smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Oc1cccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)c1 ZINC000016182924 462971670 /nfs/dbraw/zinc/97/16/70/462971670.db2.gz UXDJUMYNWZJWQQ-YBEGLDIGSA-N 0 1 340.310 2.212 50 10 EECAMN COc1cccc(N=Nc2c(=O)[nH]n3c2[nH]c2c(c3=O)CCC2)c1 ZINC000103674893 204084982 /nfs/dbraw/zinc/08/49/82/204084982.db2.gz PKKFIZBKRBCPLB-VHEBQXMUSA-N 0 1 325.328 2.229 50 10 EECAMN COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000016309473 277398884 /nfs/dbraw/zinc/39/88/84/277398884.db2.gz KQNXEZYBTVPACL-PTNGSMBKSA-N 0 1 328.368 2.490 50 10 EECAMN COc1ccc(O)c([C@H]2NC(=S)NC(C)=C2C(=O)OC(C)C)c1 ZINC000000373433 462557144 /nfs/dbraw/zinc/55/71/44/462557144.db2.gz GEASHTWHQMUMIT-CQSZACIVSA-N 0 1 336.413 2.145 50 10 EECAMN Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O ZINC000012731617 462864586 /nfs/dbraw/zinc/86/45/86/462864586.db2.gz OCLFLRLSJRUZLN-UKTHLTGXSA-N 0 1 343.770 2.341 50 10 EECAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cnn(-c2ccccc2)c1 ZINC000015799717 462963232 /nfs/dbraw/zinc/96/32/32/462963232.db2.gz GPFCMGLXSUUZOK-BOPFTXTBSA-N 0 1 330.347 2.334 50 10 EECAMN CCN1CCN(Cc2cc(Br)cc(OC)c2O)CC1 ZINC000019634578 202015014 /nfs/dbraw/zinc/01/50/14/202015014.db2.gz QCSGPPPPBNTAFZ-UHFFFAOYSA-N 0 1 329.238 2.301 50 10 EECAMN CCC(C)(C)OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000023118530 463060844 /nfs/dbraw/zinc/06/08/44/463060844.db2.gz SSJANYMOJCDXAK-KRWDZBQOSA-N 0 1 336.476 2.383 50 10 EECAMN COc1cccc(N2CCN(Cc3cc4c(cc3O)OCO4)CC2)c1 ZINC000027495044 463193164 /nfs/dbraw/zinc/19/31/64/463193164.db2.gz PGNURTDLBKCFAI-UHFFFAOYSA-N 0 1 342.395 2.452 50 10 EECAMN Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O ZINC000013126337 201885432 /nfs/dbraw/zinc/88/54/32/201885432.db2.gz DQXYSIDVUYCADC-NTCAYCPXSA-N 0 1 327.384 2.377 50 10 EECAMN O[C@H]1CCCN(c2ncccc2CNCc2ccc3c(c2)CCO3)C1 ZINC000015077625 1226512806 /nfs/dbraw/zinc/51/28/06/1226512806.db2.gz ZKQKUNYFQXFPQD-SFHVURJKSA-N 0 1 339.439 2.267 50 10 EECAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNN1CCCCC1 ZINC000038186982 1352418709 /nfs/dbraw/zinc/41/87/09/1352418709.db2.gz XVVBXVNRKTXDSY-FYWRMAATSA-N 0 1 342.399 2.022 50 10 EECAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1c(C)cccc1C ZINC000002972343 291881434 /nfs/dbraw/zinc/88/14/34/291881434.db2.gz VWXRILTYFXNRMQ-UHFFFAOYSA-N 0 1 337.379 2.460 50 10 EECAMN COc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1Cl ZINC000003139761 462611723 /nfs/dbraw/zinc/61/17/23/462611723.db2.gz KZAKZRFKDZZSKR-UHFFFAOYSA-N 0 1 346.726 2.358 50 10 EECAMN O=C1NC(=O)C(=CNc2ccccc2Sc2ccccc2)C(=O)N1 ZINC000100815943 219108002 /nfs/dbraw/zinc/10/80/02/219108002.db2.gz SWXJSFKZDPNVBZ-UHFFFAOYSA-N 0 1 339.376 2.500 50 10 EECAMN CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C1C(=O)NC(=O)NC1=O ZINC000206828767 539657118 /nfs/dbraw/zinc/65/71/18/539657118.db2.gz IULJESHOCHMIJP-UUJYEEJDSA-N 0 1 337.379 2.147 50 10 EECAMN Cc1ccc(C)c(N2C(=O)/C(=C\c3ccc[nH]3)C(=O)NC2=S)c1 ZINC000101183128 292084266 /nfs/dbraw/zinc/08/42/66/292084266.db2.gz CWZQONASUQXPKT-LCYFTJDESA-N 0 1 325.393 2.463 50 10 EECAMN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000000133651 276881447 /nfs/dbraw/zinc/88/14/47/276881447.db2.gz LRSSRLBEFAEMOY-ATVHPVEESA-N 0 1 349.390 2.415 50 10 EECAMN CN(C)c1ccc(C=C2C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000008997129 211029567 /nfs/dbraw/zinc/02/95/67/211029567.db2.gz ZYUZFHHCUMSGSZ-GWQWUEFDSA-N 0 1 343.383 2.234 50 10 EECAMN CCN(CC)c1ccc(CN2CCN(c3ncccn3)CC2)c(O)c1 ZINC000023281584 463063836 /nfs/dbraw/zinc/06/38/36/463063836.db2.gz PMIFZRBCPTYPAQ-UHFFFAOYSA-N 0 1 341.459 2.351 50 10 EECAMN CC(C)=C1C(=O)NN(c2ccc(I)cc2)C1=O ZINC000000340240 275556367 /nfs/dbraw/zinc/55/63/67/275556367.db2.gz LLCIOUJCLOSCLQ-UHFFFAOYSA-N 0 1 342.136 2.005 50 10 EECAMN COC(=O)c1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1 ZINC000016292739 462973796 /nfs/dbraw/zinc/97/37/96/462973796.db2.gz CSGSYDAYMXOXCP-WJDWOHSUSA-N 0 1 336.347 2.243 50 10 EECAMN COc1cc([C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC ZINC000004044269 286248254 /nfs/dbraw/zinc/24/82/54/286248254.db2.gz FLBYWUCSQUTDBU-QGZVFWFLSA-N 0 1 331.368 2.359 50 10 biogenic EECAMN CC(C)(C)O[C@@H]1C[C@H](O)C[C@@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]12 ZINC000169616665 463671486 /nfs/dbraw/zinc/67/14/86/463671486.db2.gz QQRYTCXQPCBFMP-OTMMVIPVSA-N 0 1 334.368 2.048 50 10 EECAMN CC(C)(C)O[C@@H]1C[C@H](O)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@H]12 ZINC000004568178 210222972 /nfs/dbraw/zinc/22/29/72/210222972.db2.gz QQRYTCXQPCBFMP-RQSQLSILSA-N 0 1 334.368 2.048 50 10 EECAMN CCCCCCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000002051854 462589378 /nfs/dbraw/zinc/58/93/78/462589378.db2.gz WWMMPLZQJYPDPO-UKTHLTGXSA-N 0 1 344.367 2.457 50 10 EECAMN COC(=O)c1cccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1 ZINC000015800019 462963614 /nfs/dbraw/zinc/96/36/14/462963614.db2.gz OEBSXQWKUXODDA-DHDCSXOGSA-N 0 1 339.351 2.061 50 10 EECAMN COc1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1OC ZINC000016672117 462987817 /nfs/dbraw/zinc/98/78/17/462987817.db2.gz WZWUUHAONJZJER-GDNBJRDFSA-N 0 1 338.363 2.474 50 10 EECAMN C/C=C\COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000033398672 463420865 /nfs/dbraw/zinc/42/08/65/463420865.db2.gz KPKYTNLSBLXVJL-KJPDOMRESA-N 0 1 329.400 2.500 50 10 EECAMN COC(=O)c1ccc(NC=C2C(=O)N(C)N=C2C(F)(F)F)cc1 ZINC000100281595 219095702 /nfs/dbraw/zinc/09/57/02/219095702.db2.gz JYOOZSVPDZQXAS-YFHOEESVSA-N 0 1 327.262 2.159 50 10 EECAMN COc1cccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c1O ZINC000005200416 210411972 /nfs/dbraw/zinc/41/19/72/210411972.db2.gz AYMSYETULLGRKD-GDNBJRDFSA-N 0 1 338.363 2.479 50 10 EECAMN COc1ccc(OC)c(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)c1 ZINC000016672006 462987750 /nfs/dbraw/zinc/98/77/50/462987750.db2.gz DIMLDHOLGOTWHX-WJDWOHSUSA-N 0 1 338.363 2.474 50 10 EECAMN O=C1NC(=O)C(=CNc2ccc(Cl)c(C(F)(F)F)c2)C(=O)N1 ZINC000095482943 463093437 /nfs/dbraw/zinc/09/34/37/463093437.db2.gz PHWUBVRTIPGMQN-UHFFFAOYSA-N 0 1 333.653 2.021 50 10 EECAMN CN1CCN(c2ccc(CNC(=O)Cc3ccc(F)cc3)cc2)CC1 ZINC000049740639 462975854 /nfs/dbraw/zinc/97/58/54/462975854.db2.gz UCWUBDDGOUINKS-UHFFFAOYSA-N 0 1 341.430 2.436 50 10 EECAMN O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCCCC1 ZINC000000464980 258048555 /nfs/dbraw/zinc/04/85/55/258048555.db2.gz ICIHMJMRPYUALS-ACCUITESSA-N 0 1 347.802 2.288 50 10 EECAMN CC(C)(C)N1C(=O)NC(=O)C(=CNc2ccc3c(c2)CCC3)C1=O ZINC000013127435 462885411 /nfs/dbraw/zinc/88/54/11/462885411.db2.gz OFSXNKZHCUGWAS-UVTDQMKNSA-N 0 1 327.384 2.348 50 10 EECAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNC1CCCCC1 ZINC000006493936 296359449 /nfs/dbraw/zinc/35/94/49/296359449.db2.gz OFBXEZQHBYKPRE-ZRDIBKRKSA-N 0 1 347.415 2.380 50 10 EECAMN CC(C)(C)O[C@@H]1C[C@@H](O)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@H]12 ZINC000004568180 210222895 /nfs/dbraw/zinc/22/28/95/210222895.db2.gz QQRYTCXQPCBFMP-ZFWZSOMGSA-N 0 1 334.368 2.048 50 10 EECAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000000356529 462556237 /nfs/dbraw/zinc/55/62/37/462556237.db2.gz OTCIBDPKBRIZAJ-WJDWOHSUSA-N 0 1 336.347 2.243 50 10 EECAMN COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)cc1 ZINC000000440972 462563377 /nfs/dbraw/zinc/56/33/77/462563377.db2.gz LACNJSXDFNCSPX-NTEUORMPSA-N 0 1 342.376 2.419 50 10 EECAMN O=C(NCC[NH2+]Cc1cc(Br)ccc1[O-])c1ccco1 ZINC000004715619 210257992 /nfs/dbraw/zinc/25/79/92/210257992.db2.gz QZLJNVOFKPGIRQ-UHFFFAOYSA-N 0 1 339.189 2.267 50 10 EECAMN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000000120227 209434346 /nfs/dbraw/zinc/43/43/46/209434346.db2.gz VULLEXVJTFLALE-GDNBJRDFSA-N 0 1 339.351 2.008 50 10 EECAMN Cc1cnc(C)c(-c2ccc([O-])c(C[NH+]3CCC(C(N)=O)CC3)c2)n1 ZINC000012002707 211278160 /nfs/dbraw/zinc/27/81/60/211278160.db2.gz KTFWBXFUYKCFNQ-UHFFFAOYSA-N 0 1 340.427 2.163 50 10 EECAMN CC(C)CCCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000019595364 212049964 /nfs/dbraw/zinc/04/99/64/212049964.db2.gz DAYWADLVKHMBEF-PTNGSMBKSA-N 0 1 329.400 2.175 50 10 EECAMN Cc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)o1 ZINC000000440980 280753439 /nfs/dbraw/zinc/75/34/39/280753439.db2.gz QUYBMJHCUBNSFC-ZSOIEALJSA-N 0 1 328.299 2.389 50 10 EECAMN Cc1ccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000003465629 210048355 /nfs/dbraw/zinc/04/83/55/210048355.db2.gz CGCFKTJYXARETF-UHFFFAOYSA-N 0 1 329.743 2.189 50 10 EECAMN Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002368789 462593060 /nfs/dbraw/zinc/59/30/60/462593060.db2.gz KNQJSOWUGKTNBV-OQLLNIDSSA-N 0 1 341.342 2.325 50 10 EECAMN Cc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000002959160 462608008 /nfs/dbraw/zinc/60/80/08/462608008.db2.gz UWSBGMMDUVDJTI-UHFFFAOYSA-N 0 1 336.347 2.323 50 10 EECAMN CC[NH+]1CCN(Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)CC1 ZINC000019790370 279363645 /nfs/dbraw/zinc/36/36/45/279363645.db2.gz IPZDOOSRBDMKAI-UHFFFAOYSA-N 0 1 328.412 2.125 50 10 EECAMN Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1F ZINC000016268658 462972362 /nfs/dbraw/zinc/97/23/62/462972362.db2.gz FILNUXTXFPOAGU-UKTHLTGXSA-N 0 1 341.342 2.325 50 10 EECAMN CCCn1cnnc1CNC1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000067846886 463057306 /nfs/dbraw/zinc/05/73/06/463057306.db2.gz FHUITHGXVQJCDQ-UHFFFAOYSA-N 0 1 343.431 2.175 50 10 EECAMN COC(=O)c1ccc(N2NC(=O)/C(=C/C=C\c3ccco3)C2=O)cc1 ZINC000033308077 463421530 /nfs/dbraw/zinc/42/15/30/463421530.db2.gz KFUFNFCWFZEVJE-CUSJKNFXSA-N 0 1 338.319 2.084 50 10 EECAMN COc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1O ZINC000016195983 462971107 /nfs/dbraw/zinc/97/11/07/462971107.db2.gz LNFGTEDAYJSQSC-LCYFTJDESA-N 0 1 344.367 2.195 50 10 EECAMN COc1c(CN[C@H](C)c2ccc(N3CCOCC3)cc2)c(C)nn1C ZINC000058328964 463578266 /nfs/dbraw/zinc/57/82/66/463578266.db2.gz ICMNDNWVIYGQNL-CQSZACIVSA-N 0 1 344.459 2.425 50 10 EECAMN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000032287542 276881413 /nfs/dbraw/zinc/88/14/13/276881413.db2.gz VULLEXVJTFLALE-XNTDXEJSSA-N 0 1 339.351 2.008 50 10 EECAMN Cc1ccccc1N1C(=O)C(=CNN2CCCCC2)C(=O)NC1=S ZINC000034210481 1352388561 /nfs/dbraw/zinc/38/85/61/1352388561.db2.gz GRIYSBQJJCIHRE-ACCUITESSA-N 0 1 344.440 2.457 50 10 EECAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNN1CCCCC1 ZINC000033930101 296312317 /nfs/dbraw/zinc/31/23/17/296312317.db2.gz FRBSCEFIRZGSDK-ZHACJKMWSA-N 0 1 348.403 2.288 50 10 EECAMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1 ZINC000100402616 284865834 /nfs/dbraw/zinc/86/58/34/284865834.db2.gz RRKQGAUZSZJACE-WQLSENKSSA-N 0 1 331.784 2.499 50 10 EECAMN COc1c2c(cc3c1[C@@H](c1ccc(O)cc1O)[N@@H+](C)CC3)OCO2 ZINC000000526567 277365618 /nfs/dbraw/zinc/36/56/18/277365618.db2.gz ZINQKEBNSHWKFP-MRXNPFEDSA-N 0 1 329.352 2.412 50 10 biogenic EECAMN O=C1NC(=O)C(=Cc2ccccc2OCc2ccccc2F)C(=O)N1 ZINC000002850089 462605041 /nfs/dbraw/zinc/60/50/41/462605041.db2.gz YUDBYKOLOSODGY-UHFFFAOYSA-N 0 1 340.310 2.154 50 10 EECAMN O=C1OC[C@H]2CN(C3CCN(c4ccc5c(c4)CCC5)CC3)CCN12 ZINC001506407452 1114598352 /nfs/dbraw/zinc/59/83/52/1114598352.db2.gz WAZGUAOEXTUWKT-LJQANCHMSA-N 0 1 341.455 2.281 50 10 EECAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000331689 201461426 /nfs/dbraw/zinc/46/14/26/201461426.db2.gz OEWOTYTVUXBDPL-AWNIVKPZSA-N 0 1 325.324 2.003 50 10 EECAMN CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1Cl ZINC000015013035 276367683 /nfs/dbraw/zinc/36/76/83/276367683.db2.gz JUUZWTHRHMQKCL-XBXARRHUSA-N 0 1 343.166 2.484 50 10 EECAMN C/C=C/COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004044814 462626164 /nfs/dbraw/zinc/62/61/64/462626164.db2.gz KPKYTNLSBLXVJL-JFDDCEBESA-N 0 1 329.400 2.500 50 10 EECAMN COc1ccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)cc1 ZINC000015680552 462960111 /nfs/dbraw/zinc/96/01/11/462960111.db2.gz ZERUQZFJHUEMEL-UHFFFAOYSA-N 0 1 326.400 2.258 50 10 EECAMN CCCCCCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000019595368 202014915 /nfs/dbraw/zinc/01/49/15/202014915.db2.gz QFUXDZHHEVMAFP-QINSGFPZSA-N 0 1 329.400 2.319 50 10 EECAMN CN1CCN(c2ccc(CNC(=O)COc3ccccc3)cc2)CC1 ZINC000049740644 462976054 /nfs/dbraw/zinc/97/60/54/462976054.db2.gz POWLILFGCGNQRN-UHFFFAOYSA-N 0 1 339.439 2.134 50 10 EECAMN 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