smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2cccc(C)c2)C1=O ZINC000100068952 559129435 /nfs/dbraw/zinc/12/94/35/559129435.db2.gz VYKABTISKQLBDA-OAHLLOKOSA-N 0 2 402.410 3.383 40 0 HGABLN C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769382 559140043 /nfs/dbraw/zinc/14/00/43/559140043.db2.gz ASPPCKGAXUQFCZ-AWEZNQCLSA-N 0 2 419.485 3.230 40 0 HGABLN CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)N(C)C1=S ZINC000409035977 560668826 /nfs/dbraw/zinc/66/88/26/560668826.db2.gz UXZWFJDXWABNLH-POHAHGRESA-N 0 2 420.126 3.337 40 0 HGABLN CCn1c2cc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2oc1=O ZINC000223364521 568546523 /nfs/dbraw/zinc/54/65/23/568546523.db2.gz NYGFXVLYQQACRH-UHFFFAOYSA-N 0 2 412.851 3.086 40 0 HGABLN CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)s1 ZINC000223661636 568555367 /nfs/dbraw/zinc/55/53/67/568555367.db2.gz CFWJDIMDZGJASD-UHFFFAOYSA-N 0 2 412.562 3.140 40 0 HGABLN O=C(O[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000219720604 569356661 /nfs/dbraw/zinc/35/66/61/569356661.db2.gz UFSLLONQAFXJCD-BGYRXZFFSA-N 0 2 415.401 3.011 40 0 HGABLN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)sc2c1CCC2 ZINC000408629529 557571421 /nfs/dbraw/zinc/57/14/21/557571421.db2.gz CTZLNXVGIHTEJR-UHFFFAOYSA-N 0 2 401.893 3.486 40 0 HGABLN COC(=O)c1c(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)sc2c1CCCC2 ZINC000020460265 558372445 /nfs/dbraw/zinc/37/24/45/558372445.db2.gz QCGKVNOYYHLAGQ-UHFFFAOYSA-N 0 2 423.512 3.142 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000101983787 560730169 /nfs/dbraw/zinc/73/01/69/560730169.db2.gz AGTGCANQARZQDR-OAHLLOKOSA-N 0 2 402.410 3.383 40 0 HGABLN CN1C(=O)N[C@@H](c2ccc(F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162520 560893257 /nfs/dbraw/zinc/89/32/57/560893257.db2.gz LWGIRDKQTGACFI-WWGRRREGSA-N 0 2 402.369 3.333 40 0 HGABLN CCOc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1Cl ZINC000223253408 568542686 /nfs/dbraw/zinc/54/26/86/568542686.db2.gz IUUPCIDSUUMSQH-UHFFFAOYSA-N 0 2 403.913 3.006 40 0 HGABLN CC(C)Sc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000223292329 568544233 /nfs/dbraw/zinc/54/42/33/568544233.db2.gz LQRAIIVHKIMNJV-UHFFFAOYSA-N 0 2 424.573 3.139 40 0 HGABLN Cc1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)ccc1N1CCCC1=O ZINC000225587361 568654897 /nfs/dbraw/zinc/65/48/97/568654897.db2.gz AGBUCPGWWSMVDD-UHFFFAOYSA-N 0 2 414.512 3.441 40 0 HGABLN Cc1c(Br)cccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000328964130 568969871 /nfs/dbraw/zinc/96/98/71/568969871.db2.gz BTIDRZWQBRIYTC-UHFFFAOYSA-N 0 2 413.275 3.298 40 0 HGABLN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1cc(OC)ccc1OC ZINC000010130130 569343023 /nfs/dbraw/zinc/34/30/23/569343023.db2.gz GKBXBIIXNGCBTH-OXJNMPFZSA-N 0 2 419.499 3.470 40 0 HGABLN Cc1cc2cc(C(=O)NCc3cc(=O)n4[nH]c(C5CCOCC5)cc4n3)ccc2o1 ZINC000019126493 558844752 /nfs/dbraw/zinc/84/47/52/558844752.db2.gz OQEQYSDXBBWHRH-UHFFFAOYSA-N 0 2 406.442 3.314 40 0 HGABLN COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccnc(Nc3nccs3)n2)cc1 ZINC000072377750 558966858 /nfs/dbraw/zinc/96/68/58/558966858.db2.gz DBPGZACQUOSKDD-MRXNPFEDSA-N 0 2 417.516 3.211 40 0 HGABLN Oc1c(I)ccc(Br)c1I ZINC000098210639 559127231 /nfs/dbraw/zinc/12/72/31/559127231.db2.gz KTNMLAQHPDRRTA-UHFFFAOYSA-N 0 2 424.801 3.364 40 0 HGABLN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c1 ZINC000223084902 568536955 /nfs/dbraw/zinc/53/69/55/568536955.db2.gz FDCQTKBNBQOMGX-UHFFFAOYSA-N 0 2 403.485 3.409 40 0 HGABLN Cc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1N1CCCC1=O ZINC000224848363 568600174 /nfs/dbraw/zinc/60/01/74/568600174.db2.gz GPERFJINMLRCRR-UHFFFAOYSA-N 0 2 412.562 3.275 40 0 HGABLN O=C1CCCN1c1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000225678767 568663531 /nfs/dbraw/zinc/66/35/31/568663531.db2.gz FHHYMHGYOMCMLW-UHFFFAOYSA-N 0 2 400.485 3.133 40 0 HGABLN COCOc1ccc(-c2oc3cc(OCOC)cc(=O)c-3c(O)c2OCOC)cc1 ZINC000065743106 568940076 /nfs/dbraw/zinc/94/00/76/568940076.db2.gz WBJTZHMJMFNAGE-UHFFFAOYSA-N 0 2 418.398 3.114 40 0 in-vitro HGABLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCC#N)c(OC)c3)SC2=N)s1 ZINC000006187378 569329735 /nfs/dbraw/zinc/32/97/35/569329735.db2.gz KHSWCCHPXIVBPY-GNIMDGIVSA-N 0 2 400.485 3.429 40 0 HGABLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1C ZINC000033851666 569351470 /nfs/dbraw/zinc/35/14/70/569351470.db2.gz XDHNZDRBJYAPKD-VCHYOVAHSA-N 0 2 416.437 3.250 40 0 HGABLN CCOc1cccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)c1 ZINC000005047500 557629692 /nfs/dbraw/zinc/62/96/92/557629692.db2.gz KDDJLVLQCHVUNJ-CPUCHLNUSA-N 0 2 414.405 3.251 40 0 HGABLN CCCCCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@@H]1O3 ZINC000015894157 558760851 /nfs/dbraw/zinc/76/08/51/558760851.db2.gz VHLZIJNLSWSJQK-UEOMBKFZSA-N 0 2 421.541 3.189 40 0 biogenic HGABLN COc1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068931 559129484 /nfs/dbraw/zinc/12/94/84/559129484.db2.gz PGSJLHRWEIXJMJ-HNNXBMFYSA-N 0 2 418.409 3.083 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2cccc(F)c2)C1=O ZINC000100068957 559129494 /nfs/dbraw/zinc/12/94/94/559129494.db2.gz ABFPQOUPMDOFAY-CQSZACIVSA-N 0 2 406.373 3.214 40 0 HGABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1cccc(C(=O)OC)c1)CCCC2 ZINC000223868523 568561432 /nfs/dbraw/zinc/56/14/32/568561432.db2.gz HWCKPCHREROBAR-UHFFFAOYSA-N 0 2 409.485 3.001 40 0 HGABLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(Cl)c1OCC ZINC000006630751 569334099 /nfs/dbraw/zinc/33/40/99/569334099.db2.gz XYRFQTNHRIYLEG-RIYZIHGNSA-N 0 2 415.833 3.199 40 0 HGABLN COc1ccc2c(c1)C(C[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590477 291240842 /nfs/dbraw/zinc/24/08/42/291240842.db2.gz FGVLZZDEAWAGTF-IRXDYDNUSA-N 0 2 400.519 3.416 40 0 biogenic,in-vitro HGABLN COc1ccccc1-c1ccc(NC(=O)CCc2c(C)nc3[nH]c(C)nn3c2=O)cc1 ZINC000019664467 558955064 /nfs/dbraw/zinc/95/50/64/558955064.db2.gz RMQUDWAHUQZPIM-UHFFFAOYSA-N 0 2 417.469 3.281 40 0 HGABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)c4ccccc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289572 560032087 /nfs/dbraw/zinc/03/20/87/560032087.db2.gz VJBPBZGCYPLOCN-IRXDYDNUSA-N 0 2 407.470 3.367 40 0 biogenic,in-vitro HGABLN COc1ncncc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000001099849 560556100 /nfs/dbraw/zinc/55/61/00/560556100.db2.gz MPXOPRCFQLIQCI-UHFFFAOYSA-N 0 2 418.862 3.192 40 0 HGABLN O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002460294 560731109 /nfs/dbraw/zinc/73/11/09/560731109.db2.gz GPUMKAQMUBFPRE-UHFFFAOYSA-N 0 2 416.480 3.208 40 0 HGABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(-c3ccc(OC)cc3)s2)ccc1C ZINC000224535334 568584042 /nfs/dbraw/zinc/58/40/42/568584042.db2.gz SSQLBHIBRHLWSR-UHFFFAOYSA-N 0 2 419.484 3.110 40 0 HGABLN CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)s1 ZINC000225071532 568612601 /nfs/dbraw/zinc/61/26/01/568612601.db2.gz MXDUFIZJJSUERX-UHFFFAOYSA-N 0 2 404.564 3.131 40 0 HGABLN CCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000001150820 557210597 /nfs/dbraw/zinc/21/05/97/557210597.db2.gz PENHAUUIMDHTLY-YHYXMXQVSA-N 0 2 420.668 3.408 40 0 HGABLN Cc1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000022526294 558495785 /nfs/dbraw/zinc/49/57/85/558495785.db2.gz AFEXMHYSWCVLQH-UHFFFAOYSA-N 0 2 417.512 3.133 40 0 HGABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1 ZINC000014225858 558638538 /nfs/dbraw/zinc/63/85/38/558638538.db2.gz PFSOFSVVMZFJHY-UHFFFAOYSA-N 0 2 404.488 3.131 40 0 HGABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)C3CCOCC3)nc(C)n2)s1 ZINC000072360405 558955570 /nfs/dbraw/zinc/95/55/70/558955570.db2.gz FVQLJVDHQBMDRF-HNNXBMFYSA-N 0 2 402.524 3.033 40 0 HGABLN O=C(CCc1ccc(F)cc1)N1CCC[C@@H](c2ccnc(Nc3ncccn3)n2)C1 ZINC000072378099 558967296 /nfs/dbraw/zinc/96/72/96/558967296.db2.gz LDLINGLFZBNJKU-QGZVFWFLSA-N 0 2 406.465 3.488 40 0 HGABLN CCCN1C(=O)N/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409243308 560702735 /nfs/dbraw/zinc/70/27/35/560702735.db2.gz XHSBNWTWUFAVRL-UXBLZVDNSA-N 0 2 404.058 3.220 40 0 HGABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3cccc(-c4cccc(F)c4)c3)c2=O)[nH]1 ZINC000019577123 560874349 /nfs/dbraw/zinc/87/43/49/560874349.db2.gz UMKITKGNUNYXBH-UHFFFAOYSA-N 0 2 405.433 3.412 40 0 HGABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1nc(C)c(C(=O)N(C)C)s1 ZINC000223258608 568542796 /nfs/dbraw/zinc/54/27/96/568542796.db2.gz BJYXGHVONPKGDG-UHFFFAOYSA-N 0 2 403.913 3.006 40 0 HGABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2oc(=O)n(CC)c2cc1Cl ZINC000223366578 568546715 /nfs/dbraw/zinc/54/67/15/568546715.db2.gz NUMNHLMYHMOWHJ-UHFFFAOYSA-N 0 2 424.862 3.245 40 0 HGABLN CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Br)c2)s1 ZINC000223382277 568547179 /nfs/dbraw/zinc/54/71/79/568547179.db2.gz AVCFHPULHGYABO-UHFFFAOYSA-N 0 2 410.340 3.222 40 0 HGABLN CCCSc1nnc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)s1 ZINC000223661956 568555375 /nfs/dbraw/zinc/55/53/75/568555375.db2.gz IGHMRZHCNYWFJE-UHFFFAOYSA-N 0 2 407.926 3.281 40 0 HGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(OC)ccc3OC)s2)cc1 ZINC000225313023 568629304 /nfs/dbraw/zinc/62/93/04/568629304.db2.gz BOCFWRUOSXUPBJ-UHFFFAOYSA-N 0 2 407.473 3.032 40 0 HGABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1cccc(C)c1 ZINC000006967813 569336699 /nfs/dbraw/zinc/33/66/99/569336699.db2.gz MPBUSRKVJVWGJM-UDWIEESQSA-N 0 2 400.438 3.464 40 0 HGABLN CCOC(=O)c1ccc(NC(=O)CC2Sc3nc(-c4ccccc4)nn3C2=O)cc1 ZINC000015057259 558704504 /nfs/dbraw/zinc/70/45/04/558704504.db2.gz FOWAEPCCGIBGMM-MRXNPFEDSA-N 0 2 422.466 3.265 40 0 HGABLN CCOC(=O)c1ccc(NC(=O)CC2Sc3nc(-c4ccccc4)nn3C2=O)cc1 ZINC000015057255 558704579 /nfs/dbraw/zinc/70/45/79/558704579.db2.gz FOWAEPCCGIBGMM-INIZCTEOSA-N 0 2 422.466 3.265 40 0 HGABLN COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000000955938 558835850 /nfs/dbraw/zinc/83/58/50/558835850.db2.gz QAKSOIOWTMETSI-LFYBBSHMSA-N 0 2 413.455 3.444 40 0 HGABLN CCNC(=O)[C@@]1(Cc2ccc(-c3ccc(F)cc3)cc2)CN(C(=O)C2CC2)CCO1 ZINC000019529218 558911062 /nfs/dbraw/zinc/91/10/62/558911062.db2.gz KWDKIBULPPIFES-XMMPIXPASA-N 0 2 410.489 3.179 40 0 HGABLN CCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)C(C)(C)C)CCO1 ZINC000019529201 558911094 /nfs/dbraw/zinc/91/10/94/558911094.db2.gz ZUHYSLOPQYUZIK-DEOSSOPVSA-N 0 2 409.530 3.071 40 0 HGABLN COc1nn(Cc2cc(=O)n3[nH]cc(-c4ccc(C)cc4)c3n2)c(=O)c2ccccc21 ZINC000100223691 559132441 /nfs/dbraw/zinc/13/24/41/559132441.db2.gz DNCYMSZEQIUUNN-UHFFFAOYSA-N 0 2 413.437 3.177 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(c2ccccc2C)C1=O ZINC000101983814 560730146 /nfs/dbraw/zinc/73/01/46/560730146.db2.gz YCBZXBTZHAFZTG-CQSZACIVSA-N 0 2 402.410 3.383 40 0 HGABLN COc1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)c(OC)c1 ZINC000016147566 560859693 /nfs/dbraw/zinc/85/96/93/560859693.db2.gz CTIJHTBYKVQXCZ-UHFFFAOYSA-N 0 2 402.266 3.276 40 0 HGABLN CC(=O)N1CCCc2cc(S(=O)(=O)Nc3nnc(SC(C)C)s3)ccc21 ZINC000223337567 568545740 /nfs/dbraw/zinc/54/57/40/568545740.db2.gz DWPFJIVWIQWONB-UHFFFAOYSA-N 0 2 412.562 3.139 40 0 HGABLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3nc4c(s3)CCCC4)c(Cl)cc21 ZINC000223367663 568546705 /nfs/dbraw/zinc/54/67/05/568546705.db2.gz BVBLCLQOOQJEMY-UHFFFAOYSA-N 0 2 413.908 3.404 40 0 HGABLN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2OC)c1 ZINC000223677982 568555984 /nfs/dbraw/zinc/55/59/84/568555984.db2.gz BHRRALBRVJHEMX-UHFFFAOYSA-N 0 2 409.460 3.078 40 0 HGABLN CCSc1nnc(NS(=O)(=O)c2cc(Br)ccc2OC)s1 ZINC000224178880 568572765 /nfs/dbraw/zinc/57/27/65/568572765.db2.gz MUXUCHSXLWYBIZ-UHFFFAOYSA-N 0 2 410.340 3.222 40 0 HGABLN O=C([O-])C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1CC1=[NH+]CCc2ccccc21 ZINC000049590512 291245039 /nfs/dbraw/zinc/24/50/39/291245039.db2.gz PSXFEFIGDQPDFB-PMACEKPBSA-N 0 2 420.509 3.440 40 0 biogenic,in-vitro HGABLN CCNC(=O)[C@@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(C(=O)C2CC2)CCO1 ZINC000019529220 558911064 /nfs/dbraw/zinc/91/10/64/558911064.db2.gz DCLJRBLJPLFTJO-RUZDIDTESA-N 0 2 406.526 3.348 40 0 HGABLN CCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CN(C(=O)C(C)(C)C)CCO1 ZINC000019529200 558911142 /nfs/dbraw/zinc/91/11/42/558911142.db2.gz ZUHYSLOPQYUZIK-XMMPIXPASA-N 0 2 409.530 3.071 40 0 HGABLN Cc1c(C(=O)NCC(C)C)sc2nc3n(c(=O)c12)CCN(Cc1ccccc1)CC3 ZINC000019565184 558925162 /nfs/dbraw/zinc/92/51/62/558925162.db2.gz AXXDESZANXWULH-UHFFFAOYSA-N 0 2 424.570 3.211 40 0 HGABLN O=S(=O)(c1ccc(F)cc1)N1CCC[C@H]1c1ccnc(Nc2nccs2)n1 ZINC000072377729 558966882 /nfs/dbraw/zinc/96/68/82/558966882.db2.gz HQGJVFNBKSFWBQ-HNNXBMFYSA-N 0 2 405.480 3.342 40 0 HGABLN COc1cccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)c1 ZINC000100068960 559129492 /nfs/dbraw/zinc/12/94/92/559129492.db2.gz DRVSRBZYHVTFAN-HNNXBMFYSA-N 0 2 418.409 3.083 40 0 HGABLN CCC(CC)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](Cc2[nH]c3ccc(OC)cc3[nH+]2)C1 ZINC000514288477 560035104 /nfs/dbraw/zinc/03/51/04/560035104.db2.gz FQXFINZCJDJWBI-HOTGVXAUSA-N 0 2 401.507 3.490 40 0 biogenic,in-vitro HGABLN CCOc1cccc2sc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4C)nc21 ZINC000019715516 560875689 /nfs/dbraw/zinc/87/56/89/560875689.db2.gz CGFYTBPWGLLDBI-UHFFFAOYSA-N 0 2 403.485 3.015 40 0 HGABLN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1cccs1 ZINC000223756137 568558181 /nfs/dbraw/zinc/55/81/81/568558181.db2.gz PUEQZLXNILVGFZ-UHFFFAOYSA-N 0 2 412.489 3.489 40 0 HGABLN COC(=O)c1ccc(CS(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 ZINC000224280005 568576388 /nfs/dbraw/zinc/57/63/88/568576388.db2.gz HMIUBCVISJZSFH-UHFFFAOYSA-N 0 2 403.485 3.242 40 0 HGABLN COC(=O)c1cccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000224579733 568586037 /nfs/dbraw/zinc/58/60/37/568586037.db2.gz MPKDRBXQTALFEU-UHFFFAOYSA-N 0 2 409.876 3.446 40 0 HGABLN O=C(CSc1nnc(-c2ccc(Cl)cc2)c(=O)[nH]1)Nc1ccc2c(c1)OCO2 ZINC000016039566 569028151 /nfs/dbraw/zinc/02/81/51/569028151.db2.gz BYAVGNNVCIBHFX-UHFFFAOYSA-N 0 2 416.846 3.357 40 0 HGABLN Cc1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 ZINC000038755050 558814268 /nfs/dbraw/zinc/81/42/68/558814268.db2.gz IEMWYQHWUBOXRP-UHFFFAOYSA-N 0 2 417.512 3.133 40 0 HGABLN CCNC(=O)[C@@]1(Cc2ccccc2-c2ccsc2)CN(C(=O)C(C)C)CCO1 ZINC000019529216 558911120 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CCc1ccccc1N1C(=O)C[C@H](c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1=O ZINC000101984009 560730290 /nfs/dbraw/zinc/73/02/90/560730290.db2.gz LNAJHVVCOMEJEX-OAHLLOKOSA-N 0 2 415.453 3.372 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101983845 560730339 /nfs/dbraw/zinc/73/03/39/560730339.db2.gz BNQWBLIAYUDBTE-INIZCTEOSA-N 0 2 416.437 3.113 40 0 HGABLN CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000222558100 568518276 /nfs/dbraw/zinc/51/82/76/568518276.db2.gz SWEJOFMYWLNNTG-UHFFFAOYSA-N 0 2 424.573 3.140 40 0 HGABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1NC(C)=O ZINC000223570655 568551959 /nfs/dbraw/zinc/55/19/59/568551959.db2.gz FIIVMFUSWMLRHB-UHFFFAOYSA-N 0 2 416.550 3.054 40 0 HGABLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)c1 ZINC000225822570 568677700 /nfs/dbraw/zinc/67/77/00/568677700.db2.gz CVFRQIFTHVIWSR-UHFFFAOYSA-N 0 2 405.472 3.170 40 0 HGABLN Cc1cccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)CC(C)(C)CC(=O)[O-])n2)c1 ZINC000015675882 291242119 /nfs/dbraw/zinc/24/21/19/291242119.db2.gz GBQAQMIWQYBMGO-KRWDZBQOSA-N 0 2 423.473 3.285 40 0 biogenic,in-vitro HGABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3ccc4nc(C(C)C)sc4c3)c2=O)[nH]1 ZINC000019577121 558932948 /nfs/dbraw/zinc/93/29/48/558932948.db2.gz CEDCBWJSHIZSSP-UHFFFAOYSA-N 0 2 410.503 3.339 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100069064 559129406 /nfs/dbraw/zinc/12/94/06/559129406.db2.gz RQLHVLCBGFUEOR-AWEZNQCLSA-N 0 2 421.844 3.463 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2C)C1=O ZINC000100069107 559129582 /nfs/dbraw/zinc/12/95/82/559129582.db2.gz SPLHAQVKRFZTEL-AWEZNQCLSA-N 0 2 401.426 3.118 40 0 HGABLN COc1c(C)cccc1C(=O)N[C@H](C)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100769423 559140203 /nfs/dbraw/zinc/14/02/03/559140203.db2.gz CIZZSGPOHBOTDK-CQSZACIVSA-N 0 2 410.474 3.137 40 0 HGABLN COC(=O)c1ccc(NS(=O)(=O)c2cc(Br)ccc2OC)cc1 ZINC000007053838 560749473 /nfs/dbraw/zinc/74/94/73/560749473.db2.gz KHOAQIMMRHWXKR-UHFFFAOYSA-N 0 2 400.250 3.045 40 0 HGABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(OCC)c(Cl)c2)nc1C ZINC000223253331 568542759 /nfs/dbraw/zinc/54/27/59/568542759.db2.gz SAUGGHUHCUUJFP-UHFFFAOYSA-N 0 2 404.897 3.481 40 0 HGABLN CN(CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000028719030 571037746 /nfs/dbraw/zinc/03/77/46/571037746.db2.gz VFOHNYPDLASXDO-UHFFFAOYSA-N 0 2 415.540 3.415 40 0 HGABLN O=S(=O)([O-])c1ccc(NNc2cc(C3CC3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329036910 571308055 /nfs/dbraw/zinc/30/80/55/571308055.db2.gz RLAZZFSTIGSIDH-UHFFFAOYSA-N 0 2 403.508 3.784 40 0 HGABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-] ZINC000049590460 291240825 /nfs/dbraw/zinc/24/08/25/291240825.db2.gz WJZUDGXSSDBVMO-RDJZCZTQSA-N 0 2 400.519 3.416 40 0 biogenic,in-vitro HGABLN COc1cc2cc3[nH]cc(S(=O)(=O)Nc4cccc(Cl)c4)n3c2cc1OC ZINC000032611961 523019224 /nfs/dbraw/zinc/01/92/24/523019224.db2.gz KXLVAYGMODOZOH-UHFFFAOYSA-N 0 2 405.863 3.248 40 0 HGABLN Cc1cc(C)n(CC(=O)Nc2cccc(CCc3nc4ccccc4[nH]3)c2)c(=O)n1 ZINC000019572420 558930641 /nfs/dbraw/zinc/93/06/41/558930641.db2.gz ZEXVWSWYUULTNB-UHFFFAOYSA-N 0 2 401.470 3.160 40 0 HGABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)c1 ZINC000223277803 568543866 /nfs/dbraw/zinc/54/38/66/568543866.db2.gz HAAJQYAVYBLMPN-UHFFFAOYSA-N 0 2 409.876 3.446 40 0 HGABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 ZINC000225264591 568626640 /nfs/dbraw/zinc/62/66/40/568626640.db2.gz GUVUDUXXALYQAC-UHFFFAOYSA-N 0 2 414.512 3.441 40 0 HGABLN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c1 ZINC000225646480 568659681 /nfs/dbraw/zinc/65/96/81/568659681.db2.gz MDGVKTVLQXIWTI-UHFFFAOYSA-N 0 2 401.535 3.182 40 0 HGABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000006961667 569336163 /nfs/dbraw/zinc/33/61/63/569336163.db2.gz IVMGZZRSLNRPBK-YBFXNURJSA-N 0 2 404.401 3.295 40 0 HGABLN COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@H+](C2CC[NH+](C)CC2)C3)cc1 ZINC000096111883 291239862 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LWGIRDKQTGACFI-XEZPLFJOSA-N 0 2 402.369 3.333 40 0 HGABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(c2ccccc2C)C1=O ZINC000101983815 560730165 /nfs/dbraw/zinc/73/01/65/560730165.db2.gz YCBZXBTZHAFZTG-AWEZNQCLSA-N 0 2 402.410 3.383 40 0 HGABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)[nH]n1 ZINC000223350466 568546085 /nfs/dbraw/zinc/54/60/85/568546085.db2.gz ZDVBTYIWOKNOCQ-UHFFFAOYSA-N 0 2 418.862 3.284 40 0 HGABLN O=C([O-])CNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328960411 568969705 /nfs/dbraw/zinc/96/97/05/568969705.db2.gz AXJSWIPZVYEMME-UHFFFAOYSA-N 0 2 404.348 3.126 40 0 HGABLN COc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000006280517 569330379 /nfs/dbraw/zinc/33/03/79/569330379.db2.gz OIIRQRLVCRRUJX-OQLLNIDSSA-N 0 2 400.818 3.332 40 0 HGABLN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNCc3ccccn3)n(C)n2)cc1 ZINC000035415785 291239162 /nfs/dbraw/zinc/23/91/62/291239162.db2.gz WCHARQISNPPODC-WPYKKVEZSA-N 0 2 417.557 3.458 40 0 biogenic,in-vitro 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/nfs/dbraw/zinc/12/94/32/559129432.db2.gz VYKABTISKQLBDA-HNNXBMFYSA-N 0 2 402.410 3.383 40 0 HGABLN COc1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068935 559129451 /nfs/dbraw/zinc/12/94/51/559129451.db2.gz PGSJLHRWEIXJMJ-OAHLLOKOSA-N 0 2 418.409 3.083 40 0 HGABLN COc1ccc(CC(=O)N[C@@H](C)c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)cc1C ZINC000100769419 559140175 /nfs/dbraw/zinc/14/01/75/559140175.db2.gz TWXVPMGPAUKMJZ-HNNXBMFYSA-N 0 2 424.501 3.066 40 0 HGABLN CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)[O-])cc3)CC2)cc1 ZINC000005008306 560619771 /nfs/dbraw/zinc/61/97/71/560619771.db2.gz SBABLVWGEAJQPV-UHFFFAOYSA-N 0 2 410.470 3.317 40 0 HGABLN OC(c1cccs1)=C1[C@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011990818 560776159 /nfs/dbraw/zinc/77/61/59/560776159.db2.gz STEYOCFEPKCBKG-XUJVJEKNSA-N 0 2 404.410 3.156 40 0 HGABLN CN1C(=O)N[C@@H](c2ccc(F)cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012560857 560781812 /nfs/dbraw/zinc/78/18/12/560781812.db2.gz LWGIRDKQTGACFI-HEHGZKQESA-N 0 2 402.369 3.333 40 0 HGABLN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(Br)ccc1OC ZINC000016129163 560859751 /nfs/dbraw/zinc/85/97/51/560859751.db2.gz FDMITFXDQNWZFK-UHFFFAOYSA-N 0 2 414.277 3.435 40 0 HGABLN CSc1ccc(Cl)cc1S(=O)(=O)Nc1nc(C)c(C(=O)N(C)C)s1 ZINC000223441445 568548884 /nfs/dbraw/zinc/54/88/84/568548884.db2.gz QKEIWSWANTXBOJ-UHFFFAOYSA-N 0 2 405.954 3.329 40 0 HGABLN COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1OC ZINC000225045384 568610960 /nfs/dbraw/zinc/61/09/60/568610960.db2.gz MFSKYECLUUBWPY-UHFFFAOYSA-N 0 2 419.484 3.213 40 0 HGABLN NC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000033860669 568698466 /nfs/dbraw/zinc/69/84/66/568698466.db2.gz ATIZTELNFXGLKU-LZYBPNLTSA-N 0 2 422.828 3.287 40 0 HGABLN CC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1 ZINC000006297466 569330479 /nfs/dbraw/zinc/33/04/79/569330479.db2.gz IXIDFSNDPCHCGJ-WOJGMQOQSA-N 0 2 401.378 3.211 40 0 HGABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccccc1F 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Cc1cc(/C=C2/C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000006966496 569336580 /nfs/dbraw/zinc/33/65/80/569336580.db2.gz KASNJVYFTMOACW-NDENLUEZSA-N 0 2 400.438 3.464 40 0 HGABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3ccco3)nc(C)n2)s1 ZINC000585291645 571310027 /nfs/dbraw/zinc/31/00/27/571310027.db2.gz DWIYPUQOBQRYJE-FDMDGMSGSA-N 0 2 410.503 3.912 40 0 HGABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)s1 ZINC000225685143 519769861 /nfs/dbraw/zinc/76/98/61/519769861.db2.gz CJZWJIYFTPAYED-UHFFFAOYSA-N 0 2 416.575 3.000 40 0 HGABLN Cc1ccc(S(=O)(=O)N2CC[NH+]([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1 ZINC000408606579 557518558 /nfs/dbraw/zinc/51/85/58/557518558.db2.gz ISVPHYCSYAYPKH-HXUWFJFHSA-N 0 2 420.506 3.047 40 0 HGABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)Cc4ccccc4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514289311 560032982 /nfs/dbraw/zinc/03/29/82/560032982.db2.gz PTIFMKXMQDXDDS-ROUUACIJSA-N 0 2 421.497 3.296 40 0 biogenic,in-vitro HGABLN CCOC(=O)c1sc(NS(=O)(=O)c2cc(Cl)ccc2OCC)nc1C 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