0 KAAARN COC[C@H]1O[C@H](O[C@@H]2[C@@H](COC[C@H](C)O)O[C@@H](OC[C@H](C)O)[C@H](OC)[C@H]2OC[C@H](C)O)[C@H](OC[C@@H](C)O)[C@@H](OC)[C@@H]1OC ZINC000242701682 572199073 /nfs/dbraw/zinc/19/90/73/572199073.db2.gz WJMHYVDECNURNU-XPTGCDNMSA-N 0 0 630.725 -1.160 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000245294862 572226198 /nfs/dbraw/zinc/22/61/98/572226198.db2.gz BONFTLOAMVJWKK-HLAWJBBLSA-N 0 0 602.645 -1.195 50 0 KAAARN COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1 ZINC000245294865 572226217 /nfs/dbraw/zinc/22/62/17/572226217.db2.gz BONFTLOAMVJWKK-SESVDKBCSA-N 0 0 602.645 -1.195 50 0 KAAARN CNc1nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=O ZINC000248093830 572253388 /nfs/dbraw/zinc/25/33/88/572253388.db2.gz YJLUKQWWPAYGIY-AMEXKGNLSA-N 0 0 802.696 -2.042 50 0 KAAARN CNc1nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O ZINC000248093839 572253471 /nfs/dbraw/zinc/25/34/71/572253471.db2.gz YJLUKQWWPAYGIY-RGQUPQFDSA-N 0 0 802.696 -2.042 50 0 KAAARN CNc1nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1=O ZINC000248093845 572253366 /nfs/dbraw/zinc/25/33/66/572253366.db2.gz YJLUKQWWPAYGIY-SBCYYVBXSA-N 0 0 802.696 -2.042 50 0 KAAARN CNc1nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1=O ZINC000248093852 572253415 /nfs/dbraw/zinc/25/34/15/572253415.db2.gz YJLUKQWWPAYGIY-XPQSNHTQSA-N 0 0 802.696 -2.042 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O ZINC000253501805 572295071 /nfs/dbraw/zinc/29/50/71/572295071.db2.gz AHLIHMGXFJRKSY-AUJITOKLSA-N 0 0 552.482 -2.542 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O ZINC000253501819 572295037 /nfs/dbraw/zinc/29/50/37/572295037.db2.gz AHLIHMGXFJRKSY-CIYALQOYSA-N 0 0 552.482 -2.542 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O ZINC000253501820 572295066 /nfs/dbraw/zinc/29/50/66/572295066.db2.gz AHLIHMGXFJRKSY-DRZUBKOVSA-N 0 0 552.482 -2.542 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@@H](CO)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O ZINC000253501824 572295084 /nfs/dbraw/zinc/29/50/84/572295084.db2.gz AHLIHMGXFJRKSY-QLIOCBLWSA-N 0 0 552.482 -2.542 50 0 KAAARN CC(=O)OC[C@@H]1O[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253505646 572297065 /nfs/dbraw/zinc/29/70/65/572297065.db2.gz LILBYIPNRVSZHK-HSENTSNMSA-N 0 0 594.519 -1.972 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253505651 572297058 /nfs/dbraw/zinc/29/70/58/572297058.db2.gz LILBYIPNRVSZHK-PPFNEFJYSA-N 0 0 594.519 -1.972 50 0 KAAARN CC(=O)OC[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253505655 572297064 /nfs/dbraw/zinc/29/70/64/572297064.db2.gz LILBYIPNRVSZHK-UDMMOKOVSA-N 0 0 594.519 -1.972 50 0 KAAARN CC(=O)OC[C@@H]1O[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000253505657 572297068 /nfs/dbraw/zinc/29/70/68/572297068.db2.gz LILBYIPNRVSZHK-VSQCWHSYSA-N 0 0 594.519 -1.972 50 0 KAAARN CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253529579 572297993 /nfs/dbraw/zinc/29/79/93/572297993.db2.gz KXOJYBCJOSRIIP-HNNGEFFZSA-N 0 0 684.564 -1.760 50 0 KAAARN CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253529580 572297997 /nfs/dbraw/zinc/29/79/97/572297997.db2.gz KXOJYBCJOSRIIP-LYRCYSCOSA-N 0 0 684.564 -1.760 50 0 KAAARN CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253529581 572298000 /nfs/dbraw/zinc/29/80/00/572298000.db2.gz KXOJYBCJOSRIIP-NCUDXUSDSA-N 0 0 684.564 -1.760 50 0 KAAARN CC(C)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000255961916 572304259 /nfs/dbraw/zinc/30/42/59/572304259.db2.gz AFAFFVKJJYBBTC-HZMTTXTESA-N 0 0 616.673 -4.001 50 0 KAAARN CC(C)[C@@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000255961917 572304262 /nfs/dbraw/zinc/30/42/62/572304262.db2.gz AFAFFVKJJYBBTC-KPARLWCHSA-N 0 0 616.673 -4.001 50 0 KAAARN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000255961918 572304267 /nfs/dbraw/zinc/30/42/67/572304267.db2.gz AFAFFVKJJYBBTC-MRNSRZSKSA-N 0 0 616.673 -4.001 50 0 KAAARN CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000255961919 572304238 /nfs/dbraw/zinc/30/42/38/572304238.db2.gz AFAFFVKJJYBBTC-OYFMXXACSA-N 0 0 616.673 -4.001 50 0 KAAARN C[C@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@](C)(O)CO)NC(=O)[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H](C)C(=O)N2 ZINC000257355058 572321842 /nfs/dbraw/zinc/32/18/42/572321842.db2.gz KPKZJLCSROULON-BLKXPVSKSA-N 0 0 788.881 -3.746 50 0 in-vitro KAAARN C[C@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@](C)(O)CO)NC(=O)[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2 ZINC000257355059 572321843 /nfs/dbraw/zinc/32/18/43/572321843.db2.gz KPKZJLCSROULON-JYNJQHAHSA-N 0 0 788.881 -3.746 50 0 in-vitro KAAARN C[C@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@](C)(O)CO)NC(=O)[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C)C(=O)N2 ZINC000257355060 572321840 /nfs/dbraw/zinc/32/18/40/572321840.db2.gz KPKZJLCSROULON-PFRYGHQWSA-N 0 0 788.881 -3.746 50 0 in-vitro KAAARN C[C@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@](C)(O)CO)NC(=O)[C@H]2Cc3c4ccccc4[nH]c3SC[C@@H](NC1=O)C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N2 ZINC000257355061 572321841 /nfs/dbraw/zinc/32/18/41/572321841.db2.gz KPKZJLCSROULON-VAPAQWRHSA-N 0 0 788.881 -3.746 50 0 in-vitro KAAARN CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O ZINC000257373287 572322328 /nfs/dbraw/zinc/32/23/28/572322328.db2.gz UPSFMJHZUCSEHU-AXLCVQDESA-N 0 0 582.559 -2.608 50 0 KAAARN CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H]1O ZINC000257373288 572322317 /nfs/dbraw/zinc/32/23/17/572322317.db2.gz UPSFMJHZUCSEHU-HDHFVQKKSA-N 0 0 582.559 -2.608 50 0 KAAARN CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H]1O ZINC000257373289 572322329 /nfs/dbraw/zinc/32/23/29/572322329.db2.gz UPSFMJHZUCSEHU-OLBPRWHVSA-N 0 0 582.559 -2.608 50 0 KAAARN CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O ZINC000257373290 572322327 /nfs/dbraw/zinc/32/23/27/572322327.db2.gz UPSFMJHZUCSEHU-UACPFVMYSA-N 0 0 582.559 -2.608 50 0 KAAARN O=c1n(C[C@@H](O)CN2CCOCC2)c(=O)n(C[C@@H](O)CN2CCOCC2)c(=O)n1C[C@@H](O)CN1CCOCC1 ZINC000828593552 1066211663 /nfs/dbraw/zinc/21/16/63/1066211663.db2.gz AQOROGMJEUEJDI-ACRUOGEOSA-N 0 0 558.633 -4.749 50 0 KAAARN CC(C)[C@H]1NC(=O)CNCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952855860 1066213383 /nfs/dbraw/zinc/21/33/83/1066213383.db2.gz IUGSAFBOSYJWOK-ZNWBIBPKSA-N 0 0 504.588 -2.444 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(O)cn3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952855869 1066213418 /nfs/dbraw/zinc/21/34/18/1066213418.db2.gz JPTLABDKQHZIPL-REVLRCOSSA-N 0 0 651.721 -1.306 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)Cn2cnnn2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952855967 1066213411 /nfs/dbraw/zinc/21/34/11/1066213411.db2.gz XFHNUUGIJGBUQF-JSOTWZDUSA-N 0 0 557.612 -2.635 50 0 KAAARN CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CN2CCOCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952855971 1066213368 /nfs/dbraw/zinc/21/33/68/1066213368.db2.gz XQOMMCYMSXSQEJ-MCHXTCKKSA-N 0 0 600.717 -1.503 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(N)n3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856046 1066213470 /nfs/dbraw/zinc/21/34/70/1066213470.db2.gz DZUXDDNLWSCNDO-CJINGFKLSA-N 0 0 636.710 -1.820 50 0 KAAARN CC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952856083 1066213458 /nfs/dbraw/zinc/21/34/58/1066213458.db2.gz IKCVUQUZPJWMRR-QRXQEZHUSA-N 0 0 546.625 -2.185 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2c[nH]cn2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952856084 1066213436 /nfs/dbraw/zinc/21/34/36/1066213436.db2.gz IMEJBOYVLHJHGL-QYAKYFNYSA-N 0 0 598.661 -2.168 50 0 KAAARN CC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(=O)n(C)c3)CN2C(=O)[C@@H](CO)NC1=O ZINC000952856103 1066213864 /nfs/dbraw/zinc/21/38/64/1066213864.db2.gz JSRYTGBWYDBMQG-GULFKOSQSA-N 0 0 665.748 -1.142 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)CNS(C)(=O)=O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952856158 1066213910 /nfs/dbraw/zinc/21/39/10/1066213910.db2.gz ONLYSZMVSLJDSB-NRQZGNJJSA-N 0 0 782.877 -2.048 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856170 1066214003 /nfs/dbraw/zinc/21/40/03/1066214003.db2.gz PWKGJYPOWKQXPG-IJELJUKBSA-N 0 0 598.701 -1.310 50 0 KAAARN COCC(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952856190 1066213878 /nfs/dbraw/zinc/21/38/78/1066213878.db2.gz RIDOYDUXBKTJJL-JSOTWZDUSA-N 0 0 519.599 -1.675 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)C2(C)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952856249 1066214019 /nfs/dbraw/zinc/21/40/19/1066214019.db2.gz CFOKYSTXQPIEET-DEXHYYOUSA-N 0 0 586.690 -1.405 50 0 KAAARN O=C([C@@H]1CCC(=O)N1)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 ZINC000952856264 1066213894 /nfs/dbraw/zinc/21/38/94/1066213894.db2.gz VFYGSMKKNFODLA-PCCBWWKXSA-N 0 0 536.593 -1.266 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3cnccn3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856348 1066213826 /nfs/dbraw/zinc/21/38/26/1066213826.db2.gz ZLAOADYKXPGGSX-YNFQPMOCSA-N 0 0 636.710 -1.617 50 0 KAAARN CCc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)cc(=O)[nH]1 ZINC000952856372 1066214144 /nfs/dbraw/zinc/21/41/44/1066214144.db2.gz GWEQMAUHKLAJKC-TVEWEYLFSA-N 0 0 665.748 -1.134 50 0 KAAARN CC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc4c3OCCO4)CN2C(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000952856403 1066214107 /nfs/dbraw/zinc/21/41/07/1066214107.db2.gz CFWJJFIKQPBFPM-SAUIVXDLSA-N 0 0 656.737 -1.033 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](C)O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856417 1066214129 /nfs/dbraw/zinc/21/41/29/1066214129.db2.gz DQAQQBGLXXXSDK-XAQOOIOESA-N 0 0 602.689 -2.340 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)[C@H](C)n3cnnn3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856419 1066214048 /nfs/dbraw/zinc/21/40/48/1066214048.db2.gz DUKNJASDRDEUGU-TUBMOLOESA-N 0 0 666.740 -2.284 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)Cn3ccccc3=O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856602 1066213843 /nfs/dbraw/zinc/21/38/43/1066213843.db2.gz BXFLYYXPNXNELU-HGDFBXEWSA-N 0 0 790.919 -1.139 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)Cn3ccccc3=O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856603 1066214063 /nfs/dbraw/zinc/21/40/63/1066214063.db2.gz BXFLYYXPNXNELU-YCNGIQOYSA-N 0 0 790.919 -1.139 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@H]3CCCO3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856625 1066214033 /nfs/dbraw/zinc/21/40/33/1066214033.db2.gz AASGWQHRMOZGRF-HMDHFJOWSA-N 0 0 614.700 -1.932 50 0 KAAARN Cc1cc(C(=O)N2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C2)no1 ZINC000952856638 1066214156 /nfs/dbraw/zinc/21/41/56/1066214156.db2.gz KBLKHFMDNWXZGY-PJXYCGMHSA-N 0 0 613.672 -1.595 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)c3cn[nH]n3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856853 1066214582 /nfs/dbraw/zinc/21/45/82/1066214582.db2.gz HPCIJWAIAHWWCF-FOTAHMFVSA-N 0 0 750.858 -1.569 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3cn[nH]n3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856859 1066214550 /nfs/dbraw/zinc/21/45/50/1066214550.db2.gz HPCIJWAIAHWWCF-SIWMIJKGSA-N 0 0 750.858 -1.569 50 0 KAAARN Cc1nccn1CC(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952856948 1066214803 /nfs/dbraw/zinc/21/48/03/1066214803.db2.gz UKFSSJCZINJQNX-UWBTVBNJSA-N 0 0 569.663 -1.116 50 0 KAAARN CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CN2CCN(C)C2=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952856951 1066214782 /nfs/dbraw/zinc/21/47/82/1066214782.db2.gz JXCLMXVKKXFHHQ-OBXDFBOXSA-N 0 0 613.716 -1.468 50 0 KAAARN COCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952856954 1066214536 /nfs/dbraw/zinc/21/45/36/1066214536.db2.gz FGLCBLTXQFHLOA-VUBDRERZSA-N 0 0 602.689 -2.074 50 0 KAAARN COC(C)(C)C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952857031 1066214763 /nfs/dbraw/zinc/21/47/63/1066214763.db2.gz VXWKOWWGBKORIS-JQCUPSQQSA-N 0 0 616.716 -1.686 50 0 KAAARN CC(=O)NCC(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952857107 1066214734 /nfs/dbraw/zinc/21/47/34/1066214734.db2.gz ZXHXGOCVPWGETI-VEHDBQEHSA-N 0 0 546.625 -2.185 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857208 1066214499 /nfs/dbraw/zinc/21/44/99/1066214499.db2.gz NDCZCQNRRCNUOZ-QEMXTEJRSA-N 0 0 511.583 -1.075 50 0 KAAARN Cc1nc2ncccn2c1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952857381 1066214692 /nfs/dbraw/zinc/21/46/92/1066214692.db2.gz SQLNKDXCFUMZFT-MDLKPKIOSA-N 0 0 675.747 -1.446 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)[C@H](C)O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952857504 1066214621 /nfs/dbraw/zinc/21/46/21/1066214621.db2.gz VXNDWEMGHKKSQJ-NANRTXSNSA-N 0 0 727.860 -1.620 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](C)O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952857507 1066214718 /nfs/dbraw/zinc/21/47/18/1066214718.db2.gz VXNDWEMGHKKSQJ-VYRURIJBSA-N 0 0 727.860 -1.620 50 0 KAAARN COCC1(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)CCC1 ZINC000952857527 1066214772 /nfs/dbraw/zinc/21/47/72/1066214772.db2.gz PPLVBMWZIDUCGZ-MDLKPKIOSA-N 0 0 642.754 -1.294 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCOC3=O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952857569 1066214708 /nfs/dbraw/zinc/21/47/08/1066214708.db2.gz KUZFZAFUSLSRRD-VXPXPJHISA-N 0 0 774.832 -1.145 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCCO3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857631 1066214683 /nfs/dbraw/zinc/21/46/83/1066214683.db2.gz SPKMQAWTUBRMKY-OOPVGHQCSA-N 0 0 628.727 -1.541 50 0 KAAARN CC(C)C(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952857665 1066214753 /nfs/dbraw/zinc/21/47/53/1066214753.db2.gz UKGDDDVDZUNWGE-DEXHYYOUSA-N 0 0 574.679 -1.549 50 0 KAAARN Cc1c[nH]c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)n1 ZINC000952857794 1066214487 /nfs/dbraw/zinc/21/44/87/1066214487.db2.gz UXRGFEYRAGEZOG-LSBAASHUSA-N 0 0 638.726 -1.375 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(CC(=O)N2CCCCCC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952857873 1066214744 /nfs/dbraw/zinc/21/47/44/1066214744.db2.gz WPKCYDNTMBLZLT-DWIHMJRXSA-N 0 0 643.786 -1.329 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(CC(=O)Nc2cnn(C)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857923 1066215384 /nfs/dbraw/zinc/21/53/84/1066215384.db2.gz TVJRQLRSQCFDQC-UWBTVBNJSA-N 0 0 584.678 -1.476 50 0 KAAARN O=C(c1c[nH]c(=O)cn1)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 ZINC000952858147 1066215310 /nfs/dbraw/zinc/21/53/10/1066215310.db2.gz VMOTUVKSYHDTCJ-PZJWPPBQSA-N 0 0 547.576 -1.148 50 0 KAAARN Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)cc(S(N)(=O)=O)c1C ZINC000952858197 1066215484 /nfs/dbraw/zinc/21/54/84/1066215484.db2.gz YIIBJWRJZRWGAC-ZKARVADGSA-N 0 0 727.841 -1.532 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952858212 1066215278 /nfs/dbraw/zinc/21/52/78/1066215278.db2.gz ZMRWHIDQMIIRHY-MDLKPKIOSA-N 0 0 628.727 -1.684 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@H]2CCC(=O)N2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952858568 1066215428 /nfs/dbraw/zinc/21/54/28/1066215428.db2.gz DCORJRFUWZAAQG-VRICWTJBSA-N 0 0 558.636 -2.043 50 0 KAAARN CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CN2CCOC2=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952858957 1066215322 /nfs/dbraw/zinc/21/53/22/1066215322.db2.gz JZSMCOGBBUFJRR-IDPXCYHASA-N 0 0 600.673 -1.383 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(CC(N)=O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952858958 1066215401 /nfs/dbraw/zinc/21/54/01/1066215401.db2.gz KAJHOZHKDDARTE-UWGQAIRJSA-N 0 0 504.588 -2.363 50 0 KAAARN CC(=O)N1CCC(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)CC1 ZINC000952858975 1066215265 /nfs/dbraw/zinc/21/52/65/1066215265.db2.gz LEQKUUGMYXEZBD-LFGITCQGSA-N 0 0 669.780 -1.852 50 0 KAAARN CC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccc4c(c3)OCO4)CN2C(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952859008 1066215335 /nfs/dbraw/zinc/21/53/35/1066215335.db2.gz MVIRVTYDNJZCNH-QNNBLEEASA-N 0 0 656.737 -1.147 50 0 KAAARN COCC(C)(C)C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952859081 1066215234 /nfs/dbraw/zinc/21/52/34/1066215234.db2.gz NWADCHOAUXTUDJ-IJELJUKBSA-N 0 0 630.743 -1.438 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@@H]2CCCO2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952859384 1066215415 /nfs/dbraw/zinc/21/54/15/1066215415.db2.gz UMNORGDETONPBN-NCFYAPQQSA-N 0 0 545.637 -1.142 50 0 KAAARN CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2CC1=O ZINC000952859524 1066215368 /nfs/dbraw/zinc/21/53/68/1066215368.db2.gz XKFZBBNEEXYKPM-NZQKXSOJSA-N 0 0 589.661 -1.308 50 0 KAAARN COCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952861490 1066215254 /nfs/dbraw/zinc/21/52/54/1066215254.db2.gz BTTLLCHYLGPFKE-JBYGMCGMSA-N 0 0 576.651 -2.559 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)Cn3ccnc3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952861600 1066215141 /nfs/dbraw/zinc/21/51/41/1066215141.db2.gz FJBWWCNJSLMEPH-KEOOTSPTSA-N 0 0 638.726 -1.824 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCC(=O)N3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952861628 1066215292 /nfs/dbraw/zinc/21/52/92/1066215292.db2.gz FYUPLGRMZWHDOF-JACXQYEBSA-N 0 0 627.699 -2.832 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)CSCC(N)=O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952861636 1066215351 /nfs/dbraw/zinc/21/53/51/1066215351.db2.gz GEWCNFNCPIGXMB-XJGCRPFZSA-N 0 0 778.889 -1.379 50 0 KAAARN CC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)[C@H]3CCC(=O)N3)CN2C(=O)[C@H](CO)NC1=O ZINC000952861640 1066216043 /nfs/dbraw/zinc/21/60/43/1066216043.db2.gz DBGYQWKOWGUZFA-SOJJKIDYSA-N 0 0 641.726 -1.875 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC(=O)N2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952861643 1066216125 /nfs/dbraw/zinc/21/61/25/1066216125.db2.gz DCORJRFUWZAAQG-YADIIYLXSA-N 0 0 558.636 -2.043 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(=O)n(C)c(=O)n3C)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952861644 1066216113 /nfs/dbraw/zinc/21/61/13/1066216113.db2.gz DDHSQDYLNJPZIO-JAFGQVEPSA-N 0 0 774.832 -2.368 50 0 KAAARN Cn1nc(C(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)ccc1=O ZINC000952861752 1066215916 /nfs/dbraw/zinc/21/59/16/1066215916.db2.gz AHOAANXZGUJQEY-FCHUYYIVSA-N 0 0 561.603 -1.138 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cncn3C)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952861876 1066215888 /nfs/dbraw/zinc/21/58/88/1066215888.db2.gz CUFCPWGMEMATPL-FGNYWQNSSA-N 0 0 716.796 -1.032 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952861923 1066215993 /nfs/dbraw/zinc/21/59/93/1066215993.db2.gz GOUKTHDBVXHGJV-LROMGURASA-N 0 0 657.769 -2.388 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)C2CCOCC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952862066 1066215828 /nfs/dbraw/zinc/21/58/28/1066215828.db2.gz JDCONKVGWDEAIN-PJGWKRMOSA-N 0 0 616.716 -1.779 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2ccccn2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952862286 1066215861 /nfs/dbraw/zinc/21/58/61/1066215861.db2.gz NWWMURYBMAYXPV-PJGWKRMOSA-N 0 0 609.684 -1.496 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952862499 1066215905 /nfs/dbraw/zinc/21/59/05/1066215905.db2.gz AEJLBOGFPYCETK-LROMGURASA-N 0 0 642.754 -1.294 50 0 KAAARN Cc1nn(C)c(C)c1S(=O)(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952862546 1066215931 /nfs/dbraw/zinc/21/59/31/1066215931.db2.gz PHULBZQXTLNYBE-MHHVOYGZSA-N 0 0 619.745 -1.109 50 0 KAAARN CC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@@H]([C@@H](C)O)NC1=O ZINC000952862695 1066216093 /nfs/dbraw/zinc/21/60/93/1066216093.db2.gz CYYIZVVTYPYBJN-BPNRERSXSA-N 0 0 606.721 -1.692 50 0 KAAARN Cc1nnc(CCC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCCc4ccc(cc4)OCC(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)[nH]1 ZINC000952862935 1066216053 /nfs/dbraw/zinc/21/60/53/1066216053.db2.gz SNSFCACHQBOHQC-CFVMUSSCSA-N 0 0 745.838 -1.019 50 0 KAAARN COCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952863039 1066216004 /nfs/dbraw/zinc/21/60/04/1066216004.db2.gz QYHSUAKIVMIGRQ-IUVFILBMSA-N 0 0 588.662 -2.464 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@H]3CCC(=O)N3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952863137 1066215850 /nfs/dbraw/zinc/21/58/50/1066215850.db2.gz FYUPLGRMZWHDOF-PAZIANIPSA-N 0 0 627.699 -2.832 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(Cc2ccccn2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952863278 1066216016 /nfs/dbraw/zinc/21/60/16/1066216016.db2.gz UQLMHQPYEHFVKU-FKIWKMFDSA-N 0 0 595.701 -1.137 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)CCn2cnnn2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952863400 1066215875 /nfs/dbraw/zinc/21/58/75/1066215875.db2.gz IQIUCQPEOXHOQK-KKMBPYAXSA-N 0 0 628.691 -3.128 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCCC3=O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952863640 1066214075 /nfs/dbraw/zinc/21/40/75/1066214075.db2.gz CULWFVPZQGUVMO-KEOOTSPTSA-N 0 0 655.753 -2.098 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952863660 1066214793 /nfs/dbraw/zinc/21/47/93/1066214793.db2.gz BRQVYVIAXQTINK-LSBAASHUSA-N 0 0 598.701 -1.310 50 0 KAAARN C[C@@H](O)C(=O)N[C@@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952863741 1066216449 /nfs/dbraw/zinc/21/64/49/1066216449.db2.gz CNQBZXYWFJJYPQ-IWLLGESTSA-N 0 0 614.700 -2.151 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCCCC3=O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952863900 1066216593 /nfs/dbraw/zinc/21/65/93/1066216593.db2.gz WBTQTIWFGPOGMW-AXGBJOBLSA-N 0 0 655.753 -2.098 50 0 KAAARN CC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCOC3=O)CN2C(=O)[C@@H](CO)NC1=O ZINC000952863973 1066216733 /nfs/dbraw/zinc/21/67/33/1066216733.db2.gz WTNLBKNIRXHJKI-ABEVNZDQSA-N 0 0 657.725 -1.702 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CCO)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864036 1066216772 /nfs/dbraw/zinc/21/67/72/1066216772.db2.gz KMHNNQHWSQRSNE-IUVFILBMSA-N 0 0 588.662 -2.728 50 0 KAAARN Cc1cc(C)n(CCC(=O)N2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C2)n1 ZINC000952864088 1066216532 /nfs/dbraw/zinc/21/65/32/1066216532.db2.gz IDOFTSXKTFZTDZ-DWIHMJRXSA-N 0 0 654.769 -1.301 50 0 KAAARN CNC(=O)c1cc(S(=O)(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)cs1 ZINC000952864256 1066216722 /nfs/dbraw/zinc/21/67/22/1066216722.db2.gz JPSWKDSOGYVRNQ-YSFUMNCJSA-N 0 0 650.780 -1.038 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCN(C)C3=O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864319 1066216705 /nfs/dbraw/zinc/21/67/05/1066216705.db2.gz OJHCVJPAJLFBBQ-NRAAZAKSSA-N 0 0 656.741 -2.743 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3cn[nH]n3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864323 1066216475 /nfs/dbraw/zinc/21/64/75/1066216475.db2.gz OPERCZMMOKFAFH-LUEXDFBHSA-N 0 0 611.660 -2.679 50 0 KAAARN O=C([C@H]1CCC(=O)N1)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 ZINC000952864377 1066216664 /nfs/dbraw/zinc/21/66/64/1066216664.db2.gz VFYGSMKKNFODLA-QHAWAJNXSA-N 0 0 536.593 -1.266 50 0 KAAARN COCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](c3ccccc3)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N2C1 ZINC000952864466 1066216626 /nfs/dbraw/zinc/21/66/26/1066216626.db2.gz HORPJKJTUSMASX-ABEVNZDQSA-N 0 0 616.716 -1.118 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)CCn3cncn3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952864525 1066217382 /nfs/dbraw/zinc/21/73/82/1066217382.db2.gz WXUYSIFTQKMECT-UAQSHIIUSA-N 0 0 731.811 -1.397 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Cn3cnnn3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952864641 1066217287 /nfs/dbraw/zinc/21/72/87/1066217287.db2.gz KNNRDGACWQGYSZ-HRUJZLGTSA-N 0 0 718.772 -2.392 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2cccnc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952864660 1066217301 /nfs/dbraw/zinc/21/73/01/1066217301.db2.gz YLDKRQFBYYBWTJ-PJGWKRMOSA-N 0 0 609.684 -1.496 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864719 1066217371 /nfs/dbraw/zinc/21/73/71/1066217371.db2.gz ZCWSJGYANQDYNT-FBVAEJEDSA-N 0 0 501.544 -2.589 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CNC(=O)N(C)C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864850 1066217273 /nfs/dbraw/zinc/21/72/73/1066217273.db2.gz MTKCMUKNYMSFGQ-LSBAASHUSA-N 0 0 658.757 -2.449 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CCc3cnn(C)c3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864920 1066217259 /nfs/dbraw/zinc/21/72/59/1066217259.db2.gz RDAVDXFYBXRZET-TVEWEYLFSA-N 0 0 652.753 -1.744 50 0 KAAARN Cc1nnnn1CC(=O)N1CCC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)COc3cccc(c3)C2)CC1 ZINC000952865085 1066217244 /nfs/dbraw/zinc/21/72/44/1066217244.db2.gz OVJDHXBHGRVFQM-IGKWTDBASA-N 0 0 639.714 -1.686 50 0 KAAARN COCC1(C(=O)N2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C2)CCC1 ZINC000952865214 1066217102 /nfs/dbraw/zinc/21/71/02/1066217102.db2.gz VJHVSESWNMRDLM-FEVSWUGISA-N 0 0 630.743 -1.388 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@H]2CCCN(C2)C(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCOCC2)NC(=O)[C@H](C)NC1=O ZINC000952865295 1066217318 /nfs/dbraw/zinc/21/73/18/1066217318.db2.gz WAUPRRHOSCQRNH-HQJRMOTOSA-N 0 0 573.647 -1.426 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2cnn(C(C)C)c2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952865353 1066217342 /nfs/dbraw/zinc/21/73/42/1066217342.db2.gz RLBOZHVTPFFUPV-FKIWKMFDSA-N 0 0 640.742 -1.114 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCN(C)C3=O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952865411 1066217183 /nfs/dbraw/zinc/21/71/83/1066217183.db2.gz XGWMNWFADWNLJG-KEOOTSPTSA-N 0 0 670.768 -2.353 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@H]2CCCO2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952865416 1066217199 /nfs/dbraw/zinc/21/71/99/1066217199.db2.gz QFGCDZKFRPLQDK-PFRJGVIDSA-N 0 0 602.689 -2.026 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@@H]2CCCO2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952865417 1066217331 /nfs/dbraw/zinc/21/73/31/1066217331.db2.gz QFGCDZKFRPLQDK-RFFFMIPGSA-N 0 0 602.689 -2.026 50 0 KAAARN CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)COC)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952865530 1066217231 /nfs/dbraw/zinc/21/72/31/1066217231.db2.gz PZGZLGITFMSYPI-HCKMINRYSA-N 0 0 545.637 -1.189 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)C3CC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952865557 1066217135 /nfs/dbraw/zinc/21/71/35/1066217135.db2.gz RFLDJWUNJLRQDN-IHNPACOZSA-N 0 0 610.712 -1.122 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)CN3CCOC3=O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC(=O)[C@H](C)NC1=O ZINC000952865576 1066217150 /nfs/dbraw/zinc/21/71/50/1066217150.db2.gz RWWVRIPIFLZZFJ-FGNYWQNSSA-N 0 0 735.795 -1.627 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](C)O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952865584 1066217357 /nfs/dbraw/zinc/21/73/57/1066217357.db2.gz RZMMGRQVJDMHML-ZPWXLTOFSA-N 0 0 588.662 -2.730 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)[C@H]2CCCO2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952865666 1066217120 /nfs/dbraw/zinc/21/71/20/1066217120.db2.gz UMNORGDETONPBN-KVCDMWGSSA-N 0 0 545.637 -1.142 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C(=O)c2cc(=O)n(C)c(=O)n2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952865733 1066217168 /nfs/dbraw/zinc/21/71/68/1066217168.db2.gz RFORSLDFDWLCPE-BVSLBCMMSA-N 0 0 611.700 -1.239 50 0 KAAARN Cc1nc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H]4CCC[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3C2)cs1 ZINC000952865768 1066217215 /nfs/dbraw/zinc/21/72/15/1066217215.db2.gz SIICGLAJRGWTON-PHOWELRMSA-N 0 0 619.745 -1.040 50 0 KAAARN COCCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952866811 1066217836 /nfs/dbraw/zinc/21/78/36/1066217836.db2.gz FBBXISGVFVLYOK-KKMBPYAXSA-N 0 0 590.678 -2.169 50 0 KAAARN COCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952866842 1066217798 /nfs/dbraw/zinc/21/77/98/1066217798.db2.gz GKIRCVNVKKZYGT-QXNYZMARSA-N 0 0 602.689 -2.074 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCC(=O)N3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952867102 1066217934 /nfs/dbraw/zinc/21/79/34/1066217934.db2.gz ILTMBOJABPVAIA-BTNSXGMBSA-N 0 0 641.726 -2.442 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2ccc[nH]2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952867112 1066217853 /nfs/dbraw/zinc/21/78/53/1066217853.db2.gz IXZAEPPCRVNJNK-STCFVSJZSA-N 0 0 597.673 -1.563 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)CN3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952867263 1066217780 /nfs/dbraw/zinc/21/77/80/1066217780.db2.gz LFXCBFUSANFVTE-MKZYJGPOSA-N 0 0 782.940 -1.669 50 0 KAAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)CN3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952867264 1066217817 /nfs/dbraw/zinc/21/78/17/1066217817.db2.gz LFXCBFUSANFVTE-ZWBLEWOLSA-N 0 0 782.940 -1.669 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952867570 1066217953 /nfs/dbraw/zinc/21/79/53/1066217953.db2.gz PJDQJOBGASYZSJ-STCFVSJZSA-N 0 0 597.673 -1.563 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)CCN3CCCCC3=O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952868237 1066216079 /nfs/dbraw/zinc/21/60/79/1066216079.db2.gz GSZNKQLCJLULFS-SPHQYWNNSA-N 0 0 669.780 -1.708 50 0 KAAARN CC(=O)NCC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952868357 1066216788 /nfs/dbraw/zinc/21/67/88/1066216788.db2.gz LRCYGVZPRGGSRL-COMWGTSQSA-N 0 0 645.717 -1.021 50 0 KAAARN CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CN2C(=O)CNC2=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952868458 1066216575 /nfs/dbraw/zinc/21/65/75/1066216575.db2.gz OZZFHVILVRTUAZ-VURDQWCXSA-N 0 0 613.672 -2.283 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(Cc2cccnc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952868734 1066216498 /nfs/dbraw/zinc/21/64/98/1066216498.db2.gz SHMCDNPDHIUVAZ-FKIWKMFDSA-N 0 0 595.701 -1.137 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccoc3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952868821 1066216516 /nfs/dbraw/zinc/21/65/16/1066216516.db2.gz UGLGHAOZTPJHMD-IJELJUKBSA-N 0 0 610.668 -1.204 50 0 KAAARN COCC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952869541 1066216645 /nfs/dbraw/zinc/21/66/45/1066216645.db2.gz JDTAVMFKCUQZLK-BRMRCWITSA-N 0 0 727.860 -1.354 50 0 KAAARN COCC(=O)N[C@@H]1C[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952869542 1066216757 /nfs/dbraw/zinc/21/67/57/1066216757.db2.gz JDTAVMFKCUQZLK-HSSIWVORSA-N 0 0 727.860 -1.354 50 0 KAAARN COC(C)(C)C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952869656 1066216610 /nfs/dbraw/zinc/21/66/10/1066216610.db2.gz MTROJGGDXVAHCR-LSBAASHUSA-N 0 0 630.743 -1.295 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)C3CCOCC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952869819 1066216553 /nfs/dbraw/zinc/21/65/53/1066216553.db2.gz PVTKTGSHNFZFMU-YNVZCSLESA-N 0 0 654.765 -1.105 50 0 KAAARN CC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CN3C(=O)NC(=O)C3(C)C)CN2C(=O)[C@@H](CO)NC1=O ZINC000952869876 1066216676 /nfs/dbraw/zinc/21/66/76/1066216676.db2.gz OCOQLGDGOAMPHP-ABEVNZDQSA-N 0 0 698.778 -1.824 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952970007 1066217759 /nfs/dbraw/zinc/21/77/59/1066217759.db2.gz CAPQCUUTLMLFKR-UATPHRJKSA-N 0 0 540.625 -1.878 50 0 KAAARN CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3nnc4n3CCCCC4)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952971577 1066217869 /nfs/dbraw/zinc/21/78/69/1066217869.db2.gz FFBVNZNABGGTSV-LROMGURASA-N 0 0 693.806 -1.089 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(C(=O)Cn2nc3ccccc3n2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952972546 1066217914 /nfs/dbraw/zinc/21/79/14/1066217914.db2.gz PAPLVUAQLHTPNJ-MPLXTJOBSA-N 0 0 663.736 -1.760 50 0 KAAARN C[C@@H](O)[C@@H]1NC(=O)CN(C2CC2)C(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952975995 1066217896 /nfs/dbraw/zinc/21/78/96/1066217896.db2.gz PVBRCOUILJFUGU-CGYQNGNCSA-N 0 0 511.583 -1.075 50 0 KAAARN CC(C)[C@H]1NC(=O)CN(Cc2ccncc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952977423 1066217739 /nfs/dbraw/zinc/21/77/39/1066217739.db2.gz TYGMKTCAGIULGI-FKIWKMFDSA-N 0 0 595.701 -1.137 50 0 KAAARN CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)[C@@H](C)O ZINC001501056564 1066224048 /nfs/dbraw/zinc/22/40/48/1066224048.db2.gz DYNVFAUYAHJESK-NGPBCSSISA-N 0 0 778.865 -3.467 50 0 KAAARN NC(=O)OC[C@@H](O)[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H]1O[C@H](n2cc(CO)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O ZINC001529382532 1066226019 /nfs/dbraw/zinc/22/60/19/1066226019.db2.gz YFZNSPMAOIVQRP-HSFOSJQRSA-N 0 0 507.409 -5.812 50 0 KAAARN