smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000003167736 552298597 /nfs/dbraw/zinc/29/85/97/552298597.db2.gz YJLVRHKPENJNGA-KTMXNEEYSA-N 0 1 547.250 3.921 40 30 KHEBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1 ZINC000005385080 552500357 /nfs/dbraw/zinc/50/03/57/552500357.db2.gz MCPHQNUQIUXVKY-RDRPBHBLSA-N 0 1 526.578 3.899 40 30 KHEBMN CCOc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N\OCCCc2ccccc2)cc1 ZINC000005722133 552507399 /nfs/dbraw/zinc/50/73/99/552507399.db2.gz AZLCZVMWAAIKJA-QLTSDVKISA-N 0 1 528.565 3.722 40 30 KHEBMN COc1ccccc1NC(=S)N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1 ZINC000006093328 552533928 /nfs/dbraw/zinc/53/39/28/552533928.db2.gz WPUUEEXPRGEKEX-CVKSISIWSA-N 0 1 508.585 3.867 40 30 KHEBMN COc1cc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1 ZINC000006126088 552534815 /nfs/dbraw/zinc/53/48/15/552534815.db2.gz PNGAUCNFVLKEPX-VAWYXSNFSA-N 0 1 519.377 3.866 40 30 KHEBMN CN(C)c1nc(=NN=Cc2cc(I)cc(I)c2O)nc(NCc2ccccc2)[nH]1 ZINC000008404069 553006398 /nfs/dbraw/zinc/00/63/98/553006398.db2.gz FSXUUJGMWZTQCS-FOKLQQMPSA-N 0 1 615.217 3.911 40 30 KHEBMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNC(=O)Nc3cccc(C#N)c3)n(C)n2)cc1OC ZINC000008635918 560210573 /nfs/dbraw/zinc/21/05/73/560210573.db2.gz VSFQFXQXICUZBI-PMOQBDJRSA-N 0 1 500.603 3.975 40 30 biogenic,in-vitro KHEBMN COc1ccc(NS(=O)(=O)c2ccc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000008686942 553116124 /nfs/dbraw/zinc/11/61/24/553116124.db2.gz ROIMASVNCNBDNT-KOEQRZSOSA-N 0 1 511.560 3.687 40 30 KHEBMN Clc1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCCOC4)n3)o2)cc1Cl ZINC000013575085 553474878 /nfs/dbraw/zinc/47/48/78/553474878.db2.gz YYUOURGGNHQKLR-DHRITJCHSA-N 0 1 504.378 3.905 40 30 KHEBMN CN(CCO)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000014360135 553513821 /nfs/dbraw/zinc/51/38/21/553513821.db2.gz GIVGPCSBISJXFG-BUVRLJJBSA-N 0 1 503.968 3.924 40 30 KHEBMN CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000014360135 553513819 /nfs/dbraw/zinc/51/38/19/553513819.db2.gz GIVGPCSBISJXFG-BUVRLJJBSA-N 0 1 503.968 3.924 40 30 KHEBMN Oc1ccc(I)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000014920563 553521310 /nfs/dbraw/zinc/52/13/10/553521310.db2.gz AYQVZZJPAHFWJG-HMAPJEAMSA-N 0 1 507.380 3.608 40 30 KHEBMN O=[N+]([O-])c1cc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N3CCOCC3)n2)ccc1Br ZINC000016428719 553563162 /nfs/dbraw/zinc/56/31/62/553563162.db2.gz JSDBQVYWEKUDIH-FSJBWODESA-N 0 1 517.319 3.708 40 30 KHEBMN CCOC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)c1ccccc1 ZINC000016958395 553585412 /nfs/dbraw/zinc/58/54/12/553585412.db2.gz DLXAPOPTPPWGIB-CAPFRKAQSA-N 0 1 510.597 3.910 40 30 KHEBMN COc1ccccc1CN/N=C/c1cc(I)c(O)c(I)c1 ZINC000020761291 553695910 /nfs/dbraw/zinc/69/59/10/553695910.db2.gz FRRUHMWYRDOUIS-QGMBQPNBSA-N 0 1 508.097 3.734 40 30 KHEBMN COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC(O)=CSc3nccc(C)n3)c2c1 ZINC000022828446 553753789 /nfs/dbraw/zinc/75/37/89/553753789.db2.gz IMMVQWYXSZLYFE-UHFFFAOYSA-N 0 1 504.620 3.601 40 30 KHEBMN CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O ZINC000029752955 553855204 /nfs/dbraw/zinc/85/52/04/553855204.db2.gz UBFGCJJWQOWZEC-NQZBTDCJSA-N 0 1 548.614 3.608 40 30 KHEBMN Clc1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1Cl ZINC000033395584 553958480 /nfs/dbraw/zinc/95/84/80/553958480.db2.gz OLZHLCRPFPRWMH-QFEZKATASA-N 0 1 504.378 3.558 40 30 KHEBMN CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)=NNc1cc2c(cc1Br)OCCO2 ZINC000059797610 554430624 /nfs/dbraw/zinc/43/06/24/554430624.db2.gz JKVCFVKRHIQEEK-KOEQRZSOSA-N 0 1 516.348 3.628 40 30 KHEBMN CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O ZINC000067283919 554530177 /nfs/dbraw/zinc/53/01/77/554530177.db2.gz UBFGCJJWQOWZEC-XFPJRNFQSA-N 0 1 548.614 3.608 40 30 KHEBMN CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O ZINC000067284052 554530258 /nfs/dbraw/zinc/53/02/58/554530258.db2.gz UBFGCJJWQOWZEC-LPLGYCIKSA-N 0 1 548.614 3.608 40 30 KHEBMN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000079216639 553670763 /nfs/dbraw/zinc/67/07/63/553670763.db2.gz BTVYFIMKUHNOBZ-ZAWGRNBQSA-N 0 1 695.762 3.630 40 30 KHEBMN COc1ccc(NC(=O)C(N=Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)C(C)=O)cc1 ZINC000097982624 554003973 /nfs/dbraw/zinc/00/39/73/554003973.db2.gz YWOSGUQWMQRNOE-MHTZHOPKSA-N 0 1 540.580 3.741 40 30 KHEBMN CC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000097983684 554011022 /nfs/dbraw/zinc/01/10/22/554011022.db2.gz YJLVRHKPENJNGA-YPZZKDGISA-N 0 1 547.250 3.921 40 30 KHEBMN C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@@H](C)O1 ZINC000100153634 554232220 /nfs/dbraw/zinc/23/22/20/554232220.db2.gz WVDVSNNAWBZKJE-IWJXXNJYSA-N 0 1 575.629 3.632 40 30 KHEBMN C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000100153640 554232253 /nfs/dbraw/zinc/23/22/53/554232253.db2.gz WVDVSNNAWBZKJE-QKPQDPNESA-N 0 1 575.629 3.632 40 30 KHEBMN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000100191446 554244795 /nfs/dbraw/zinc/24/47/95/554244795.db2.gz MYWRMPSGZZBBKZ-OEAKJJBVSA-N 0 1 533.592 3.864 40 30 KHEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000100269154 554268629 /nfs/dbraw/zinc/26/86/29/554268629.db2.gz CLLITWLWWJPNGU-OEAKJJBVSA-N 0 1 531.576 3.618 40 30 KHEBMN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1 ZINC000100368944 554355250 /nfs/dbraw/zinc/35/52/50/554355250.db2.gz ASYQYPFTKIQMIX-QQXSKIMKSA-N 0 1 557.036 3.704 40 30 KHEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299648 554713080 /nfs/dbraw/zinc/71/30/80/554713080.db2.gz GOMLQYCHWNIDEA-KZMIKRDMSA-N 0 1 508.669 3.661 40 30 KHEBMN N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299652 554713116 /nfs/dbraw/zinc/71/31/16/554713116.db2.gz GOMLQYCHWNIDEA-IEHNHDSGSA-N 0 1 508.669 3.661 40 30 KHEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299657 554712970 /nfs/dbraw/zinc/71/29/70/554712970.db2.gz GOMLQYCHWNIDEA-DSUZULOTSA-N 0 1 508.669 3.661 40 30 KHEBMN N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299662 554713009 /nfs/dbraw/zinc/71/30/09/554713009.db2.gz GOMLQYCHWNIDEA-KPTISMGKSA-N 0 1 508.669 3.661 40 30 KHEBMN COc1ccc(NS(=O)(=O)c2cc(NN=C(C(C)=O)C(=O)Nc3ccc(C)cc3)ccc2OC)cc1 ZINC000102949409 555172436 /nfs/dbraw/zinc/17/24/36/555172436.db2.gz NRLMCTVSOAREPK-ZZIIXHQDSA-N 0 1 510.572 3.809 40 30 KHEBMN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NN=C(C#N)C(=O)Nc2ccccn2)cc1 ZINC000102949479 555172447 /nfs/dbraw/zinc/17/24/47/555172447.db2.gz NMNKQIUFGMFEDE-VEILYXNESA-N 0 1 543.403 3.974 40 30 KHEBMN Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000102981036 555187925 /nfs/dbraw/zinc/18/79/25/555187925.db2.gz REHWSMJGBMHJHZ-ZMOGYAJESA-N 0 1 539.401 3.863 40 30 KHEBMN CCN(CC)S(=O)(=O)c1ccc(NN=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000102983377 555189264 /nfs/dbraw/zinc/18/92/64/555189264.db2.gz FAHKDKJUPBSVDB-ZVHZXABRSA-N 0 1 531.576 3.921 40 30 KHEBMN COc1ccccc1NS(=O)(=O)c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000102983849 555189710 /nfs/dbraw/zinc/18/97/10/555189710.db2.gz HKGVWFOPDWUTJA-PCLIKHOPSA-N 0 1 556.557 3.595 40 30 KHEBMN COc1ccc(NS(=O)(=O)c2ccc(N=NC3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985476 555190525 /nfs/dbraw/zinc/19/05/25/555190525.db2.gz XANQJQKPRQLYIN-CLCOLTQESA-N 0 1 534.547 3.537 40 30 KHEBMN COc1ccc(NS(=O)(=O)c2ccc(N=NC3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000102985479 555190478 /nfs/dbraw/zinc/19/04/78/555190478.db2.gz XANQJQKPRQLYIN-LYBHJNIJSA-N 0 1 534.547 3.537 40 30 KHEBMN C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@H](C)O1 ZINC000103767105 555473804 /nfs/dbraw/zinc/47/38/04/555473804.db2.gz WVDVSNNAWBZKJE-DMNIGZBVSA-N 0 1 575.629 3.632 40 30 KHEBMN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000103851139 571364821 /nfs/dbraw/zinc/36/48/21/571364821.db2.gz IPDSEZBEDSZSOQ-LCYFTJDESA-N 0 1 538.338 3.835 40 30 KHEBMN N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851756 571365085 /nfs/dbraw/zinc/36/50/85/571365085.db2.gz KONNBHOWNJZIGU-YRNVUSSQSA-N 0 1 586.180 3.926 40 30 KHEBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N ZINC000103852727 571365610 /nfs/dbraw/zinc/36/56/10/571365610.db2.gz BIBCXTLTUFFPQU-UKTHLTGXSA-N 0 1 551.337 3.563 40 30 KHEBMN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000103852733 571365668 /nfs/dbraw/zinc/36/56/68/571365668.db2.gz WBENKNCHMXXLRP-GXDHUFHOSA-N 0 1 550.349 3.672 40 30 KHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OC ZINC000103852967 571365794 /nfs/dbraw/zinc/36/57/94/571365794.db2.gz IFHMSYFPCNTDPB-XNTDXEJSSA-N 0 1 533.375 3.700 40 30 KHEBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1 ZINC000104194058 571376518 /nfs/dbraw/zinc/37/65/18/571376518.db2.gz MCPHQNUQIUXVKY-MIXAMLLLSA-N 0 1 526.578 3.899 40 30 KHEBMN CCOc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N/OCCCc2ccccc2)cc1 ZINC000104285344 571378352 /nfs/dbraw/zinc/37/83/52/571378352.db2.gz AZLCZVMWAAIKJA-QFMPWRQOSA-N 0 1 528.565 3.722 40 30 KHEBMN COc1cc(COC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc(OC)c1OC ZINC000104414241 571380873 /nfs/dbraw/zinc/38/08/73/571380873.db2.gz KDQBIHGEGISIRZ-HSZRJFAPSA-N 0 1 579.719 3.594 40 30 KHEBMN COc1cc(COC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc(OC)c1OC ZINC000104414246 571380850 /nfs/dbraw/zinc/38/08/50/571380850.db2.gz KDQBIHGEGISIRZ-QHCPKHFHSA-N 0 1 579.719 3.594 40 30 KHEBMN O=[N+]([O-])c1ccc(N=NCc2cc(I)c(O)c(I)c2)c([N+](=O)[O-])c1 ZINC000105509209 571406753 /nfs/dbraw/zinc/40/67/53/571406753.db2.gz KUXWXNRSPKMQEU-OMCISZLKSA-N 0 1 554.038 3.864 40 30 KHEBMN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1)S(C)(=O)=O ZINC000106638358 571413190 /nfs/dbraw/zinc/41/31/90/571413190.db2.gz AMFOCLUOJLEWHN-UHFFFAOYSA-N 0 1 545.639 3.709 40 30 KHEBMN C/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000113889953 1066886354 /nfs/dbraw/zinc/88/63/54/1066886354.db2.gz PFJFPBDHCFMQPN-DQLJQAOOSA-N 0 1 522.708 3.628 40 30 KHEBMN COc1cc(/C=C2/S/C(=N/N=C/c3cc(I)cc(I)c3O)NC2=O)ccc1O ZINC000150350257 571461776 /nfs/dbraw/zinc/46/17/76/571461776.db2.gz DYHVNBIZECNJKU-OAGVAPOFSA-N 0 1 621.194 3.910 40 30 KHEBMN Cn1c(Sc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000150449736 571502084 /nfs/dbraw/zinc/50/20/84/571502084.db2.gz SUSKLLFKQUMXIN-OCSSWDANSA-N 0 1 665.714 3.782 40 30 KHEBMN O=[N+]([O-])c1ccc(N=NCc2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 ZINC000163525884 571536249 /nfs/dbraw/zinc/53/62/49/571536249.db2.gz SJMJSYGRBIJIJT-NDZAJKAJSA-N 0 1 637.700 3.947 40 30 KHEBMN N#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000164400069 571547270 /nfs/dbraw/zinc/54/72/70/571547270.db2.gz BASCDZIVZGVDEE-YRNVUSSQSA-N 0 1 633.180 3.769 40 30 KHEBMN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000164400199 571547155 /nfs/dbraw/zinc/54/71/55/571547155.db2.gz WMTPCQWNSNFEAA-XYOKQWHBSA-N 0 1 632.192 3.878 40 30 KHEBMN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=CC4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169717666 571559395 /nfs/dbraw/zinc/55/93/95/571559395.db2.gz BTVYFIMKUHNOBZ-VJMRJFDFSA-N 0 1 695.762 3.630 40 30 KHEBMN CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@]34CC[N@H+]1[C@H]42 ZINC000169737646 571559930 /nfs/dbraw/zinc/55/99/30/571559930.db2.gz QZRIMAMDGWAHPQ-WGOGSPBCSA-N 0 1 794.902 3.997 40 30 KHEBMN COc1ccc(CN/N=C/c2cc(I)c(O)c(I)c2)cc1OC ZINC000216051942 571592242 /nfs/dbraw/zinc/59/22/42/571592242.db2.gz JDWADRTWKYLLER-AWQFTUOYSA-N 0 1 538.123 3.742 40 30 KHEBMN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=CC4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000253654686 572301899 /nfs/dbraw/zinc/30/18/99/572301899.db2.gz BTVYFIMKUHNOBZ-OSIZACAASA-N 0 1 695.762 3.630 40 30 in-vitro KHEBMN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=CC4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000254131821 572302151 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/nfs/dbraw/zinc/26/66/98/1066266698.db2.gz UDYXQGQVZKVHLU-XMHGGMMESA-N 0 1 527.371 3.921 40 30 KHEBMN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC ZINC000409144758 1066738931 /nfs/dbraw/zinc/73/89/31/1066738931.db2.gz GLEZIYBGKWMTHP-WOJGMQOQSA-N 0 1 557.397 3.929 40 30 KHEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br ZINC000409146152 1066743258 /nfs/dbraw/zinc/74/32/58/1066743258.db2.gz RRXZQXVBKAJQKU-LDADJPATSA-N 0 1 527.371 3.921 40 30 KHEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OCC ZINC000409192156 1066762017 /nfs/dbraw/zinc/76/20/17/1066762017.db2.gz VAXLOBLXQTZJAG-RCCKNPSSSA-N 0 1 506.555 3.947 40 30 KHEBMN C=CCN1C(=O)NC(=O)/C(=C\c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409197518 1066766484 /nfs/dbraw/zinc/76/64/84/1066766484.db2.gz HPGVBTOQIVJPDP-LICLKQGHSA-N 0 1 532.334 3.835 40 30 KHEBMN C=CCN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1=S ZINC000409330028 1066796608 /nfs/dbraw/zinc/79/66/08/1066796608.db2.gz JSGXOIQAGJFJMM-POHAHGRESA-N 0 1 529.162 3.989 40 30 KHEBMN COc1c(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc(Br)cc1[N+](=O)[O-] ZINC000409333282 1066795728 /nfs/dbraw/zinc/79/57/28/1066795728.db2.gz OAYLBMXKVNEGQG-LSHDLFTRSA-N 0 1 505.308 3.946 40 30 KHEBMN C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000409333431 1066795694 /nfs/dbraw/zinc/79/56/94/1066795694.db2.gz SZWBVNYCJQIWJV-XNTDXEJSSA-N 0 1 556.428 3.920 40 30 KHEBMN CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(CNC)c2C#N)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409337852 1066799315 /nfs/dbraw/zinc/79/93/15/1066799315.db2.gz XUDICCOQPDYJBG-JOCHJYFZSA-N 0 1 525.631 3.637 40 30 KHEBMN CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(CNC)c2C#N)=N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000409337853 1066799166 /nfs/dbraw/zinc/79/91/66/1066799166.db2.gz XUDICCOQPDYJBG-QFIPXVFZSA-N 0 1 525.631 3.637 40 30 KHEBMN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409371671 1066811171 /nfs/dbraw/zinc/81/11/71/1066811171.db2.gz FXWVKYCYJMUGRM-NTUHNPAUSA-N 0 1 604.138 3.716 40 30 KHEBMN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I ZINC000409372542 1066810475 /nfs/dbraw/zinc/81/04/75/1066810475.db2.gz LQCAHTXVJYBZCS-VXLYETTFSA-N 0 1 553.312 3.997 40 30 KHEBMN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000409374371 1066283581 /nfs/dbraw/zinc/28/35/81/1066283581.db2.gz NSURGKJCWULNCZ-OQLLNIDSSA-N 0 1 522.295 3.510 40 30 KHEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I ZINC000409375361 1066809356 /nfs/dbraw/zinc/80/93/56/1066809356.db2.gz JPQBNWIUXNBVDP-SFQUDFHCSA-N 0 1 516.360 3.697 40 30 KHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC ZINC000409377782 1066813360 /nfs/dbraw/zinc/81/33/60/1066813360.db2.gz KSHPAWUESDPZMY-KGENOOAVSA-N 0 1 508.596 3.759 40 30 KHEBMN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000409380284 1066820173 /nfs/dbraw/zinc/82/01/73/1066820173.db2.gz BCFLRVQMDNSZIE-GZTJUZNOSA-N 0 1 546.386 3.706 40 30 KHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000409386254 1066814996 /nfs/dbraw/zinc/81/49/96/1066814996.db2.gz MCCYDAGQSAOADG-KGENOOAVSA-N 0 1 508.596 3.759 40 30 KHEBMN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1)S(C)(=O)=O ZINC000409410977 1066835260 /nfs/dbraw/zinc/83/52/60/1066835260.db2.gz BQNKFDUHFMVBMY-UHFFFAOYSA-N 0 1 545.639 3.709 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163788 1066840596 /nfs/dbraw/zinc/84/05/96/1066840596.db2.gz HEQJUHLPFNQGJM-JIMJEQGWSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163788 1066840591 /nfs/dbraw/zinc/84/05/91/1066840591.db2.gz HEQJUHLPFNQGJM-JIMJEQGWSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000644163789 1066840702 /nfs/dbraw/zinc/84/07/02/1066840702.db2.gz HEQJUHLPFNQGJM-KKUQBAQOSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000644163789 1066840695 /nfs/dbraw/zinc/84/06/95/1066840695.db2.gz HEQJUHLPFNQGJM-KKUQBAQOSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163790 1066840724 /nfs/dbraw/zinc/84/07/24/1066840724.db2.gz HEQJUHLPFNQGJM-TWJOJJKGSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000644163790 1066840717 /nfs/dbraw/zinc/84/07/17/1066840717.db2.gz HEQJUHLPFNQGJM-TWJOJJKGSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000644163791 1066840573 /nfs/dbraw/zinc/84/05/73/1066840573.db2.gz HEQJUHLPFNQGJM-UODIDJSMSA-N 0 1 578.799 3.639 40 30 KHEBMN CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000644163791 1066840566 /nfs/dbraw/zinc/84/05/66/1066840566.db2.gz HEQJUHLPFNQGJM-UODIDJSMSA-N 0 1 578.799 3.639 40 30 KHEBMN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCCCN2CCN(C)CC2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC001547138918 1066874747 /nfs/dbraw/zinc/87/47/47/1066874747.db2.gz ICEAEZLEALDWOD-OGAXGMFSSA-N 0 1 672.175 3.734 40 30 KHEBMN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCCCN2CCN(C)CC2)c2ccc(O)c(OC)c2)C(=O)C[C@H]1C ZINC001547138921 1066874526 /nfs/dbraw/zinc/87/45/26/1066874526.db2.gz ICEAEZLEALDWOD-UDKGILMDSA-N 0 1 672.175 3.734 40 30 KHEBMN COC1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](OC)C(OC(N)=O)C(C)C=C(C)C1=O)C2=O ZINC001560410011 1066878872 /nfs/dbraw/zinc/87/88/72/1066878872.db2.gz KBLYKCKUITYWNB-AOUJKTHWSA-N 0 1 613.732 3.531 40 30 KHEBMN