smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=S)N2N=C(c3ccc(O)cc3)C[C@H]2c2ccco2)c1 ZINC000045357454 210825158 /nfs/dbraw/zinc/82/51/58/210825158.db2.gz TWYWKLFQWWAMKY-IBGZPJMESA-N 0 0 377.469 4.842 1 10 GJCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1 ZINC000045335919 210822535 /nfs/dbraw/zinc/82/25/35/210822535.db2.gz CIMQQTPMGYOWGH-SFHVURJKSA-N 0 0 393.468 4.542 1 10 GJCFRN Brc1ccc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)s1 ZINC000103223531 136190961 /nfs/dbraw/zinc/19/09/61/136190961.db2.gz YHJIYRBAMWHNAX-HNNXBMFYSA-N 0 0 390.350 4.940 1 10 GJCFRN O=C1Nc2ccc(Br)cc2C1N=NC(=S)Nc1ccc(O)cc1 ZINC000005593609 204141366 /nfs/dbraw/zinc/14/13/66/204141366.db2.gz ACKCEYIVRXUHDK-VXPUYCOJSA-N 0 0 391.250 4.822 1 10 GJCFRN CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1 ZINC000103173645 211421808 /nfs/dbraw/zinc/42/18/08/211421808.db2.gz XFUUEHMLDBFENZ-CJLVFECKSA-N 0 0 382.467 4.557 1 10 GJCFRN O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](c2ccc(O)cc2O)C1 ZINC000096932488 211351760 /nfs/dbraw/zinc/35/17/60/211351760.db2.gz VBGMBGSDDWRLFP-OAQYLSRUSA-N 0 0 398.418 4.560 1 10 GJCFRN Oc1ccc(-c2nc([C@@H]3CC(c4ccc(O)cc4)=NN3c3ccccc3)no2)cc1 ZINC000096911227 211350809 /nfs/dbraw/zinc/35/08/09/211350809.db2.gz XQLTWKMRFZVPEK-NRFANRHFSA-N 0 0 398.422 4.504 1 10 GJCFRN COc1ccc([C@@H]2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)cc1 ZINC000013651950 210076219 /nfs/dbraw/zinc/07/62/19/210076219.db2.gz ITLDTMVIVXQASZ-QHCPKHFHSA-N 0 0 392.524 4.513 1 10 GJCFRN Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 ZINC000013442521 210060144 /nfs/dbraw/zinc/06/01/44/210060144.db2.gz ZGFIEXXXFHTSCC-UHFFFAOYSA-N 0 0 379.464 4.736 1 10 GJCFRN CCOC(=O)[C@@]1(C)C(=NNc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000101532410 211402501 /nfs/dbraw/zinc/40/25/01/211402501.db2.gz JAYBTYFNAXCBKH-QAHCAUCSSA-N 0 0 399.834 4.562 1 10 GJCFRN CCC(CC)CN1C(=O)S/C(=C\c2cc(C(F)(F)F)cc(O)c2O)C1=O ZINC000084671605 211172424 /nfs/dbraw/zinc/17/24/24/211172424.db2.gz VQCYRTCGSSPVNM-MLPAPPSSSA-N 0 0 389.395 4.589 1 10 GJCFRN Cc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363241 205136825 /nfs/dbraw/zinc/13/68/25/205136825.db2.gz MGVYUAIJJICLBX-RDPSFJRHSA-N 0 0 386.451 4.652 1 10 GJCFRN CCCCCC(=O)NC(NC(=O)CCCCC)c1ccc(N(CC)CC)cc1 ZINC000095579703 211279112 /nfs/dbraw/zinc/27/91/12/211279112.db2.gz GXPFAGIMBDKZKN-UHFFFAOYSA-N 0 0 389.584 4.924 1 10 GJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(Cc4ccccc4)c3[C@H]12 ZINC000064453544 136156761 /nfs/dbraw/zinc/15/67/61/136156761.db2.gz JLZMNPQHVZPOMM-RUZDIDTESA-N 0 0 393.490 4.837 1 10 GJCFRN Cc1ccc(NC2(c3cc(C)c(C)cc3N)C(=O)c3ccccc3C2=O)cc1C ZINC000098084689 211380829 /nfs/dbraw/zinc/38/08/29/211380829.db2.gz JUTJDFSLCXOXKO-UHFFFAOYSA-N 0 0 384.479 4.889 1 10 GJCFRN COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc43)CC2)cc1 ZINC000096269562 136185984 /nfs/dbraw/zinc/18/59/84/136185984.db2.gz JSKOBBAIXHUWTC-UHFFFAOYSA-N 0 0 396.494 4.632 1 10 GJCFRN Oc1ccccc1C1=NN[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 ZINC000073240255 222268533 /nfs/dbraw/zinc/26/85/33/222268533.db2.gz VEKIRIFJJMAJNK-JOCHJYFZSA-N 0 0 398.441 4.823 1 10 GJCFRN Oc1cc2c3ccc(O)c(O)c3n(Cc3c(Cl)cccc3Cl)c2cc1O ZINC000003832364 209453830 /nfs/dbraw/zinc/45/38/30/209453830.db2.gz MVSJQCKSFDKTSZ-UHFFFAOYSA-N 0 0 390.222 4.972 1 10 GJCFRN O=[N+]([O-])c1ccc([C@H]2Nc3c(O)ccc(Br)c3[C@H]3C=CC[C@H]32)cc1 ZINC000004165728 204030376 /nfs/dbraw/zinc/03/03/76/204030376.db2.gz CMUIDCHCXUFPLC-OGHNNQOOSA-N 0 0 387.233 4.889 1 10 GJCFRN CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)C1=NNC(=O)c1ccccc1N ZINC000017859960 204613725 /nfs/dbraw/zinc/61/37/25/204613725.db2.gz KETANZWADUJHLC-QPLCGJKRSA-N 0 0 387.443 4.556 1 10 GJCFRN COc1ccc(/C=C2\SC(c3ccc(C(=O)c4ccccc4)cc3)=NC2=O)cc1 ZINC000084651922 211172717 /nfs/dbraw/zinc/17/27/17/211172717.db2.gz AQSNJWYJDKXLHH-QNGOZBTKSA-N 0 0 399.471 4.987 1 10 GJCFRN CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)c(O)cc4oc13)C(C)(C)[C@@H](C)O2 ZINC000013411995 210061647 /nfs/dbraw/zinc/06/16/47/210061647.db2.gz PLLOTPLQTBKOBW-LLVKDONJSA-N 0 0 396.439 4.630 1 10 GJCFRN O=C(Cc1ccccc1)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1O ZINC000000890449 209276468 /nfs/dbraw/zinc/27/64/68/209276468.db2.gz GEMUFCURVXNVJY-FQEVSTJZSA-N 0 0 392.842 4.635 1 10 GJCFRN COc1cccc(C2=N[C@@H](c3ccccc3OC)N[C@H](c3ccccc3O)C2)c1 ZINC000053363351 205136543 /nfs/dbraw/zinc/13/65/43/205136543.db2.gz WZSLVMPTHWXTHR-XUZZJYLKSA-N 0 0 388.467 4.632 1 10 GJCFRN Oc1ccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1 ZINC000073224962 222269338 /nfs/dbraw/zinc/26/93/38/222269338.db2.gz AMIJBYQYLMSRCN-HSZRJFAPSA-N 0 0 398.441 4.823 1 10 GJCFRN COc1cc(C)c(-c2c(O)cc(O)c3c2C[C@H](C)[N@H+](C)[C@@H]3C)c2cccc(O)c12 ZINC000095486164 291141592 /nfs/dbraw/zinc/14/15/92/291141592.db2.gz OXCYAWQTEUVBOF-UONOGXRCSA-N 0 0 393.483 4.878 1 10 biogenic,in-vitro GJCFRN CCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1CC ZINC000084652817 205397526 /nfs/dbraw/zinc/39/75/26/205397526.db2.gz QWJJIBQBWBMPAX-UMCBVKHQSA-N 0 0 379.460 4.809 1 10 GJCFRN COc1ccccc1N1Cn2c3ccccc3nc2C(O)[C@H]1c1ccccc1O ZINC000169328938 136197158 /nfs/dbraw/zinc/19/71/58/136197158.db2.gz VGXHJAQPXNPJKF-OAQYLSRUSA-N 0 0 387.439 4.579 1 10 GJCFRN COc1ccc([C@H]2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)cc1 ZINC000013651951 210075937 /nfs/dbraw/zinc/07/59/37/210075937.db2.gz ITLDTMVIVXQASZ-HSZRJFAPSA-N 0 0 392.524 4.513 1 10 GJCFRN Oc1ccc([C@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1 ZINC000040380789 205062372 /nfs/dbraw/zinc/06/23/72/205062372.db2.gz CGZGEJSUZRVTIR-HXUWFJFHSA-N 0 0 389.480 4.646 1 10 GJCFRN CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCSCC1 ZINC000101833791 211405049 /nfs/dbraw/zinc/40/50/49/211405049.db2.gz XWHHZLBJJBZBRM-VXPUYCOJSA-N 0 0 397.931 4.523 1 10 GJCFRN CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1 ZINC000001916200 209342699 /nfs/dbraw/zinc/34/26/99/209342699.db2.gz UASMIDABFKGBFW-UHFFFAOYSA-N 0 0 391.423 4.603 1 10 GJCFRN CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(F)cc3)coc1-2 ZINC000045288919 205094134 /nfs/dbraw/zinc/09/41/34/205094134.db2.gz MMBZSQXEAHFKAO-UHFFFAOYSA-N 0 0 377.371 4.707 1 10 GJCFRN COc1cccc(C2=N[C@@H](c3ccccc3OC)N[C@@H](c3ccccc3O)C2)c1 ZINC000053363349 205136773 /nfs/dbraw/zinc/13/67/73/205136773.db2.gz WZSLVMPTHWXTHR-ZJSXRUAMSA-N 0 0 388.467 4.632 1 10 GJCFRN CN1C(=O)/C(=C/c2nc(-c3ccccc3F)n3ccccc23)c2cc(F)ccc21 ZINC000072109733 211069789 /nfs/dbraw/zinc/06/97/89/211069789.db2.gz XDLWGOXPVCNESM-GHRIWEEISA-N 0 0 387.389 4.797 1 10 GJCFRN COc1ccc(-c2nc(/C=C3\c4ccccc4N(C)C3=O)c3ccccn32)cc1 ZINC000072107155 222205726 /nfs/dbraw/zinc/20/57/26/222205726.db2.gz SRQQSOJCAJMKFP-XDJHFCHBSA-N 0 0 381.435 4.527 1 10 GJCFRN CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2-c1ccccc1 ZINC000169353538 205830442 /nfs/dbraw/zinc/83/04/42/205830442.db2.gz GMHMLPREGQGSSE-UHFFFAOYSA-N 0 0 385.467 4.935 1 10 GJCFRN Nc1ccc(/N=N/c2nc3ccc(I)cc3s2)cc1 ZINC000096923148 211351263 /nfs/dbraw/zinc/35/12/63/211351263.db2.gz AXNFGPOXWSBSHH-ISLYRVAYSA-N 0 0 380.214 4.899 1 10 GJCFRN CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(OC)cc1 ZINC000084616096 205395762 /nfs/dbraw/zinc/39/57/62/205395762.db2.gz UHYIETVUHOUAQP-UHFFFAOYSA-N 0 0 379.456 4.657 1 10 GJCFRN CCN(CC)c1ccc(/C=c2\nc(-c3ccccc3)n3c4ccccc4nc23)cc1 ZINC000001662865 209336037 /nfs/dbraw/zinc/33/60/37/209336037.db2.gz GWFBLCIAKFHXBS-NKFKGCMQSA-N 0 0 392.506 4.943 1 10 GJCFRN O=C(C(=O)c1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl ZINC000040564786 205067235 /nfs/dbraw/zinc/06/72/35/205067235.db2.gz OJZRRGUDKDXOKI-UHFFFAOYSA-N 0 0 390.266 4.685 1 10 GJCFRN O=C1Nc2ccccc2/C1=C1/c2ccccc2N(CCCc2ccccc2)C1=O ZINC000045385631 205096511 /nfs/dbraw/zinc/09/65/11/205096511.db2.gz XOOORTLOUPNRTM-GHVJWSGMSA-N 0 0 380.447 4.529 1 10 GJCFRN Cc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccco1 ZINC000045373077 210825126 /nfs/dbraw/zinc/82/51/26/210825126.db2.gz UZDUHLXBAKDCFL-LJQANCHMSA-N 0 0 377.469 4.842 1 10 GJCFRN CCCC(=O)c1cnc2c(OC)cccc2c1Nc1c(C)cc(O)c(O)c1C ZINC000013742191 206996251 /nfs/dbraw/zinc/99/62/51/206996251.db2.gz BZCVZKHNWAPNDA-UHFFFAOYSA-N 0 0 380.444 4.998 1 10 GJCFRN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(F)cccc32)cc1 ZINC000026841352 207318729 /nfs/dbraw/zinc/31/87/29/207318729.db2.gz YGMPXDXJCRNJNC-UHFFFAOYSA-N 0 0 381.432 4.642 1 10 GJCFRN CCOC(=O)[C@@]1(C)C(=NNc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1 ZINC000102658037 208409175 /nfs/dbraw/zinc/40/91/75/208409175.db2.gz OMKNGPROZOYFFI-UXDFZSADSA-N 0 0 399.834 4.562 1 10 GJCFRN COc1ccc2c(c1)[C@]1(Cc3ccccc3)CCN(C)[C@@H]1N2Cc1ccccc1 ZINC000058522966 222054862 /nfs/dbraw/zinc/05/48/62/222054862.db2.gz DPNSCHBYEBLOPZ-CLJLJLNGSA-N 0 0 384.523 4.858 1 10 GJCFRN CCOC(=O)[C@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000101724631 222475290 /nfs/dbraw/zinc/47/52/90/222475290.db2.gz HNKMMWNZUCJYTD-UTTYWZDOSA-N 0 0 399.834 4.562 1 10 GJCFRN CCOC(=O)[C@@]1(C)C(=NNc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000102636052 222483892 /nfs/dbraw/zinc/48/38/92/222483892.db2.gz JAYBTYFNAXCBKH-UXDFZSADSA-N 0 0 399.834 4.562 1 10 GJCFRN CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1 ZINC000103264136 222494648 /nfs/dbraw/zinc/49/46/48/222494648.db2.gz WLMLZKXAEFRSCP-UHFFFAOYSA-N 0 0 375.493 4.746 1 10 GJCFRN CC(C)=CCc1c(O)c(O)cc2oc3c4c(cc(O)c3c(=O)c21)O[C@H](C)C4(C)C ZINC000028707606 207346719 /nfs/dbraw/zinc/34/67/19/207346719.db2.gz GIEMQAXHAKGAAH-LLVKDONJSA-N 0 0 396.439 4.630 1 10 GJCFRN Brc1ccc(C2=NN[C@@H](c3ccc(N4CCCCC4)cc3)C2)s1 ZINC000103223535 136190957 /nfs/dbraw/zinc/19/09/57/136190957.db2.gz YHJIYRBAMWHNAX-OAHLLOKOSA-N 0 0 390.350 4.940 1 10 GJCFRN Oc1cc(-c2nc3ccccc3c(Nc3ccc(Cl)cc3)n2)cc(O)c1O ZINC000058590657 222053798 /nfs/dbraw/zinc/05/37/98/222053798.db2.gz ZSGBXHXEPOOROG-UHFFFAOYSA-N 0 0 379.803 4.811 1 10 GJCFRN CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(C)=O)cc1 ZINC000084604060 222317440 /nfs/dbraw/zinc/31/74/40/222317440.db2.gz YVYVEXJFUOWVCK-UHFFFAOYSA-N 0 0 391.467 4.851 1 10 GJCFRN COc1cc2c(/C=C3/C(=O)Nc4cc(C)c(OC)cc43)c(Cl)[nH]c2cc1C ZINC000001864218 206393769 /nfs/dbraw/zinc/39/37/69/206393769.db2.gz QSXUXHMUBGNSAC-VIZOYTHASA-N 0 0 382.847 4.948 1 10 GJCFRN CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3[C@@H]2c2ccccc2)cc1 ZINC000026653902 207317098 /nfs/dbraw/zinc/31/70/98/207317098.db2.gz WJZVLVHBFUHGTK-JFKODZOBSA-N 0 0 398.506 4.646 1 10 GJCFRN O=C(C(=O)c1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040764130 207609405 /nfs/dbraw/zinc/60/94/05/207609405.db2.gz YXIPQHLOIRFITE-UHFFFAOYSA-N 0 0 390.266 4.685 1 10 GJCFRN CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1C ZINC000084652816 208095101 /nfs/dbraw/zinc/09/51/01/208095101.db2.gz HZCKRYFGJYNYBV-UMCBVKHQSA-N 0 0 379.460 4.809 1 10 GJCFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cc(Cl)ccc1O ZINC000095560856 208232404 /nfs/dbraw/zinc/23/24/04/208232404.db2.gz FPXRZKOMSSOAJL-INIZCTEOSA-N 0 0 393.668 4.506 1 10 GJCFRN Cc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3O)N2)cc1 ZINC000053363237 222009381 /nfs/dbraw/zinc/00/93/81/222009381.db2.gz MGVYUAIJJICLBX-YKSBVNFPSA-N 0 0 386.451 4.652 1 10 GJCFRN Brc1ccsc1C1=NN[C@@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000103223527 136190909 /nfs/dbraw/zinc/19/09/09/136190909.db2.gz OBJJPVDOJZQKOL-MRXNPFEDSA-N 0 0 390.350 4.940 1 10 GJCFRN COc1ccc(C2=N[C@@H](c3ccccc3OC)N[C@H](c3ccccc3O)C2)cc1 ZINC000053362960 222009994 /nfs/dbraw/zinc/00/99/94/222009994.db2.gz NWXCKWDMRABXRQ-XUZZJYLKSA-N 0 0 388.467 4.632 1 10 GJCFRN CC(C)=CCc1cc2c(=O)c3c(O)c4c(cc3oc2c(O)c1O)O[C@@H](C)C4(C)C ZINC000015256075 207050368 /nfs/dbraw/zinc/05/03/68/207050368.db2.gz IBAHQFUORXONGI-NSHDSACASA-N 0 0 396.439 4.630 3 10 biogenic,in-vitro GJCFRN COc1ccc(Cn2c3c(c4cc(C)ccc4c2=O)C(=O)c2ccccc2-3)cc1 ZINC000028955789 207353274 /nfs/dbraw/zinc/35/32/74/207353274.db2.gz PODAFGXNEUZEHG-UHFFFAOYSA-N 0 0 381.431 4.578 1 10 GJCFRN O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(Cl)cc1Cl ZINC000066258351 207881624 /nfs/dbraw/zinc/88/16/24/207881624.db2.gz SRWJPUABGKSYDP-UHFFFAOYSA-N 0 0 399.233 4.706 1 10 GJCFRN Cc1cccc(-c2cc(C(=O)Nc3ccc(N)cc3)n(-c3ccc(N)cc3)n2)c1C ZINC000073224396 222268828 /nfs/dbraw/zinc/26/88/28/222268828.db2.gz AQLRYQWBQKXTHV-UHFFFAOYSA-N 0 0 397.482 4.573 1 10 GJCFRN O=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1 ZINC000095560944 222354863 /nfs/dbraw/zinc/35/48/63/222354863.db2.gz IFZZAGRIRFOHGK-UHFFFAOYSA-N 0 0 383.806 4.713 1 10 GJCFRN O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCCCC3)c21 ZINC000005956283 717102876 /nfs/dbraw/zinc/10/28/76/717102876.db2.gz MNOFJJRPIHDPDC-UHFFFAOYSA-N 0 0 380.448 4.597 1 10 GJCFRN O=C(c1n[nH]c2ccccc21)c1ccccc1NCc1ccc2cnccc2c1 ZINC000040875017 207722481 /nfs/dbraw/zinc/72/24/81/207722481.db2.gz UAVAQFBWBVCGMG-UHFFFAOYSA-N 0 0 378.435 4.954 1 10 GJCFRN O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2ccccc2O)C1 ZINC000096932479 208329937 /nfs/dbraw/zinc/32/99/37/208329937.db2.gz HLWGXJOKOAUGER-NRFANRHFSA-N 0 0 382.419 4.854 1 10 GJCFRN CCOC(=O)[C@@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000101724635 208395148 /nfs/dbraw/zinc/39/51/48/208395148.db2.gz HNKMMWNZUCJYTD-QAHCAUCSSA-N 0 0 399.834 4.562 1 10 GJCFRN CN(C)c1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000095598386 222357905 /nfs/dbraw/zinc/35/79/05/222357905.db2.gz VMEWEHODLARPJN-UHFFFAOYSA-N 0 0 395.673 4.583 1 10 GJCFRN CS(=O)(=O)Nc1ccc(C=C2c3ccccc3CCc3ccccc32)cc1 ZINC000103264143 222494173 /nfs/dbraw/zinc/49/41/73/222494173.db2.gz AZIDXGQGLZQBNU-UHFFFAOYSA-N 0 0 375.493 4.746 1 10 GJCFRN CC(C)=CCc1cc2c(=O)c3c(O)c4c(cc3oc2c(O)c1O)O[C@H](C)C4(C)C ZINC000015256078 207049582 /nfs/dbraw/zinc/04/95/82/207049582.db2.gz IBAHQFUORXONGI-LLVKDONJSA-N 0 0 396.439 4.630 3 10 GJCFRN Cc1ccc(-c2ccc(-c3ccccc3)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000026839318 207319153 /nfs/dbraw/zinc/31/91/53/207319153.db2.gz NSUYYCLWHSMXLG-FGZHOGPDSA-N 0 0 375.468 4.587 1 10 GJCFRN COc1cc2c(/C=C3/C(=O)Nc4cc(C)c(OC)cc43)c(Cl)n(C)c2cc1C ZINC000058583184 222054820 /nfs/dbraw/zinc/05/48/20/222054820.db2.gz HYUREVCXOODBEL-LZYBPNLTSA-N 0 0 396.874 4.958 1 10 GJCFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cc(Br)ccc1O ZINC000095559198 222355001 /nfs/dbraw/zinc/35/50/01/222355001.db2.gz PJEDOIISLYAPKS-INIZCTEOSA-N 0 0 393.668 4.506 1 10 GJCFRN O=C(Cc1ccccc1)N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1O ZINC000000890447 206331979 /nfs/dbraw/zinc/33/19/79/206331979.db2.gz GEMUFCURVXNVJY-HXUWFJFHSA-N 0 0 392.842 4.635 1 10 GJCFRN Cc1cccc(NC(=S)N2N=C(c3ccc(O)cc3)C[C@@H]2c2ccco2)c1 ZINC000045357457 221963175 /nfs/dbraw/zinc/96/31/75/221963175.db2.gz TWYWKLFQWWAMKY-LJQANCHMSA-N 0 0 377.469 4.842 1 10 GJCFRN Cc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3ccccc3O)N2)cc1 ZINC000053363239 222009468 /nfs/dbraw/zinc/00/94/68/222009468.db2.gz MGVYUAIJJICLBX-GBXCKJPGSA-N 0 0 386.451 4.652 1 10 GJCFRN CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)[O-])cc1 ZINC000071294881 222179980 /nfs/dbraw/zinc/17/99/80/222179980.db2.gz INPJAJNFDNKPNV-UHFFFAOYSA-O 0 0 393.532 4.846 1 10 GJCFRN CCC(CC)CN1C(=O)S/C(=C\c2cc(O)c(O)c(C(F)(F)F)c2)C1=O ZINC000084728354 222322149 /nfs/dbraw/zinc/32/21/49/222322149.db2.gz QZGJAIIJPSYTJI-QPEQYQDCSA-N 0 0 389.395 4.589 1 10 GJCFRN O=C1c2ccccc2C(=O)C12[C@@H](c1ccccc1)CC(=O)C[C@H]2c1ccccc1 ZINC000017256054 207088193 /nfs/dbraw/zinc/08/81/93/207088193.db2.gz JCRKSTFTQQLWFT-ZRZAMGCNSA-N 0 0 380.443 4.983 1 10 GJCFRN CN(C)C(=O)/C=C/c1ccc(N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1 ZINC000026653907 207317581 /nfs/dbraw/zinc/31/75/81/207317581.db2.gz WJZVLVHBFUHGTK-MPUSPQBPSA-N 0 0 398.506 4.646 1 10 GJCFRN O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccc2ccccc2c1O ZINC000028016269 207333278 /nfs/dbraw/zinc/33/32/78/207333278.db2.gz ZHBKLXJMTQXZNE-UHFFFAOYSA-N 0 0 399.446 4.994 1 10 GJCFRN Cc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1 ZINC000045373073 207655529 /nfs/dbraw/zinc/65/55/29/207655529.db2.gz UZDUHLXBAKDCFL-IBGZPJMESA-N 0 0 377.469 4.842 1 10 GJCFRN O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2ccc(O)cc2O)C1 ZINC000096932487 208328726 /nfs/dbraw/zinc/32/87/26/208328726.db2.gz VBGMBGSDDWRLFP-NRFANRHFSA-N 0 0 398.418 4.560 1 10 GJCFRN c1ccc2sc(-c3ccc(N4CCN(Cc5cccnc5)CC4)cc3)nc2c1 ZINC000095588167 136182352 /nfs/dbraw/zinc/18/23/52/136182352.db2.gz DYVCTIXHVVAAMZ-UHFFFAOYSA-N 0 0 386.524 4.681 1 10 GJCFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cc(Cl)ccc1O ZINC000095560857 208232536 /nfs/dbraw/zinc/23/25/36/208232536.db2.gz FPXRZKOMSSOAJL-MRXNPFEDSA-N 0 0 393.668 4.506 1 10 GJCFRN O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2ccc(O)c(O)c2)C1 ZINC000096932485 208328968 /nfs/dbraw/zinc/32/89/68/208328968.db2.gz HROSMEJLZZYDJV-FQEVSTJZSA-N 0 0 398.418 4.560 1 10 GJCFRN Cc1cc(CNC(=O)Nc2cccc3n[nH]cc32)ccc1N1[C@H]2CC[C@@H]1CCC2 ZINC000014973586 221321415 /nfs/dbraw/zinc/32/14/15/221321415.db2.gz AIOOQLYLPSULMB-HDICACEKSA-N 0 0 389.503 4.714 1 10 GJCFRN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(Cc4ccccc4)c3[C@@H]12 ZINC000064453546 136156781 /nfs/dbraw/zinc/15/67/81/136156781.db2.gz JLZMNPQHVZPOMM-VWLOTQADSA-N 0 0 393.490 4.837 1 10 GJCFRN Cc1c(O)c(CCC(C)C)c2c3c1OC(C)(C)N=C3c1cccc(O)c1C2=O ZINC000095577266 222357272 /nfs/dbraw/zinc/35/72/72/222357272.db2.gz WMURTDFNFBXFFU-UHFFFAOYSA-N 0 0 379.456 4.505 1 10 GJCFRN COc1cc2c(/C=C3/C(=O)Nc4cc(C)c(O)cc43)c(Cl)n(C)c2cc1C ZINC000028655917 207346179 /nfs/dbraw/zinc/34/61/79/207346179.db2.gz IJLJGESJNSOCON-VIZOYTHASA-N 0 0 382.847 4.655 1 10 GJCFRN Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1 ZINC000003814552 206493556 /nfs/dbraw/zinc/49/35/56/206493556.db2.gz WFGUZIQCDFNMEC-UHFFFAOYSA-N 0 0 379.403 4.875 1 10 GJCFRN CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)C1=NNC(=O)c1ccccc1O ZINC000013118368 206968623 /nfs/dbraw/zinc/96/86/23/206968623.db2.gz FXMVWZTXUFSOCC-IZHYLOQSSA-N 0 0 388.427 4.679 1 10 GJCFRN Cc1c(C)c2c(c(-c3cc(-c4ccc(O)c(O)c4)no3)c1O)CCC(C)(C)O2 ZINC000049808540 207713447 /nfs/dbraw/zinc/71/34/47/207713447.db2.gz DLIZAVGZAGPHMS-UHFFFAOYSA-N 0 0 381.428 4.846 1 10 GJCFRN CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cc(Br)ccc1O ZINC000095559199 208232799 /nfs/dbraw/zinc/23/27/99/208232799.db2.gz PJEDOIISLYAPKS-MRXNPFEDSA-N 0 0 393.668 4.506 1 10 GJCFRN O=C(Cc1ccncc1)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1 ZINC000011495144 221115527 /nfs/dbraw/zinc/11/55/27/221115527.db2.gz MEYDWBMKHXMFSV-UHFFFAOYSA-N 0 0 394.518 4.847 1 10 GJCFRN Brc1ccsc1C1=NN[C@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000103223523 136190854 /nfs/dbraw/zinc/19/08/54/136190854.db2.gz OBJJPVDOJZQKOL-INIZCTEOSA-N 0 0 390.350 4.940 1 10 GJCFRN Cc1ccc(-c2nc(/C=C3\c4cc(F)ccc4N(C)C3=O)c3ccccn32)cc1 ZINC000072109888 222205705 /nfs/dbraw/zinc/20/57/05/222205705.db2.gz ZCQYZGYOUIPILS-XMHGGMMESA-N 0 0 383.426 4.966 1 10 GJCFRN O=C(N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1O)c1ccccc1 ZINC000072111189 222207452 /nfs/dbraw/zinc/20/74/52/222207452.db2.gz NCZBHATWWRNOGP-GOSISDBHSA-N 0 0 378.815 4.706 1 10 GJCFRN