smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000013633306 135701757 /nfs/dbraw/zinc/70/17/57/135701757.db2.gz ZHUDDGYVZWSKRO-FOWTUZBSSA-N 0 2 335.363 2.419 50 10 EECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005043691 462644027 /nfs/dbraw/zinc/64/40/27/462644027.db2.gz DENKAGNNYVMEJL-WQLSENKSSA-N 0 2 341.279 2.163 50 10 EECALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000023633984 202106042 /nfs/dbraw/zinc/10/60/42/202106042.db2.gz HRAYLQOFKFSAJS-GHXNOFRVSA-N 0 2 330.727 2.213 50 10 EECALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000097963969 203975843 /nfs/dbraw/zinc/97/58/43/203975843.db2.gz UXXOUFNYSOXSGQ-CVTQAYBASA-N 0 2 337.339 2.341 50 10 EECALN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccco1 ZINC000012954083 1205852807 /nfs/dbraw/zinc/85/28/07/1205852807.db2.gz YNACZJUWWFCMTM-XFFZJAGNSA-N 0 2 331.378 2.221 50 10 EECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3O)C2=O)cc1 ZINC000019788782 1229406837 /nfs/dbraw/zinc/40/68/37/1229406837.db2.gz NWYKQLJPXPDCCV-UVTDQMKNSA-N 0 2 338.319 2.067 50 10 EECALN CC(=O)N1CCC(c2[nH][nH]c(=O)c2N=Nc2ccc(F)cc2F)CC1 ZINC000100238925 463373332 /nfs/dbraw/zinc/37/33/32/463373332.db2.gz LHMJRAAQHHRNBB-APFMSCDFSA-N 0 2 349.341 2.161 50 10 EECALN Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000000501960 302962417 /nfs/dbraw/zinc/96/24/17/302962417.db2.gz KKGKNGNNPFAZEY-LCYFTJDESA-N 0 2 329.743 2.345 50 10 EECALN CC(C)[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000000405965 462559517 /nfs/dbraw/zinc/55/95/17/462559517.db2.gz IGYSUTYZXHVBIC-OAHLLOKOSA-N 0 2 331.368 2.186 50 10 biogenic EECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)[nH]c3C)C2=O)c1 ZINC000002993891 462609060 /nfs/dbraw/zinc/60/90/60/462609060.db2.gz GEJUDFPYBSLJDK-OVCLIPMQSA-N 0 2 339.351 2.307 50 10 EECALN CC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000000223873 209495780 /nfs/dbraw/zinc/49/57/80/209495780.db2.gz VLXUWHMIEKXCHI-UHFFFAOYSA-N 0 2 348.409 2.451 50 10 EECALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1O ZINC000009319926 462801087 /nfs/dbraw/zinc/80/10/87/462801087.db2.gz MLXPNJIFQGKOFI-JLHYYAGUSA-N 0 2 338.319 2.067 50 10 EECALN O=S(=O)(Nc1ccc2n[nH]cc2c1)c1cccc2nsnc21 ZINC000019079952 463014958 /nfs/dbraw/zinc/01/49/58/463014958.db2.gz DLPWUTKIJUHIPD-UHFFFAOYSA-N 0 2 331.382 2.368 50 10 EECALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccn1 ZINC000017921246 135712706 /nfs/dbraw/zinc/71/27/06/135712706.db2.gz BLFPPTMMXUFKFI-XFXZXTDPSA-N 0 2 342.742 2.314 50 10 EECALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCCCC1 ZINC000001242288 1349876989 /nfs/dbraw/zinc/87/69/89/1349876989.db2.gz GOOCFIWLGILKEU-ZHACJKMWSA-N 0 2 332.335 2.123 50 10 EECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3O)C2=O)cc1 ZINC000005544310 462661504 /nfs/dbraw/zinc/66/15/04/462661504.db2.gz WICJKGBRHXQFMW-ZSOIEALJSA-N 0 2 338.319 2.073 50 10 EECALN CC[NH+]1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000019881430 212078649 /nfs/dbraw/zinc/07/86/49/212078649.db2.gz WLBVOQKNXZSZOL-UHFFFAOYSA-N 0 2 339.244 2.025 50 10 EECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3N)C2=O)c1 ZINC000015800041 462963437 /nfs/dbraw/zinc/96/34/37/462963437.db2.gz SLKVYJMIYBBTTG-JLHYYAGUSA-N 0 2 336.351 2.156 50 10 EECALN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1c[nH]c2ccccc12 ZINC000004682270 462635802 /nfs/dbraw/zinc/63/58/02/462635802.db2.gz MYKBTMUFDNYMCJ-RIYZIHGNSA-N 0 2 332.319 2.229 50 10 EECALN CC[C@@H](C)CNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001813145 462587328 /nfs/dbraw/zinc/58/73/28/462587328.db2.gz OUKYIBJWALMXPZ-PEHNMLCRSA-N 0 2 335.791 2.442 50 10 EECALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCCCC1 ZINC000009008082 462796911 /nfs/dbraw/zinc/79/69/11/462796911.db2.gz GOOCFIWLGILKEU-KHPPLWFESA-N 0 2 332.335 2.123 50 10 EECALN Nc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(N)cc2)cc1 ZINC000000245012 462551238 /nfs/dbraw/zinc/55/12/38/462551238.db2.gz ZJHCRZGGQCVLIQ-UHFFFAOYSA-N 0 2 336.355 2.079 50 10 EECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cn1 ZINC000109852514 463651647 /nfs/dbraw/zinc/65/16/47/463651647.db2.gz KCHBAZUGYPWZCD-FMIVXFBMSA-N 0 2 342.742 2.314 50 10 EECALN CCOC(=O)c1cnc2c(N=Nc3ccccc3)c(=O)[nH]n2c1N ZINC000103645823 219318589 /nfs/dbraw/zinc/31/85/89/219318589.db2.gz KSHLUETWEMGJNT-VHEBQXMUSA-N 0 2 326.316 2.197 50 10 EECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1 ZINC000000446701 462563852 /nfs/dbraw/zinc/56/38/52/462563852.db2.gz NGGSZFXQMXVZNY-XNTDXEJSSA-N 0 2 338.319 2.067 50 10 EECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000005650172 462666225 /nfs/dbraw/zinc/66/62/25/462666225.db2.gz BQSQMAWQPKRTPU-UVTDQMKNSA-N 0 2 325.299 2.405 50 10 EECALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccsc1 ZINC000008743431 462795082 /nfs/dbraw/zinc/79/50/82/462795082.db2.gz UXEMWWLGENCQBI-VZUCSPMQSA-N 0 2 342.332 2.348 50 10 EECALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2nccs2)C1=O ZINC000013122971 135699750 /nfs/dbraw/zinc/69/97/50/135699750.db2.gz FKFKQLFVVNPGGB-CSKARUKUSA-N 0 2 328.353 2.030 50 10 EECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000000450310 462563508 /nfs/dbraw/zinc/56/35/08/462563508.db2.gz AJUVLDCYLGGLFU-GXDHUFHOSA-N 0 2 325.324 2.080 50 10 EECALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000101469855 219128366 /nfs/dbraw/zinc/12/83/66/219128366.db2.gz UXXOUFNYSOXSGQ-FZFLATATSA-N 0 2 337.339 2.341 50 10 EECALN CCCCNC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000019595340 282793737 /nfs/dbraw/zinc/79/37/37/282793737.db2.gz CRTRUPBDMZOZEY-UVTDQMKNSA-N 0 2 329.400 2.468 50 10 EECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000005247657 462652019 /nfs/dbraw/zinc/65/20/19/462652019.db2.gz DCUHDHUBJICJRS-UVTDQMKNSA-N 0 2 326.308 2.345 50 10 EECALN Cc1ccccc1N1C(=O)NC(=O)C(=CNCCCC(C)C)C1=O ZINC000002831560 678319048 /nfs/dbraw/zinc/31/90/48/678319048.db2.gz FOTBERYWSYYGNJ-KAMYIIQDSA-N 0 2 329.400 2.488 50 10 EECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)c1 ZINC000000087088 462541628 /nfs/dbraw/zinc/54/16/28/462541628.db2.gz XVSAPFYEBZESDQ-NTUHNPAUSA-N 0 2 328.349 2.423 50 10 EECALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000004949856 210337224 /nfs/dbraw/zinc/33/72/24/210337224.db2.gz JWIBTGBLLRBMJA-BENRWUELSA-N 0 2 326.308 2.345 50 10 EECALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000019595358 286777519 /nfs/dbraw/zinc/77/75/19/286777519.db2.gz BXWGZNIGPVJOMR-CKXDQPNJSA-N 0 2 329.400 2.467 50 10 EECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000519976 462568082 /nfs/dbraw/zinc/56/80/82/462568082.db2.gz GREFSOCIZDYYGB-RVDMUPIBSA-N 0 2 339.351 2.090 50 10 EECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cccs2)C1=O ZINC000004949862 462642782 /nfs/dbraw/zinc/64/27/82/462642782.db2.gz VIBLEBLZTXFQLD-LUAWRHEFSA-N 0 2 328.349 2.423 50 10 EECALN CC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000006074079 462675817 /nfs/dbraw/zinc/67/58/17/462675817.db2.gz ZIZRWWFMJRHEFJ-LFIBNONCSA-N 0 2 349.346 2.468 50 10 EECALN CC(C)[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000004001403 280327474 /nfs/dbraw/zinc/32/74/74/280327474.db2.gz IGYSUTYZXHVBIC-HNNXBMFYSA-N 0 2 331.368 2.186 50 10 biogenic EECALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O ZINC000038160027 202399937 /nfs/dbraw/zinc/39/99/37/202399937.db2.gz CNUMNJCGQABUAA-CVTQAYBASA-N 0 2 337.339 2.341 50 10 EECALN CC(C)c1ccc2[nH]c(=NC=C3C(=O)NC(=O)NC3=O)sc2c1 ZINC000013999596 462907202 /nfs/dbraw/zinc/90/72/02/462907202.db2.gz DDKKHPCUVCVXIL-UHFFFAOYSA-N 0 2 330.369 2.082 50 10 EECALN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccc2c(c1)OCO2 ZINC000004649606 462634979 /nfs/dbraw/zinc/63/49/79/462634979.db2.gz RWHTXSZSHSOTDS-FMQUCBEESA-N 0 2 338.327 2.238 50 10 EECALN COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1OC ZINC000000414675 462560030 /nfs/dbraw/zinc/56/00/30/462560030.db2.gz CMVQSIBNVXKEAY-UHFFFAOYSA-N 0 2 335.341 2.041 50 10 EECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C)o3)C2=O)c1 ZINC000003901092 462626048 /nfs/dbraw/zinc/62/60/48/462626048.db2.gz MOGHRCWNYBTQDE-NTEUORMPSA-N 0 2 326.308 2.263 50 10 EECALN CCOC(=O)c1cnc2c(N=Nc3ccccc3F)c(=O)[nH]n2c1N ZINC000004666062 210241387 /nfs/dbraw/zinc/24/13/87/210241387.db2.gz KNFNMYGEJAIWDH-FMQUCBEESA-N 0 2 344.306 2.336 50 10 EECALN Cc1cc(O)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002028283 462589354 /nfs/dbraw/zinc/58/93/54/462589354.db2.gz NIKKUWIIAIWTQZ-UVTDQMKNSA-N 0 2 337.335 2.279 50 10 EECALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc(O)c2)C1=O ZINC000005394616 810490111 /nfs/dbraw/zinc/49/01/11/810490111.db2.gz PMFYCMRPPGXKRG-UVTDQMKNSA-N 0 2 337.335 2.279 50 10 EECALN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCN(C)CC1 ZINC000020290194 212117263 /nfs/dbraw/zinc/11/72/63/212117263.db2.gz YAPZYAIBXBEIIS-UHFFFAOYSA-N 0 2 336.819 2.462 50 10 EECALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O ZINC000000484858 462566478 /nfs/dbraw/zinc/56/64/78/462566478.db2.gz NDHNSVODXUTNDC-LCYFTJDESA-N 0 2 338.319 2.067 50 10 EECALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(O)c3)C2=O)cc1 ZINC000006088249 462677629 /nfs/dbraw/zinc/67/76/29/462677629.db2.gz TYRJGQJMOGLOCP-GDNBJRDFSA-N 0 2 337.335 2.279 50 10 EECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)cn1 ZINC000008381729 462782122 /nfs/dbraw/zinc/78/21/22/462782122.db2.gz KCHBAZUGYPWZCD-XFXZXTDPSA-N 0 2 342.742 2.314 50 10 EECALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(=O)[nH]c2ccccc21 ZINC000017905967 463003303 /nfs/dbraw/zinc/00/33/03/463003303.db2.gz UEGRRUKVTLJLJU-UHFFFAOYSA-N 0 2 339.307 2.072 50 10 EECALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccsc1 ZINC000004473050 210197386 /nfs/dbraw/zinc/19/73/86/210197386.db2.gz UXEMWWLGENCQBI-WZUFQYTHSA-N 0 2 342.332 2.143 50 10 EECALN CCC[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000005235521 283562711 /nfs/dbraw/zinc/56/27/11/283562711.db2.gz QNNICIJEJNAHJC-CQSZACIVSA-N 0 2 331.368 2.330 50 10 EECALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000106018 462542504 /nfs/dbraw/zinc/54/25/04/462542504.db2.gz MPIQDTSPNRYJRV-NTEUORMPSA-N 0 2 327.271 2.195 50 10 EECALN Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)cc1 ZINC000334163522 258016136 /nfs/dbraw/zinc/01/61/36/258016136.db2.gz VQBBPCCCUKGRMK-LCYFTJDESA-N 0 2 339.307 2.070 50 10 EECALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2C)C1=O ZINC000000507812 462567382 /nfs/dbraw/zinc/56/73/82/462567382.db2.gz AZCFJFTVJVXBGB-ACCUITESSA-N 0 2 339.351 2.090 50 10 EECALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc[nH]2)C1=O ZINC000000092039 462541967 /nfs/dbraw/zinc/54/19/67/462541967.db2.gz LOTFTNNSSQDDTR-ZRDIBKRKSA-N 0 2 325.324 2.080 50 10 EECALN COC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000014257115 462923083 /nfs/dbraw/zinc/92/30/83/462923083.db2.gz KZWHWGYZJJLFCR-UHFFFAOYSA-N 0 2 349.393 2.279 50 10 EECALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000002290047 304656867 /nfs/dbraw/zinc/65/68/67/304656867.db2.gz XEDQILXXHYOZEF-NTEUORMPSA-N 0 2 326.283 2.198 50 10 EECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(O)cc3)C2=O)c1 ZINC000004797332 462638362 /nfs/dbraw/zinc/63/83/62/462638362.db2.gz MHEJBUJUEUXROC-GDNBJRDFSA-N 0 2 337.335 2.279 50 10 EECALN Cc1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000334162591 258015965 /nfs/dbraw/zinc/01/59/65/258015965.db2.gz BLNQMFWLUYLZEY-ZROIWOOFSA-N 0 2 339.307 2.070 50 10 EECALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000000106022 462542257 /nfs/dbraw/zinc/54/22/57/462542257.db2.gz MPIQDTSPNRYJRV-ZROIWOOFSA-N 0 2 327.271 2.195 50 10 EECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cccc(O)c3)C2=O)c1 ZINC000005337755 462655632 /nfs/dbraw/zinc/65/56/32/462655632.db2.gz RCAYMJYFJOFBHK-GDNBJRDFSA-N 0 2 337.335 2.279 50 10 EECALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O ZINC000101469888 219127878 /nfs/dbraw/zinc/12/78/78/219127878.db2.gz CNUMNJCGQABUAA-FZFLATATSA-N 0 2 337.339 2.341 50 10 EECALN CN1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCC4)CC1 ZINC000020149694 463025980 /nfs/dbraw/zinc/02/59/80/463025980.db2.gz BFNXVPPMWRLXJL-UHFFFAOYSA-N 0 2 348.830 2.388 50 10 EECALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(O)cc1 ZINC000038261842 213206434 /nfs/dbraw/zinc/20/64/34/213206434.db2.gz QBOYSRYBIKIHOZ-CVTQAYBASA-N 0 2 337.339 2.341 50 10 EECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000013553137 462895918 /nfs/dbraw/zinc/89/59/18/462895918.db2.gz GREFSOCIZDYYGB-PTNGSMBKSA-N 0 2 339.351 2.295 50 10 EECALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000019595359 287595001 /nfs/dbraw/zinc/59/50/01/287595001.db2.gz BXWGZNIGPVJOMR-GFAPJHNFSA-N 0 2 329.400 2.467 50 10 EECALN CC[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-] ZINC000000044490 288050701 /nfs/dbraw/zinc/05/07/01/288050701.db2.gz PKGPMKGQIZBWIX-AWEZNQCLSA-N 0 2 331.368 2.330 50 10 EECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000005043721 462643676 /nfs/dbraw/zinc/64/36/76/462643676.db2.gz JGGGIVYBGMGZLU-JYRVWZFOSA-N 0 2 338.319 2.073 50 10 EECALN Cc1ccc(N2C(=O)NC(=O)C(=CNC3CCCC3)C2=O)c(C)c1 ZINC000005737799 462668321 /nfs/dbraw/zinc/66/83/21/462668321.db2.gz DPFUSFHEVFNVKR-GXDHUFHOSA-N 0 2 327.384 2.302 50 10 EECALN Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000012437328 462853521 /nfs/dbraw/zinc/85/35/21/462853521.db2.gz UYOBZNIJQOQCGN-PKNBQFBNSA-N 0 2 329.743 2.345 50 10 EECALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000000359129 462556166 /nfs/dbraw/zinc/55/61/66/462556166.db2.gz HRAYLQOFKFSAJS-KPKJPENVSA-N 0 2 330.727 2.213 50 10 EECALN CN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N(C)C1=O ZINC000004860481 462640109 /nfs/dbraw/zinc/64/01/09/462640109.db2.gz VNPWUSUVIOSQSE-UHFFFAOYSA-N 0 2 329.139 2.133 50 10 EECALN O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c([N+](=O)[O-])c3)o2)C(=O)N1 ZINC000015857419 462965261 /nfs/dbraw/zinc/96/52/61/462965261.db2.gz HFCMASQRVSDDDX-UHFFFAOYSA-N 0 2 343.251 2.150 50 10 EECALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cccs1 ZINC000000308808 462553574 /nfs/dbraw/zinc/55/35/74/462553574.db2.gz 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O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000032109801 463364716 /nfs/dbraw/zinc/36/47/16/463364716.db2.gz ILBDXQADUWUWAD-MLPAPPSSSA-N 0 2 330.727 2.213 50 10 EECALN Cc1cc(O)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000110307704 463657639 /nfs/dbraw/zinc/65/76/39/463657639.db2.gz NIKKUWIIAIWTQZ-GXDHUFHOSA-N 0 2 337.335 2.279 50 10 EECALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(O)cc1O ZINC000016428008 462978458 /nfs/dbraw/zinc/97/84/58/462978458.db2.gz OTQOTHOPTHDCOX-QPEQYQDCSA-N 0 2 330.727 2.213 50 10 EECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3O)C2=O)c1 ZINC000004797330 462638720 /nfs/dbraw/zinc/63/87/20/462638720.db2.gz JRQJZFNJGFRUMY-RAXLEYEMSA-N 0 2 337.335 2.279 50 10 EECALN COc1c(=O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(O)c-2c1O ZINC000006483405 560205905 /nfs/dbraw/zinc/20/59/05/560205905.db2.gz KIGVXRGRNLQNNI-UHFFFAOYSA-N 0 2 346.291 2.300 50 10 biogenic,in-vitro EECALN COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O ZINC000006483405 560205906 /nfs/dbraw/zinc/20/59/06/560205906.db2.gz 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