smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002121311 203823630 /nfs/dbraw/zinc/82/36/30/203823630.db2.gz ANIBAKNMKNJZIG-SFHVURJKSA-N 0 2 381.428 3.237 50 10 biogenic GGCALN Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001172832 203892618 /nfs/dbraw/zinc/89/26/18/203892618.db2.gz GXZZTEVNZPFIOE-XYOKQWHBSA-N 0 2 391.246 3.485 50 10 GGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)c1 ZINC000000705265 203849349 /nfs/dbraw/zinc/84/93/49/203849349.db2.gz PCPXPBWRJFPNEW-RIYZIHGNSA-N 0 2 397.343 3.119 50 10 GGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(N2CCCCC2)o1 ZINC000004704529 204066626 /nfs/dbraw/zinc/06/66/26/204066626.db2.gz QIEMEJQRIVMKLC-OWBHPGMISA-N 0 2 383.379 3.075 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)cc3)C2=O)cc1 ZINC000005043712 204105445 /nfs/dbraw/zinc/10/54/45/204105445.db2.gz JGSZVLDUAYIMGF-RGEXLXHISA-N 0 2 375.428 3.262 50 10 GGCALN CC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000006074078 204164786 /nfs/dbraw/zinc/16/47/86/204164786.db2.gz UZLIZJHRUJVCPZ-YBEGLDIGSA-N 0 2 383.791 3.121 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000005650168 204144592 /nfs/dbraw/zinc/14/45/92/204144592.db2.gz UTGBCHLZVQSGCC-GXDHUFHOSA-N 0 2 386.205 3.028 50 10 GGCALN COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000005676063 204146231 /nfs/dbraw/zinc/14/62/31/204146231.db2.gz JEMXMLFFRAGEHJ-KPKJPENVSA-N 0 2 393.226 3.472 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000008739657 204287570 /nfs/dbraw/zinc/28/75/70/204287570.db2.gz PSRHUBZDQDDRQA-XNTDXEJSSA-N 0 2 382.372 3.219 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1Cl ZINC000036559450 204321817 /nfs/dbraw/zinc/32/18/17/204321817.db2.gz VLQIDLXDBAKGAX-YRNVUSSQSA-N 0 2 375.724 3.020 50 10 GGCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000096475863 136187228 /nfs/dbraw/zinc/18/72/28/136187228.db2.gz OYHHQLJNLQXKAQ-RIYZIHGNSA-N 0 2 397.343 3.124 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Br)cc1 ZINC000100641015 136189215 /nfs/dbraw/zinc/18/92/15/136189215.db2.gz UTGBCHLZVQSGCC-UVTDQMKNSA-N 0 2 386.205 3.028 50 10 GGCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)o1 ZINC000001053464 136196098 /nfs/dbraw/zinc/19/60/98/136196098.db2.gz PKIJMDJTEDEVDO-FOWTUZBSSA-N 0 2 381.432 3.409 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)ccc4ccccc43)C2=O)cc1 ZINC000408890884 533997053 /nfs/dbraw/zinc/99/70/53/533997053.db2.gz HXSWVHPCKSXTJU-LDADJPATSA-N 0 2 388.379 3.220 50 10 GGCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)ccc1O ZINC000004906146 564209404 /nfs/dbraw/zinc/20/94/04/564209404.db2.gz RPQFJWCCKMTYDV-QPEQYQDCSA-N 0 2 393.624 3.270 50 10 GGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)s1 ZINC000005618562 564217224 /nfs/dbraw/zinc/21/72/24/564217224.db2.gz BTZAHSXNAWNKEK-JYRVWZFOSA-N 0 2 391.246 3.485 50 10 GGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cnn(-c3ccccc3)c2)C1=O ZINC000001181689 570255548 /nfs/dbraw/zinc/25/55/48/570255548.db2.gz KGCBQYUEMURHIF-LFIBNONCSA-N 0 2 388.383 3.388 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1 ZINC000001303879 570260523 /nfs/dbraw/zinc/26/05/23/570260523.db2.gz FFVWXPGYTIZUCO-AWNIVKPZSA-N 0 2 395.327 3.139 50 10 GGCALN CCC(=O)N[C@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684862 570392849 /nfs/dbraw/zinc/39/28/49/570392849.db2.gz MWJQADAFEHDUAX-GOSISDBHSA-N 0 2 381.388 3.473 50 10 GGCALN CCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000004701756 570394955 /nfs/dbraw/zinc/39/49/55/570394955.db2.gz NWQZOULGPMSFFZ-KAMYIIQDSA-N 0 2 398.390 3.290 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)cc1 ZINC000013549172 570757495 /nfs/dbraw/zinc/75/74/95/570757495.db2.gz PXBMZCAQTQUEMA-GHRIWEEISA-N 0 2 379.416 3.245 50 10 GGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1O ZINC000013603137 570762092 /nfs/dbraw/zinc/76/20/92/570762092.db2.gz JMWOZTMZDJYKCC-XGICHPGQSA-N 0 2 393.226 3.477 50 10 GGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1C(C)C ZINC000014011020 570814274 /nfs/dbraw/zinc/81/42/74/570814274.db2.gz HXJDJYZDAUBNNH-LZYBPNLTSA-N 0 2 395.415 3.081 50 10 GGCALN Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000014011017 570814472 /nfs/dbraw/zinc/81/44/72/570814472.db2.gz OOFBMPMHFBUYHM-MHWRWJLKSA-N 0 2 379.803 3.498 50 10 GGCALN CC1=NN(c2ccc3nncn3n2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000101637847 570827670 /nfs/dbraw/zinc/82/76/70/570827670.db2.gz IQHMGUNSTKXVMX-JXMROGBWSA-N 0 2 388.218 3.150 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccccc43)C2=O)cc1 ZINC000001021772 1398301392 /nfs/dbraw/zinc/30/13/92/1398301392.db2.gz VXUSWZIWDZBTIJ-GZTJUZNOSA-N 0 2 375.384 3.151 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)c1 ZINC000005061543 1398412123 /nfs/dbraw/zinc/41/21/23/1398412123.db2.gz LAIWUQXBBHSDMZ-WQLSENKSSA-N 0 2 375.178 3.017 50 10 GGCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1O ZINC000015722572 1399189221 /nfs/dbraw/zinc/18/92/21/1399189221.db2.gz NLXFIDGXGIAZBS-WJDWOHSUSA-N 0 2 380.400 3.191 50 10 GGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(OC)c1 ZINC000022242132 1399446433 /nfs/dbraw/zinc/44/64/33/1399446433.db2.gz MQMNZUYNJTVZBB-YVLHZVERSA-N 0 2 394.427 3.295 50 10 GGCALN COc1ccccc1-c1c(C)oc2c(ccc([O-])c2C[NH+]2CCOCC2)c1=O ZINC000020412377 206295779 /nfs/dbraw/zinc/29/57/79/206295779.db2.gz JQTNKITUPCOHAF-UHFFFAOYSA-N 0 2 381.428 3.315 50 10 biogenic GGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000019682137 206296189 /nfs/dbraw/zinc/29/61/89/206296189.db2.gz GHIYDMZSABPASM-UHFFFAOYSA-N 0 2 394.471 3.230 50 10 biogenic GGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000019682137 206296193 /nfs/dbraw/zinc/29/61/93/206296193.db2.gz GHIYDMZSABPASM-UHFFFAOYSA-N 0 2 394.471 3.230 50 10 biogenic GGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)coc32)CC1 ZINC000020437139 206297559 /nfs/dbraw/zinc/29/75/59/206297559.db2.gz VOBZFIRTULLBNJ-UHFFFAOYSA-N 0 2 394.471 3.312 50 10 biogenic GGCALN COc1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000020390880 206297345 /nfs/dbraw/zinc/29/73/45/206297345.db2.gz BSNGBVCGIHUQDV-UHFFFAOYSA-N 0 2 397.427 3.440 50 10 biogenic GGCALN Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000000757983 206320682 /nfs/dbraw/zinc/32/06/82/206320682.db2.gz OOFBMPMHFBUYHM-YBEGLDIGSA-N 0 2 379.803 3.498 50 10 GGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000000830947 206325163 /nfs/dbraw/zinc/32/51/63/206325163.db2.gz CEQPKVOXQXHKFE-VZUCSPMQSA-N 0 2 377.183 3.184 50 10 GGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000993859 206340176 /nfs/dbraw/zinc/34/01/76/206340176.db2.gz TYWZYBHHSGGSHB-KPKJPENVSA-N 0 2 378.171 3.363 50 10 GGCALN O=C1NC(=S)S/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000001084655 206350797 /nfs/dbraw/zinc/35/07/97/206350797.db2.gz NFDKYEDDYDKYIA-XVNBXDOJSA-N 0 2 395.097 3.406 50 10 GGCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(CC)c3C)C2=O)c1 ZINC000001134860 206357616 /nfs/dbraw/zinc/35/76/16/206357616.db2.gz VXOOWIWOXWIAOX-WOJGMQOQSA-N 0 2 381.432 3.190 50 10 GGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000001186606 206364985 /nfs/dbraw/zinc/36/49/85/206364985.db2.gz VVPAYPVCGPQHJM-AQTBWJFISA-N 0 2 375.359 3.283 50 10 GGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/C=C/c1ccco1 ZINC000001186817 206365021 /nfs/dbraw/zinc/36/50/21/206365021.db2.gz AZQODZUJEULAKB-BOAPOFAJSA-N 0 2 387.189 3.265 50 10 GGCALN Cc1ccsc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000001185879 206365359 /nfs/dbraw/zinc/36/53/59/206365359.db2.gz ACEDKMXFMBXAMJ-XYOKQWHBSA-N 0 2 391.246 3.485 50 10 GGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001187062 206365584 /nfs/dbraw/zinc/36/55/84/206365584.db2.gz UFXIJBPWWMCOEZ-WUXMJOGZSA-N 0 2 377.183 3.365 50 10 GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000001192421 206365603 /nfs/dbraw/zinc/36/56/03/206365603.db2.gz HWEWRECTQFLKFW-NTEUORMPSA-N 0 2 382.372 3.219 50 10 GGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccs1 ZINC000001203523 206366825 /nfs/dbraw/zinc/36/68/25/206366825.db2.gz YAUGWEQGJSTZES-XYOKQWHBSA-N 0 2 377.219 3.177 50 10 GGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2c(C)[nH]c3ccccc32)C1=O ZINC000001225767 206369645 /nfs/dbraw/zinc/36/96/45/206369645.db2.gz VWBROHJMBZBUNH-RVDMUPIBSA-N 0 2 375.384 3.151 50 10 GGCALN COc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000015723160 207055488 /nfs/dbraw/zinc/05/54/88/207055488.db2.gz OYHHQLJNLQXKAQ-ZSOIEALJSA-N 0 2 397.343 3.124 50 10 GGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1O ZINC000015722859 207055894 /nfs/dbraw/zinc/05/58/94/207055894.db2.gz BVCDXADJXAKQMM-QPEQYQDCSA-N 0 2 386.791 3.029 50 10 GGCALN COc1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1OC ZINC000032109798 207392007 /nfs/dbraw/zinc/39/20/07/207392007.db2.gz JPUOOFFOCQQDJL-ZSOIEALJSA-N 0 2 392.333 3.184 50 10 GGCALN COC(=O)c1cc(OC)c(OC)cc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000101451564 208394342 /nfs/dbraw/zinc/39/43/42/208394342.db2.gz MSYUVKBZLORHAW-FOWTUZBSSA-N 0 2 395.415 3.209 50 10 GGCALN CC1=NN(c2ccc3nncn3n2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000101649367 208396178 /nfs/dbraw/zinc/39/61/78/208396178.db2.gz ZTXQLKDRBWMCKQ-YRNVUSSQSA-N 0 2 388.218 3.150 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000008770123 221056466 /nfs/dbraw/zinc/05/64/66/221056466.db2.gz SEJOUFFFEGXVQD-YBEGLDIGSA-N 0 2 380.400 3.191 50 10 GGCALN Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000000713079 136192977 /nfs/dbraw/zinc/19/29/77/136192977.db2.gz GXLKPZIEYHIDMS-UVTDQMKNSA-N 0 2 379.803 3.498 50 10 GGCALN COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c1 ZINC000001438509 136193270 /nfs/dbraw/zinc/19/32/70/136193270.db2.gz YQCFWMAOHYMBJP-GZTJUZNOSA-N 0 2 394.427 3.295 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000004924770 136196740 /nfs/dbraw/zinc/19/67/40/136196740.db2.gz YPJWNMHWDXRXSG-FOWTUZBSSA-N 0 2 383.379 3.075 50 10 GGCALN Cc1c(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc2n1C ZINC000015799016 136201865 /nfs/dbraw/zinc/20/18/65/136201865.db2.gz BKGHUNCPAQTPPT-PTNGSMBKSA-N 0 2 377.375 3.292 50 10 GGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000001175855 535658887 /nfs/dbraw/zinc/65/88/87/535658887.db2.gz XVJMJZIFOVASIF-RIYZIHGNSA-N 0 2 397.343 3.206 50 10 GGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1O ZINC000001178172 535659869 /nfs/dbraw/zinc/65/98/69/535659869.db2.gz CEDSYPZJOAMCEL-FMIVXFBMSA-N 0 2 386.791 3.111 50 10 GGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000013569378 536184233 /nfs/dbraw/zinc/18/42/33/536184233.db2.gz XHAJRBCBHKSKAL-UKTHLTGXSA-N 0 2 389.205 3.271 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Br)s2)C1=O ZINC000004739688 564205943 /nfs/dbraw/zinc/20/59/43/564205943.db2.gz LLEMTDPJGZRGPB-DHZHZOJOSA-N 0 2 391.246 3.485 50 10 GGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cccc(Br)c1 ZINC000004724127 564206048 /nfs/dbraw/zinc/20/60/48/564206048.db2.gz DVMQJVFATAIFBJ-XFXZXTDPSA-N 0 2 389.180 3.255 50 10 GGCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005769628 564218383 /nfs/dbraw/zinc/21/83/83/564218383.db2.gz WFNUROUBHIUJQZ-GHXNOFRVSA-N 0 2 378.171 3.363 50 10 GGCALN CC(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001174446 570253724 /nfs/dbraw/zinc/25/37/24/570253724.db2.gz CERYPVFRHVXJCG-CXUHLZMHSA-N 0 2 378.384 3.205 50 10 GGCALN COc1ccc(C[N@@H+]2CCN(Cc3ccccc3O)C[C@H]2CCO)c(C)c1C ZINC000104433428 570258795 /nfs/dbraw/zinc/25/87/95/570258795.db2.gz IYPUZTZDZMAANX-OAQYLSRUSA-N 0 2 384.520 3.086 50 10 GGCALN CCC(=O)N[C@@H](c1ccccc1OC)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684861 570392978 /nfs/dbraw/zinc/39/29/78/570392978.db2.gz MWJQADAFEHDUAX-SFHVURJKSA-N 0 2 381.388 3.473 50 10 GGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000004704572 570395716 /nfs/dbraw/zinc/39/57/16/570395716.db2.gz PFTXCBOXNRUGER-NTEUORMPSA-N 0 2 386.791 3.111 50 10 GGCALN O=C([O-])c1cc([NH2+]Cc2ccc(N3CCCC3)cc2)ccc1N1CCOCC1 ZINC000004705129 570396154 /nfs/dbraw/zinc/39/61/54/570396154.db2.gz QCIOUFLHSAKRFN-UHFFFAOYSA-N 0 2 381.476 3.434 50 10 GGCALN COC(=O)c1ccccc1N=C(C)C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004741216 570401139 /nfs/dbraw/zinc/40/11/39/570401139.db2.gz VNEGCMYNVSOZEG-LDADJPATSA-N 0 2 394.387 3.490 50 10 GGCALN COC(=O)c1ccccc1N=C(C)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000004741216 570401142 /nfs/dbraw/zinc/40/11/42/570401142.db2.gz VNEGCMYNVSOZEG-LDADJPATSA-N 0 2 394.387 3.490 50 10 GGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1O ZINC000001201617 570793820 /nfs/dbraw/zinc/79/38/20/570793820.db2.gz SLJFHQUCRGHKMC-MHWRWJLKSA-N 0 2 380.400 3.191 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)C1=O ZINC000001192548 1398301440 /nfs/dbraw/zinc/30/14/40/1398301440.db2.gz HXEGMJPDKWNLLV-WUXMJOGZSA-N 0 2 384.775 3.044 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)cc3)C2=O)c1 ZINC000001192820 1398301572 /nfs/dbraw/zinc/30/15/72/1398301572.db2.gz RXNCRHOIZOOTDN-XMHGGMMESA-N 0 2 375.428 3.262 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1 ZINC000001181668 1398301856 /nfs/dbraw/zinc/30/18/56/1398301856.db2.gz AEXCEXTVEKUUFC-LICLKQGHSA-N 0 2 392.802 3.192 50 10 GGCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC ZINC000015659244 1399182984 /nfs/dbraw/zinc/18/29/84/1399182984.db2.gz FQBGHNNGFHHLMU-UVTDQMKNSA-N 0 2 386.791 3.024 50 10 GGCALN COc1cc(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000019788629 1399338027 /nfs/dbraw/zinc/33/80/27/1399338027.db2.gz ZWHALFSMGBKCKZ-ZSOIEALJSA-N 0 2 386.791 3.029 50 10 GGCALN COc1cc(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000022135375 1399438990 /nfs/dbraw/zinc/43/89/90/1399438990.db2.gz NGHWYJPHWGOZDV-ZSOIEALJSA-N 0 2 386.791 3.029 50 10 GGCALN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000004037319 1126075803 /nfs/dbraw/zinc/07/58/03/1126075803.db2.gz XKZOQPCOAKEAMA-IBGZPJMESA-N 0 2 393.439 3.163 50 10 biogenic GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O ZINC000017058256 210201696 /nfs/dbraw/zinc/20/16/96/210201696.db2.gz PJYLRQZQSXKTMC-NTUHNPAUSA-N 0 2 386.791 3.233 50 10 GGCALN Cc1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(C)c3O)C2=O)cc1Cl ZINC000016183854 210187769 /nfs/dbraw/zinc/18/77/69/210187769.db2.gz AZRSAHABUSVDJX-AUWJEWJLSA-N 0 2 387.779 3.032 50 10 GGCALN CCc1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000013948546 210098062 /nfs/dbraw/zinc/09/80/62/210098062.db2.gz WLWUQPKZVGGMDZ-UHFFFAOYSA-N 0 2 382.239 3.349 50 10 GGCALN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000013944008 210098019 /nfs/dbraw/zinc/09/80/19/210098019.db2.gz OKSIOQFLJLPYRG-GDNBJRDFSA-N 0 2 386.791 3.024 50 10 GGCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000013810252 210092053 /nfs/dbraw/zinc/09/20/53/210092053.db2.gz YJWOJYAFDKAOQV-DEXRQOOTSA-N 0 2 396.399 3.300 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1Cl ZINC000005024648 209559782 /nfs/dbraw/zinc/55/97/82/209559782.db2.gz WLXPGQANMVLGGM-ZSOIEALJSA-N 0 2 395.802 3.496 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Br)o1 ZINC000004674993 209508797 /nfs/dbraw/zinc/50/87/97/209508797.db2.gz LSRZBFGGWLQPEB-XFFZJAGNSA-N 0 2 395.596 3.362 50 10 GGCALN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000004075370 209463235 /nfs/dbraw/zinc/46/32/35/209463235.db2.gz BHNSKPOUHQJDTG-WJDWOHSUSA-N 0 2 385.807 3.318 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000001195245 209313670 /nfs/dbraw/zinc/31/36/70/209313670.db2.gz LCNOGFDBDNXYCU-XYOKQWHBSA-N 0 2 375.178 3.017 50 10 GGCALN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001204924 209313690 /nfs/dbraw/zinc/31/36/90/209313690.db2.gz WEYVNTBNJNCOOO-XNTDXEJSSA-N 0 2 385.217 3.424 50 10 GGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1O ZINC000001206518 209313432 /nfs/dbraw/zinc/31/34/32/209313432.db2.gz NGVAZHVILAKQON-MHWRWJLKSA-N 0 2 380.400 3.074 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1C ZINC000001186281 209312366 /nfs/dbraw/zinc/31/23/66/209312366.db2.gz ZLLJVHPZVRLGAJ-MDWZMJQESA-N 0 2 389.205 3.325 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N2CCOCC2)cc1 ZINC000001152948 209307977 /nfs/dbraw/zinc/30/79/77/209307977.db2.gz MRLJMXMLZXSWHF-QGOAFFKASA-N 0 2 395.390 3.169 50 10 GGCALN CCc1nnc(NS(=O)(=O)c2ccc(NCc3ccccc3O)cc2)s1 ZINC000000793997 209265040 /nfs/dbraw/zinc/26/50/40/209265040.db2.gz SQIOMOOHQGQQOE-UHFFFAOYSA-N 0 2 390.490 3.219 50 10 GGCALN COc1ccc(-c2c(C)oc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000020437127 209236077 /nfs/dbraw/zinc/23/60/77/209236077.db2.gz YJACCPIZFPHFDJ-UHFFFAOYSA-N 0 2 381.428 3.315 50 10 biogenic GGCALN COc1ccccc1-c1c(C)oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c1=O ZINC000019682125 209234495 /nfs/dbraw/zinc/23/44/95/209234495.db2.gz JQJJXTBLXLMADV-UHFFFAOYSA-N 0 2 394.471 3.230 50 10 GGCALN COc1ccccc1-c1c(C)oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c1=O ZINC000019682125 209234500 /nfs/dbraw/zinc/23/45/00/209234500.db2.gz JQJJXTBLXLMADV-UHFFFAOYSA-N 0 2 394.471 3.230 50 10 GGCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(C)n1 ZINC000100423377 211386427 /nfs/dbraw/zinc/38/64/27/211386427.db2.gz WSYXIGYSGCOVEW-ZHZULCJRSA-N 0 2 394.431 3.050 50 10 GGCALN COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(C)n1 ZINC000100423381 211385871 /nfs/dbraw/zinc/38/58/71/211385871.db2.gz WVZGSBFLVIFRRP-UYRXBGFRSA-N 0 2 382.395 3.181 50 10 GGCALN CC1=CC(=[NH+]Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C(N)=CC1=O ZINC000097758762 211370166 /nfs/dbraw/zinc/37/01/66/211370166.db2.gz DZTGIRNXWSZBIM-QURGRASLSA-N 0 2 383.433 3.316 50 10 in-vitro GGCALN COc1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000019789743 210295012 /nfs/dbraw/zinc/29/50/12/210295012.db2.gz ZBNKUUXMPQMTCO-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN COc1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000019789743 210295017 /nfs/dbraw/zinc/29/50/17/210295017.db2.gz ZBNKUUXMPQMTCO-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)cc1Cl ZINC000002197777 136193387 /nfs/dbraw/zinc/19/33/87/136193387.db2.gz VERLSFILVRVEHZ-MHWRWJLKSA-N 0 2 383.835 3.381 50 10 GGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)ccc1O ZINC000001177153 535658473 /nfs/dbraw/zinc/65/84/73/535658473.db2.gz QFUPNLSFUXDCCI-XNTDXEJSSA-N 0 2 380.400 3.074 50 10 GGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/C=C/c1ccco1 ZINC000001182069 564184925 /nfs/dbraw/zinc/18/49/25/564184925.db2.gz XHISZIPNECQNEU-GSPDUGTFSA-N 0 2 387.189 3.265 50 10 GGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)ccc1Br ZINC000004704231 564206102 /nfs/dbraw/zinc/20/61/02/564206102.db2.gz ZFAJCBMDDYZFHI-WQLSENKSSA-N 0 2 375.178 3.017 50 10 GGCALN O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(O)cc1 ZINC000004746500 564206494 /nfs/dbraw/zinc/20/64/94/564206494.db2.gz OWRDLBXHQANDPZ-DHZHZOJOSA-N 0 2 377.183 3.365 50 10 GGCALN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc4ccccc4c3)C2=O)cc1 ZINC000003004311 570325800 /nfs/dbraw/zinc/32/58/00/570325800.db2.gz ZZTNVGMHIFNQLW-UYRXBGFRSA-N 0 2 387.395 3.427 50 10 GGCALN CC(C)(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000004544506 570383088 /nfs/dbraw/zinc/38/30/88/570383088.db2.gz RIUWMHVNCAPCPH-MHWRWJLKSA-N 0 2 392.411 3.379 50 10 GGCALN CCC(=O)N[C@@H](c1ccc(OC)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684863 570392861 /nfs/dbraw/zinc/39/28/61/570392861.db2.gz GCDIZYCSTSTQDB-SFHVURJKSA-N 0 2 381.388 3.473 50 10 GGCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005032699 570401320 /nfs/dbraw/zinc/40/13/20/570401320.db2.gz FNBYOHSAUKMXLT-SAIXKJTDSA-N 0 2 383.360 3.368 50 10 GGCALN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000005647492 570449783 /nfs/dbraw/zinc/44/97/83/570449783.db2.gz TZLTUBOCPURWDI-XNTDXEJSSA-N 0 2 385.807 3.236 50 10 GGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000000830945 570485925 /nfs/dbraw/zinc/48/59/25/570485925.db2.gz CXWUJOWYOUFCBJ-IZZDOVSWSA-N 0 2 394.170 3.069 50 10 GGCALN Cc1ccc2[nH]c(=NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)sc2c1 ZINC000006863212 570497158 /nfs/dbraw/zinc/49/71/58/570497158.db2.gz WZVOZSNSPQVJFJ-RAXLEYEMSA-N 0 2 378.413 3.184 50 10 GGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1 ZINC000001180143 570791377 /nfs/dbraw/zinc/79/13/77/570791377.db2.gz DCONBWYOJJZHTO-SFQUDFHCSA-N 0 2 379.416 3.163 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C1=O ZINC000004718295 1398402675 /nfs/dbraw/zinc/40/26/75/1398402675.db2.gz RLTHPEMOSPCABT-GXDHUFHOSA-N 0 2 394.387 3.476 50 10 GGCALN COc1ccccc1NC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000005612196 1398458435 /nfs/dbraw/zinc/45/84/35/1398458435.db2.gz LCEFMAMIJIWNCR-PTNGSMBKSA-N 0 2 379.416 3.199 50 10 GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000008994914 1398851706 /nfs/dbraw/zinc/85/17/06/1398851706.db2.gz HWEWRECTQFLKFW-ZROIWOOFSA-N 0 2 382.372 3.219 50 10 GGCALN CCCCCCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000019595406 1399331913 /nfs/dbraw/zinc/33/19/13/1399331913.db2.gz GYHPYTQSADWPSR-KAMYIIQDSA-N 0 2 394.269 3.086 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000101104012 1410440835 /nfs/dbraw/zinc/44/08/35/1410440835.db2.gz UCUWCWZWEWZPAC-UVTDQMKNSA-N 0 2 386.205 3.028 50 10 GGCALN CC(C)[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000217662208 1433364599 /nfs/dbraw/zinc/36/45/99/1433364599.db2.gz JSFBMSDYISFMTG-JTQLQIEISA-N 0 2 398.367 3.331 50 10 biogenic GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000001200571 212227843 /nfs/dbraw/zinc/22/78/43/212227843.db2.gz AGPCGWWIACCADW-XNTDXEJSSA-N 0 2 390.317 3.380 50 10 GGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)cc1 ZINC000001186357 212226711 /nfs/dbraw/zinc/22/67/11/212226711.db2.gz OMMNPDSPLXLNKE-NBVRZTHBSA-N 0 2 393.443 3.499 50 10 GGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001176609 212225754 /nfs/dbraw/zinc/22/57/54/212225754.db2.gz QIEMEJQRIVMKLC-WYMLVPIESA-N 0 2 383.379 3.075 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1ccc(F)cc1 ZINC000001137724 212221468 /nfs/dbraw/zinc/22/14/68/212221468.db2.gz MSAIIRLTNVCHRX-LDADJPATSA-N 0 2 393.349 3.422 50 10 GGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001092462 212216146 /nfs/dbraw/zinc/21/61/46/212216146.db2.gz BVSMRMCCXHISRD-FOWTUZBSSA-N 0 2 383.379 3.075 50 10 GGCALN COc1cccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)c1 ZINC000020392245 212152139 /nfs/dbraw/zinc/15/21/39/212152139.db2.gz DEJABHOEIBQAMG-UHFFFAOYSA-N 0 2 397.427 3.440 50 10 biogenic GGCALN COc1ccccc1Oc1coc2c(ccc([O-])c2C[NH+]2CCOCC2)c1=O ZINC000020357728 212151808 /nfs/dbraw/zinc/15/18/08/212151808.db2.gz BOJRLSQUJNZUDN-UHFFFAOYSA-N 0 2 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/nfs/dbraw/zinc/27/74/15/564277415.db2.gz XHISZIPNECQNEU-NQDFZQDQSA-N 0 2 387.189 3.265 50 10 GGCALN Cc1ccsc1/C=C1/C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000014011362 564278303 /nfs/dbraw/zinc/27/83/03/564278303.db2.gz ACEDKMXFMBXAMJ-WQLSENKSSA-N 0 2 391.246 3.485 50 10 GGCALN CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(C[NH+]2CCOCC2)c1[O-] ZINC000020150173 570244664 /nfs/dbraw/zinc/24/46/64/570244664.db2.gz VPGSQFDAFSXFSV-UHFFFAOYSA-N 0 2 386.473 3.325 50 10 GGCALN CN(C)c1ccc(/C=C/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000001154513 570249613 /nfs/dbraw/zinc/24/96/13/570249613.db2.gz IMVJXIIEQDKALQ-FKKWJZCKSA-N 0 2 379.391 3.114 50 10 GGCALN COc1ccccc1Oc1coc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c1=O ZINC000020391542 570253731 /nfs/dbraw/zinc/25/37/31/570253731.db2.gz HYCKJPSLSJCOSJ-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN COc1ccccc1Oc1coc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c1=O ZINC000020391542 570253736 /nfs/dbraw/zinc/25/37/36/570253736.db2.gz HYCKJPSLSJCOSJ-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN COc1cccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)c1 ZINC000020412399 570254667 /nfs/dbraw/zinc/25/46/67/570254667.db2.gz PVNYUXFPDKKXKO-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN COc1cccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)c1 ZINC000020412399 570254671 /nfs/dbraw/zinc/25/46/71/570254671.db2.gz PVNYUXFPDKKXKO-UHFFFAOYSA-N 0 2 396.443 3.047 50 10 GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000001192744 570256832 /nfs/dbraw/zinc/25/68/32/570256832.db2.gz VGHHHABWGWVWBW-RIYZIHGNSA-N 0 2 382.372 3.225 50 10 GGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3C)C2=O)cc1 ZINC000001203882 570257655 /nfs/dbraw/zinc/25/76/55/570257655.db2.gz MVBKTWLLGANZLF-LDADJPATSA-N 0 2 380.400 3.069 50 10 GGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1O ZINC000001201615 570257778 /nfs/dbraw/zinc/25/77/78/570257778.db2.gz BVCDXADJXAKQMM-NTUHNPAUSA-N 0 2 386.791 3.029 50 10 GGCALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1OC ZINC000020567496 570268334 /nfs/dbraw/zinc/26/83/34/570268334.db2.gz ZYODMTCDYQXAMM-UHFFFAOYSA-N 0 2 397.427 3.015 50 10 biogenic GGCALN COc1ccccc1N1C(=O)NC(=O)C(=CNc2c(C)cc(C)cc2C)C1=O ZINC000002837517 570306346 /nfs/dbraw/zinc/30/63/46/570306346.db2.gz ACUBJXAQOUBLKS-PTNGSMBKSA-N 0 2 379.416 3.199 50 10 GGCALN CCC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684859 570392834 /nfs/dbraw/zinc/39/28/34/570392834.db2.gz LGLBDNWWHTYSRM-SFHVURJKSA-N 0 2 395.371 3.193 50 10 GGCALN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)o1 ZINC000012411797 570656114 /nfs/dbraw/zinc/65/61/14/570656114.db2.gz PKIJMDJTEDEVDO-VBKFSLOCSA-N 0 2 381.432 3.409 50 10 GGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013800469 570696856 /nfs/dbraw/zinc/69/68/56/570696856.db2.gz IWYSGHMAFVVDAY-BQGMYUGNSA-N 0 2 388.383 3.075 50 10 GGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c1 ZINC000001155777 570758123 /nfs/dbraw/zinc/75/81/23/570758123.db2.gz OUOLMNSJHNTLKQ-LFIBNONCSA-N 0 2 395.415 3.277 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000001153291 570759018 /nfs/dbraw/zinc/75/90/18/570759018.db2.gz OSDYHJNNFQCTMZ-QGOAFFKASA-N 0 2 375.359 3.283 50 10 GGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(OCC)c1 ZINC000014010718 570814365 /nfs/dbraw/zinc/81/43/65/570814365.db2.gz YCFFIJSVLVBKCB-LDADJPATSA-N 0 2 394.427 3.459 50 10 GGCALN CC1=NN(c2ccc3nncn3n2)C(=O)C1=CNc1cc(Cl)ccc1Cl ZINC000101637882 570827762 /nfs/dbraw/zinc/82/77/62/570827762.db2.gz ICCYZUCVSXDIPX-YRNVUSSQSA-N 0 2 388.218 3.150 50 10 GGCALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc(Cl)c1O ZINC000016156242 570915362 /nfs/dbraw/zinc/91/53/62/570915362.db2.gz GFNICCOJYANDNN-QPEQYQDCSA-N 0 2 376.771 3.045 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cnc(-c3ccccc3)nc2)C1=O ZINC000001182769 1398301610 /nfs/dbraw/zinc/30/16/10/1398301610.db2.gz VFVXBPHSQFPUBU-GZTJUZNOSA-N 0 2 384.395 3.118 50 10 GGCALN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010274256 1398883969 /nfs/dbraw/zinc/88/39/69/1398883969.db2.gz OHTJGOLVBIWLAI-UHFFFAOYSA-N 0 2 393.420 3.271 50 10 GGCALN COC(=O)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000012382988 1399040513 /nfs/dbraw/zinc/04/05/13/1399040513.db2.gz FUQGESRRQDJLJH-PDGQHHTCSA-N 0 2 392.411 3.263 50 10 GGCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O ZINC000000830943 206325679 /nfs/dbraw/zinc/32/56/79/206325679.db2.gz HXGLQQGNMQRHCK-IZZDOVSWSA-N 0 2 379.199 3.169 50 10 GGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000001069949 206347923 /nfs/dbraw/zinc/34/79/23/206347923.db2.gz YNGKDPLQOXRAQT-RIYZIHGNSA-N 0 2 376.290 3.077 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1 ZINC000001066305 206348013 /nfs/dbraw/zinc/34/80/13/206348013.db2.gz MWVHCMXFZDETRI-AWNIVKPZSA-N 0 2 395.327 3.139 50 10 GGCALN COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC ZINC000001070507 206348701 /nfs/dbraw/zinc/34/87/01/206348701.db2.gz XLWHQUBIEGQZDT-AWNIVKPZSA-N 0 2 393.226 3.472 50 10 GGCALN Cc1ccc(-n2cc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cn2)cc1 ZINC000001157174 206360608 /nfs/dbraw/zinc/36/06/08/206360608.db2.gz RDHJDHXLBBQNDF-ODLFYWEKSA-N 0 2 386.411 3.156 50 10 GGCALN Cc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1 ZINC000001186813 206364773 /nfs/dbraw/zinc/36/47/73/206364773.db2.gz ZDWKYRXVCFDKLO-OQLLNIDSSA-N 0 2 385.217 3.424 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCCCCC2)o1 ZINC000001186594 206365279 /nfs/dbraw/zinc/36/52/79/206365279.db2.gz DOYDRXLMKKPMGF-GHRIWEEISA-N 0 2 397.406 3.466 50 10 GGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000001192654 206365401 /nfs/dbraw/zinc/36/54/01/206365401.db2.gz STJIKKDOUZQHKF-OQLLNIDSSA-N 0 2 386.791 3.024 50 10 GGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000001186605 206365505 /nfs/dbraw/zinc/36/55/05/206365505.db2.gz VVPAYPVCGPQHJM-QGOAFFKASA-N 0 2 375.359 3.283 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1C ZINC000001186310 206365754 /nfs/dbraw/zinc/36/57/54/206365754.db2.gz ROOXXVCSMDJBGK-FOWTUZBSSA-N 0 2 379.416 3.163 50 10 GGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccs1 ZINC000001203283 206366161 /nfs/dbraw/zinc/36/61/61/206366161.db2.gz XBJUMNLGAFVXBC-XYOKQWHBSA-N 0 2 377.219 3.177 50 10 GGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OCC)c1 ZINC000001201825 206366451 /nfs/dbraw/zinc/36/64/51/206366451.db2.gz OZFMRHATOPUSEF-PDGQHHTCSA-N 0 2 394.427 3.459 50 10 GGCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000001197244 206366929 /nfs/dbraw/zinc/36/69/29/206366929.db2.gz XALPCORFOFHFMD-CPNJWEJPSA-N 0 2 393.443 3.208 50 10 GGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000001199437 206367211 /nfs/dbraw/zinc/36/72/11/206367211.db2.gz FZAKHGBOHMKVJZ-SFQUDFHCSA-N 0 2 394.427 3.323 50 10 GGCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001213110 206368079 /nfs/dbraw/zinc/36/80/79/206368079.db2.gz KGTJSWPVNAODTO-RVDMUPIBSA-N 0 2 387.823 3.446 50 10 GGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000014011152 207008070 /nfs/dbraw/zinc/00/80/70/207008070.db2.gz KPWDMGLNXXYZBJ-JYRVWZFOSA-N 0 2 375.178 3.017 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000014011164 207008643 /nfs/dbraw/zinc/00/86/43/207008643.db2.gz PWTBKWGOGGNEKK-SDQPKSGYSA-N 0 2 375.428 3.284 50 10 GGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1O ZINC000015722863 207055767 /nfs/dbraw/zinc/05/57/67/207055767.db2.gz SLJFHQUCRGHKMC-YBEGLDIGSA-N 0 2 380.400 3.191 50 10 GGCALN COc1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000019789739 207160216 /nfs/dbraw/zinc/16/02/16/207160216.db2.gz PGAGTIXXHLZJPI-UHFFFAOYSA-N 0 2 383.400 3.132 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000019772851 207160249 /nfs/dbraw/zinc/16/02/49/207160249.db2.gz AAJVGLWXPVNUSH-VLVOFSMPSA-N 0 2 397.774 3.471 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCCCC3)o2)C1=O ZINC000001180372 136196224 /nfs/dbraw/zinc/19/62/24/136196224.db2.gz AOAPJLCUCSHKBA-DTQAZKPQSA-N 0 2 379.416 3.245 50 10 GGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC)c3)C2=O)cc1 ZINC000001173115 136196227 /nfs/dbraw/zinc/19/62/27/136196227.db2.gz DJIVAEVFGNCHFL-QGOAFFKASA-N 0 2 380.400 3.150 50 10 GGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000004473700 564202974 /nfs/dbraw/zinc/20/29/74/564202974.db2.gz XHAJRBCBHKSKAL-LCYFTJDESA-N 0 2 389.205 3.271 50 10 GGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000004662590 564205179 /nfs/dbraw/zinc/20/51/79/564205179.db2.gz JGNIDYFCJBGYPR-GDNBJRDFSA-N 0 2 385.217 3.424 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)s1 ZINC000004703306 564206258 /nfs/dbraw/zinc/20/62/58/564206258.db2.gz SJMPDQASKDISAE-YRNVUSSQSA-N 0 2 395.209 3.316 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)s3)C2=O)cc1 ZINC000004704465 564206296 /nfs/dbraw/zinc/20/62/96/564206296.db2.gz LZQIRGHHVQWXDC-XYOKQWHBSA-N 0 2 391.246 3.485 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1Br ZINC000005650182 564218481 /nfs/dbraw/zinc/21/84/81/564218481.db2.gz YWJKLPWCFDWIBC-ZRDIBKRKSA-N 0 2 386.205 3.028 50 10 GGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000005650039 564218789 /nfs/dbraw/zinc/21/87/89/564218789.db2.gz CRKKUQJMTDRKFJ-IZZDOVSWSA-N 0 2 378.171 3.363 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1 ZINC000004475184 570376474 /nfs/dbraw/zinc/37/64/74/570376474.db2.gz YPJWNMHWDXRXSG-VBKFSLOCSA-N 0 2 383.379 3.075 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1C ZINC000004513310 570380932 /nfs/dbraw/zinc/38/09/32/570380932.db2.gz ROOXXVCSMDJBGK-VBKFSLOCSA-N 0 2 379.416 3.163 50 10 GGCALN CCN1CCc2cc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)ccc21 ZINC000005155865 570433829 /nfs/dbraw/zinc/43/38/29/570433829.db2.gz BJMNWATXXWBBRK-AQTBWJFISA-N 0 2 375.428 3.044 50 10 GGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000006093146 570466251 /nfs/dbraw/zinc/46/62/51/570466251.db2.gz WODNRBVYPNRRNY-WQLSENKSSA-N 0 2 392.198 3.278 50 10 GGCALN CC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000005260833 570531277 /nfs/dbraw/zinc/53/12/77/570531277.db2.gz JFQYERFXNQUKLT-YBEGLDIGSA-N 0 2 383.791 3.121 50 10 GGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)cc1 ZINC000008914349 570542761 /nfs/dbraw/zinc/54/27/61/570542761.db2.gz RAPVEHAVKFWWKN-DHDCSXOGSA-N 0 2 396.399 3.479 50 10 GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)ccc1O ZINC000009067125 570547973 /nfs/dbraw/zinc/54/79/73/570547973.db2.gz FCXAWQUNPYYGSZ-MHWRWJLKSA-N 0 2 380.400 3.395 50 10 GGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c(OC)c1 ZINC000012382990 570649845 /nfs/dbraw/zinc/64/98/45/570649845.db2.gz KHRUMKNJKKZCLV-WQRHYEAKSA-N 0 2 394.427 3.494 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000004675486 570822032 /nfs/dbraw/zinc/82/20/32/570822032.db2.gz CEXHIZCRMLJRGM-XMHGGMMESA-N 0 2 393.418 3.482 50 10 GGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c(C)c1 ZINC000001233272 1398302276 /nfs/dbraw/zinc/30/22/76/1398302276.db2.gz OPDMCNNEDXLJGC-LDADJPATSA-N 0 2 377.444 3.344 50 10 GGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)c(C)c1 ZINC000001228977 1398302380 /nfs/dbraw/zinc/30/23/80/1398302380.db2.gz NLHWDJDWTNAURL-OVCLIPMQSA-N 0 2 378.384 3.007 50 10 GGCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000001225779 1398302481 /nfs/dbraw/zinc/30/24/81/1398302481.db2.gz JWDJVICOKPFRRH-SAPNQHFASA-N 0 2 393.443 3.208 50 10 GGCALN CCN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000001206583 1398302622 /nfs/dbraw/zinc/30/26/22/1398302622.db2.gz ULDWPJGVUSLLKS-CPNJWEJPSA-N 0 2 377.444 3.426 50 10 GGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004991416 1398409853 /nfs/dbraw/zinc/40/98/53/1398409853.db2.gz KTDFLQWJYAXXFF-YBEGLDIGSA-N 0 2 386.363 3.235 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1coc2ccc(O)cc2c1=O ZINC000008968870 1398850829 /nfs/dbraw/zinc/85/08/29/1398850829.db2.gz MCHJMVLDJAIFBY-OVCLIPMQSA-N 0 2 376.324 3.005 50 10 GGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)CCC4)C2=O)c1 ZINC000009356730 1398857559 /nfs/dbraw/zinc/85/75/59/1398857559.db2.gz WZGMRCJGQQSJMK-UNOMPAQXSA-N 0 2 375.428 3.371 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)c1 ZINC000016663399 1399254978 /nfs/dbraw/zinc/25/49/78/1399254978.db2.gz CFCBXUBRSKEDHE-XNTDXEJSSA-N 0 2 394.387 3.476 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)c([N+](=O)[O-])c2)C1=O ZINC000016667092 1399255492 /nfs/dbraw/zinc/25/54/92/1399255492.db2.gz RLTHPEMOSPCABT-UVTDQMKNSA-N 0 2 394.387 3.476 50 10 GGCALN O=C([O-])[C@@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000004037323 1126075665 /nfs/dbraw/zinc/07/56/65/1126075665.db2.gz XKZOQPCOAKEAMA-LJQANCHMSA-N 0 2 393.439 3.163 50 10 biogenic GGCALN O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000028120335 1126075742 /nfs/dbraw/zinc/07/57/42/1126075742.db2.gz WSAMWULVMMTURK-IBGZPJMESA-N 0 2 389.407 3.437 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNNc1cc(Cl)ccc1Cl ZINC000019117577 210225621 /nfs/dbraw/zinc/22/56/21/210225621.db2.gz LTOSRACWIKSZFA-XFXZXTDPSA-N 0 2 391.214 3.077 50 10 GGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000015219801 210153615 /nfs/dbraw/zinc/15/36/15/210153615.db2.gz YFDJDUPTOOVDAL-AQTBWJFISA-N 0 2 380.400 3.150 50 10 GGCALN COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013804646 210092904 /nfs/dbraw/zinc/09/29/04/210092904.db2.gz KMMOIKCTQKLXDX-NTEUORMPSA-N 0 2 382.372 3.219 50 10 GGCALN COc1cc2cccnc2c(NS(=O)(=O)c2c3nsnc3ccc2C)c1 ZINC000002870344 209393986 /nfs/dbraw/zinc/39/39/86/209393986.db2.gz JGPMWRONLKTODN-UHFFFAOYSA-N 0 2 386.458 3.357 50 10 GGCALN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000002379946 209360324 /nfs/dbraw/zinc/36/03/24/209360324.db2.gz LCSYFOZCNXRSGP-PDGQHHTCSA-N 0 2 379.416 3.281 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Br)o1 ZINC000002285312 209354867 /nfs/dbraw/zinc/35/48/67/209354867.db2.gz LSRZBFGGWLQPEB-YRNVUSSQSA-N 0 2 395.596 3.362 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1[N+](=O)[O-] ZINC000002181569 209348513 /nfs/dbraw/zinc/34/85/13/209348513.db2.gz GXMYJHIDOISRNW-FMIVXFBMSA-N 0 2 397.343 3.119 50 10 GGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001207040 209314373 /nfs/dbraw/zinc/31/43/73/209314373.db2.gz NSFNNUVCCRPNIM-MDWZMJQESA-N 0 2 397.343 3.119 50 10 GGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000001203224 209313651 /nfs/dbraw/zinc/31/36/51/209313651.db2.gz IOYNJDXIKHLEHK-NTEUORMPSA-N 0 2 389.180 3.255 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)c1 ZINC000001201122 209312940 /nfs/dbraw/zinc/31/29/40/209312940.db2.gz LAIWUQXBBHSDMZ-XYOKQWHBSA-N 0 2 375.178 3.017 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCCC3)cc2)C1=O ZINC000001192570 209311619 /nfs/dbraw/zinc/31/16/19/209311619.db2.gz GSPGXONEAIZVGS-NBVRZTHBSA-N 0 2 375.428 3.262 50 10 GGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OC(C)C ZINC000001153066 209307817 /nfs/dbraw/zinc/30/78/17/209307817.db2.gz MJAZBFFFDQFQPD-SFQUDFHCSA-N 0 2 394.427 3.457 50 10 GGCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001145553 209306867 /nfs/dbraw/zinc/30/68/67/209306867.db2.gz KCOLSQLMVHKMPL-BOPFTXTBSA-N 0 2 393.330 3.455 50 10 GGCALN Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000001094374 209299911 /nfs/dbraw/zinc/29/99/11/209299911.db2.gz XYVLAWQYIFKOLS-LGMDPLHJSA-N 0 2 393.418 3.401 50 10 GGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000000993860 209286882 /nfs/dbraw/zinc/28/68/82/209286882.db2.gz TYWZYBHHSGGSHB-GHXNOFRVSA-N 0 2 378.171 3.363 50 10 GGCALN CC(=O)n1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000000705257 209260258 /nfs/dbraw/zinc/26/02/58/209260258.db2.gz BFIZZJPWFCPCMH-WOJGMQOQSA-N 0 2 387.395 3.276 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000001178202 136196111 /nfs/dbraw/zinc/19/61/11/136196111.db2.gz VRLOYLVADJJYMF-KPKJPENVSA-N 0 2 377.183 3.365 50 10 GGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000001203356 136196160 /nfs/dbraw/zinc/19/61/60/136196160.db2.gz VOXSUKBPNPIKSG-RIYZIHGNSA-N 0 2 389.180 3.255 50 10 GGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)ccc1Br ZINC000001211619 136196187 /nfs/dbraw/zinc/19/61/87/136196187.db2.gz ZFAJCBMDDYZFHI-XYOKQWHBSA-N 0 2 375.178 3.017 50 10 GGCALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000001203851 136196297 /nfs/dbraw/zinc/19/62/97/136196297.db2.gz KPWDMGLNXXYZBJ-MDWZMJQESA-N 0 2 375.178 3.017 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 ZINC000004819490 136196734 /nfs/dbraw/zinc/19/67/34/136196734.db2.gz QWRGZMJNSGIZII-OQLLNIDSSA-N 0 2 397.343 3.119 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1OC ZINC000013765356 136201409 /nfs/dbraw/zinc/20/14/09/136201409.db2.gz FHWXBZMNZBKKOL-KAMYIIQDSA-N 0 2 382.372 3.219 50 10 GGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)ccc1O ZINC000004724397 535659450 /nfs/dbraw/zinc/65/94/50/535659450.db2.gz OKPNBCMBWTUNIO-PTNGSMBKSA-N 0 2 380.400 3.020 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1Br ZINC000004704719 564205934 /nfs/dbraw/zinc/20/59/34/564205934.db2.gz QJCRJSSAEZJLPD-UKTHLTGXSA-N 0 2 389.180 3.255 50 10 GGCALN Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000004735772 564206138 /nfs/dbraw/zinc/20/61/38/564206138.db2.gz ZERINNQYDAONIS-UHFFFAOYSA-N 0 2 396.881 3.424 50 10 GGCALN Cc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000001130854 570245578 /nfs/dbraw/zinc/24/55/78/570245578.db2.gz VCHVHFKLBMETMC-XMHGGMMESA-N 0 2 391.427 3.338 50 10 GGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccccc1 ZINC000002981845 570322122 /nfs/dbraw/zinc/32/21/22/570322122.db2.gz DBWCHSFRDLTFQJ-DTQAZKPQSA-N 0 2 375.359 3.283 50 10 GGCALN CCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684860 570392942 /nfs/dbraw/zinc/39/29/42/570392942.db2.gz LGLBDNWWHTYSRM-GOSISDBHSA-N 0 2 395.371 3.193 50 10 GGCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1 ZINC000004704515 570395751 /nfs/dbraw/zinc/39/57/51/570395751.db2.gz MNKRUPRHQSKZBO-KAMYIIQDSA-N 0 2 386.429 3.212 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCCCC3)o2)C1=O ZINC000006238464 570473524 /nfs/dbraw/zinc/47/35/24/570473524.db2.gz AOAPJLCUCSHKBA-SSZFMOIBSA-N 0 2 379.416 3.245 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1 ZINC000002982425 570525075 /nfs/dbraw/zinc/52/50/75/570525075.db2.gz ORSJRNLLRPZMBT-PDGQHHTCSA-N 0 2 389.411 3.162 50 10 GGCALN COc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000008970017 570545046 /nfs/dbraw/zinc/54/50/46/570545046.db2.gz KHXSUZWPWKKZPQ-XMHGGMMESA-N 0 2 387.395 3.357 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccccc3)C2=O)cc1 ZINC000001184254 570792054 /nfs/dbraw/zinc/79/20/54/570792054.db2.gz YLOKOPMBIMXSOX-XMHGGMMESA-N 0 2 387.395 3.152 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000004703299 570854096 /nfs/dbraw/zinc/85/40/96/570854096.db2.gz GEFAKOINLUQPLO-RVDMUPIBSA-N 0 2 385.807 3.200 50 10 GGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1O ZINC000004704219 570854953 /nfs/dbraw/zinc/85/49/53/570854953.db2.gz LSFKGFHHPKIFCD-QPEQYQDCSA-N 0 2 386.791 3.029 50 10 GGCALN Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000015162109 570882851 /nfs/dbraw/zinc/88/28/51/570882851.db2.gz GXLKPZIEYHIDMS-GXDHUFHOSA-N 0 2 379.803 3.498 50 10 GGCALN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc4ccccc4c3)C2=O)cc1 ZINC000104796387 570905433 /nfs/dbraw/zinc/90/54/33/570905433.db2.gz ZZTNVGMHIFNQLW-CPNJWEJPSA-N 0 2 387.395 3.427 50 10 GGCALN COc1cc(OC)c(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1 ZINC000015659228 571038416 /nfs/dbraw/zinc/03/84/16/571038416.db2.gz VODXZCQLGLRIRA-RVDMUPIBSA-N 0 2 382.372 3.219 50 10 GGCALN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1 ZINC000012382983 1399040788 /nfs/dbraw/zinc/04/07/88/1399040788.db2.gz REOWMUIREMRCOU-PDGQHHTCSA-N 0 2 394.427 3.494 50 10 GGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)c1 ZINC000001192787 212227165 /nfs/dbraw/zinc/22/71/65/212227165.db2.gz FHZTVUXBIHOFJK-AWNIVKPZSA-N 0 2 384.775 3.044 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C ZINC000001186228 212226777 /nfs/dbraw/zinc/22/67/77/212226777.db2.gz ZFYPTFMLOPEREI-MKMNVTDBSA-N 0 2 398.802 3.352 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)cc1C ZINC000001101501 212216767 /nfs/dbraw/zinc/21/67/67/212216767.db2.gz UEHPOAUBEKRLNP-SFQUDFHCSA-N 0 2 379.416 3.163 50 10 GGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(N2CCCC2)o1 ZINC000001053377 212210936 /nfs/dbraw/zinc/21/09/36/212210936.db2.gz AKOJYKJGTDIWTK-GXDHUFHOSA-N 0 2 395.371 3.115 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1Cl ZINC000008739934 221053797 /nfs/dbraw/zinc/05/37/97/221053797.db2.gz KJPBKCFNMUBLNM-WDZFZDKYSA-N 0 2 388.763 3.267 50 10 GGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(N2CCCCC2)o1 ZINC000008768272 221057183 /nfs/dbraw/zinc/05/71/83/221057183.db2.gz BVSMRMCCXHISRD-VBKFSLOCSA-N 0 2 383.379 3.280 50 10 GGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1coc2ccccc2c1=O ZINC000009357955 221078996 /nfs/dbraw/zinc/07/89/96/221078996.db2.gz ZUEIYSISHUSEMB-DHDCSXOGSA-N 0 2 394.770 3.113 50 10 GGCALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c(C)c1 ZINC000013116653 221262046 /nfs/dbraw/zinc/26/20/46/221262046.db2.gz UJLQVWZVDZIKMB-UHFFFAOYSA-N 0 2 390.490 3.388 50 10 GGCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000013555413 221272511 /nfs/dbraw/zinc/27/25/11/221272511.db2.gz DJUUZXKLCIZGTG-WJDWOHSUSA-N 0 2 391.339 3.022 50 10 GGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000013766326 221288386 /nfs/dbraw/zinc/28/83/86/221288386.db2.gz PNLSSMXWJHOOTL-JYRVWZFOSA-N 0 2 375.178 3.017 50 10 GGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1O ZINC000013685354 221281105 /nfs/dbraw/zinc/28/11/05/221281105.db2.gz UUMAKVHIVGXRNI-WJDWOHSUSA-N 0 2 380.400 3.020 50 10 GGCALN O=C1NC(=S)S/C1=C\c1cc(Br)cc(Br)c1O ZINC000013739374 221286733 /nfs/dbraw/zinc/28/67/33/221286733.db2.gz SZLSVNNBEXCILG-UQCOIBPSSA-N 0 2 395.097 3.406 50 10 GGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822929 221345594 /nfs/dbraw/zinc/34/55/94/221345594.db2.gz SWPPDSYECWIGDL-KAMYIIQDSA-N 0 2 398.390 3.290 50 10 GGCALN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c1O ZINC000016115959 221357522 /nfs/dbraw/zinc/35/75/22/221357522.db2.gz GWJIIYQQCOQSJU-WZUFQYTHSA-N 0 2 397.189 3.308 50 10 GGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000017723314 221385338 /nfs/dbraw/zinc/38/53/38/221385338.db2.gz VQWOIUNRBXMAHI-OQLLNIDSSA-N 0 2 391.383 3.056 50 10 GGCALN CCOC(=O)c1c(C)oc2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000019790742 221454384 /nfs/dbraw/zinc/45/43/84/221454384.db2.gz SAQLRJXIHYRLEO-UHFFFAOYSA-N 0 2 398.253 3.218 50 10 GGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000004725033 136196613 /nfs/dbraw/zinc/19/66/13/136196613.db2.gz NAOHXCJCZOBATI-JXMROGBWSA-N 0 2 377.183 3.365 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000004819608 136196756 /nfs/dbraw/zinc/19/67/56/136196756.db2.gz BAFDVSVWOKWOPJ-NTEUORMPSA-N 0 2 397.343 3.119 50 10 GGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Cl)s1 ZINC000002379234 564187282 /nfs/dbraw/zinc/18/72/82/564187282.db2.gz PCYFYTIQIHWOLL-UXBLZVDNSA-N 0 2 376.777 3.001 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)cc3)C2=O)cc1 ZINC000002854854 564191248 /nfs/dbraw/zinc/19/12/48/564191248.db2.gz NWCJDGKOWKEFCQ-XNTDXEJSSA-N 0 2 385.217 3.424 50 10 GGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(Br)cs2)C1=O ZINC000004739693 564206077 /nfs/dbraw/zinc/20/60/77/564206077.db2.gz BXYQDURNXSECOF-KPKJPENVSA-N 0 2 391.246 3.485 50 10 GGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccsc1 ZINC000004703279 564206562 /nfs/dbraw/zinc/20/65/62/564206562.db2.gz RJGKMSIQAPIBBF-SDQBBNPISA-N 0 2 377.219 3.177 50 10 GGCALN CCOC(=O)c1cnc2c(N=Nc3cccc(C(F)(F)F)c3)c(=O)[nH]n2c1N ZINC000097944949 570261228 /nfs/dbraw/zinc/26/12/28/570261228.db2.gz HQMYQMGYTKGPRI-GHVJWSGMSA-N 0 2 394.313 3.216 50 10 GGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 ZINC000002594524 570291925 /nfs/dbraw/zinc/29/19/25/570291925.db2.gz QDDFYLVPAQGIBI-AWNIVKPZSA-N 0 2 384.775 3.248 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(Cl)ccc3C)C2=O)cc1 ZINC000006234072 570346113 /nfs/dbraw/zinc/34/61/13/570346113.db2.gz NRSFJXMXCFDMRP-GDNBJRDFSA-N 0 2 385.807 3.236 50 10 GGCALN CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000004091825 570357008 /nfs/dbraw/zinc/35/70/08/570357008.db2.gz KOMJZWCFJOJZII-LICLKQGHSA-N 0 2 377.375 3.467 50 10 GGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccccc3)C2=O)cc1 ZINC000004703287 570395328 /nfs/dbraw/zinc/39/53/28/570395328.db2.gz YLOKOPMBIMXSOX-RGEXLXHISA-N 0 2 387.395 3.152 50 10 GGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c1OC ZINC000004703314 570395381 /nfs/dbraw/zinc/39/53/81/570395381.db2.gz WRWDHQCGQAVXQM-ZRDIBKRKSA-N 0 2 386.791 3.024 50 10 GGCALN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000005332906 570556235 /nfs/dbraw/zinc/55/62/35/570556235.db2.gz VFSCLQJXVHXUKQ-WJDWOHSUSA-N 0 2 385.807 3.318 50 10 GGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1N1CCCC1 ZINC000005484310 570612448 /nfs/dbraw/zinc/61/24/48/570612448.db2.gz QMFFTQBCNJIWDR-DTQAZKPQSA-N 0 2 394.406 3.005 50 10 aggregator GGCALN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000004682277 570828997 /nfs/dbraw/zinc/82/89/97/570828997.db2.gz SVSLBUMCDQBLDE-MHWRWJLKSA-N 0 2 377.331 3.147 50 10 GGCALN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000015659277 570901116 /nfs/dbraw/zinc/90/11/16/570901116.db2.gz XALPCORFOFHFMD-UYRXBGFRSA-N 0 2 393.443 3.208 50 10 GGCALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](Cc1ccccc1)C(=O)[O-] ZINC000002121312 570956377 /nfs/dbraw/zinc/95/63/77/570956377.db2.gz ANIBAKNMKNJZIG-GOSISDBHSA-N 0 2 381.428 3.237 50 10 biogenic GGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cnn(-c2ccccc2)c1 ZINC000001183598 1398301662 /nfs/dbraw/zinc/30/16/62/1398301662.db2.gz YAJORTWBOINIFF-RQZCQDPDSA-N 0 2 392.802 3.192 50 10 GGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)ccc1O ZINC000001228688 1398302556 /nfs/dbraw/zinc/30/25/56/1398302556.db2.gz CWOQUDNMSDQRIM-MHWRWJLKSA-N 0 2 394.427 3.383 50 10 GGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000004819385 1398403805 /nfs/dbraw/zinc/40/38/05/1398403805.db2.gz MTTWUATUDGUAMI-RGEXLXHISA-N 0 2 387.439 3.052 50 10 GGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-] ZINC000023549759 1399570014 /nfs/dbraw/zinc/57/00/14/1399570014.db2.gz PIAMPNJGEXRXAN-ZROIWOOFSA-N 0 2 381.344 3.419 50 10 GGCALN CC(C)[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000217662293 1433364580 /nfs/dbraw/zinc/36/45/80/1433364580.db2.gz JSFBMSDYISFMTG-SNVBAGLBSA-N 0 2 398.367 3.331 50 10 biogenic GGCALN