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)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000002005848 561680365 /nfs/dbraw/zinc/68/03/65/561680365.db2.gz RBSGUQYXRDKPAE-QFIPXVFZSA-N 1 0 524.621 4.958 10 0 investigational KJAERO COc1cc(Nc2nc3ccc(C(=O)N(CC(C)C)CC(C)C)cc3n2CCC[NH3+])cc(OC)c1OC ZINC000003821178 561683330 /nfs/dbraw/zinc/68/33/30/561683330.db2.gz CAZZOFVTEWRBNX-UHFFFAOYSA-N 1 0 511.667 4.909 10 0 KJAERO Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000003918440 561685441 /nfs/dbraw/zinc/68/54/41/561685441.db2.gz WVPSCZBMYQIZMS-QNRWOPMTSA-N 1 0 618.844 4.706 10 0 in-vitro KJAERO CN(C)C(=O)NC1(c2ccccc2)CC[NH+](CC[C@@]2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1 ZINC000003918583 561685430 /nfs/dbraw/zinc/68/54/30/561685430.db2.gz QNLIUVLFRVYNCV-XIFFEERXSA-N 1 0 576.688 4.985 10 0 investigational KJAERO CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cc(Cl)c(C)cc2c(C[NH+]2CCC(C)CC2)c1C3 ZINC000003921664 561685768 /nfs/dbraw/zinc/68/57/68/561685768.db2.gz KAQREZSTQZWNAG-GDLZYMKVSA-N 1 0 522.045 4.663 10 0 in-man KJAERO O=C(N[C@H]1CCN(Cc2ccc(OC3CC[NH2+]CC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000003964104 561691300 /nfs/dbraw/zinc/69/13/00/561691300.db2.gz SXVZDDYARZWATR-KRWDZBQOSA-N 1 0 527.290 4.891 10 0 in-vitro KJAERO [NH3+]C[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1 ZINC000004392988 552458443 /nfs/dbraw/zinc/45/84/43/552458443.db2.gz DAMXHAMKVXERLM-FVBCXUTKSA-N 1 0 539.724 4.731 10 0 in-vitro KJAERO CCOC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 ZINC000004426033 561695021 /nfs/dbraw/zinc/69/50/21/561695021.db2.gz ISJSHQTWOHGCMM-MUUNZHRXSA-N 1 0 613.825 4.531 10 0 KJAERO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004757002 552475627 /nfs/dbraw/zinc/47/56/27/552475627.db2.gz PIOPLCBLRJPREQ-HPZLRXOBSA-N 1 0 537.701 4.681 10 0 KJAERO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004757007 552475662 /nfs/dbraw/zinc/47/56/62/552475662.db2.gz PIOPLCBLRJPREQ-FLDOWQSXSA-N 1 0 537.701 4.681 10 0 KJAERO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004757011 552475601 /nfs/dbraw/zinc/47/56/01/552475601.db2.gz PIOPLCBLRJPREQ-VDIMUKOTSA-N 1 0 537.701 4.681 10 0 KJAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCCn3ccnc3)C[C@@H](c3ccccc3F)N21 ZINC000008636138 291866917 /nfs/dbraw/zinc/86/69/17/291866917.db2.gz SDLOMCXOGDYEDI-ABXDHCHGSA-N 1 0 501.606 4.528 10 0 KJAERO CCOC(=O)c1ccc(NC(=O)c2cn3nc(-c4ccc(OCC)cc4)cc3nc2C2CC[NH2+]CC2)cc1 ZINC000009639973 553292908 /nfs/dbraw/zinc/29/29/08/553292908.db2.gz ZRIVCTXXEXBIIE-UHFFFAOYSA-N 1 0 513.598 4.691 10 0 KJAERO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009836173 553310551 /nfs/dbraw/zinc/31/05/51/553310551.db2.gz WYPUEWBSZXVSLB-XOWTYJCDSA-N 1 0 505.446 4.960 10 0 KJAERO O=C(CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCCCC1 ZINC000011912572 553348796 /nfs/dbraw/zinc/34/87/96/553348796.db2.gz CSUXUBKMZGYDJE-LITSAYRRSA-N 1 0 521.725 4.853 10 0 KJAERO COc1ccccc1N1CCN([C@@H]2CC[N@H+](CC(C)C)C[C@@H]2CCC(=O)NCCc2ccccc2Cl)CC1 ZINC000012099119 553351185 /nfs/dbraw/zinc/35/11/85/553351185.db2.gz YUCBQNPGANCDJS-XTEPFMGCSA-N 1 0 541.180 4.956 10 0 KJAERO O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NCC1CCCCC1 ZINC000012245164 553355128 /nfs/dbraw/zinc/35/51/28/553355128.db2.gz YRKGRYKXLWRLPO-LITSAYRRSA-N 1 0 521.725 4.710 10 0 KJAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(c2ccc(F)cc2)CC1 ZINC000012482021 291880090 /nfs/dbraw/zinc/88/00/90/291880090.db2.gz JDXFYFFBJRULLL-VXKWHMMOSA-N 1 0 508.663 4.613 10 0 biogenic KJAERO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCc4ccc(Cl)cc4Cl)cc3)cc2n(C)c1=O ZINC000013723202 553486924 /nfs/dbraw/zinc/48/69/24/553486924.db2.gz ARCGTTXMXNLUCA-VWLOTQADSA-N 1 0 500.426 4.629 10 0 KJAERO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCc4ccc(Cl)cc4Cl)cc3)cc2n(C)c1=O ZINC000013723205 553486941 /nfs/dbraw/zinc/48/69/41/553486941.db2.gz ARCGTTXMXNLUCA-RUZDIDTESA-N 1 0 500.426 4.629 10 0 KJAERO CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730088 553487125 /nfs/dbraw/zinc/48/71/25/553487125.db2.gz ZQEMZSVBOGLRCI-UHFFFAOYSA-N 1 0 509.455 4.951 10 0 KJAERO CCOc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000013732905 553487148 /nfs/dbraw/zinc/48/71/48/553487148.db2.gz UEQFWPKZYCPSHX-UHFFFAOYSA-N 1 0 506.268 4.795 10 0 KJAERO O=C1N(Cc2ccccn2)C(=O)C2(CC[NH+](Cc3nc4ccccc4s3)CC2)N1CCc1ccccc1 ZINC000014543596 553518826 /nfs/dbraw/zinc/51/88/26/553518826.db2.gz HVRFVHOYBNLVIF-UHFFFAOYSA-N 1 0 511.651 4.733 10 0 KJAERO C[NH+](C)[C@@H]1CCN(Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000014975056 553522958 /nfs/dbraw/zinc/52/29/58/553522958.db2.gz GUXJDYNHDRYMEQ-BHBYDHKZSA-N 1 0 502.678 4.860 10 0 KJAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2 ZINC000014980942 553523199 /nfs/dbraw/zinc/52/31/99/553523199.db2.gz YKLVACUQRPNASV-BKMJKUGQSA-N 1 0 512.094 4.665 10 0 KJAERO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000020113663 553695344 /nfs/dbraw/zinc/69/53/44/553695344.db2.gz PIOPLCBLRJPREQ-PZZZBDDNSA-N 1 0 537.701 4.681 10 0 KJAERO COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@H]([NH2+]Cc3cc(C)ccc3C)CN1Cc1ccccc1)CC2 ZINC000020454770 553652670 /nfs/dbraw/zinc/65/26/70/553652670.db2.gz SQYYHVMAYBMMAW-VMPREFPWSA-N 1 0 513.682 4.638 10 0 KJAERO CCOc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874794 553700996 /nfs/dbraw/zinc/70/09/96/553700996.db2.gz IJZSMDAPBVOBFK-UHFFFAOYSA-N 1 0 506.470 4.531 10 0 KJAERO COc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876368 553700987 /nfs/dbraw/zinc/70/09/87/553700987.db2.gz YYDHBGCOSNJKLB-UHFFFAOYSA-N 1 0 504.252 4.765 10 0 KJAERO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000020876480 553700958 /nfs/dbraw/zinc/70/09/58/553700958.db2.gz NVYQSANJRUUPQC-UHFFFAOYSA-N 1 0 509.853 4.661 10 0 KJAERO CCCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020932543 553704407 /nfs/dbraw/zinc/70/44/07/553704407.db2.gz DTEMXZMGDROBAA-UHFFFAOYSA-N 1 0 506.470 4.884 10 0 KJAERO CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463464 553742677 /nfs/dbraw/zinc/74/26/77/553742677.db2.gz SFRDINJBZFROJB-WQHUHPKTSA-N 1 0 595.854 4.700 10 0 biogenic KJAERO CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463470 553742611 /nfs/dbraw/zinc/74/26/11/553742611.db2.gz SFRDINJBZFROJB-URODKANYSA-N 1 0 595.854 4.700 10 0 biogenic KJAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@H]([NH2+]CCN3CCOCC3)C[C@@H](c3ccc(C(C)C)cc3)N21 ZINC000022796415 291866916 /nfs/dbraw/zinc/86/69/16/291866916.db2.gz UAHKZIJPNUXCBF-AYYXBPQESA-N 1 0 530.713 4.558 10 0 KJAERO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026994433 553822837 /nfs/dbraw/zinc/82/28/37/553822837.db2.gz QAGYKUNXZHXKMR-DPOQDUSSSA-N 1 0 567.796 4.748 10 0 KJAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nnc2c1 ZINC000028702764 561947178 /nfs/dbraw/zinc/94/71/78/561947178.db2.gz DYHVAHJSHIYCLL-UHFFFAOYSA-N 1 0 516.671 4.735 10 0 KJAERO CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1 ZINC000028817327 561964607 /nfs/dbraw/zinc/96/46/07/561964607.db2.gz LGVMUCFKYMVFOU-LBFZIJHGSA-N 1 0 702.865 4.779 10 0 KJAERO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028957633 561983324 /nfs/dbraw/zinc/98/33/24/561983324.db2.gz UQNMVTOJPFMVNB-UHFFFAOYSA-N 1 0 503.006 4.928 10 0 KJAERO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CC[NH+]4CCCC4)cc3)nc12 ZINC000028957649 561983280 /nfs/dbraw/zinc/98/32/80/561983280.db2.gz NXTAONONNMIHOO-UHFFFAOYSA-N 1 0 553.088 4.819 10 0 KJAERO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CC[NH2+]CC4)cc3)nc12 ZINC000028957678 561983252 /nfs/dbraw/zinc/98/32/52/561983252.db2.gz VAWLAPYBUJTXRS-UHFFFAOYSA-N 1 0 510.019 4.629 10 0 KJAERO Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028957688 561983244 /nfs/dbraw/zinc/98/32/44/561983244.db2.gz CSXVLYGUGWXOAL-UHFFFAOYSA-N 1 0 557.051 4.616 10 0 KJAERO Cc1cc(-c2cc(O)ccc2Br)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028957698 561983294 /nfs/dbraw/zinc/98/32/94/561983294.db2.gz AJVISBGKRJRTQV-UHFFFAOYSA-N 1 0 583.512 4.586 10 0 KJAERO Cc1cc(-c2cccc3[nH]ccc32)cc2nnc(Nc3ccc(S(=O)(=O)NCC[NH+]4CCCC4)cc3)nc12 ZINC000028957706 561983413 /nfs/dbraw/zinc/98/34/13/561983413.db2.gz SFYPWBCTUYQPBH-UHFFFAOYSA-N 1 0 527.654 4.599 10 0 KJAERO C[NH+](C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 ZINC000028964284 561984790 /nfs/dbraw/zinc/98/47/90/561984790.db2.gz FFFFWKNRTFCAMK-UHFFFAOYSA-N 1 0 539.546 4.917 10 0 KJAERO Cc1cc(C)cc(NCc2ccc3nc(NCCCN4CC[NH+](C)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134214 562003932 /nfs/dbraw/zinc/00/39/32/562003932.db2.gz SGOCXONVOXGMAO-UHFFFAOYSA-N 1 0 527.717 4.772 10 0 KJAERO Cc1ccc(Cn2c3nnc(CCC(=O)NCCC[N@H+](Cc4ccco4)C4CCCC4)n3c3ccccc3c2=O)cc1 ZINC000033356677 553943419 /nfs/dbraw/zinc/94/34/19/553943419.db2.gz CXBHDPXEUSKONC-UHFFFAOYSA-N 1 0 566.706 4.878 10 0 KJAERO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)NCC[NH+]4CCCC4)c3)nnc2c1 ZINC000034638340 562039413 /nfs/dbraw/zinc/03/94/13/562039413.db2.gz ARKFBOXVXRCIDN-UHFFFAOYSA-N 1 0 516.671 4.735 10 0 KJAERO CC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686408 553988387 /nfs/dbraw/zinc/98/83/87/553988387.db2.gz NLGUWGLLSGRJSX-YTMVLYRLSA-N 1 0 509.666 4.715 10 0 KJAERO CC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686409 553988366 /nfs/dbraw/zinc/98/83/66/553988366.db2.gz NLGUWGLLSGRJSX-PXJZQJOASA-N 1 0 509.666 4.715 10 0 KJAERO CC[C@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686410 553988472 /nfs/dbraw/zinc/98/84/72/553988472.db2.gz NLGUWGLLSGRJSX-LMSSTIIKSA-N 1 0 509.666 4.715 10 0 KJAERO CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+]1CCCC1 ZINC000034686411 553988447 /nfs/dbraw/zinc/98/84/47/553988447.db2.gz NLGUWGLLSGRJSX-XRKRLSELSA-N 1 0 509.666 4.715 10 0 KJAERO Cc1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)c(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)n1 ZINC000034729660 553997419 /nfs/dbraw/zinc/99/74/19/553997419.db2.gz DXMDHUUPPRLHSY-UHFFFAOYSA-N 1 0 510.629 4.779 10 0 KJAERO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000034830380 554015386 /nfs/dbraw/zinc/01/53/86/554015386.db2.gz LOVVWSGIRWKBJK-KDYSTLNUSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000034830381 554015216 /nfs/dbraw/zinc/01/52/16/554015216.db2.gz LOVVWSGIRWKBJK-IDISGSTGSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000034830420 554015794 /nfs/dbraw/zinc/01/57/94/554015794.db2.gz DSHUDMVSWFKBJA-KDYSTLNUSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000034830421 554015549 /nfs/dbraw/zinc/01/55/49/554015549.db2.gz DSHUDMVSWFKBJA-IDISGSTGSA-N 1 0 505.659 4.906 10 0 KJAERO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000034830542 554015957 /nfs/dbraw/zinc/01/59/57/554015957.db2.gz CEVWKYUFMKFVRU-WINIVTDRSA-N 1 0 509.622 4.737 10 0 KJAERO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000034830543 554016147 /nfs/dbraw/zinc/01/61/47/554016147.db2.gz CEVWKYUFMKFVRU-PPHZAIPVSA-N 1 0 509.622 4.737 10 0 KJAERO CCc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)c(C(=O)NCCCOC)c2)cc1 ZINC000035707324 554065194 /nfs/dbraw/zinc/06/51/94/554065194.db2.gz LGTDCPDPEPFSSC-UHFFFAOYSA-N 1 0 514.670 4.590 10 0 KJAERO C[NH+](C)CCNC(=O)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Cl)c2Cl)n1 ZINC000036023833 554139892 /nfs/dbraw/zinc/13/98/92/554139892.db2.gz HHRHYDLMZCUMLK-UHFFFAOYSA-N 1 0 514.457 4.999 10 0 KJAERO CC(C)C(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000036116626 554182089 /nfs/dbraw/zinc/18/20/89/554182089.db2.gz QFSNUGRRLUFAGK-AREMUKBSSA-N 1 0 511.732 4.957 10 0 KJAERO CC(C)C(=O)N(CC[NH+]1CCCC1)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036116627 554182152 /nfs/dbraw/zinc/18/21/52/554182152.db2.gz QFSNUGRRLUFAGK-SANMLTNESA-N 1 0 511.732 4.957 10 0 KJAERO C[NH+](C)CCNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1 ZINC000037427124 554246532 /nfs/dbraw/zinc/24/65/32/554246532.db2.gz MYFYOMCQPQAUMX-UHFFFAOYSA-N 1 0 520.486 4.904 10 0 KJAERO Cc1ccc(Cl)cc1Nc1nc(C(=O)N(CCC(=O)NCC[NH+](C)C)Cc2ccccc2)cs1 ZINC000037436266 554247848 /nfs/dbraw/zinc/24/78/48/554247848.db2.gz CNYOIMKLHPJTNT-UHFFFAOYSA-N 1 0 500.068 4.559 10 0 KJAERO COc1cccc2c1[C@@H]1C[N@H+](CCCCn3c(=O)[nH]c4c5nc(-c6ccccc6)cnc5sc4c3=O)C[C@H]1CO2 ZINC000038148340 562065771 /nfs/dbraw/zinc/06/57/71/562065771.db2.gz WDTAYDBPNYFWDR-VQTJNVASSA-N 1 0 555.660 4.671 10 0 in-vitro KJAERO C[NH+]1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1 ZINC000038150047 554271188 /nfs/dbraw/zinc/27/11/88/554271188.db2.gz RVWUTVFNUCNTII-ANYBSYGZSA-N 1 0 545.083 4.674 10 0 KJAERO COc1cc2nc(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040973763 562087015 /nfs/dbraw/zinc/08/70/15/562087015.db2.gz MMYMTFWMJSXBLE-SFHVURJKSA-N 1 0 512.054 4.717 10 0 KJAERO CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CC[N@@H+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C ZINC000043171152 562646521 /nfs/dbraw/zinc/64/65/21/562646521.db2.gz ZMCJFJZOSKEMOM-DNKZPPIMSA-N 1 0 559.677 4.816 10 0 investigational KJAERO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1 ZINC000043176687 562646644 /nfs/dbraw/zinc/64/66/44/562646644.db2.gz LJKJYKWDLJUZHA-UHFFFAOYSA-N 1 0 502.972 5.000 10 0 KJAERO Cc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(CN5CC[NH+](C)CC5)cc4)ccc3C)n2)cn1 ZINC000049018631 562663313 /nfs/dbraw/zinc/66/33/13/562663313.db2.gz AFMXVBAHMGWYAZ-UHFFFAOYSA-N 1 0 507.642 4.899 10 0 KJAERO C[NH+]1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc5c(cnn5CC(F)(F)F)c(N5C[C@H]6CC[C@@H](C5)O6)n4)cc3)cc2)CC1 ZINC000049694812 562669792 /nfs/dbraw/zinc/66/97/92/562669792.db2.gz IZEKUGZAKDZVTI-PLQXJYEYSA-N 1 0 621.668 4.819 10 0 KJAERO CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000064490563 562705931 /nfs/dbraw/zinc/70/59/31/562705931.db2.gz YPHDIMUXXABSSO-YTTGMZPUSA-N 1 0 617.768 4.640 10 0 investigational KJAERO C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1 ZINC000066102467 562711499 /nfs/dbraw/zinc/71/14/99/562711499.db2.gz MJCMZCKWGQIJNV-UHFFFAOYSA-N 1 0 511.051 4.910 10 0 KJAERO COc1ccccc1-c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CN(Cc2ccccn2)Cc2ccccn2)n(C)n1 ZINC000067870604 571360822 /nfs/dbraw/zinc/36/08/22/571360822.db2.gz JQRMKQFUFBSGER-AQHOXQCLSA-N 1 0 508.670 4.766 10 0 biogenic KJAERO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH+]3CCOCC3)C[C@@H](c3ccc(OC(F)(F)F)cc3)N21 ZINC000067879216 291866498 /nfs/dbraw/zinc/86/64/98/291866498.db2.gz BYONBFPPUQGKIB-TZAMREQXSA-N 1 0 529.559 4.743 10 0 KJAERO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000070463348 553594449 /nfs/dbraw/zinc/59/44/49/553594449.db2.gz QAGYKUNXZHXKMR-FQSUMGLXSA-N 1 0 567.796 4.748 10 0 aggregator KJAERO C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286248 553658159 /nfs/dbraw/zinc/65/81/59/553658159.db2.gz MJAWNADQWQTPRP-BOOJYBOXSA-N 1 0 551.813 4.704 10 0 in-vitro KJAERO C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286250 553658171 /nfs/dbraw/zinc/65/81/71/553658171.db2.gz MJAWNADQWQTPRP-ZKLQLDKHSA-N 1 0 551.813 4.704 10 0 in-vitro KJAERO C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286255 553658121 /nfs/dbraw/zinc/65/81/21/553658121.db2.gz MJAWNADQWQTPRP-HVLWWURPSA-N 1 0 551.813 4.704 10 0 in-vitro KJAERO C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286258 553658490 /nfs/dbraw/zinc/65/84/90/553658490.db2.gz MJAWNADQWQTPRP-LUACNGKSSA-N 1 0 551.813 4.704 10 0 in-vitro KJAERO O=C(OCc1ccccc1)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(OCc3ccccc3)cc2c1=O ZINC000077286524 553658405 /nfs/dbraw/zinc/65/84/05/553658405.db2.gz RCDDEIHDSMWOGY-UHFFFAOYSA-N 1 0 509.606 4.682 10 0 in-vitro KJAERO CC/C(=C(/c1ccc(OCC[NH2+]C)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1)c1ccccc1 ZINC000077287254 553659042 /nfs/dbraw/zinc/65/90/42/553659042.db2.gz CESRAWXQBHOYOA-ZUUUOYGYSA-N 1 0 689.758 4.726 10 0 in-vitro KJAERO OCc1cc([C@@H](O)COc2ccc([C@@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)cc2CO)ccc1O ZINC000077300507 553660575 /nfs/dbraw/zinc/66/05/75/553660575.db2.gz ZHRQOSRFSAZSAM-LQJZCPKCSA-N 1 0 581.750 4.712 10 0 in-vitro KJAERO OCc1cc([C@@H](O)COc2ccc([C@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)cc2CO)ccc1O ZINC000077300510 553660611 /nfs/dbraw/zinc/66/06/11/553660611.db2.gz ZHRQOSRFSAZSAM-SAIUNTKASA-N 1 0 581.750 4.712 10 0 in-vitro KJAERO OCc1cc([C@H](O)COc2ccc([C@@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)cc2CO)ccc1O ZINC000077300514 553660627 /nfs/dbraw/zinc/66/06/27/553660627.db2.gz ZHRQOSRFSAZSAM-JHOUSYSJSA-N 1 0 581.750 4.712 10 0 in-vitro KJAERO OCc1cc([C@H](O)COc2ccc([C@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)cc2CO)ccc1O ZINC000077300518 553660553 /nfs/dbraw/zinc/66/05/53/553660553.db2.gz ZHRQOSRFSAZSAM-CZNDPXEESA-N 1 0 581.750 4.712 10 0 in-vitro KJAERO C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077320072 553665400 /nfs/dbraw/zinc/66/54/00/553665400.db2.gz BDVOEHYJSAIGNA-YORPUSLSSA-N 1 0 563.824 4.870 10 0 in-vitro KJAERO C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077320075 553665442 /nfs/dbraw/zinc/66/54/42/553665442.db2.gz BDVOEHYJSAIGNA-WYTFEHHLSA-N 1 0 563.824 4.870 10 0 in-vitro KJAERO C=C/C=C/C[C@@H](C)[C@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077320077 553665459 /nfs/dbraw/zinc/66/54/59/553665459.db2.gz BDVOEHYJSAIGNA-VHTXJZRUSA-N 1 0 563.824 4.870 10 0 in-vitro KJAERO C=C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077320081 553665515 /nfs/dbraw/zinc/66/55/15/553665515.db2.gz BDVOEHYJSAIGNA-QWOCJQIRSA-N 1 0 563.824 4.870 10 0 in-vitro KJAERO Cc1c(NCC[NH+]2CCCC2)cc(C(O)=CCC(F)(F)F)cc1N1CCN(c2ncnc3n[nH]c(Br)c32)CC1 ZINC000084596942 562743887 /nfs/dbraw/zinc/74/38/87/562743887.db2.gz IKBSEBRGSVFUHM-UHFFFAOYSA-N 1 0 609.495 4.783 10 0 KJAERO Cc1cc(-c2c(Cl)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CC[NH+]4CCCC4)cc3)nc12 ZINC000096167824 562790683 /nfs/dbraw/zinc/79/06/83/562790683.db2.gz TUSPWWFNLLJPQM-UHFFFAOYSA-N 1 0 571.078 4.958 10 0 KJAERO Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC[NH3+])NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12 ZINC000096295588 553748337 /nfs/dbraw/zinc/74/83/37/553748337.db2.gz GFUSXCAFXALVNP-SANMLTNESA-N 1 0 511.578 4.686 10 0 KJAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000097986812 554025711 /nfs/dbraw/zinc/02/57/11/554025711.db2.gz LNICYGSQQNWDTJ-UHFFFAOYSA-N 1 0 566.706 4.764 10 0 KJAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000097986875 554026324 /nfs/dbraw/zinc/02/63/24/554026324.db2.gz IVVJLSQOOSODEH-UHFFFAOYSA-N 1 0 552.679 4.569 10 0 KJAERO COc1cc(C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)ccc1Nc1ccc2c(c1)Nc1ccccc1C(=O)N2 ZINC000100070491 554201369 /nfs/dbraw/zinc/20/13/69/554201369.db2.gz OZMKBCQKHUJOFP-UHFFFAOYSA-N 1 0 540.668 4.600 10 0 KJAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000101036644 554565750 /nfs/dbraw/zinc/56/57/50/554565750.db2.gz DXVAVWFHVZZFCW-UHFFFAOYSA-N 1 0 570.669 4.708 10 0 KJAERO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)CC2)c1 ZINC000101051781 554568649 /nfs/dbraw/zinc/56/86/49/554568649.db2.gz QRVXZTXLHTVJGM-UHFFFAOYSA-N 1 0 612.178 4.624 10 0 KJAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)c(C)c1 ZINC000101340990 554735352 /nfs/dbraw/zinc/73/53/52/554735352.db2.gz UUUTZJARNODUSR-NDEPHWFRSA-N 1 0 555.741 4.683 10 0 KJAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)c(C)c1 ZINC000101340992 554735300 /nfs/dbraw/zinc/73/53/00/554735300.db2.gz UUUTZJARNODUSR-MUUNZHRXSA-N 1 0 555.741 4.683 10 0 KJAERO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@@H]2C)c1 ZINC000101532094 554794714 /nfs/dbraw/zinc/79/47/14/554794714.db2.gz PZKNCYYBBZZPHM-VWLOTQADSA-N 1 0 612.178 4.704 10 0 KJAERO CC(C)[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)Cc1ccco1 ZINC000101532135 554794690 /nfs/dbraw/zinc/79/46/90/554794690.db2.gz VWQNBDUSTCYNDO-UHFFFAOYSA-N 1 0 561.086 4.688 10 0 KJAERO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@@H]2C)c1 ZINC000101532547 554795027 /nfs/dbraw/zinc/79/50/27/554795027.db2.gz PUJQNZAQBDMSJW-VWLOTQADSA-N 1 0 612.178 4.704 10 0 KJAERO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000101532576 554795036 /nfs/dbraw/zinc/79/50/36/554795036.db2.gz MZQVSARXSOMKCV-UHFFFAOYSA-N 1 0 573.097 4.833 10 0 KJAERO CC(C)[N@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)Cc1ccco1 ZINC000101532587 554795039 /nfs/dbraw/zinc/79/50/39/554795039.db2.gz ONORTGGAONQKAF-UHFFFAOYSA-N 1 0 561.086 4.688 10 0 KJAERO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@@]12c1ccc(Cl)cc1NC2=O ZINC000101685982 562811711 /nfs/dbraw/zinc/81/17/11/562811711.db2.gz MZBOZBMARIQZGX-SRZCFZEISA-N 1 0 548.486 4.912 10 0 KJAERO COc1cc(CN2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)ccc1O ZINC000101751089 554835012 /nfs/dbraw/zinc/83/50/12/554835012.db2.gz IAGFGIUKDKXLOH-OZXSUGGESA-N 1 0 539.648 4.763 10 0 KJAERO CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2C[NH2+]Cc2cccc(C(F)(F)F)c2)CC1 ZINC000101769480 554837426 /nfs/dbraw/zinc/83/74/26/554837426.db2.gz ZKTYZHVMFBUJIP-UHFFFAOYSA-N 1 0 532.563 4.839 10 0 KJAERO COc1ccc(OC)c(C(=O)N2CCN(CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1 ZINC000102028603 554867617 /nfs/dbraw/zinc/86/76/17/554867617.db2.gz CYKLQVASEHCPNB-UHFFFAOYSA-N 1 0 554.691 4.721 10 0 KJAERO O=C(CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(F)c1 ZINC000102089161 554877196 /nfs/dbraw/zinc/87/71/96/554877196.db2.gz DRKHOBYJQCINQJ-BHBYDHKZSA-N 1 0 547.694 4.512 10 0 KJAERO CCOc1c(Br)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1Br ZINC000102553419 554963162 /nfs/dbraw/zinc/96/31/62/554963162.db2.gz YDVASPZNUFGDPU-UHFFFAOYSA-N 1 0 527.286 4.858 10 0 KJAERO COc1cc(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000102553501 554963103 /nfs/dbraw/zinc/96/31/03/554963103.db2.gz YXUGPTLWDZBFFG-UHFFFAOYSA-N 1 0 526.460 4.894 10 0 KJAERO C[N@H+](Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102660550 555000132 /nfs/dbraw/zinc/00/01/32/555000132.db2.gz MUCDNCKLDRACOZ-UHFFFAOYSA-N 1 0 571.168 4.967 10 0 KJAERO COc1ccc(CCNC(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000102707456 555015426 /nfs/dbraw/zinc/01/54/26/555015426.db2.gz OTOJRRIGBARFTK-BFGHFXMOSA-N 1 0 584.780 4.953 10 0 KJAERO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000103581888 555451264 /nfs/dbraw/zinc/45/12/64/555451264.db2.gz WYPUEWBSZXVSLB-TZPNTHKFSA-N 1 0 505.446 4.960 10 0 KJAERO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000103956346 571370479 /nfs/dbraw/zinc/37/04/79/571370479.db2.gz IEMHBBXIWDTJIB-UHFFFAOYSA-N 1 0 533.488 4.715 10 0 KJAERO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000104208782 571376951 /nfs/dbraw/zinc/37/69/51/571376951.db2.gz LHBVUXYIJXYDGU-UHFFFAOYSA-N 1 0 554.304 4.770 10 0 KJAERO Cn1nnnc1SCCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000104209750 571376946 /nfs/dbraw/zinc/37/69/46/571376946.db2.gz CYSCFZACYQIEKR-UHFFFAOYSA-N 1 0 527.286 4.586 10 0 KJAERO CCCOc1c(Br)cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Br ZINC000104465117 571381029 /nfs/dbraw/zinc/38/10/29/571381029.db2.gz VYGWDTNRPCRGHC-UHFFFAOYSA-N 1 0 527.286 4.858 10 0 KJAERO CCCOc1c(Br)cc(Br)cc1C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000104466477 571380996 /nfs/dbraw/zinc/38/09/96/571380996.db2.gz CTFKRJFOHYBSMS-UHFFFAOYSA-N 1 0 527.286 4.858 10 0 KJAERO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@H]2C)c1 ZINC000104775791 571385989 /nfs/dbraw/zinc/38/59/89/571385989.db2.gz PZKNCYYBBZZPHM-RUZDIDTESA-N 1 0 612.178 4.704 10 0 KJAERO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@H]2C)c1 ZINC000104775809 571385974 /nfs/dbraw/zinc/38/59/74/571385974.db2.gz PUJQNZAQBDMSJW-RUZDIDTESA-N 1 0 612.178 4.704 10 0 KJAERO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000105060362 571390857 /nfs/dbraw/zinc/39/08/57/571390857.db2.gz LOVVWSGIRWKBJK-ZBLYBZFDSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000105061383 571390955 /nfs/dbraw/zinc/39/09/55/571390955.db2.gz DSHUDMVSWFKBJA-ZBLYBZFDSA-N 1 0 505.659 4.906 10 0 KJAERO C[C@@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000105061428 571391083 /nfs/dbraw/zinc/39/10/83/571391083.db2.gz CEVWKYUFMKFVRU-XHCCPWGMSA-N 1 0 509.622 4.737 10 0 KJAERO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000107386074 571419914 /nfs/dbraw/zinc/41/99/14/571419914.db2.gz LAISXMVECHXPAA-OUTSHDOLSA-N 1 0 551.778 4.851 10 0 KJAERO CC[NH+](CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(Cc2ccc(Br)cc2)no1 ZINC000117722455 571443391 /nfs/dbraw/zinc/44/33/91/571443391.db2.gz GRNDLXMMVREWEC-HSZRJFAPSA-N 1 0 549.535 4.748 10 0 KJAERO O=C(Nc1ccn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)n1)c1ccccc1 ZINC000137234190 571450165 /nfs/dbraw/zinc/45/01/65/571450165.db2.gz DMFVVKPXZHMPKX-XDFJSJKPSA-N 1 0 572.665 4.679 10 0 KJAERO C=CC(=O)Nc1cc2c(cc1OCC[NH2+]CC(C)=O)ncnc2Nc1cc(Cl)c(Br)cc1F ZINC000143005418 562834499 /nfs/dbraw/zinc/83/44/99/562834499.db2.gz MLSWVVZNGKLNPB-UHFFFAOYSA-N 1 0 536.789 4.610 10 0 KJAERO C[N@@H+]1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1 ZINC000143841389 562835316 /nfs/dbraw/zinc/83/53/16/562835316.db2.gz LZNRTNXWTSKNMC-UHFFFAOYSA-N 1 0 503.969 4.688 10 0 KJAERO COC[C@H](C)[NH2+][C@H]1CC[C@@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 ZINC000144844460 571456525 /nfs/dbraw/zinc/45/65/25/571456525.db2.gz XWQVQSXLXAXOPJ-ACRUOGEOSA-N 1 0 513.086 4.877 10 0 KJAERO COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000169771427 571560130 /nfs/dbraw/zinc/56/01/30/571560130.db2.gz PIOPLCBLRJPREQ-KUWSLDBXSA-N 1 0 537.701 4.681 10 0 KJAERO C[C@H]1CN(C(=O)CC[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000245343024 572237402 /nfs/dbraw/zinc/23/74/02/572237402.db2.gz CEVWKYUFMKFVRU-UZTOHYMASA-N 1 0 509.622 4.737 10 0 KJAERO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000248062102 572252965 /nfs/dbraw/zinc/25/29/65/572252965.db2.gz DSHUDMVSWFKBJA-JIPXPUAJSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 ZINC000248088040 572253478 /nfs/dbraw/zinc/25/34/78/572253478.db2.gz LOVVWSGIRWKBJK-JIPXPUAJSA-N 1 0 505.659 4.906 10 0 KJAERO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C ZINC000253387925 562881801 /nfs/dbraw/zinc/88/18/01/562881801.db2.gz QAGYKUNXZHXKMR-KSSHPFDJSA-N 1 0 567.796 4.748 10 0 aggregator KJAERO Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000253387926 562881811 /nfs/dbraw/zinc/88/18/11/562881811.db2.gz QAGYKUNXZHXKMR-UUHOWJAFSA-N 1 0 567.796 4.748 10 0 aggregator KJAERO CCOC(CN(CCc1ccccc1)C(=O)CCc1ccc2ccccc2c1NC(=O)[C@H](C)[NH3+])OCC ZINC000261507804 572112701 /nfs/dbraw/zinc/11/27/01/572112701.db2.gz MMQBNZRKXAGKCX-QFIPXVFZSA-N 1 0 505.659 4.529 10 0 KJAERO CCOC(CN(CCc1ccccc1)C(=O)CCc1ccc(OC(C)(C)C)cc1NC(=O)[C@H](C)[NH3+])OCC ZINC000261508262 572112681 /nfs/dbraw/zinc/11/26/81/572112681.db2.gz QXMJYBDKYUWPEY-QFIPXVFZSA-N 1 0 527.706 4.553 10 0 KJAERO CCOC(CN(CCc1ccccc1)C(=O)CCc1c(NC(=O)[C@H](C)[NH3+])ccc2ccccc21)OCC ZINC000261508913 572112776 /nfs/dbraw/zinc/11/27/76/572112776.db2.gz YGLXBVGVSPVYTH-QFIPXVFZSA-N 1 0 505.659 4.529 10 0 KJAERO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1 ZINC000299859543 562892756 /nfs/dbraw/zinc/89/27/56/562892756.db2.gz IECLOJOEQKLKIS-MCLRFQSUSA-N 1 0 525.709 4.585 10 0 KJAERO