smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408529186 532967929 /nfs/dbraw/zinc/96/79/29/532967929.db2.gz CJNGALBWKQHXSO-GFCCVEGCSA-N 0 2 385.351 2.444 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cc(OC)ccc3OC)C2=O)c1 ZINC000408529134 533574753 /nfs/dbraw/zinc/57/47/53/533574753.db2.gz CCXTZFFYQIQDJA-OAHLLOKOSA-N 0 2 397.387 2.314 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538156 533575038 /nfs/dbraw/zinc/57/50/38/533575038.db2.gz YWRWPVQYOOXPFE-YQODDJSKSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408535777 534268235 /nfs/dbraw/zinc/26/82/35/534268235.db2.gz OSUGIVUYCZMQOP-MRXNPFEDSA-N 0 2 395.371 2.083 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408536331 534291485 /nfs/dbraw/zinc/29/14/85/534291485.db2.gz QXXSOLNDQGVGPA-GFCCVEGCSA-N 0 2 383.335 2.214 40 30 GEEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1 ZINC000408535677 534785257 /nfs/dbraw/zinc/78/52/57/534785257.db2.gz OKOCDDPHONLKMZ-ZDUSSCGKSA-N 0 2 387.193 2.446 40 30 GEEBLN Cc1ccccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000006302734 570669344 /nfs/dbraw/zinc/66/93/44/570669344.db2.gz WDOUMTLOGDROLJ-HMMYKYKNSA-N 0 2 382.405 2.161 40 30 GEEBLN C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-] ZINC000005677736 570735426 /nfs/dbraw/zinc/73/54/26/570735426.db2.gz PCUWLUHNCMDTPV-IDCNUPLLSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005677736 570735428 /nfs/dbraw/zinc/73/54/28/570735428.db2.gz PCUWLUHNCMDTPV-IDCNUPLLSA-N 0 2 377.418 2.009 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528018 533997033 /nfs/dbraw/zinc/99/70/33/533997033.db2.gz APEAEHYMFNREFQ-YQODDJSKSA-N 0 2 381.388 2.174 40 30 GEEBLN Cc1ccc(N2C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C(=O)NC2=S)cc1 ZINC000408752664 231111448 /nfs/dbraw/zinc/11/14/48/231111448.db2.gz JDHJDHAKDDZSEY-ATDWHHCWSA-N 0 2 398.400 2.375 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000408536115 533995620 /nfs/dbraw/zinc/99/56/20/533995620.db2.gz PUCUENICWTWJNE-KRWDZBQOSA-N 0 2 380.404 2.363 40 30 GEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000408533519 534130359 /nfs/dbraw/zinc/13/03/59/534130359.db2.gz JZMXCBRKDWYERY-ZDUSSCGKSA-N 0 2 382.332 2.205 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537039 534269133 /nfs/dbraw/zinc/26/91/33/534269133.db2.gz UKNKTORGDIPKLN-CYBMUJFWSA-N 0 2 383.335 2.214 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408538279 534291492 /nfs/dbraw/zinc/29/14/92/534291492.db2.gz ZWOCGBPDSBCNLQ-CQSZACIVSA-N 0 2 379.372 2.383 40 30 GEEBLN CN(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961569 522249802 /nfs/dbraw/zinc/24/98/02/522249802.db2.gz CTWLNNYAAKOPQH-HZPDHXFCSA-N 0 2 392.463 2.050 40 30 GEEBLN CNc1nc(N=NCc2cc(Br)cc([N+](=O)[O-])c2O)ncc1F ZINC000015018817 522685295 /nfs/dbraw/zinc/68/52/95/522685295.db2.gz ZEYSBYHJZOGKSG-INGKJJEOSA-N 0 2 385.153 2.480 40 30 GEEBLN COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N\O)NC(C)=C1c1ccc(OC)cc1 ZINC000033690994 522890399 /nfs/dbraw/zinc/89/03/99/522890399.db2.gz DGYCSARTWBIFKR-CWGWECIMSA-N 0 2 388.420 2.281 40 30 GEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000408804773 527092499 /nfs/dbraw/zinc/09/24/99/527092499.db2.gz BHZRCEVGNJYCNS-GZTJUZNOSA-N 0 2 391.339 2.273 40 30 GEEBLN N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CCCO3)cs2)n1 ZINC000585294968 570274969 /nfs/dbraw/zinc/27/49/69/570274969.db2.gz WSIDJEPXEKSPDE-AWEZNQCLSA-N 0 2 385.453 2.115 40 30 GEEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCC(N)=O)cc3)SC2=N)s1 ZINC000135984889 570494013 /nfs/dbraw/zinc/49/40/13/570494013.db2.gz NNAOGZZOXVXOEC-UXKRBCRTSA-N 0 2 388.474 2.382 40 30 GEEBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC#N ZINC000032192938 570509897 /nfs/dbraw/zinc/50/98/97/570509897.db2.gz PLJJMXSSKZSDLL-GDNBJRDFSA-N 0 2 395.346 2.403 40 30 GEEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408937176 570687253 /nfs/dbraw/zinc/68/72/53/570687253.db2.gz MVYOEYFRGVMVDH-AQTBWJFISA-N 0 2 376.368 2.374 40 30 GEEBLN Nn1c(NN=Cc2c(O)c(Br)cc3ccccc32)n[nH]c1=S ZINC000006942288 206220122 /nfs/dbraw/zinc/22/01/22/206220122.db2.gz RHIHUKZRUQFNDO-OMCISZLKSA-N 0 2 379.243 2.348 40 30 GEEBLN NN1C(=S)N=NC1NN=Cc1c(O)c(Br)cc2ccccc21 ZINC000006942288 206220126 /nfs/dbraw/zinc/22/01/26/206220126.db2.gz RHIHUKZRUQFNDO-OMCISZLKSA-N 0 2 379.243 2.348 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408538278 534291357 /nfs/dbraw/zinc/29/13/57/534291357.db2.gz ZWOCGBPDSBCNLQ-AWEZNQCLSA-N 0 2 379.372 2.383 40 30 GEEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1 ZINC000408564399 527116127 /nfs/dbraw/zinc/11/61/27/527116127.db2.gz CNMZZUQLURLOAM-LRQRDZAKSA-N 0 2 377.400 2.221 40 30 GEEBLN N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CCCO3)cs2)n1 ZINC000585294970 570274986 /nfs/dbraw/zinc/27/49/86/570274986.db2.gz WSIDJEPXEKSPDE-CQSZACIVSA-N 0 2 385.453 2.115 40 30 GEEBLN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006283774 570669081 /nfs/dbraw/zinc/66/90/81/570669081.db2.gz KSGPLLLZNVTYBP-HMMYKYKNSA-N 0 2 382.405 2.161 40 30 GEEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccccc1 ZINC000016737615 570932058 /nfs/dbraw/zinc/93/20/58/570932058.db2.gz AZYAGVZWMNZQMS-OAHLLOKOSA-N 0 2 378.413 2.203 40 30 GEEBLN O=C(C[C@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccccc1 ZINC000016737615 570932062 /nfs/dbraw/zinc/93/20/62/570932062.db2.gz AZYAGVZWMNZQMS-OAHLLOKOSA-N 0 2 378.413 2.203 40 30 GEEBLN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000408741319 231110814 /nfs/dbraw/zinc/11/08/14/231110814.db2.gz PBUNVILRJIYEBU-KBSHCFNASA-N 0 2 384.373 2.067 40 30 GEEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535938 532967008 /nfs/dbraw/zinc/96/70/08/532967008.db2.gz PDTFZBUGXVWTMI-CYBMUJFWSA-N 0 2 397.387 2.314 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000408532638 533574942 /nfs/dbraw/zinc/57/49/42/533574942.db2.gz ISGDPBTVUQSZDV-HNNXBMFYSA-N 0 2 382.332 2.205 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cc(OC)ccc3OC)C2=O)c1 ZINC000408529128 533575059 /nfs/dbraw/zinc/57/50/59/533575059.db2.gz CCXTZFFYQIQDJA-HNNXBMFYSA-N 0 2 397.387 2.314 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408536546 534269046 /nfs/dbraw/zinc/26/90/46/534269046.db2.gz RWVBDXVQMQXHDU-INIZCTEOSA-N 0 2 395.371 2.083 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537041 534269120 /nfs/dbraw/zinc/26/91/20/534269120.db2.gz UKNKTORGDIPKLN-ZDUSSCGKSA-N 0 2 383.335 2.214 40 30 GEEBLN CC[C@@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671593 521899987 /nfs/dbraw/zinc/89/99/87/521899987.db2.gz NNDHGJAZLRHBCN-NOZJJQNGSA-N 0 2 380.426 2.318 40 30 GEEBLN CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671593 521900013 /nfs/dbraw/zinc/90/00/13/521900013.db2.gz NNDHGJAZLRHBCN-NOZJJQNGSA-N 0 2 380.426 2.318 40 30 GEEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408529189 532967346 /nfs/dbraw/zinc/96/73/46/532967346.db2.gz CJNGALBWKQHXSO-LBPRGKRZSA-N 0 2 385.351 2.444 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)c1 ZINC000408537247 533574920 /nfs/dbraw/zinc/57/49/20/533574920.db2.gz UTYIHGHQWOLXQB-KRWDZBQOSA-N 0 2 380.404 2.363 40 30 GEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N(C)C)cc2)C1=O ZINC000408535737 534130414 /nfs/dbraw/zinc/13/04/14/534130414.db2.gz OPJSKRFUXDICFM-HNNXBMFYSA-N 0 2 380.404 2.363 40 30 GEEBLN CC[C@@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671589 521900277 /nfs/dbraw/zinc/90/02/77/521900277.db2.gz NNDHGJAZLRHBCN-RNCFNFMXSA-N 0 2 380.426 2.318 40 30 GEEBLN CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671589 521900290 /nfs/dbraw/zinc/90/02/90/521900290.db2.gz NNDHGJAZLRHBCN-RNCFNFMXSA-N 0 2 380.426 2.318 40 30 GEEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408944345 527124619 /nfs/dbraw/zinc/12/46/19/527124619.db2.gz UKONCODWVBHGPB-FOWTUZBSSA-N 0 2 391.339 2.273 40 30 GEEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC#N ZINC000006627912 570747626 /nfs/dbraw/zinc/74/76/26/570747626.db2.gz YMJCFRMQCZSIRF-RVDMUPIBSA-N 0 2 377.356 2.264 40 30 GEEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1 ZINC000585293507 570262562 /nfs/dbraw/zinc/26/25/62/570262562.db2.gz IHJONMUDATYLKR-ZDUSSCGKSA-N 0 2 399.480 2.157 40 30 GEEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000006261674 571044933 /nfs/dbraw/zinc/04/49/33/571044933.db2.gz WIISLKCSRVBEPY-ATVHPVEESA-N 0 2 391.339 2.273 40 30 GEEBLN Cc1cc(S(=O)(=O)N/C(NN)=[NH+]/CCc2ccccc2)c([S-])cc1Cl ZINC000006484373 204179979 /nfs/dbraw/zinc/17/99/79/204179979.db2.gz QGPJRVDEFUJWQV-UHFFFAOYSA-N 0 2 398.941 2.277 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528008 533997599 /nfs/dbraw/zinc/99/75/99/533997599.db2.gz APEAEHYMFNREFQ-GKXUUXLPSA-N 0 2 381.388 2.174 40 30 GEEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408804879 527091786 /nfs/dbraw/zinc/09/17/86/527091786.db2.gz ZUUVKWNSSBCYRM-GZTJUZNOSA-N 0 2 392.367 2.079 40 30 GEEBLN CCOC(=O)c1cc(C#N)c(SCS(=O)(=O)c2ccc(C)cc2)[nH]c1=O ZINC000016687746 570494819 /nfs/dbraw/zinc/49/48/19/570494819.db2.gz FKOPFLDLXAZCEH-UHFFFAOYSA-N 0 2 392.458 2.255 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538152 533574926 /nfs/dbraw/zinc/57/49/26/533574926.db2.gz YWRWPVQYOOXPFE-GKXUUXLPSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408536332 534291518 /nfs/dbraw/zinc/29/15/18/534291518.db2.gz QXXSOLNDQGVGPA-LBPRGKRZSA-N 0 2 383.335 2.214 40 30 GEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408809513 527092885 /nfs/dbraw/zinc/09/28/85/527092885.db2.gz HIMWAJMWFZPYPK-FOWTUZBSSA-N 0 2 376.368 2.374 40 30 GEEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408812455 527125095 /nfs/dbraw/zinc/12/50/95/527125095.db2.gz WPEWZPQQYJTDIN-LFIBNONCSA-N 0 2 391.339 2.273 40 30 GEEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1 ZINC000224267658 570389767 /nfs/dbraw/zinc/38/97/67/570389767.db2.gz ATEGVLNQNIHTKN-UHFFFAOYSA-N 0 2 391.521 2.021 40 30 GEEBLN C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 ZINC000020503945 291112318 /nfs/dbraw/zinc/11/23/18/291112318.db2.gz ADNSLTKJIBQBGF-BBTUJRGHSA-N 0 2 399.608 2.314 40 30 biogenic,in-vitro GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408527852 534291453 /nfs/dbraw/zinc/29/14/53/534291453.db2.gz ADOJSPOZQMNXNV-OAHLLOKOSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408534126 534291594 /nfs/dbraw/zinc/29/15/94/534291594.db2.gz LKAPVJNTNYVVDU-HNNXBMFYSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408535389 534269164 /nfs/dbraw/zinc/26/91/64/534269164.db2.gz NXDJJXMFMLQSBZ-INIZCTEOSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408530979 534291609 /nfs/dbraw/zinc/29/16/09/534291609.db2.gz GCTKIGRYRVXOPD-HNNXBMFYSA-N 0 2 395.371 2.083 40 30 GEEBLN CN(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961581 522247547 /nfs/dbraw/zinc/24/75/47/522247547.db2.gz CTWLNNYAAKOPQH-HOTGVXAUSA-N 0 2 392.463 2.050 40 30 GEEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408802100 527124661 /nfs/dbraw/zinc/12/46/61/527124661.db2.gz CYRVAVUBOQHAEF-GHRIWEEISA-N 0 2 376.368 2.374 40 30 GEEBLN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000006281738 570361038 /nfs/dbraw/zinc/36/10/38/570361038.db2.gz CXARCILXNZHVLK-LTGZKZEYSA-N 0 2 396.432 2.470 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-] ZINC000005677155 570735219 /nfs/dbraw/zinc/73/52/19/570735219.db2.gz PCUWLUHNCMDTPV-BURFUSLBSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005677155 570735223 /nfs/dbraw/zinc/73/52/23/570735223.db2.gz PCUWLUHNCMDTPV-BURFUSLBSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005677732 570735259 /nfs/dbraw/zinc/73/52/59/570735259.db2.gz PCUWLUHNCMDTPV-AHCXZYCDSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005677732 570735261 /nfs/dbraw/zinc/73/52/61/570735261.db2.gz PCUWLUHNCMDTPV-AHCXZYCDSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-] ZINC000005677153 570735439 /nfs/dbraw/zinc/73/54/39/570735439.db2.gz PCUWLUHNCMDTPV-JOCBIADPSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000005677153 570735442 /nfs/dbraw/zinc/73/54/42/570735442.db2.gz PCUWLUHNCMDTPV-JOCBIADPSA-N 0 2 377.418 2.009 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)cc1 ZINC000408536116 533997331 /nfs/dbraw/zinc/99/73/31/533997331.db2.gz PUCUENICWTWJNE-QGZVFWFLSA-N 0 2 380.404 2.363 40 30 GEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N(C)C)cc2)C1=O ZINC000408535739 534129646 /nfs/dbraw/zinc/12/96/46/534129646.db2.gz OPJSKRFUXDICFM-OAHLLOKOSA-N 0 2 380.404 2.363 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408537518 534268875 /nfs/dbraw/zinc/26/88/75/534268875.db2.gz VVWLPSXYSHSCSW-HNNXBMFYSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408530983 534291327 /nfs/dbraw/zinc/29/13/27/534291327.db2.gz GCTKIGRYRVXOPD-OAHLLOKOSA-N 0 2 395.371 2.083 40 30 GEEBLN Cc1ccc(C)c(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1 ZINC000004719061 570859262 /nfs/dbraw/zinc/85/92/62/570859262.db2.gz TWRMHAHPWAMSJN-LTGZKZEYSA-N 0 2 396.432 2.470 40 30 GEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408534382 533983090 /nfs/dbraw/zinc/98/30/90/533983090.db2.gz LSGMLSIAWMTOFZ-OMBDHMDGSA-N 0 2 381.388 2.174 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(OC)ccc3OC)C2=O)cc1 ZINC000408535600 533995676 /nfs/dbraw/zinc/99/56/76/533995676.db2.gz OFYYYNKKGHPICP-HNNXBMFYSA-N 0 2 397.387 2.314 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408535391 534269105 /nfs/dbraw/zinc/26/91/05/534269105.db2.gz NXDJJXMFMLQSBZ-MRXNPFEDSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O ZINC000408534059 534291427 /nfs/dbraw/zinc/29/14/27/534291427.db2.gz KZRKWGGGGKZACF-HNNXBMFYSA-N 0 2 395.371 2.083 40 30 GEEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N ZINC000408910132 533472730 /nfs/dbraw/zinc/47/27/30/533472730.db2.gz JFQDCLPMGKIHHP-OQLLNIDSSA-N 0 2 395.346 2.403 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528014 533995514 /nfs/dbraw/zinc/99/55/14/533995514.db2.gz APEAEHYMFNREFQ-IXGURIBZSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408536547 534268745 /nfs/dbraw/zinc/26/87/45/534268745.db2.gz RWVBDXVQMQXHDU-MRXNPFEDSA-N 0 2 395.371 2.083 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O ZINC000408534060 534291529 /nfs/dbraw/zinc/29/15/29/534291529.db2.gz KZRKWGGGGKZACF-OAHLLOKOSA-N 0 2 395.371 2.083 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408537519 534268908 /nfs/dbraw/zinc/26/89/08/534268908.db2.gz VVWLPSXYSHSCSW-OAHLLOKOSA-N 0 2 379.372 2.383 40 30 GEEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1 ZINC000585293506 570262552 /nfs/dbraw/zinc/26/25/52/570262552.db2.gz IHJONMUDATYLKR-CYBMUJFWSA-N 0 2 399.480 2.157 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N(C)C)cc3)C2=O)c1 ZINC000408537248 533574552 /nfs/dbraw/zinc/57/45/52/533574552.db2.gz UTYIHGHQWOLXQB-QGZVFWFLSA-N 0 2 380.404 2.363 40 30 GEEBLN O=C(CC1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccccc1 ZINC000016737613 570932203 /nfs/dbraw/zinc/93/22/03/570932203.db2.gz AZYAGVZWMNZQMS-HNNXBMFYSA-N 0 2 378.413 2.203 40 30 GEEBLN O=C(C[C@@H]1SC(=NN=C2C(=O)Nc3ccccc32)NC1=O)c1ccccc1 ZINC000016737613 570932207 /nfs/dbraw/zinc/93/22/07/570932207.db2.gz AZYAGVZWMNZQMS-HNNXBMFYSA-N 0 2 378.413 2.203 40 30 GEEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408535939 532967142 /nfs/dbraw/zinc/96/71/42/532967142.db2.gz PDTFZBUGXVWTMI-ZDUSSCGKSA-N 0 2 397.387 2.314 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000408532640 533575142 /nfs/dbraw/zinc/57/51/42/533575142.db2.gz ISGDPBTVUQSZDV-OAHLLOKOSA-N 0 2 382.332 2.205 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538155 533575233 /nfs/dbraw/zinc/57/52/33/533575233.db2.gz YWRWPVQYOOXPFE-SVZNOHIVSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408534128 534291351 /nfs/dbraw/zinc/29/13/51/534291351.db2.gz LKAPVJNTNYVVDU-OAHLLOKOSA-N 0 2 379.372 2.383 40 30 GEEBLN Cc1ccc(N2C(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C(=O)NC2=S)cc1 ZINC000408752669 231111815 /nfs/dbraw/zinc/11/18/15/231111815.db2.gz JDHJDHAKDDZSEY-JFPGXGMNSA-N 0 2 398.400 2.375 40 30 GEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408534383 533984127 /nfs/dbraw/zinc/98/41/27/533984127.db2.gz LSGMLSIAWMTOFZ-STCDJXRXSA-N 0 2 381.388 2.174 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(OC)ccc3OC)C2=O)cc1 ZINC000408535602 533996769 /nfs/dbraw/zinc/99/67/69/533996769.db2.gz OFYYYNKKGHPICP-OAHLLOKOSA-N 0 2 397.387 2.314 40 30 GEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000408533518 534130789 /nfs/dbraw/zinc/13/07/89/534130789.db2.gz JZMXCBRKDWYERY-CYBMUJFWSA-N 0 2 382.332 2.205 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408537464 534269020 /nfs/dbraw/zinc/26/90/20/534269020.db2.gz VPVKKENVAXRWEU-INIZCTEOSA-N 0 2 379.372 2.383 40 30 GEEBLN CN(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000019961573 522248584 /nfs/dbraw/zinc/24/85/84/522248584.db2.gz CTWLNNYAAKOPQH-CVEARBPZSA-N 0 2 392.463 2.050 40 30 GEEBLN CN(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000019961577 522251439 /nfs/dbraw/zinc/25/14/39/522251439.db2.gz CTWLNNYAAKOPQH-JKSUJKDBSA-N 0 2 392.463 2.050 40 30 GEEBLN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000409078835 528618976 /nfs/dbraw/zinc/61/89/76/528618976.db2.gz DIVWPEDQMCZTNT-WQLSENKSSA-N 0 2 392.389 2.258 40 30 GEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)c1 ZINC000408538153 533574649 /nfs/dbraw/zinc/57/46/49/533574649.db2.gz YWRWPVQYOOXPFE-IXGURIBZSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408537567 534291633 /nfs/dbraw/zinc/29/16/33/534291633.db2.gz WHQHFCBJRUQORO-ZDUSSCGKSA-N 0 2 395.371 2.083 40 30 GEEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccnc1 ZINC000408535676 534785082 /nfs/dbraw/zinc/78/50/82/534785082.db2.gz OKOCDDPHONLKMZ-CYBMUJFWSA-N 0 2 387.193 2.446 40 30 GEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408801106 527092489 /nfs/dbraw/zinc/09/24/89/527092489.db2.gz SYDAVURNTAPEHB-QGOAFFKASA-N 0 2 376.368 2.374 40 30 GEEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OC)c1OC ZINC000409390693 527228904 /nfs/dbraw/zinc/22/89/04/527228904.db2.gz GPZSQQRVSXGVKB-LFIBNONCSA-N 0 2 393.399 2.494 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-] ZINC000016605622 230896538 /nfs/dbraw/zinc/89/65/38/230896538.db2.gz PCUWLUHNCMDTPV-UOVPBQLFSA-N 0 2 377.418 2.009 40 30 GEEBLN C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)CC2[N+](=O)[O-] ZINC000016605622 230896541 /nfs/dbraw/zinc/89/65/41/230896541.db2.gz PCUWLUHNCMDTPV-UOVPBQLFSA-N 0 2 377.418 2.009 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC#N)C2=O)cc1 ZINC000006843793 212069611 /nfs/dbraw/zinc/06/96/11/212069611.db2.gz YTCRRQIXKFDPPX-VBKFSLOCSA-N 0 2 377.356 2.264 40 30 GEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3OC)C2=O)cc1 ZINC000408528016 533995854 /nfs/dbraw/zinc/99/58/54/533995854.db2.gz APEAEHYMFNREFQ-SVZNOHIVSA-N 0 2 381.388 2.174 40 30 GEEBLN C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1 ZINC000408564401 527116281 /nfs/dbraw/zinc/11/62/81/527116281.db2.gz CNMZZUQLURLOAM-SCWSEQNSSA-N 0 2 377.400 2.221 40 30 GEEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1 ZINC000408564400 527116375 /nfs/dbraw/zinc/11/63/75/527116375.db2.gz CNMZZUQLURLOAM-NBHGPNQESA-N 0 2 377.400 2.221 40 30 GEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000005006488 209139761 /nfs/dbraw/zinc/13/97/61/209139761.db2.gz DMZVKBJAWAEGHL-LFIBNONCSA-N 0 2 392.367 2.079 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408537465 534267879 /nfs/dbraw/zinc/26/78/79/534267879.db2.gz VPVKKENVAXRWEU-MRXNPFEDSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408531908 534268839 /nfs/dbraw/zinc/26/88/39/534268839.db2.gz HMEDDSSIKNCTGF-CQSZACIVSA-N 0 2 395.371 2.083 40 30 GEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408534379 533984016 /nfs/dbraw/zinc/98/40/16/533984016.db2.gz LSGMLSIAWMTOFZ-HKMXWPIPSA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408537566 534291470 /nfs/dbraw/zinc/29/14/70/534291470.db2.gz WHQHFCBJRUQORO-CYBMUJFWSA-N 0 2 395.371 2.083 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408535775 534269012 /nfs/dbraw/zinc/26/90/12/534269012.db2.gz OSUGIVUYCZMQOP-INIZCTEOSA-N 0 2 395.371 2.083 40 30 GEEBLN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1O ZINC000408741318 231110558 /nfs/dbraw/zinc/11/05/58/231110558.db2.gz PBUNVILRJIYEBU-BEAUZRKQSA-N 0 2 384.373 2.067 40 30 GEEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OC)c1O ZINC000409394295 527229420 /nfs/dbraw/zinc/22/94/20/527229420.db2.gz YEYVDQYEUKLOIV-XNTDXEJSSA-N 0 2 379.372 2.191 40 30 GEEBLN O=C(COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1)N1CCOCC1 ZINC000059520283 230946077 /nfs/dbraw/zinc/94/60/77/230946077.db2.gz XVLKBEOYJNIBLU-NDENLUEZSA-N 0 2 385.376 2.289 40 30 GEEBLN COc1cc(C=NNc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccc(F)cc1 ZINC000006210947 521997050 /nfs/dbraw/zinc/99/70/50/521997050.db2.gz RVRAQXLGOLKFIJ-UFFVCSGVSA-N 0 2 397.366 2.286 40 30 GEEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408802328 527091408 /nfs/dbraw/zinc/09/14/08/527091408.db2.gz ZDGKIKYPXPZKBA-SFQUDFHCSA-N 0 2 376.368 2.374 40 30 GEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408956455 527093000 /nfs/dbraw/zinc/09/30/00/527093000.db2.gz WWSAGMXPQSEENP-MHWRWJLKSA-N 0 2 390.351 2.094 40 30 GEEBLN C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1 ZINC000408564398 527116061 /nfs/dbraw/zinc/11/60/61/527116061.db2.gz CNMZZUQLURLOAM-LDQXTDLNSA-N 0 2 377.400 2.221 40 30 GEEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408527843 534291645 /nfs/dbraw/zinc/29/16/45/534291645.db2.gz ADOJSPOZQMNXNV-HNNXBMFYSA-N 0 2 379.372 2.383 40 30 GEEBLN COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N\O)NC(C)=C1c1ccc(OC)cc1 ZINC000033690995 522891015 /nfs/dbraw/zinc/89/10/15/522891015.db2.gz DGYCSARTWBIFKR-ZWAQGKOVSA-N 0 2 388.420 2.281 40 30 GEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408534381 533983544 /nfs/dbraw/zinc/98/35/44/533983544.db2.gz LSGMLSIAWMTOFZ-LQFJMUIISA-N 0 2 381.388 2.174 40 30 GEEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408531906 534269067 /nfs/dbraw/zinc/26/90/67/534269067.db2.gz HMEDDSSIKNCTGF-AWEZNQCLSA-N 0 2 395.371 2.083 40 30 GEEBLN