smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)s1 ZINC000013756180 453487665 /nfs/dbraw/zinc/48/76/65/453487665.db2.gz RFGJUMMSYFUJKE-LCYFTJDESA-N 0 2 326.377 3.031 50 10 EGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000013571491 304656826 /nfs/dbraw/zinc/65/68/26/304656826.db2.gz ANIHMRJCMITPSC-GXDHUFHOSA-N 0 2 326.739 3.006 50 10 EGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000000086786 304657203 /nfs/dbraw/zinc/65/72/03/304657203.db2.gz QJQDAGSWOQCYLX-FMIVXFBMSA-N 0 2 344.729 3.146 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(F)cc3)C2=O)cc1C ZINC000006858391 301622906 /nfs/dbraw/zinc/62/29/06/301622906.db2.gz KXSACIINLBKBCI-YBEGLDIGSA-N 0 2 338.338 3.109 50 10 EGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000134647 452517364 /nfs/dbraw/zinc/51/73/64/452517364.db2.gz QUQSYBLTTCLMLB-KPKJPENVSA-N 0 2 349.173 3.160 50 10 EGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000002121641 452685516 /nfs/dbraw/zinc/68/55/16/452685516.db2.gz CBPWFNJOVAQVIC-QGZVFWFLSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1 ZINC000006784051 452988787 /nfs/dbraw/zinc/98/87/87/452988787.db2.gz XTTXRENTONFBIU-GDNBJRDFSA-N 0 2 340.335 3.493 50 10 EGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000000521419 301479732 /nfs/dbraw/zinc/47/97/32/301479732.db2.gz YIRWECYWRIVZMF-WJDWOHSUSA-N 0 2 334.375 3.278 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)cc1Cl ZINC000004703256 452815536 /nfs/dbraw/zinc/81/55/36/452815536.db2.gz PIDHFVKRRKTWHC-SDQBBNPISA-N 0 2 346.795 3.376 50 10 EGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CCC)C(=O)[O-] ZINC000011866887 453334784 /nfs/dbraw/zinc/33/47/84/453334784.db2.gz BIZSJKMJQGGFJH-HNNXBMFYSA-N 0 2 347.411 3.184 50 10 EGCALN CC(C)CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000012382256 453359912 /nfs/dbraw/zinc/35/99/12/453359912.db2.gz CAJSAWMFPCQONH-SDQBBNPISA-N 0 2 338.410 3.158 50 10 EGCALN CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000004248211 210150777 /nfs/dbraw/zinc/15/07/77/210150777.db2.gz QSJJHHWOQNOFAN-CYBMUJFWSA-N 0 2 331.353 3.060 50 10 EGCALN O=S(=O)(Nc1ccc(F)cc1)c1c2nsnc2ccc1Cl ZINC000032579222 202227608 /nfs/dbraw/zinc/22/76/08/202227608.db2.gz AEPQGYAJRBAISE-UHFFFAOYSA-N 0 2 343.792 3.285 50 10 EGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccccc1 ZINC000000194521 304679371 /nfs/dbraw/zinc/67/93/71/304679371.db2.gz PAYSDIVTEWDIFN-WQLSENKSSA-N 0 2 333.174 3.455 50 10 EGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000000444925 280607747 /nfs/dbraw/zinc/60/77/47/280607747.db2.gz OOVWHWMJLZSJKB-SFQUDFHCSA-N 0 2 334.375 3.476 50 10 EGCALN CCCC[C@@H]([NH2+]Cc1c(O)ccc2c(CCC)cc(=O)oc21)C(=O)[O-] ZINC000035686314 202307781 /nfs/dbraw/zinc/30/77/81/202307781.db2.gz SWCREEAZBGSOCD-OAHLLOKOSA-N 0 2 347.411 3.184 50 10 EGCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Cl)ccc1O ZINC000004997317 201632947 /nfs/dbraw/zinc/63/29/47/201632947.db2.gz FDHWBIOMJMFEHN-JYRVWZFOSA-N 0 2 349.173 3.160 50 10 EGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)c1 ZINC000000448896 301225431 /nfs/dbraw/zinc/22/54/31/301225431.db2.gz PJAVRTVUFILJHE-RIYZIHGNSA-N 0 2 326.377 3.031 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccsc1 ZINC000000448994 452595806 /nfs/dbraw/zinc/59/58/06/452595806.db2.gz PKJBQRIZEBHIPM-KPKJPENVSA-N 0 2 332.768 3.068 50 10 EGCALN O=C(CS(=O)(=O)c1ccccc1)c1sc2ccccc2c1O ZINC000009614849 453257445 /nfs/dbraw/zinc/25/74/45/453257445.db2.gz RVDJUAONJMIERH-UHFFFAOYSA-N 0 2 332.402 3.264 50 10 EGCALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccc2nonc21 ZINC000014225375 453521810 /nfs/dbraw/zinc/52/18/10/453521810.db2.gz ICZNDFSQPXLOBK-UHFFFAOYSA-N 0 2 343.286 3.042 50 10 EGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000044826990 454121155 /nfs/dbraw/zinc/12/11/55/454121155.db2.gz ORGZOHXFQADIMN-UVTDQMKNSA-N 0 2 340.314 3.452 50 10 EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000004039855 210105621 /nfs/dbraw/zinc/10/56/21/210105621.db2.gz IQZDVXSHBFSQBL-OAHLLOKOSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(O)cc1 ZINC000009059099 135647473 /nfs/dbraw/zinc/64/74/73/135647473.db2.gz KYFOYHGUQYIOFT-XFXZXTDPSA-N 0 2 326.283 3.038 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(F)cc3)C2=O)cc1C ZINC000000450247 301622922 /nfs/dbraw/zinc/62/29/22/301622922.db2.gz KXSACIINLBKBCI-MHWRWJLKSA-N 0 2 338.338 3.109 50 10 EGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000013777592 453488609 /nfs/dbraw/zinc/48/86/09/453488609.db2.gz JXBLCRKRNDYWHK-JLHYYAGUSA-N 0 2 340.310 3.341 50 10 EGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccc(F)c3)C2=O)c1 ZINC000000449060 301225263 /nfs/dbraw/zinc/22/52/63/301225263.db2.gz BBUPIIXWPANYHS-MHWRWJLKSA-N 0 2 338.338 3.109 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000000179627 452528671 /nfs/dbraw/zinc/52/86/71/452528671.db2.gz NNGIIPOGKFNWEH-XNTDXEJSSA-N 0 2 340.766 3.315 50 10 EGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000002255668 452689785 /nfs/dbraw/zinc/68/97/85/452689785.db2.gz SGGCZVMEOZFAQS-XNTDXEJSSA-N 0 2 331.331 3.039 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3Cl)C2=O)cc1 ZINC000004704561 452815337 /nfs/dbraw/zinc/81/53/37/452815337.db2.gz SLMUOXAFRDNXOD-GXDHUFHOSA-N 0 2 340.766 3.315 50 10 EGCALN Cc1cccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1 ZINC000014011063 453498457 /nfs/dbraw/zinc/49/84/57/453498457.db2.gz MCGUHWNXFONWKF-GZTJUZNOSA-N 0 2 334.375 3.278 50 10 EGCALN O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1cccc2nonc21 ZINC000014255046 453526327 /nfs/dbraw/zinc/52/63/27/453526327.db2.gz JLSSMNOXUBMKAG-UHFFFAOYSA-N 0 2 344.179 3.330 50 10 EGCALN CC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000101346697 454470132 /nfs/dbraw/zinc/47/01/32/454470132.db2.gz NEMBDLSBQZACPI-UVTDQMKNSA-N 0 2 340.314 3.452 50 10 EGCALN Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000015659229 1291155192 /nfs/dbraw/zinc/15/51/92/1291155192.db2.gz PZWTUGLZICMLCN-LFIBNONCSA-N 0 2 345.358 3.143 50 10 EGCALN COc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000009334881 453248400 /nfs/dbraw/zinc/24/84/00/453248400.db2.gz NYQNGPHWQJJDTO-RPGBBNPCSA-N 0 2 338.319 3.351 50 10 EGCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013774106 453487792 /nfs/dbraw/zinc/48/77/92/453487792.db2.gz URQKCKQDZPBOMW-ZRDIBKRKSA-N 0 2 340.310 3.341 50 10 EGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=CC=Cc1ccco1 ZINC000017043054 453625970 /nfs/dbraw/zinc/62/59/70/453625970.db2.gz ADIAHUJSBVIDEF-NTOUICHMSA-N 0 2 326.283 3.482 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000000100702 452505979 /nfs/dbraw/zinc/50/59/79/452505979.db2.gz DENKAGNNYVMEJL-XYOKQWHBSA-N 0 2 341.279 3.003 50 10 EGCALN CCC(=O)N1N=C(c2cccs2)C[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000004248212 210150866 /nfs/dbraw/zinc/15/08/66/210150866.db2.gz WUJQCBQAKUHWKM-ZDUSSCGKSA-N 0 2 345.380 3.450 50 10 EGCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000000356229 452569957 /nfs/dbraw/zinc/56/99/57/452569957.db2.gz AZEDIJRJAPSNFS-NTEUORMPSA-N 0 2 333.174 3.455 50 10 EGCALN Cc1cccc(C(C)C)c1NS(=O)(=O)c1cccc2nonc21 ZINC000014257184 453527934 /nfs/dbraw/zinc/52/79/34/453527934.db2.gz WMKBMGUCLLIACT-UHFFFAOYSA-N 0 2 331.397 3.455 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1Cl ZINC000006173956 452925361 /nfs/dbraw/zinc/92/53/61/452925361.db2.gz QGIQCZMETRYSSY-WQLSENKSSA-N 0 2 346.795 3.376 50 10 EGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)s1 ZINC000015798855 453585881 /nfs/dbraw/zinc/58/58/81/453585881.db2.gz DLFPKTZDAZRWMY-MDWZMJQESA-N 0 2 346.795 3.376 50 10 EGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)s1 ZINC000013773991 301479429 /nfs/dbraw/zinc/47/94/29/301479429.db2.gz UQRSWKXHTMYYJP-JYRVWZFOSA-N 0 2 346.795 3.376 50 10 EGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)cc1 ZINC000001241592 452648655 /nfs/dbraw/zinc/64/86/55/452648655.db2.gz XTTXRENTONFBIU-XNTDXEJSSA-N 0 2 340.335 3.493 50 10 EGCALN CC(C)=CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12 ZINC000014763050 453543562 /nfs/dbraw/zinc/54/35/62/453543562.db2.gz ZZUFNBISWJNCEE-UHFFFAOYSA-N 0 2 328.320 3.277 50 10 endogenous,in-man EGCALN CC(C)=CCc1c(=O)cc(O)c2c(O)c3ccc(O)c(O)c3oc1-2 ZINC000014763050 453543566 /nfs/dbraw/zinc/54/35/66/453543566.db2.gz ZZUFNBISWJNCEE-UHFFFAOYSA-N 0 2 328.320 3.277 50 10 endogenous,in-man EGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)c1 ZINC000008913810 211016750 /nfs/dbraw/zinc/01/67/50/211016750.db2.gz SZRYJQCKVOJONX-XYOKQWHBSA-N 0 2 341.279 3.003 50 10 EGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(F)c3)C2=O)cc1 ZINC000004704222 288539290 /nfs/dbraw/zinc/53/92/90/288539290.db2.gz UHGZKRQYAJSXLV-WJDWOHSUSA-N 0 2 338.338 3.055 50 10 EGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccccc1 ZINC000002967468 452739207 /nfs/dbraw/zinc/73/92/07/452739207.db2.gz ZNYBPOMVPNFNES-ZRDIBKRKSA-N 0 2 326.739 3.006 50 10 EGCALN CCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)SC1=S ZINC000003152417 452746725 /nfs/dbraw/zinc/74/67/25/452746725.db2.gz UNSMONWJLBZONB-FLIBITNWSA-N 0 2 338.410 3.302 50 10 EGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccccc2)C1=O ZINC000000192693 302104007 /nfs/dbraw/zinc/10/40/07/302104007.db2.gz IJDWGUKHHJFWNA-DNRGFCISSA-N 0 2 332.359 3.218 50 10 EGCALN COc1ccccc1N1C(=O)NC(=O)C(=CC=Cc2ccco2)C1=O ZINC000009014297 453239957 /nfs/dbraw/zinc/23/99/57/453239957.db2.gz SHTVFFSGJJLIFG-GVVZRPPFSA-N 0 2 338.319 3.351 50 10 EGCALN Cc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000014010790 453497751 /nfs/dbraw/zinc/49/77/51/453497751.db2.gz NFWCCIXYFOLUBW-GDNBJRDFSA-N 0 2 340.766 3.315 50 10 EGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000004704552 301480106 /nfs/dbraw/zinc/48/01/06/301480106.db2.gz XJJMXLNHAVZAIZ-GZTJUZNOSA-N 0 2 334.375 3.278 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4ccccc4[nH]3)C2=O)cc1 ZINC000000478367 452603779 /nfs/dbraw/zinc/60/37/79/452603779.db2.gz OKVLARLGMKELSE-LFIBNONCSA-N 0 2 345.358 3.143 50 10 EGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccccc1[N+](=O)[O-] ZINC000100563686 219101961 /nfs/dbraw/zinc/10/19/61/219101961.db2.gz FMUNRBGNDIUVJJ-HNNXBMFYSA-N 0 2 327.365 3.478 50 10 EGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000013039782 301480020 /nfs/dbraw/zinc/48/00/20/301480020.db2.gz YIRWECYWRIVZMF-LFIBNONCSA-N 0 2 334.375 3.278 50 10 EGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])o2)C1=O ZINC000000084205 302103724 /nfs/dbraw/zinc/10/37/24/302103724.db2.gz NKCUHGFOPNRWOP-DHZHZOJOSA-N 0 2 341.279 3.003 50 10 EGCALN COc1cccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000017042608 453626138 /nfs/dbraw/zinc/62/61/38/453626138.db2.gz UNEUCEBISLGIQR-RNEAAXAUSA-N 0 2 338.319 3.351 50 10 EGCALN CC(=O)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000000087179 278176427 /nfs/dbraw/zinc/17/64/27/278176427.db2.gz IKICXBRNLCTRJL-MRXNPFEDSA-N 0 2 337.335 3.074 50 10 EGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1nc2ccccc2[nH]1 ZINC000008973212 304655496 /nfs/dbraw/zinc/65/54/96/304655496.db2.gz VWBLZWIJPKTKPD-BENRWUELSA-N 0 2 332.319 3.070 50 10 EGCALN O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000000092789 452504406 /nfs/dbraw/zinc/50/44/06/452504406.db2.gz IOGZNWGDOIDTMB-UHFFFAOYSA-N 0 2 343.162 3.453 50 10 EGCALN CCC(=O)N[C@@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000000087313 452504793 /nfs/dbraw/zinc/50/47/93/452504793.db2.gz NVKXHMNIODKIRH-OAHLLOKOSA-N 0 2 341.323 3.057 50 10 EGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000459549 452598632 /nfs/dbraw/zinc/59/86/32/452598632.db2.gz NBUFXEWVULAYRF-LHQXNBGVSA-N 0 2 336.322 3.048 50 10 EGCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013774034 453488305 /nfs/dbraw/zinc/48/83/05/453488305.db2.gz CNLQJLIWUSHMNC-GXDHUFHOSA-N 0 2 340.310 3.341 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(F)c1 ZINC000015745939 453584227 /nfs/dbraw/zinc/58/42/27/453584227.db2.gz ONZXCPIOKCTWNU-NTEUORMPSA-N 0 2 344.729 3.146 50 10 EGCALN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1cccc(Cl)c1 ZINC000004649609 210237249 /nfs/dbraw/zinc/23/72/49/210237249.db2.gz AANGHPAJPMERSQ-FMQUCBEESA-N 0 2 328.763 3.162 50 10 EGCALN COC(=O)c1ccccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100821571 219107849 /nfs/dbraw/zinc/10/78/49/219107849.db2.gz HLQXYIORVIMPJT-FOWTUZBSSA-N 0 2 335.363 3.192 50 10 EGCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000017181087 453631151 /nfs/dbraw/zinc/63/11/51/453631151.db2.gz OHZRROPSBIGXIR-JYRVWZFOSA-N 0 2 344.754 3.421 50 10 EGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/C=C/c1ccccc1 ZINC000000503897 304657144 /nfs/dbraw/zinc/65/71/44/304657144.db2.gz RXXCIPADXRALFH-UYQSWCAZSA-N 0 2 336.322 3.048 50 10 EGCALN Cc1cc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2[nH]1 ZINC000031721905 453852471 /nfs/dbraw/zinc/85/24/71/453852471.db2.gz DTCAHAMRWUMQGJ-UHFFFAOYSA-N 0 2 344.421 3.282 50 10 EGCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(F)cc1[N+](=O)[O-] ZINC000102580688 454510219 /nfs/dbraw/zinc/51/02/19/454510219.db2.gz ZXRCZAGMGJMIPK-UVTDQMKNSA-N 0 2 340.314 3.452 50 10 EGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccccc1 ZINC000000459258 1291019902 /nfs/dbraw/zinc/01/99/02/1291019902.db2.gz ZNYBPOMVPNFNES-BENRWUELSA-N 0 2 326.739 3.006 50 10 EGCALN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000014011214 302076254 /nfs/dbraw/zinc/07/62/54/302076254.db2.gz RGYCXNARJMLBFR-XNTDXEJSSA-N 0 2 340.766 3.315 50 10 EGCALN Cc1ccsc1C=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000000451399 452595266 /nfs/dbraw/zinc/59/52/66/452595266.db2.gz WFFCOHDWNUSYBC-NTEUORMPSA-N 0 2 340.404 3.340 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1C ZINC000004704475 452815514 /nfs/dbraw/zinc/81/55/14/452815514.db2.gz BQJUXLKXOSSYIS-ZROIWOOFSA-N 0 2 326.377 3.031 50 10 EGCALN Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 ZINC000006556404 452954421 /nfs/dbraw/zinc/95/44/21/452954421.db2.gz ZVWHFHQBQHDONN-UHFFFAOYSA-N 0 2 334.331 3.365 50 10 EGCALN 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FMUNRBGNDIUVJJ-OAHLLOKOSA-N 0 2 327.365 3.478 50 10 EGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C/c1ccco1 ZINC000000341559 452566924 /nfs/dbraw/zinc/56/69/24/452566924.db2.gz OYEWLNGOGRNHKM-RVDMUPIBSA-N 0 2 332.315 3.099 50 10 EGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CC=CNc2ccccc2)C1=O ZINC000004817410 452818956 /nfs/dbraw/zinc/81/89/56/452818956.db2.gz CLXRCDAPFXURLT-LZHOECQMSA-N 0 2 347.374 3.130 50 10 EGCALN Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000014010724 453498068 /nfs/dbraw/zinc/49/80/68/453498068.db2.gz DLWCWXLWJBKQEF-XYOKQWHBSA-N 0 2 346.795 3.376 50 10 EGCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O ZINC000100037549 219088930 /nfs/dbraw/zinc/08/89/30/219088930.db2.gz GRWQEXZZWRVXDZ-UHFFFAOYSA-N 0 2 336.299 3.387 50 10 EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC ZINC000004041701 210106644 /nfs/dbraw/zinc/10/66/44/210106644.db2.gz QUNCZWVRGYTLBS-APPDUMDISA-N 0 2 347.411 3.040 50 10 biogenic EGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CCC)C(=O)[O-] ZINC000011866888 211260827 /nfs/dbraw/zinc/26/08/27/211260827.db2.gz BIZSJKMJQGGFJH-OAHLLOKOSA-N 0 2 347.411 3.184 50 10 EGCALN CCC(=O)N[C@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000000087326 452504258 /nfs/dbraw/zinc/50/42/58/452504258.db2.gz NVKXHMNIODKIRH-HNNXBMFYSA-N 0 2 341.323 3.057 50 10 EGCALN CSc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000000122095 452514062 /nfs/dbraw/zinc/51/40/62/452514062.db2.gz MGPRSQWAHVFSEH-PTNGSMBKSA-N 0 2 338.388 3.075 50 10 EGCALN Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000000440876 452592216 /nfs/dbraw/zinc/59/22/16/452592216.db2.gz PZWTUGLZICMLCN-WJDWOHSUSA-N 0 2 345.358 3.143 50 10 EGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000100148650 219092606 /nfs/dbraw/zinc/09/26/06/219092606.db2.gz YNGNTLZWFUELHI-GXDHUFHOSA-N 0 2 338.323 3.019 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1 ZINC000002930619 304656885 /nfs/dbraw/zinc/65/68/85/304656885.db2.gz NYQCRFFOZATJJX-GXDHUFHOSA-N 0 2 326.739 3.006 50 10 EGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-] ZINC000008739326 453231497 /nfs/dbraw/zinc/23/14/97/453231497.db2.gz YECHRKVDYMBEAV-RAXLEYEMSA-N 0 2 337.291 3.102 50 10 EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000004039854 210106292 /nfs/dbraw/zinc/10/62/92/210106292.db2.gz IQZDVXSHBFSQBL-HNNXBMFYSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000012437013 211381903 /nfs/dbraw/zinc/38/19/03/211381903.db2.gz YNGNTLZWFUELHI-UVTDQMKNSA-N 0 2 338.323 3.019 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/C=C/c1ccco1 ZINC000000188904 452530445 /nfs/dbraw/zinc/53/04/45/452530445.db2.gz SRULBCQLTDESEP-GSPDUGTFSA-N 0 2 342.738 3.156 50 10 EGCALN Cn1cccc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000033352173 453915098 /nfs/dbraw/zinc/91/50/98/453915098.db2.gz KKGKNGNNPFAZEY-UKTHLTGXSA-N 0 2 329.743 3.185 50 10 EGCALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000004649651 210237307 /nfs/dbraw/zinc/23/73/07/210237307.db2.gz JHLCPMSUCOJGDA-QZQOTICOSA-N 0 2 336.277 3.347 50 10 EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@H](C)CC ZINC000004041705 210106623 /nfs/dbraw/zinc/10/66/23/210106623.db2.gz QUNCZWVRGYTLBS-DIFFPNOSSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC ZINC000004041698 210106158 /nfs/dbraw/zinc/10/61/58/210106158.db2.gz QUNCZWVRGYTLBS-GTNSWQLSSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12 ZINC000000300859 452557434 /nfs/dbraw/zinc/55/74/34/452557434.db2.gz ZIDMZBIYZNIQPJ-UHFFFAOYSA-N 0 2 349.962 3.038 50 10 EGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000014011220 453498519 /nfs/dbraw/zinc/49/85/19/453498519.db2.gz QIOSAMBOGXZNBY-XNTDXEJSSA-N 0 2 340.766 3.315 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)cc1C ZINC000000359331 452569601 /nfs/dbraw/zinc/56/96/01/452569601.db2.gz BQJUXLKXOSSYIS-NTEUORMPSA-N 0 2 326.377 3.031 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Cl)c3)C2=O)cc1 ZINC000005061508 452833929 /nfs/dbraw/zinc/83/39/29/452833929.db2.gz OXIMXCKKMVYLHP-GDNBJRDFSA-N 0 2 340.766 3.315 50 10 EGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1O ZINC000000314086 1291019714 /nfs/dbraw/zinc/01/97/14/1291019714.db2.gz ORYTUYUCLOMYRU-YRNVUSSQSA-N 0 2 349.173 3.160 50 10 EGCALN COC(=O)c1sccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100278037 219096237 /nfs/dbraw/zinc/09/62/37/219096237.db2.gz ISDHQEHLQZTKRX-JLHYYAGUSA-N 0 2 341.392 3.253 50 10 EGCALN O=c1c(-c2ccc3c(c2)OCCCO3)coc2c(O)c(O)ccc12 ZINC000005997832 452916212 /nfs/dbraw/zinc/91/62/12/452916212.db2.gz NJIPHPGCHIGNDN-UHFFFAOYSA-N 0 2 326.304 3.033 50 10 biogenic EGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3nc4ccccc4[nH]3)C2=O)c1 ZINC000006813388 452993978 /nfs/dbraw/zinc/99/39/78/452993978.db2.gz NKAZJVCYFQOEAJ-RAXLEYEMSA-N 0 2 346.346 3.378 50 10 EGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccccc1 ZINC000002991158 304656781 /nfs/dbraw/zinc/65/67/81/304656781.db2.gz ZVJZYQDCSJYFDR-NTEUORMPSA-N 0 2 326.739 3.006 50 10 EGCALN Cc1ccsc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000000449181 452594510 /nfs/dbraw/zinc/59/45/10/452594510.db2.gz LJJFNBMUCHNRQT-UKTHLTGXSA-N 0 2 326.377 3.031 50 10 EGCALN CCCC[C@H]([NH2+]Cc1c(O)ccc2c(CCC)cc(=O)oc21)C(=O)[O-] ZINC000035686313 213047714 /nfs/dbraw/zinc/04/77/14/213047714.db2.gz SWCREEAZBGSOCD-HNNXBMFYSA-N 0 2 347.411 3.184 50 10 EGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c(C)c1 ZINC000009058939 301183572 /nfs/dbraw/zinc/18/35/72/301183572.db2.gz YKLIETBMTATDGQ-GDNBJRDFSA-N 0 2 337.379 3.457 50 10 EGCALN Cc1ccc(C)c(NS(=O)(=O)c2c3nsnc3ccc2C)c1 ZINC000000296712 452556146 /nfs/dbraw/zinc/55/61/46/452556146.db2.gz PFNUUUINXPEFHV-UHFFFAOYSA-N 0 2 333.438 3.417 50 10 EGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1 ZINC000016309495 453599650 /nfs/dbraw/zinc/59/96/50/453599650.db2.gz CTTXWYHQYXTDOY-UVTDQMKNSA-N 0 2 337.291 3.102 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccs1 ZINC000002119680 304656865 /nfs/dbraw/zinc/65/68/65/304656865.db2.gz XYLSXYSCIIYVDW-XYOKQWHBSA-N 0 2 332.768 3.068 50 10 EGCALN CCCCc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256310 453526265 /nfs/dbraw/zinc/52/62/65/453526265.db2.gz YYHGONWTQNKABG-UHFFFAOYSA-N 0 2 331.397 3.366 50 10 EGCALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\C=C\c1ccco1 ZINC000015837509 453586094 /nfs/dbraw/zinc/58/60/94/453586094.db2.gz FLHSBPLXENYFQO-AVFBQEPNSA-N 0 2 332.718 3.090 50 10 EGCALN Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000000087423 452504525 /nfs/dbraw/zinc/50/45/25/452504525.db2.gz IUAWXZMJHJYKSZ-UHFFFAOYSA-N 0 2 339.829 3.454 50 10 EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000000087558 452504739 /nfs/dbraw/zinc/50/47/39/452504739.db2.gz YDZYEUWRQZNLJF-MHWRWJLKSA-N 0 2 345.358 3.143 50 10 biogenic EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c(C)c1 ZINC000001268927 452651035 /nfs/dbraw/zinc/65/10/35/452651035.db2.gz LVVLYEBHXOALBC-UKTHLTGXSA-N 0 2 326.377 3.236 50 10 EGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1Cl ZINC000004703304 452814083 /nfs/dbraw/zinc/81/40/83/452814083.db2.gz QCHPCQRNYZMDJA-UKTHLTGXSA-N 0 2 344.729 3.146 50 10 EGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccccc1 ZINC000013546450 453470482 /nfs/dbraw/zinc/47/04/82/453470482.db2.gz NBUFXEWVULAYRF-QSJINSDNSA-N 0 2 336.322 3.048 50 10 EGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@H](C)CC ZINC000004041714 210106003 /nfs/dbraw/zinc/10/60/03/210106003.db2.gz QUNCZWVRGYTLBS-PIGZYNQJSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1c(Cl)cccc1Cl ZINC000000446952 304679856 /nfs/dbraw/zinc/67/98/56/304679856.db2.gz SZVJCAPCQJGOBE-FMIVXFBMSA-N 0 2 333.174 3.455 50 10 EGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000002121640 452686622 /nfs/dbraw/zinc/68/66/22/452686622.db2.gz CBPWFNJOVAQVIC-KRWDZBQOSA-N 0 2 347.411 3.040 50 10 biogenic EGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000019797737 212070112 /nfs/dbraw/zinc/07/01/12/212070112.db2.gz YDZYEUWRQZNLJF-YBEGLDIGSA-N 0 2 345.358 3.143 50 10 EGCALN CCc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000000446576 452593514 /nfs/dbraw/zinc/59/35/14/452593514.db2.gz UAMZRFCTEQGAMV-ATVHPVEESA-N 0 2 334.375 3.224 50 10 EGCALN Cc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000002947478 452736010 /nfs/dbraw/zinc/73/60/10/452736010.db2.gz NFWCCIXYFOLUBW-XNTDXEJSSA-N 0 2 340.766 3.315 50 10 EGCALN Cc1noc(C)c1S(=O)(=O)Nc1nc(-c2ccccc2)cs1 ZINC000040267316 213285772 /nfs/dbraw/zinc/28/57/72/213285772.db2.gz HLOYNZXERVBTBW-UHFFFAOYSA-N 0 2 335.410 3.216 50 10 EGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000014011222 304656831 /nfs/dbraw/zinc/65/68/31/304656831.db2.gz PWLMIFFSEPMRJG-NTEUORMPSA-N 0 2 344.729 3.146 50 10 EGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)s1 ZINC000000447559 301479972 /nfs/dbraw/zinc/47/99/72/301479972.db2.gz NVSYSGOQDCXTBL-NTEUORMPSA-N 0 2 326.377 3.031 50 10 EGCALN CCCCc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000014255781 453526629 /nfs/dbraw/zinc/52/66/29/453526629.db2.gz UPODSJXKYWFDLW-UHFFFAOYSA-N 0 2 331.397 3.366 50 10 EGCALN