smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cc(N3CCOCC3)cc[nH+]2)C1=O ZINC000023994692 525828543 /nfs/dbraw/zinc/82/85/43/525828543.db2.gz AOBXKIXMBXYIMC-QFIPXVFZSA-N 0 2 423.473 2.081 50 30 HEEALN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(N3CCOCC3)ccn2)C1=O ZINC000023994692 525828551 /nfs/dbraw/zinc/82/85/51/525828551.db2.gz AOBXKIXMBXYIMC-QFIPXVFZSA-N 0 2 423.473 2.081 50 30 HEEALN O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000017181000 558825088 /nfs/dbraw/zinc/82/50/88/558825088.db2.gz RYFDVUANILCDLL-OQLLNIDSSA-N 0 2 419.440 2.390 50 30 HEEALN O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c(O)c(Br)c1O ZINC000009083047 571219614 /nfs/dbraw/zinc/21/96/14/571219614.db2.gz VYXNJRLHUCAYRH-JLZUIIAYSA-N 0 2 422.058 2.119 50 30 HEEALN COc1ccc(C=NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c(OC)c1OC ZINC000013730074 558586103 /nfs/dbraw/zinc/58/61/03/558586103.db2.gz NDZFXJVHTRZPJA-AUEPDCJTSA-N 0 2 407.430 2.135 50 30 HEEALN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCC(C)C)NC2=O)cc1OC ZINC000007140946 560634970 /nfs/dbraw/zinc/63/49/70/560634970.db2.gz IFBKFALOOUMOSG-QGZVFWFLSA-N 0 2 407.536 2.386 50 30 HEEALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)cc1 ZINC000006405510 569047045 /nfs/dbraw/zinc/04/70/45/569047045.db2.gz JLUWQNWWUGYXTP-LFIBNONCSA-N 0 2 407.382 2.273 50 30 HEEALN Cc1c(NN=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017056559 569272722 /nfs/dbraw/zinc/27/27/22/569272722.db2.gz CWCKGKCVPOGAFR-JJIBRWJFSA-N 0 2 418.413 2.376 50 30 HEEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000012378007 569400747 /nfs/dbraw/zinc/40/07/47/569400747.db2.gz LLGZSDUTIQJCBJ-PZUDMAOCSA-N 0 2 414.443 2.407 50 30 HEEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000012378007 569400749 /nfs/dbraw/zinc/40/07/49/569400749.db2.gz LLGZSDUTIQJCBJ-PZUDMAOCSA-N 0 2 414.443 2.407 50 30 HEEALN CCOC(=O)c1[nH]cnc1N=C1SC(CC(=O)OC)C(=O)N1Cc1ccccc1 ZINC000016956723 559087207 /nfs/dbraw/zinc/08/72/07/559087207.db2.gz UISBPEQHNCMOHH-XJGUCPAXSA-N 0 2 416.459 2.281 50 30 HEEALN C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cc(N3CCOCC3)cc[nH+]2)C1=O ZINC000023994694 525242578 /nfs/dbraw/zinc/24/25/78/525242578.db2.gz AOBXKIXMBXYIMC-JOCHJYFZSA-N 0 2 423.473 2.081 50 30 HEEALN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(N3CCOCC3)ccn2)C1=O ZINC000023994694 525242586 /nfs/dbraw/zinc/24/25/86/525242586.db2.gz AOBXKIXMBXYIMC-JOCHJYFZSA-N 0 2 423.473 2.081 50 30 HEEALN Cc1csc(C(C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1 ZINC000022887273 526402602 /nfs/dbraw/zinc/40/26/02/526402602.db2.gz GLGPWNJRRVGBIY-ZDUSSCGKSA-N 0 2 404.521 2.183 50 30 HEEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1 ZINC000022887273 526402622 /nfs/dbraw/zinc/40/26/22/526402622.db2.gz GLGPWNJRRVGBIY-ZDUSSCGKSA-N 0 2 404.521 2.183 50 30 HEEALN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000020568848 520795482 /nfs/dbraw/zinc/79/54/82/520795482.db2.gz JQNSLMGSALATBU-IBGZPJMESA-N 0 2 413.430 2.127 50 30 HEEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000015746810 558751645 /nfs/dbraw/zinc/75/16/45/558751645.db2.gz LKJJUICYWPBMQU-PPAWOMOGSA-N 0 2 416.434 2.490 50 30 HEEALN COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000015746810 558751648 /nfs/dbraw/zinc/75/16/48/558751648.db2.gz LKJJUICYWPBMQU-PPAWOMOGSA-N 0 2 416.434 2.490 50 30 HEEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)nc3)cc2[nH]c1=S ZINC000023055508 558994726 /nfs/dbraw/zinc/99/47/26/558994726.db2.gz BTRFVYNUNKXOAW-UHFFFAOYSA-N 0 2 405.443 2.473 50 30 HEEALN Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1C#N ZINC000011906464 559266714 /nfs/dbraw/zinc/26/67/14/559266714.db2.gz IUXNOTGNTFAYJM-UHFFFAOYSA-N 0 2 419.484 2.042 50 30 HEEALN O=S(=O)(N=C1CCCN1)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000012508003 568839662 /nfs/dbraw/zinc/83/96/62/568839662.db2.gz CONQUSLVUDFYQJ-UHFFFAOYSA-N 0 2 415.443 2.236 50 30 HEEALN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 ZINC000004819507 568964388 /nfs/dbraw/zinc/96/43/88/568964388.db2.gz JXQTVCLYIUPSHH-AQTBWJFISA-N 0 2 404.378 2.152 50 30 HEEALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738599 557589788 /nfs/dbraw/zinc/58/97/88/557589788.db2.gz MAFNHYPXAMRZAW-ORWNMUSCSA-N 0 2 409.398 2.473 50 30 HEEALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)ncn1 ZINC000000945474 568754520 /nfs/dbraw/zinc/75/45/20/568754520.db2.gz QQOCWTCOJXUKSF-UHFFFAOYSA-N 0 2 409.427 2.410 50 30 HEEALN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738600 557589817 /nfs/dbraw/zinc/58/98/17/557589817.db2.gz MAFNHYPXAMRZAW-QQZPLFJDSA-N 0 2 409.398 2.473 50 30 HEEALN C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]Cc2ccco2)C(=O)[O-])c1 ZINC000005258975 560551118 /nfs/dbraw/zinc/55/11/18/560551118.db2.gz QZAFISZUDALCOO-MRXNPFEDSA-N 0 2 402.476 2.324 50 30 HEEALN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1 ZINC000012561102 568858543 /nfs/dbraw/zinc/85/85/43/568858543.db2.gz RPDYUBYWIGWREC-BETUJISGSA-N 0 2 412.475 2.072 50 30 HEEALN C=CCNC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000004622844 558884881 /nfs/dbraw/zinc/88/48/81/558884881.db2.gz GZLXKFCQMMBADQ-UHFFFAOYSA-N 0 2 418.494 2.041 50 30 HEEALN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1c(O)cc(C)oc1=O ZINC000101160178 560787217 /nfs/dbraw/zinc/78/72/17/560787217.db2.gz LFVBLIIJFRNELW-CXUHLZMHSA-N 0 2 401.238 2.119 50 30 HEEALN COc1cccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1 ZINC000102884667 560834134 /nfs/dbraw/zinc/83/41/34/560834134.db2.gz YMOYQKUDMKQERU-GROYHEBESA-N 0 2 403.456 2.187 50 30 HEEALN COc1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)nn1 ZINC000103550780 560843073 /nfs/dbraw/zinc/84/30/73/560843073.db2.gz APSFWAZKVPQVLD-BENRWUELSA-N 0 2 411.443 2.490 50 30 HEEALN O=C(N=C1C=CC(C(=O)N=c2[nH]c3ccccc3[nH]2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158263 568862946 /nfs/dbraw/zinc/86/29/46/568862946.db2.gz CEBVAKJXUKBLLK-CQSZACIVSA-N 0 2 413.459 2.208 50 30 HEEALN Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000003946849 568871529 /nfs/dbraw/zinc/87/15/29/568871529.db2.gz NKJOMANULUNTAU-LNKIKWGQSA-N 0 2 403.034 2.150 50 30 HEEALN COC(=O)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000004755706 557593729 /nfs/dbraw/zinc/59/37/29/557593729.db2.gz NDOPSDFFHKCNTE-SVZNOHIVSA-N 0 2 410.455 2.424 50 30 HEEALN COC(=O)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000004755706 557593732 /nfs/dbraw/zinc/59/37/32/557593732.db2.gz NDOPSDFFHKCNTE-SVZNOHIVSA-N 0 2 410.455 2.424 50 30 HEEALN O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C(C(F)(F)F)(C(F)(F)F)N1 ZINC000008445428 557790222 /nfs/dbraw/zinc/79/02/22/557790222.db2.gz LWXLHBOXVJLIFB-UHFFFAOYSA-N 0 2 412.221 2.120 50 30 HEEALN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)no1 ZINC000008618137 569390016 /nfs/dbraw/zinc/39/00/16/569390016.db2.gz DYSCIQKRKCBUFB-UHFFFAOYSA-N 0 2 418.456 2.456 50 30 HEEALN O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000033927866 527041037 /nfs/dbraw/zinc/04/10/37/527041037.db2.gz OUCVFBSTUSFGSA-NTEUORMPSA-N 0 2 405.413 2.249 50 30 HEEALN COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCC(C)C)NC2=O)cc1OC ZINC000007140945 560634989 /nfs/dbraw/zinc/63/49/89/560634989.db2.gz IFBKFALOOUMOSG-KRWDZBQOSA-N 0 2 407.536 2.386 50 30 HEEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000013801610 569000806 /nfs/dbraw/zinc/00/08/06/569000806.db2.gz ARFKSNCUNJTJQX-DHDCSXOGSA-N 0 2 420.377 2.102 50 30 HEEALN N#Cc1c(=O)[nH]c(SCc2nc(N)nc(N3CCCCC3)n2)nc1-c1ccccc1 ZINC000008649080 132331884 /nfs/dbraw/zinc/33/18/84/132331884.db2.gz KPIUOEFPSCLSLN-UHFFFAOYSA-N 0 2 420.502 2.358 50 30 HEEALN C=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]Cc2ccco2)C(=O)[O-])c1 ZINC000005258974 560551061 /nfs/dbraw/zinc/55/10/61/560551061.db2.gz QZAFISZUDALCOO-INIZCTEOSA-N 0 2 402.476 2.324 50 30 HEEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C3/c4ccccc4NC3=O)NC2=O)cc1 ZINC000006845404 569153552 /nfs/dbraw/zinc/15/35/52/569153552.db2.gz HSNYLNBRIAQKRC-HNNXBMFYSA-N 0 2 407.455 2.268 50 30 HEEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3/c4ccccc4NC3=O)NC2=O)cc1 ZINC000006845404 569153553 /nfs/dbraw/zinc/15/35/53/569153553.db2.gz HSNYLNBRIAQKRC-HNNXBMFYSA-N 0 2 407.455 2.268 50 30 HEEALN CN(CCN(C)/N=C/c1cc([N+](=O)[O-])ccc1O)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000002897286 557424357 /nfs/dbraw/zinc/42/43/57/557424357.db2.gz GVHMUQBQOFUZJN-AYKLPDECSA-N 0 2 416.394 2.146 50 30 HEEALN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc(F)cc2F)c1 ZINC000013041589 558507425 /nfs/dbraw/zinc/50/74/25/558507425.db2.gz XDQDYRPBEAFGRJ-UHFFFAOYSA-N 0 2 415.443 2.236 50 30 HEEALN O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000011990253 559209888 /nfs/dbraw/zinc/20/98/88/559209888.db2.gz JRANOZNGLATVLM-LZWSPWQCSA-N 0 2 406.059 2.414 50 30 HEEALN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1 ZINC000005650257 560636457 /nfs/dbraw/zinc/63/64/57/560636457.db2.gz OUWQODJRILCYGJ-CQSZACIVSA-N 0 2 411.418 2.098 50 30 HEEALN O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1 ZINC000005650257 560636460 /nfs/dbraw/zinc/63/64/60/560636460.db2.gz OUWQODJRILCYGJ-CQSZACIVSA-N 0 2 411.418 2.098 50 30 HEEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)nn1 ZINC000095346050 568599990 /nfs/dbraw/zinc/59/99/90/568599990.db2.gz CMZLGDPOKDGDBN-YBFXNURJSA-N 0 2 400.416 2.448 50 30 HEEALN O=C(N=C1C=CC(C(=O)N=c2[nH]c3ccccc3[nH]2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158262 568862953 /nfs/dbraw/zinc/86/29/53/568862953.db2.gz CEBVAKJXUKBLLK-AWEZNQCLSA-N 0 2 413.459 2.208 50 30 HEEALN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\C3CCCC3)NC2=O)cc1OC ZINC000021132085 523960549 /nfs/dbraw/zinc/96/05/49/523960549.db2.gz LWDWOZQZPPCCIE-QGZVFWFLSA-N 0 2 405.520 2.283 50 30 HEEALN CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)cc1 ZINC000328596357 569416130 /nfs/dbraw/zinc/41/61/30/569416130.db2.gz JDEKNYALZNWMAW-UHFFFAOYSA-N 0 2 410.459 2.347 50 30 HEEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C3/c4ccccc4NC3=O)NC2=O)cc1 ZINC000008664865 571099646 /nfs/dbraw/zinc/09/96/46/571099646.db2.gz HSNYLNBRIAQKRC-OAHLLOKOSA-N 0 2 407.455 2.268 50 30 HEEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3/c4ccccc4NC3=O)NC2=O)cc1 ZINC000008664865 571099651 /nfs/dbraw/zinc/09/96/51/571099651.db2.gz HSNYLNBRIAQKRC-OAHLLOKOSA-N 0 2 407.455 2.268 50 30 HEEALN CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)c2c1C ZINC000036185350 521619461 /nfs/dbraw/zinc/61/94/61/521619461.db2.gz DBPKGXZAZGPHOX-FBCYGCLPSA-N 0 2 402.388 2.439 50 30 HEEALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCC#N)cc3s2)cc1 ZINC000013734117 558587769 /nfs/dbraw/zinc/58/77/69/558587769.db2.gz KAUDZQKSIUMOID-UHFFFAOYSA-N 0 2 402.457 2.359 50 30 HEEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1OC ZINC000034766227 519008850 /nfs/dbraw/zinc/00/88/50/519008850.db2.gz USTKMXQHJKABEU-UHFFFAOYSA-N 0 2 421.457 2.462 50 30 HEEALN O=C1C(N=Nc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1 ZINC000252618411 559278459 /nfs/dbraw/zinc/27/84/59/559278459.db2.gz LGAUPFRHNGMZDU-UHFFFAOYSA-N 0 2 424.420 2.435 50 30 HEEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 ZINC000009323962 557837174 /nfs/dbraw/zinc/83/71/74/557837174.db2.gz RFHDSDRIWVFVKL-ANKPHQHTSA-N 0 2 412.358 2.214 50 30 HEEALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OCC#N)c3)C2=O)cc1 ZINC000005198050 559292121 /nfs/dbraw/zinc/29/21/21/559292121.db2.gz HDPYIVCBLDXQFZ-WJDWOHSUSA-N 0 2 407.382 2.273 50 30 HEEALN COc1cccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)c1 ZINC000102884669 560834106 /nfs/dbraw/zinc/83/41/06/560834106.db2.gz YMOYQKUDMKQERU-HVESIFNPSA-N 0 2 403.456 2.187 50 30 HEEALN CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1cc(OC)ccc1Cl ZINC000170617438 569248038 /nfs/dbraw/zinc/24/80/38/569248038.db2.gz UAHCHEOQAODOIZ-UHFFFAOYSA-N 0 2 412.855 2.436 50 30 HEEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000008914802 571150591 /nfs/dbraw/zinc/15/05/91/571150591.db2.gz ARFKSNCUNJTJQX-OQLLNIDSSA-N 0 2 420.377 2.307 50 30 HEEALN C#CCOc1c(Br)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000013943438 569001284 /nfs/dbraw/zinc/00/12/84/569001284.db2.gz ALVOQICOEFPSNE-SNAWJCMRSA-N 0 2 422.191 2.337 50 30 HEEALN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1 ZINC000006885923 569169536 /nfs/dbraw/zinc/16/95/36/569169536.db2.gz OUWQODJRILCYGJ-AWEZNQCLSA-N 0 2 411.418 2.098 50 30 HEEALN O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(F)cc1 ZINC000006885923 569169537 /nfs/dbraw/zinc/16/95/37/569169537.db2.gz OUWQODJRILCYGJ-AWEZNQCLSA-N 0 2 411.418 2.098 50 30 HEEALN Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1ncn(-c2ccc(C#N)cc2)n1 ZINC000089591340 569260889 /nfs/dbraw/zinc/26/08/89/569260889.db2.gz DCORWXOKLZOVJO-UHFFFAOYSA-N 0 2 422.470 2.375 50 30 HEEALN COC(=O)c1ccc(S(=O)(=O)Nc2ncn(-c3ccc(C#N)cc3)n2)cc1Cl ZINC000089406808 569059381 /nfs/dbraw/zinc/05/93/81/569059381.db2.gz QHLKKMUWKDVNRV-UHFFFAOYSA-N 0 2 417.834 2.380 50 30 HEEALN CCOC(=O)c1[nH]cnc1N=C1SC(CC(=O)OC)C(=O)N1Cc1ccccc1 ZINC000016956725 521600306 /nfs/dbraw/zinc/60/03/06/521600306.db2.gz UISBPEQHNCMOHH-AIZVWQMJSA-N 0 2 416.459 2.281 50 30 HEEALN CCCCNC(O)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000004701807 557583856 /nfs/dbraw/zinc/58/38/56/557583856.db2.gz STVGNZGIBGAQOT-UHFFFAOYSA-N 0 2 411.505 2.480 50 30 HEEALN COc1nccnc1NS(=O)(=O)c1ccc(NC=CC(=O)c2cccnc2)cc1 ZINC000005795969 557674934 /nfs/dbraw/zinc/67/49/34/557674934.db2.gz CGTKWXXWJNBCMD-CSKARUKUSA-N 0 2 411.443 2.490 50 30 HEEALN COc1cc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O ZINC000009244218 571241178 /nfs/dbraw/zinc/24/11/78/571241178.db2.gz ZMPKMTSERVODFN-QGZVFWFLSA-N 0 2 419.455 2.050 50 30 HEEALN COc1cc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O ZINC000009244219 571241186 /nfs/dbraw/zinc/24/11/86/571241186.db2.gz ZMPKMTSERVODFN-KRWDZBQOSA-N 0 2 419.455 2.050 50 30 HEEALN O=C1C(N=Nc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1 ZINC000008398049 557786357 /nfs/dbraw/zinc/78/63/57/557786357.db2.gz LGAUPFRHNGMZDU-QQTULTPQSA-N 0 2 424.420 2.435 50 30 HEEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1-c1ccccc1 ZINC000031619889 568928745 /nfs/dbraw/zinc/92/87/45/568928745.db2.gz CMBYIQBMZQPPBR-UHFFFAOYSA-N 0 2 405.439 2.138 50 30 HEEALN COc1ccc(-c2nc(SCC(=O)c3cc(C(N)=O)n(C)c3)[nH]c(=O)c2C#N)cc1 ZINC000032815473 523223318 /nfs/dbraw/zinc/22/33/18/523223318.db2.gz PDWCCIDNUTUFPQ-UHFFFAOYSA-N 0 2 423.454 2.142 50 30 HEEALN Cc1csc(C(C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1 ZINC000022887279 526427570 /nfs/dbraw/zinc/42/75/70/526427570.db2.gz GLGPWNJRRVGBIY-CYBMUJFWSA-N 0 2 404.521 2.183 50 30 HEEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)n1 ZINC000022887279 526427575 /nfs/dbraw/zinc/42/75/75/526427575.db2.gz GLGPWNJRRVGBIY-CYBMUJFWSA-N 0 2 404.521 2.183 50 30 HEEALN COC(=O)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000006007979 557684123 /nfs/dbraw/zinc/68/41/23/557684123.db2.gz NDOPSDFFHKCNTE-GKXUUXLPSA-N 0 2 410.455 2.424 50 30 HEEALN COC(=O)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000006007979 557684127 /nfs/dbraw/zinc/68/41/27/557684127.db2.gz NDOPSDFFHKCNTE-GKXUUXLPSA-N 0 2 410.455 2.424 50 30 HEEALN C=CCn1c(=O)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(O)[nH]c1=S ZINC000100749327 559262364 /nfs/dbraw/zinc/26/23/64/559262364.db2.gz FUXUWQWUSXYEDD-KRWDZBQOSA-N 0 2 417.487 2.309 50 30 biogenic HEEALN C=CCn1c(O)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[nH]c1=S ZINC000100749327 559262366 /nfs/dbraw/zinc/26/23/66/559262366.db2.gz FUXUWQWUSXYEDD-KRWDZBQOSA-N 0 2 417.487 2.309 50 30 biogenic HEEALN CCOc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252461916 569286753 /nfs/dbraw/zinc/28/67/53/569286753.db2.gz OFXLEQBWWSXDAG-UHFFFAOYSA-N 0 2 412.431 2.252 50 30 HEEALN N#Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1 ZINC000095445370 568611750 /nfs/dbraw/zinc/61/17/50/568611750.db2.gz ZBQCQILQKQLADX-UHFFFAOYSA-N 0 2 421.485 2.011 50 30 HEEALN CCOC(=O)C(Cl)N=Nc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1 ZINC000252516291 569292134 /nfs/dbraw/zinc/29/21/34/569292134.db2.gz RIHHAOIJJLYWCH-UHFFFAOYSA-N 0 2 402.842 2.402 50 30 HEEALN CCOC(=O)C(Cl)=NNc1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1 ZINC000252516291 569292135 /nfs/dbraw/zinc/29/21/35/569292135.db2.gz RIHHAOIJJLYWCH-UHFFFAOYSA-N 0 2 402.842 2.402 50 30 HEEALN O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000334159320 571050413 /nfs/dbraw/zinc/05/04/13/571050413.db2.gz JRANOZNGLATVLM-UHFFFAOYSA-N 0 2 406.059 2.040 50 30 HEEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 ZINC000009323960 557837062 /nfs/dbraw/zinc/83/70/62/557837062.db2.gz RFHDSDRIWVFVKL-DGURAOSJSA-N 0 2 412.358 2.214 50 30 HEEALN Cc1ccc(S(=O)(=O)N=C(O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000020405955 558360142 /nfs/dbraw/zinc/36/01/42/558360142.db2.gz AXSUYIADCUORDQ-UHFFFAOYSA-N 0 2 419.463 2.113 50 30 HEEALN C=CCn1c(=O)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(O)[nH]c1=S ZINC000100749326 559262287 /nfs/dbraw/zinc/26/22/87/559262287.db2.gz FUXUWQWUSXYEDD-QGZVFWFLSA-N 0 2 417.487 2.309 50 30 biogenic HEEALN C=CCn1c(O)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[nH]c1=S ZINC000100749326 559262289 /nfs/dbraw/zinc/26/22/89/559262289.db2.gz FUXUWQWUSXYEDD-QGZVFWFLSA-N 0 2 417.487 2.309 50 30 biogenic HEEALN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000020568847 520795206 /nfs/dbraw/zinc/79/52/06/520795206.db2.gz JQNSLMGSALATBU-LJQANCHMSA-N 0 2 413.430 2.127 50 30 HEEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000055470234 521987049 /nfs/dbraw/zinc/98/70/49/521987049.db2.gz LKJJUICYWPBMQU-CTJICSLTSA-N 0 2 416.434 2.490 50 30 HEEALN COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)ccc1O ZINC000055470234 521987063 /nfs/dbraw/zinc/98/70/63/521987063.db2.gz LKJJUICYWPBMQU-CTJICSLTSA-N 0 2 416.434 2.490 50 30 HEEALN Cc1ccc(S(=O)(=O)N=C(O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000032601804 525482850 /nfs/dbraw/zinc/48/28/50/525482850.db2.gz LKVKKUJBJKPLFV-UHFFFAOYSA-N 0 2 417.487 2.144 50 30 HEEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)cc1OC ZINC000034766231 519008879 /nfs/dbraw/zinc/00/88/79/519008879.db2.gz BCSDCACJIONQAP-UHFFFAOYSA-N 0 2 421.457 2.462 50 30 HEEALN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1 ZINC000006383322 569046280 /nfs/dbraw/zinc/04/62/80/569046280.db2.gz RPDYUBYWIGWREC-STQMWFEESA-N 0 2 412.475 2.072 50 30 HEEALN COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\C3CCCC3)NC2=O)cc1OC ZINC000021132081 523960036 /nfs/dbraw/zinc/96/00/36/523960036.db2.gz LWDWOZQZPPCCIE-KRWDZBQOSA-N 0 2 405.520 2.283 50 30 HEEALN CCOc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018286435 558835468 /nfs/dbraw/zinc/83/54/68/558835468.db2.gz OFXLEQBWWSXDAG-LTGZKZEYSA-N 0 2 412.431 2.252 50 30 HEEALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2)C1 ZINC000006382734 569046274 /nfs/dbraw/zinc/04/62/74/569046274.db2.gz RPDYUBYWIGWREC-CHWSQXEVSA-N 0 2 412.475 2.072 50 30 HEEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000001258747 557252137 /nfs/dbraw/zinc/25/21/37/557252137.db2.gz LBABPDKZTHPJLP-MRXNPFEDSA-N 0 2 406.847 2.476 50 30 HEEALN CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000001258740 557252126 /nfs/dbraw/zinc/25/21/26/557252126.db2.gz LBABPDKZTHPJLP-INIZCTEOSA-N 0 2 406.847 2.476 50 30 HEEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000012378006 569400728 /nfs/dbraw/zinc/40/07/28/569400728.db2.gz LLGZSDUTIQJCBJ-BBJIBYMTSA-N 0 2 414.443 2.407 50 30 HEEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000012378006 569400729 /nfs/dbraw/zinc/40/07/29/569400729.db2.gz LLGZSDUTIQJCBJ-BBJIBYMTSA-N 0 2 414.443 2.407 50 30 HEEALN