smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([N-]N1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccncc1 ZINC000004942280 204094813 /nfs/dbraw/zinc/09/48/13/204094813.db2.gz JCKUCZOOEHAAGF-DHDCSXOGSA-N -1 3 380.454 3.109 50 10 GGCAHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000004999671 204101059 /nfs/dbraw/zinc/10/10/59/204101059.db2.gz QNKXKHJDAIGVMR-ZHZULCJRSA-N -1 3 379.416 3.347 50 10 GGCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)Nc1ccc(OC)cc1 ZINC000004999671 204101062 /nfs/dbraw/zinc/10/10/62/204101062.db2.gz QNKXKHJDAIGVMR-ZHZULCJRSA-N -1 3 379.416 3.347 50 10 GGCAHM C[C@@H]1CN(C(=O)[C@H]2CC23CCN(Cc2cc(Cl)ccc2[O-])CC3)C[C@H](C)O1 ZINC000011783581 204352741 /nfs/dbraw/zinc/35/27/41/204352741.db2.gz QYMUVGDJEJMICB-RVKKMQEKSA-N -1 3 392.927 3.284 50 10 GGCAHM C[C@@H]1CN(C(=O)[C@@H]2CC23CCN(Cc2cc(Cl)ccc2[O-])CC3)C[C@H](C)O1 ZINC000011783580 204353345 /nfs/dbraw/zinc/35/33/45/204353345.db2.gz QYMUVGDJEJMICB-DAYGRLMNSA-N -1 3 392.927 3.284 50 10 GGCAHM Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccc([O-])cc4)S3)CC2)c1 ZINC000000836494 136193066 /nfs/dbraw/zinc/19/30/66/136193066.db2.gz USBGYYPCIQKWBS-RGEXLXHISA-N -1 3 379.485 3.493 50 10 GGCAHM O=C([O-])C1(Oc2ccc3ncccc3c2)CC[NH+](Cc2ccccc2[O-])CC1 ZINC000065397711 222128289 /nfs/dbraw/zinc/12/82/89/222128289.db2.gz NHGBGSPZKPQLIV-UHFFFAOYSA-N -1 3 378.428 3.439 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccncc1 ZINC000001269229 564184964 /nfs/dbraw/zinc/18/49/64/564184964.db2.gz AVFLOVMDYULDKZ-UKTHLTGXSA-N -1 3 375.862 3.281 50 10 GGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002441986 564187260 /nfs/dbraw/zinc/18/72/60/564187260.db2.gz NUBSXTBHYKTTMW-LCYFTJDESA-N -1 3 376.484 3.303 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccccc1Cl ZINC000013228284 564274392 /nfs/dbraw/zinc/27/43/92/564274392.db2.gz NAYHRUHWFCIJES-LCYFTJDESA-N -1 3 375.862 3.281 50 10 GGCAHM C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccccc2Br)c1[O-] ZINC000019879511 564304321 /nfs/dbraw/zinc/30/43/21/564304321.db2.gz PLSPLOASFAOPPT-UHFFFAOYSA-N -1 3 380.238 3.184 50 10 GGCAHM COc1cccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@H]2CCO)c1 ZINC000104554303 570260245 /nfs/dbraw/zinc/26/02/45/570260245.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N -1 3 390.911 3.123 50 10 GGCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(C)cc43)CC2)cc1 ZINC000020717617 570275878 /nfs/dbraw/zinc/27/58/78/570275878.db2.gz KILTZWTXWBTCEG-OAQYLSRUSA-N -1 3 379.460 3.433 50 10 GGCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4c3cccc4OC)CC2)cc1 ZINC000020737597 570278138 /nfs/dbraw/zinc/27/81/38/570278138.db2.gz ZTLOGZWCCOXDLJ-OAQYLSRUSA-N -1 3 395.459 3.133 50 10 GGCAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)c2ccccc21 ZINC000013787396 570790306 /nfs/dbraw/zinc/79/03/06/570790306.db2.gz XDWDBHBLKBKVMN-SXGWCWSVSA-N -1 3 394.481 3.120 50 10 GGCAHM O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1cccc([O-])c1 ZINC000019707510 571032840 /nfs/dbraw/zinc/03/28/40/571032840.db2.gz IJBPOPLUVLYRQD-MAHQCVNESA-N -1 3 382.466 3.495 50 10 GGCAHM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)NCc1ccccc1 ZINC000019794005 1399338940 /nfs/dbraw/zinc/33/89/40/1399338940.db2.gz WRWYAHXRPFNCSF-UHFFFAOYSA-N -1 3 380.444 3.209 50 10 GGCAHM Cc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4[O-])S3)CC2)cc1 ZINC000000941933 206335400 /nfs/dbraw/zinc/33/54/00/206335400.db2.gz IFIVLPDHHWWONG-RGEXLXHISA-N -1 3 379.485 3.493 50 10 GGCAHM COc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(Br)c1[O-] ZINC000001180359 206364595 /nfs/dbraw/zinc/36/45/95/206364595.db2.gz IBUXBZRDILMVFH-UHFFFAOYSA-N -1 3 399.237 3.409 50 10 GGCAHM CCCCn1c(C)c(C(=O)OCC)c2c1ccc([O-])c2CN1CCN(C)CC1 ZINC000019372266 207119929 /nfs/dbraw/zinc/11/99/29/207119929.db2.gz UJWSRLRJLUNLAT-UHFFFAOYSA-N -1 3 387.524 3.380 50 10 GGCAHM O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccccc1[O-] ZINC000019842247 207166312 /nfs/dbraw/zinc/16/63/12/207166312.db2.gz ACFAIFGLJWGVNO-RGEXLXHISA-N -1 3 379.485 3.180 50 10 GGCAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)NC2CCCC2)CC1 ZINC000019794029 207163304 /nfs/dbraw/zinc/16/33/04/207163304.db2.gz OZDRHMOOYPCCNI-UHFFFAOYSA-N -1 3 385.508 3.257 50 10 GGCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC(C)(C)C ZINC000004736895 220757122 /nfs/dbraw/zinc/75/71/22/220757122.db2.gz GJAHXJUSJWDPLL-WJDWOHSUSA-N -1 3 386.477 3.224 50 10 GGCAHM CCN1C(=O)/C(=C\c2cc(I)ccc2[O-])SC1=S ZINC000005017624 564211478 /nfs/dbraw/zinc/21/14/78/564211478.db2.gz PIMXBBYPRRBAKO-UXBLZVDNSA-N -1 3 391.255 3.218 50 10 GGCAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)c(O)c(Sc3nc[nH]n3)c2)cc1 ZINC000005447760 564216607 /nfs/dbraw/zinc/21/66/07/564216607.db2.gz UXBFARSDXQIJPO-UHFFFAOYSA-N -1 3 376.463 3.079 50 10 GGCAHM O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000006132972 564221675 /nfs/dbraw/zinc/22/16/75/564221675.db2.gz CGJPHGYUSPLKSY-MDWZMJQESA-N -1 3 376.484 3.294 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccncc1 ZINC000013532886 564277451 /nfs/dbraw/zinc/27/74/51/564277451.db2.gz AVFLOVMDYULDKZ-LCYFTJDESA-N -1 3 375.862 3.281 50 10 GGCAHM Cc1cc(C(=O)N2CCC[C@@H](c3cc(=O)[n-]cn3)C2)c(C)n1-c1ccccc1 ZINC000216043138 570295306 /nfs/dbraw/zinc/29/53/06/570295306.db2.gz OWMXIYPMOYMCDE-QGZVFWFLSA-N -1 3 376.460 3.197 50 10 GGCAHM Cc1cc(C(=O)N2CCC[C@H](c3cc(=O)[n-]cn3)C2)c(C)n1-c1ccccc1 ZINC000216043093 570295340 /nfs/dbraw/zinc/29/53/40/570295340.db2.gz OWMXIYPMOYMCDE-KRWDZBQOSA-N -1 3 376.460 3.197 50 10 GGCAHM COc1ccc(N2CCN(c3nc(-c4ccc(C)cc4)cc(=O)[n-]3)CC2)cc1 ZINC000009355725 570555908 /nfs/dbraw/zinc/55/59/08/570555908.db2.gz CQYACVHYOXXSDB-UHFFFAOYSA-N -1 3 376.460 3.081 50 10 GGCAHM Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)CC1 ZINC000005521746 570626006 /nfs/dbraw/zinc/62/60/06/570626006.db2.gz IOGJVTZOCMBWTG-XMHGGMMESA-N -1 3 379.485 3.493 50 10 GGCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013582955 570760443 /nfs/dbraw/zinc/76/04/43/570760443.db2.gz CDDLFXDKCXDPNN-NJDAHSKKSA-N -1 3 386.407 3.443 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1cccnc1 ZINC000013692332 570776232 /nfs/dbraw/zinc/77/62/32/570776232.db2.gz VGKHTCLENLDPKJ-YBEGLDIGSA-N -1 3 392.465 3.176 50 10 GGCAHM CN1CCN([C@@H](CC(=O)Nc2ccc(/N=N\c3ccccc3)cc2)C(=O)[O-])CC1 ZINC000101090873 570806515 /nfs/dbraw/zinc/80/65/15/570806515.db2.gz ALJFYISMCGVBJZ-OAFDPHIXSA-N -1 3 395.463 3.131 50 10 GGCAHM Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc([O-])cc4)C3=N)S2)c1 ZINC000004679652 570825827 /nfs/dbraw/zinc/82/58/27/570825827.db2.gz BIMZAYVPCPEBIC-VGZNWPKRSA-N -1 3 392.440 3.399 50 10 GGCAHM O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1ccccc1[O-] ZINC000016922198 210198471 /nfs/dbraw/zinc/19/84/71/210198471.db2.gz OQLQZGPFHWRIHH-DHDCSXOGSA-N -1 3 388.445 3.371 50 10 GGCAHM CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1 ZINC000016769982 210197258 /nfs/dbraw/zinc/19/72/58/210197258.db2.gz ZUYBFIQMXVYJCI-WJDWOHSUSA-N -1 3 399.497 3.004 50 10 GGCAHM O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccccc1[O-] ZINC000015401545 210156724 /nfs/dbraw/zinc/15/67/24/210156724.db2.gz ACFAIFGLJWGVNO-XMHGGMMESA-N -1 3 379.485 3.180 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1ccncc1 ZINC000013721265 210084284 /nfs/dbraw/zinc/08/42/84/210084284.db2.gz PFWYILKDNOAKJP-WJDWOHSUSA-N -1 3 392.465 3.176 50 10 GGCAHM [O-]c1cc2c(cc1[C@H](c1ccc(Br)cc1)N1CCOCC1)OCO2 ZINC000020728609 210357872 /nfs/dbraw/zinc/35/78/72/210357872.db2.gz AAKIPBIAIDYPLP-SFHVURJKSA-N -1 3 392.249 3.305 50 10 GGCAHM O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccccc1[O-] ZINC000020065893 210313870 /nfs/dbraw/zinc/31/38/70/210313870.db2.gz JYHCUQSIVWJUHO-SXGWCWSVSA-N -1 3 395.465 3.420 50 10 GGCAHM COc1ccccc1CN1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019792256 210298448 /nfs/dbraw/zinc/29/84/48/210298448.db2.gz JBWBMQSYTWNWEO-UHFFFAOYSA-N -1 3 391.309 3.481 50 10 GGCAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794020 210298253 /nfs/dbraw/zinc/29/82/53/210298253.db2.gz ATDCFPVVNXUWOT-UHFFFAOYSA-N -1 3 393.487 3.124 50 10 GGCAHM COc1ccc(OC)c([C@@H](O)c2coc3ccc([O-])c(CN4CCOCC4)c32)c1 ZINC000019782314 210296255 /nfs/dbraw/zinc/29/62/55/210296255.db2.gz OYQPVPVZRXYJSS-JOCHJYFZSA-N -1 3 399.443 3.070 50 10 GGCAHM Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)CC1 ZINC000000836503 136193011 /nfs/dbraw/zinc/19/30/11/136193011.db2.gz NCWXHLONNZDQPF-RGEXLXHISA-N -1 3 379.485 3.493 50 10 GGCAHM C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccc(Br)cc2)c1[O-] ZINC000025559217 564339907 /nfs/dbraw/zinc/33/99/07/564339907.db2.gz VFTNDVWEORYJEL-UHFFFAOYSA-N -1 3 380.238 3.184 50 10 GGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000006166099 570279281 /nfs/dbraw/zinc/27/92/81/570279281.db2.gz YTWCEHAHRLGGQB-XNTDXEJSSA-N -1 3 388.445 3.381 50 10 GGCAHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000004999670 570393033 /nfs/dbraw/zinc/39/30/33/570393033.db2.gz YGQZLKIEZNKRKA-MOSHPQCFSA-N -1 3 397.406 3.486 50 10 GGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\C=C\c2ccco2)SC1=S ZINC000012492103 570674743 /nfs/dbraw/zinc/67/47/43/570674743.db2.gz OTIMUWLKVAQKPU-SQXCIYSKSA-N -1 3 386.454 3.391 50 10 GGCAHM COc1ccc(F)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCCC2)cc1 ZINC000065364648 570761046 /nfs/dbraw/zinc/76/10/46/570761046.db2.gz XHATZEIAPRVIQR-AWEZNQCLSA-N -1 3 378.469 3.474 50 10 GGCAHM Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccccc4[O-])S3)CC2)cc1 ZINC000005851654 570797244 /nfs/dbraw/zinc/79/72/44/570797244.db2.gz IFIVLPDHHWWONG-XMHGGMMESA-N -1 3 379.485 3.493 50 10 GGCAHM Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000101652392 570828632 /nfs/dbraw/zinc/82/86/32/570828632.db2.gz AFHLLSOQRJRLCN-YRNVUSSQSA-N -1 3 388.218 3.150 50 10 GGCAHM O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000001858222 212258893 /nfs/dbraw/zinc/25/88/93/212258893.db2.gz CGJPHGYUSPLKSY-JYRVWZFOSA-N -1 3 376.484 3.294 50 10 GGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001826658 212257050 /nfs/dbraw/zinc/25/70/50/212257050.db2.gz IZRHCKWNRPLVBG-GDNBJRDFSA-N -1 3 388.445 3.381 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccncc1 ZINC000001788117 212256633 /nfs/dbraw/zinc/25/66/33/212256633.db2.gz XRBNTOTWUMZHDY-UKTHLTGXSA-N -1 3 375.862 3.281 50 10 GGCAHM O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000001274954 212233721 /nfs/dbraw/zinc/23/37/21/212233721.db2.gz ADVASRMVMYKDMA-AQTBWJFISA-N -1 3 383.448 3.324 50 10 GGCAHM COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3[O-])C[C@@H]21 ZINC000010214456 212236653 /nfs/dbraw/zinc/23/66/53/212236653.db2.gz DBRYTMITTJYGIA-SFHVURJKSA-N -1 3 379.460 3.366 50 10 GGCAHM COc1ccc(-c2c(C)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2=O)cc1 ZINC000020605071 212152320 /nfs/dbraw/zinc/15/23/20/212152320.db2.gz BOAYRVJVVVUTPN-UHFFFAOYSA-N -1 3 394.471 3.230 50 10 GGCAHM O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2ccc([O-])c(O)c2o1 ZINC000054219979 212131952 /nfs/dbraw/zinc/13/19/52/212131952.db2.gz IXFSHHDRVOOJGA-UHFFFAOYSA-N -1 3 386.835 3.180 50 10 biogenic GGCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C)CC4)c23)cc1 ZINC000218127379 212113967 /nfs/dbraw/zinc/11/39/67/212113967.db2.gz RMWIVORSAIIDAU-UHFFFAOYSA-N -1 3 380.444 3.125 50 10 biogenic GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1cccnc1 ZINC000013532610 221271708 /nfs/dbraw/zinc/27/17/08/221271708.db2.gz QVSSKCNZNMAARB-JYRVWZFOSA-N -1 3 375.862 3.281 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1ccncc1 ZINC000013534330 221272299 /nfs/dbraw/zinc/27/22/99/221272299.db2.gz XRBNTOTWUMZHDY-LCYFTJDESA-N -1 3 375.862 3.281 50 10 GGCAHM O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccc([O-])cc1 ZINC000013839757 221292191 /nfs/dbraw/zinc/29/21/91/221292191.db2.gz FZAZJEGYSQLMGX-XMHGGMMESA-N -1 3 379.485 3.180 50 10 GGCAHM Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4[O-])S3)CC2)c1 ZINC000000941929 136193018 /nfs/dbraw/zinc/19/30/18/136193018.db2.gz OKSDVSJFWRDIFF-RGEXLXHISA-N -1 3 379.485 3.493 50 10 GGCAHM COC(=O)Cc1c(C)c2ccc([O-])c(CN(C)Cc3ccccc3)c2oc1=O ZINC000085879929 222324741 /nfs/dbraw/zinc/32/47/41/222324741.db2.gz WQIYKDMALCBQJY-UHFFFAOYSA-N -1 3 381.428 3.155 50 10 biogenic GGCAHM COc1cc(Br)cc(CN2CCN(c3ccccc3)CC2)c1[O-] ZINC000004980928 564210516 /nfs/dbraw/zinc/21/05/16/564210516.db2.gz OLOORPWJXUVLHY-UHFFFAOYSA-N -1 3 377.282 3.486 50 10 GGCAHM COc1cc(Br)cc(CN2CCN(Cc3ccccc3)CC2)c1[O-] ZINC000019633485 564302839 /nfs/dbraw/zinc/30/28/39/564302839.db2.gz RURSRGUSGVRRSX-UHFFFAOYSA-N -1 3 391.309 3.481 50 10 GGCAHM COc1cccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)c1 ZINC000019362125 564303453 /nfs/dbraw/zinc/30/34/53/564303453.db2.gz MDVAHUGCCUVBPY-UHFFFAOYSA-N -1 3 391.309 3.481 50 10 GGCAHM CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCN(C)CC2)c1[O-] ZINC000020229609 570249088 /nfs/dbraw/zinc/24/90/88/570249088.db2.gz LEKRUGVRIYDHSO-UHFFFAOYSA-N -1 3 378.472 3.475 50 10 GGCAHM O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccc([O-])cc1 ZINC000020264950 570250654 /nfs/dbraw/zinc/25/06/54/570250654.db2.gz BGIOAVKBBPKLAU-SXGWCWSVSA-N -1 3 395.465 3.420 50 10 GGCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000020727658 570277021 /nfs/dbraw/zinc/27/70/21/570277021.db2.gz ILZWJKYWQYNPEW-NRFANRHFSA-N -1 3 395.459 3.133 50 10 GGCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000020727655 570277066 /nfs/dbraw/zinc/27/70/66/570277066.db2.gz ILZWJKYWQYNPEW-OAQYLSRUSA-N -1 3 395.459 3.133 50 10 GGCAHM Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc([O-])cc4)S3)CC2)cc1 ZINC000004834606 570310393 /nfs/dbraw/zinc/31/03/93/570310393.db2.gz YMKCBMCTMGHJLZ-XMHGGMMESA-N -1 3 379.485 3.493 50 10 GGCAHM COc1cccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C)CC4)c23)c1 ZINC000604419612 570363428 /nfs/dbraw/zinc/36/34/28/570363428.db2.gz JZJHUOCHMKQOJT-UHFFFAOYSA-N -1 3 380.444 3.125 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1cccnc1 ZINC000004942281 570377496 /nfs/dbraw/zinc/37/74/96/570377496.db2.gz AERWNGRBHRGSSU-NVNXTCNLSA-N -1 3 380.454 3.109 50 10 GGCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000103077016 570875175 /nfs/dbraw/zinc/87/51/75/570875175.db2.gz CDDLFXDKCXDPNN-PWRODBHTSA-N -1 3 386.407 3.443 50 10 GGCAHM O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000023115531 570908592 /nfs/dbraw/zinc/90/85/92/570908592.db2.gz LJMABELPNXEOFV-UYRXBGFRSA-N -1 3 397.475 3.319 50 10 GGCAHM O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc21 ZINC000004380271 204041958 /nfs/dbraw/zinc/04/19/58/204041958.db2.gz JGCHALMDVIONKB-UHFFFAOYSA-N -1 3 381.384 3.402 50 10 GGCAHM Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)CC1 ZINC000005705516 204147096 /nfs/dbraw/zinc/14/70/96/204147096.db2.gz NCWXHLONNZDQPF-XMHGGMMESA-N -1 3 379.485 3.493 50 10 GGCAHM O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccccc1[O-] ZINC000009190110 204301853 /nfs/dbraw/zinc/30/18/53/204301853.db2.gz RMVUNLMQRHGKKZ-AQTBWJFISA-N -1 3 383.448 3.324 50 10 GGCAHM CC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213918 204330984 /nfs/dbraw/zinc/33/09/84/204330984.db2.gz RGIIZFKPBUHKHM-IBGZPJMESA-N -1 3 377.444 3.274 50 10 GGCAHM [O-]c1ccc(Cl)cc1CN1CCc2nnc(CCc3ccccc3)n2CC1 ZINC000012079650 204370901 /nfs/dbraw/zinc/37/09/01/204370901.db2.gz NKUMCSPTKWGCEX-UHFFFAOYSA-N -1 3 382.895 3.481 50 10 GGCAHM COc1ccc2cc([C@H]3CN(C(=O)c4cccc(O)c4[O-])CCO3)ccc2c1 ZINC000071746624 205289194 /nfs/dbraw/zinc/28/91/94/205289194.db2.gz MHZGTXZCGFCCAZ-HXUWFJFHSA-N -1 3 379.412 3.473 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccccc1Cl ZINC000013534690 564277490 /nfs/dbraw/zinc/27/74/90/564277490.db2.gz IKFMTUIKZJWZRD-LCYFTJDESA-N -1 3 375.862 3.281 50 10 GGCAHM CCCOc1ccc(Br)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000013893397 564278453 /nfs/dbraw/zinc/27/84/53/564278453.db2.gz JNFBBXFGJQQYOS-JYRVWZFOSA-N -1 3 383.267 3.344 50 10 GGCAHM CN1CCCN(Cc2cc(Br)cc(Br)c2[O-])CC1 ZINC000019633960 564303540 /nfs/dbraw/zinc/30/35/40/564303540.db2.gz FFNRHQQYFTXTMS-UHFFFAOYSA-N -1 3 378.108 3.055 50 10 GGCAHM COc1ccc(OC)c([C@H](O)c2coc3ccc([O-])c(CN4CCOCC4)c32)c1 ZINC000019782315 570218813 /nfs/dbraw/zinc/21/88/13/570218813.db2.gz OYQPVPVZRXYJSS-QFIPXVFZSA-N -1 3 399.443 3.070 50 10 GGCAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794013 570219584 /nfs/dbraw/zinc/21/95/84/570219584.db2.gz SQXDVZLQBMZTMB-UHFFFAOYSA-N -1 3 379.460 3.447 50 10 GGCAHM [O-]c1ccc(Cl)cc1CN1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000019840070 570224763 /nfs/dbraw/zinc/22/47/63/570224763.db2.gz WVFITOUIYYBHEK-KRWDZBQOSA-N -1 3 396.865 3.393 50 10 GGCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000001121799 570243812 /nfs/dbraw/zinc/24/38/12/570243812.db2.gz PTOJFFRHURENIX-YVLHZVERSA-N -1 3 397.412 3.280 50 10 GGCAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000001133774 570246686 /nfs/dbraw/zinc/24/66/86/570246686.db2.gz FAOPHDVDOVNKDM-YVLHZVERSA-N -1 3 397.412 3.280 50 10 GGCAHM COc1cccc(-c2ccc([O-])c(CN3CCN(C(=O)c4ccco4)CC3)c2)n1 ZINC000020535279 570265748 /nfs/dbraw/zinc/26/57/48/570265748.db2.gz UQUYNEAJULLUPS-UHFFFAOYSA-N -1 3 393.443 3.014 50 10 GGCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4ccc(C)cc43)CC2)cc1 ZINC000020717621 570275752 /nfs/dbraw/zinc/27/57/52/570275752.db2.gz KILTZWTXWBTCEG-NRFANRHFSA-N -1 3 379.460 3.433 50 10 GGCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC2)cc1 ZINC000020720312 570276079 /nfs/dbraw/zinc/27/60/79/570276079.db2.gz RRFVBHDKCDTKRV-HXUWFJFHSA-N -1 3 383.423 3.264 50 10 GGCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4c3cccc4OC)CC2)cc1 ZINC000020737601 570278106 /nfs/dbraw/zinc/27/81/06/570278106.db2.gz ZTLOGZWCCOXDLJ-NRFANRHFSA-N -1 3 395.459 3.133 50 10 GGCAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)cc2[nH]1 ZINC000013564315 570758867 /nfs/dbraw/zinc/75/88/67/570758867.db2.gz ASZKAHHFKXFVGD-ZROIWOOFSA-N -1 3 395.806 3.104 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1ccncc1 ZINC000013732357 570783139 /nfs/dbraw/zinc/78/31/39/570783139.db2.gz PZLWLFZCQRPENE-LFIBNONCSA-N -1 3 392.465 3.176 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1cccnc1 ZINC000013734660 570784145 /nfs/dbraw/zinc/78/41/45/570784145.db2.gz WEZUUICXEBFFLL-GDNBJRDFSA-N -1 3 392.465 3.176 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1ccncc1 ZINC000013734773 570784178 /nfs/dbraw/zinc/78/41/78/570784178.db2.gz FFQZJGBBXNNIJL-WJDWOHSUSA-N -1 3 392.465 3.176 50 10 GGCAHM COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4CN(C)C)c(=O)oc21 ZINC000002112880 570950700 /nfs/dbraw/zinc/95/07/00/570950700.db2.gz WGYPLALZMQBKGL-UHFFFAOYSA-N -1 3 393.395 3.342 50 10 biogenic GGCAHM CC(NCc1ccc2c(c1)OCO2)=C1C(C)=NN(c2nc3ccccc3[n-]2)C1=O ZINC000018254540 570952631 /nfs/dbraw/zinc/95/26/31/570952631.db2.gz ZSRKTOKAIMIIFR-XDHOZWIPSA-N -1 3 389.415 3.078 50 10 GGCAHM O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccc1[O-] ZINC000001286741 570954316 /nfs/dbraw/zinc/95/43/16/570954316.db2.gz ARRPPSUIGOEQLR-DHDCSXOGSA-N -1 3 388.445 3.371 50 10 GGCAHM Cc1c2ccc([O-])c(CN3CCN(C)CC3)c2oc(=O)c1Cc1ccccc1 ZINC000019369816 570980582 /nfs/dbraw/zinc/98/05/82/570980582.db2.gz MNACPHVXJWATKD-UHFFFAOYSA-N -1 3 378.472 3.145 50 10 biogenic GGCAHM COc1ccc(N2CCN(Cc3cc(=O)oc4c(C)c([O-])ccc34)CC2)cc1 ZINC000054105934 206279207 /nfs/dbraw/zinc/27/92/07/206279207.db2.gz HBXQWBVMQHYSBB-UHFFFAOYSA-N -1 3 380.444 3.138 50 10 biogenic GGCAHM COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(Br)c1[O-] ZINC000000709402 206318194 /nfs/dbraw/zinc/31/81/94/206318194.db2.gz YCULYGKLZGXTTF-UHFFFAOYSA-N -1 3 397.221 3.307 50 10 GGCAHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=S ZINC000001164021 206361842 /nfs/dbraw/zinc/36/18/42/206361842.db2.gz XNSVOPIGRHEDAH-POHAHGRESA-N -1 3 391.255 3.218 50 10 GGCAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)c2ccccc21 ZINC000005478448 206615232 /nfs/dbraw/zinc/61/52/32/206615232.db2.gz KQYHNGUFOROKOJ-YBEGLDIGSA-N -1 3 394.481 3.120 50 10 GGCAHM CN(C)c1ccc(/C=C2\C(=N)N3N=C(c4ccc([O-])cc4)SC3=NC2=O)cc1 ZINC000018066409 207092989 /nfs/dbraw/zinc/09/29/89/207092989.db2.gz PZFZBBVLSZHBMZ-SUIAZJLOSA-N -1 3 391.456 3.126 50 10 GGCAHM [O-]c1ccccc1C1N2CC3(c4ccccc4)CN1CC(c1ccccc1)(C2)C3O ZINC000019332160 207116048 /nfs/dbraw/zinc/11/60/48/207116048.db2.gz JJJXYKAKMZKDGL-UHFFFAOYSA-N -1 3 398.506 3.273 50 10 GGCAHM O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1cccc([O-])c1 ZINC000019618565 207144695 /nfs/dbraw/zinc/14/46/95/207144695.db2.gz BFTKYFIVIBYJGU-SXGWCWSVSA-N -1 3 395.465 3.420 50 10 GGCAHM [O-]c1ccc(Cl)cc1CN1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000019840068 207167113 /nfs/dbraw/zinc/16/71/13/207167113.db2.gz WVFITOUIYYBHEK-QGZVFWFLSA-N -1 3 396.865 3.393 50 10 GGCAHM COc1ccc(CN2CCN(Cc3cc(Br)ccc3[O-])CC2)cc1 ZINC000019791423 207161572 /nfs/dbraw/zinc/16/15/72/207161572.db2.gz ZPMOZERJFLKXBU-UHFFFAOYSA-N -1 3 391.309 3.481 50 10 GGCAHM CCC1=NN2C(=NC(=O)/C(=C/c3cc(Br)ccc3[O-])C2=N)S1 ZINC000019794519 207162232 /nfs/dbraw/zinc/16/22/32/207162232.db2.gz RPYFVQGSITXYCC-OCFSITRASA-N -1 3 379.239 3.184 50 10 GGCAHM O=C(c1cccs1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019899299 207169887 /nfs/dbraw/zinc/16/98/87/207169887.db2.gz MTLWOKKTBRYMBZ-UHFFFAOYSA-N -1 3 381.295 3.174 50 10 GGCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000020722271 207209913 /nfs/dbraw/zinc/20/99/13/207209913.db2.gz VOKIHLPLKKUGEY-NRFANRHFSA-N -1 3 379.460 3.433 50 10 GGCAHM [O-]c1cc2c(cc1[C@@H](c1ccc(Br)cc1)N1CCOCC1)OCO2 ZINC000020728613 207212427 /nfs/dbraw/zinc/21/24/27/207212427.db2.gz AAKIPBIAIDYPLP-GOSISDBHSA-N -1 3 392.249 3.305 50 10 GGCAHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCCC2)cc1 ZINC000065364719 136163679 /nfs/dbraw/zinc/16/36/79/136163679.db2.gz SNPWXFSYFQKFLA-UHFFFAOYSA-N -1 3 378.469 3.303 50 10 GGCAHM COc1ccccc1N1CCN(Cc2c([O-])ccc3c(C)c(C)c(=O)oc32)CC1 ZINC000095473240 136179362 /nfs/dbraw/zinc/17/93/62/136179362.db2.gz RKSMTWCXERRZGY-UHFFFAOYSA-N -1 3 394.471 3.446 50 10 GGCAHM CC(C)C1=NN2C(=NC(=O)/C(=C\c3cc(Br)ccc3[O-])C2=N)S1 ZINC000004664743 564205126 /nfs/dbraw/zinc/20/51/26/564205126.db2.gz QSHPUBFBPSMSIC-PZDRNHEUSA-N -1 3 393.266 3.430 50 10 GGCAHM O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1[O-])N1Cc2ccccc2C1=O ZINC000575624026 570371509 /nfs/dbraw/zinc/37/15/09/570371509.db2.gz YTUFHOKUFOQRDF-MRXNPFEDSA-N -1 3 383.404 3.324 50 10 in-vitro GGCAHM Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc([O-])cc4)S3)CC2)c1 ZINC000005577978 570659890 /nfs/dbraw/zinc/65/98/90/570659890.db2.gz USBGYYPCIQKWBS-XMHGGMMESA-N -1 3 379.485 3.493 50 10 GGCAHM CN(Cc1nnc(SCCOc2ccccc2)n1C)Cc1ccccc1[O-] ZINC000055119398 570683599 /nfs/dbraw/zinc/68/35/99/570683599.db2.gz LZEFHCKJZRESEG-UHFFFAOYSA-N -1 3 384.505 3.324 50 10 GGCAHM Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013573509 570759627 /nfs/dbraw/zinc/75/96/27/570759627.db2.gz WUKZKJNUFQEARN-DHDCSXOGSA-N -1 3 399.453 3.449 50 10 GGCAHM COc1ccc(F)cc1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCCC2)cc1 ZINC000065364649 570761201 /nfs/dbraw/zinc/76/12/01/570761201.db2.gz XHATZEIAPRVIQR-CQSZACIVSA-N -1 3 378.469 3.474 50 10 GGCAHM Cn1c2ccccc2nc1-c1cc2n(n1)CCN(Cc1cc(F)ccc1[O-])C2 ZINC000065432313 570768664 /nfs/dbraw/zinc/76/86/64/570768664.db2.gz KCMOYDBZDZJPHY-UHFFFAOYSA-N -1 3 377.423 3.297 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1cccnc1 ZINC000013684478 570773776 /nfs/dbraw/zinc/77/37/76/570773776.db2.gz BGKHVJSQAJINKN-MHWRWJLKSA-N -1 3 392.465 3.176 50 10 GGCAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2[nH]1 ZINC000002738906 1398317983 /nfs/dbraw/zinc/31/79/83/1398317983.db2.gz DTXDJKLZPQPXLV-ZROIWOOFSA-N -1 3 395.806 3.104 50 10 GGCAHM COc1cc(Br)cc([C@@H]2NC(=N)Nc3nc4ccccc4n32)c1[O-] ZINC000018218194 210218954 /nfs/dbraw/zinc/21/89/54/210218954.db2.gz FCPBUDBBAKOAKP-CQSZACIVSA-N -1 3 388.225 3.010 50 10 GGCAHM CCOC(=O)N1CCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2[O-])CC1 ZINC000015002029 210144003 /nfs/dbraw/zinc/14/40/03/210144003.db2.gz VGOCLEROLYRDKH-UHFFFAOYSA-N -1 3 384.432 3.062 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1cccnc1 ZINC000013692762 210081637 /nfs/dbraw/zinc/08/16/37/210081637.db2.gz SHUDYLUDGDUQNH-YBEGLDIGSA-N -1 3 392.465 3.176 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1ccncc1 ZINC000013689439 210079627 /nfs/dbraw/zinc/07/96/27/210079627.db2.gz OPDAWAUVJXUINV-PTNGSMBKSA-N -1 3 392.465 3.176 50 10 GGCAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000013582958 210070640 /nfs/dbraw/zinc/07/06/40/210070640.db2.gz CDDLFXDKCXDPNN-QHAWAJNXSA-N -1 3 386.407 3.443 50 10 GGCAHM CCCN1C(=O)C(=Cc2cc(Br)c([O-])c(OCC)c2)NC1=S ZINC000003667799 209451759 /nfs/dbraw/zinc/45/17/59/209451759.db2.gz WGRFPYHCFIXHJQ-XFFZJAGNSA-N -1 3 385.283 3.021 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001848898 209341762 /nfs/dbraw/zinc/34/17/62/209341762.db2.gz ZCILPGAFEZLHDL-WQLSENKSSA-N -1 3 391.455 3.203 50 10 GGCAHM COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccccc3[O-])C[C@H]21 ZINC000010214460 209321360 /nfs/dbraw/zinc/32/13/60/209321360.db2.gz DBRYTMITTJYGIA-GOSISDBHSA-N -1 3 379.460 3.366 50 10 GGCAHM COc1ccc(N2CCN([C@@H](C(=O)[O-])c3c(C)[nH]c4ccccc43)CC2)cc1 ZINC000020722268 210357623 /nfs/dbraw/zinc/35/76/23/210357623.db2.gz VOKIHLPLKKUGEY-OAQYLSRUSA-N -1 3 379.460 3.433 50 10 GGCAHM COc1ccc(N2CCN([C@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC2)cc1 ZINC000020720316 210357167 /nfs/dbraw/zinc/35/71/67/210357167.db2.gz RRFVBHDKCDTKRV-FQEVSTJZSA-N -1 3 383.423 3.264 50 10 GGCAHM Cc1c([O-])c(CN2CCN(C)CC2)cc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000020625266 210354037 /nfs/dbraw/zinc/35/40/37/210354037.db2.gz FRFZBWZEROHTFM-UHFFFAOYSA-N -1 3 392.499 3.454 50 10 GGCAHM O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000019841901 210301194 /nfs/dbraw/zinc/30/11/94/210301194.db2.gz FZAZJEGYSQLMGX-RGEXLXHISA-N -1 3 379.485 3.180 50 10 GGCAHM Cc1oc2ccc([O-])c(CN3CCN(C)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794019 210297171 /nfs/dbraw/zinc/29/71/71/210297171.db2.gz FTCDLLRIFNIDNF-UHFFFAOYSA-N -1 3 385.508 3.257 50 10 GGCAHM O=C(c1ccccc1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019791396 210295692 /nfs/dbraw/zinc/29/56/92/210295692.db2.gz SUJJCNSTMBUBOP-UHFFFAOYSA-N -1 3 375.266 3.113 50 10 GGCAHM Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)CC1 ZINC000000836497 136193061 /nfs/dbraw/zinc/19/30/61/136193061.db2.gz IOGJVTZOCMBWTG-RGEXLXHISA-N -1 3 379.485 3.493 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C\c2ccccn2)SC1=S)c1ccccc1Cl ZINC000005128942 564213303 /nfs/dbraw/zinc/21/33/03/564213303.db2.gz IKFMTUIKZJWZRD-UKTHLTGXSA-N -1 3 375.862 3.281 50 10 GGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000005996943 564220810 /nfs/dbraw/zinc/22/08/10/564220810.db2.gz NUBSXTBHYKTTMW-UKTHLTGXSA-N -1 3 376.484 3.303 50 10 GGCAHM O=c1c2ccc([O-])c(CNCCO)c2oc(C(F)(F)F)c1-c1ccc(F)cc1 ZINC000023127141 570345472 /nfs/dbraw/zinc/34/54/72/570345472.db2.gz COSCAVDGHKBDAW-UHFFFAOYSA-N -1 3 397.324 3.405 50 10 GGCAHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000004999672 570423026 /nfs/dbraw/zinc/42/30/26/570423026.db2.gz FKGYVGDRTRZRSH-MOSHPQCFSA-N -1 3 397.406 3.486 50 10 GGCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)Nc1ccc(OC)cc1 ZINC000004999672 570423031 /nfs/dbraw/zinc/42/30/31/570423031.db2.gz FKGYVGDRTRZRSH-MOSHPQCFSA-N -1 3 397.406 3.486 50 10 GGCAHM O=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccc([O-])cc1 ZINC000012628041 570692352 /nfs/dbraw/zinc/69/23/52/570692352.db2.gz PEZKUDLLGKVRNY-AQTBWJFISA-N -1 3 383.448 3.324 50 10 GGCAHM CN1CCN([C@H](CC(=O)Nc2ccc(/N=N\c3ccccc3)cc2)C(=O)[O-])CC1 ZINC000101090876 570806661 /nfs/dbraw/zinc/80/66/61/570806661.db2.gz ALJFYISMCGVBJZ-QNBCRBJRSA-N -1 3 395.463 3.131 50 10 GGCAHM N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SC(COc3ccccc3)=NN21 ZINC000004524362 570843521 /nfs/dbraw/zinc/84/35/21/570843521.db2.gz GJOQAKSQXKPCCU-CKLXWILVSA-N -1 3 378.413 3.090 50 10 GGCAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000103081400 570875639 /nfs/dbraw/zinc/87/56/39/570875639.db2.gz CDDLFXDKCXDPNN-PCCBWWKXSA-N -1 3 386.407 3.443 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc3cccnc3c2)SC1=S)c1cccnc1 ZINC000057434728 1407617901 /nfs/dbraw/zinc/61/79/01/1407617901.db2.gz SCSIBXBWFFLLFM-YBEGLDIGSA-N -1 3 392.465 3.176 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2cccs2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001839892 212258253 /nfs/dbraw/zinc/25/82/53/212258253.db2.gz VESXPXYERDSYTF-WQLSENKSSA-N -1 3 391.455 3.203 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1cccnc1 ZINC000001107737 212218028 /nfs/dbraw/zinc/21/80/28/212218028.db2.gz JSQPWNVDEYPGIU-JYRVWZFOSA-N -1 3 375.862 3.281 50 10 GGCAHM CCN1CCN(Cc2c([O-])ccc3cc(-c4ccc(OC)cc4)c(=O)oc32)CC1 ZINC000020605113 212150636 /nfs/dbraw/zinc/15/06/36/212150636.db2.gz JIJNZIHKDDITLD-UHFFFAOYSA-N -1 3 394.471 3.312 50 10 GGCAHM CCc1cc2c(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1[O-] ZINC000054147537 212131263 /nfs/dbraw/zinc/13/12/63/212131263.db2.gz OMMKLWMWENJQGN-UHFFFAOYSA-N -1 3 394.471 3.392 50 10 GGCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCC(C)C ZINC000009060363 221069489 /nfs/dbraw/zinc/06/94/89/221069489.db2.gz WBCNLYFIJKWQRW-ATVHPVEESA-N -1 3 386.477 3.082 50 10 GGCAHM O=C([N-]N1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccccc1Cl ZINC000013283174 221264658 /nfs/dbraw/zinc/26/46/58/221264658.db2.gz JGSGNJFMHFRFTB-JYRVWZFOSA-N -1 3 375.862 3.281 50 10 GGCAHM Cn1cccc1/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Cl)C1=O ZINC000013483290 221270227 /nfs/dbraw/zinc/27/02/27/221270227.db2.gz ZYHGDHUDDMHYAE-LCYFTJDESA-N -1 3 377.878 3.225 50 10 GGCAHM COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CN3CCCCC3)c2oc1=O ZINC000013655583 221279704 /nfs/dbraw/zinc/27/97/04/221279704.db2.gz CGWDLTNWGQNLSZ-UHFFFAOYSA-N -1 3 379.840 3.162 50 10 GGCAHM COc1ccc2cc([C@@H]3CN(C(=O)c4cccc(O)c4[O-])CCO3)ccc2c1 ZINC000071746623 222187062 /nfs/dbraw/zinc/18/70/62/222187062.db2.gz MHZGTXZCGFCCAZ-FQEVSTJZSA-N -1 3 379.412 3.473 50 10 GGCAHM Cn1cccc1/C=C1/SC(=S)N([N-]C(=O)c2ccccc2Cl)C1=O ZINC000002418213 564187460 /nfs/dbraw/zinc/18/74/60/564187460.db2.gz ZYHGDHUDDMHYAE-UKTHLTGXSA-N -1 3 377.878 3.225 50 10 GGCAHM COC(=O)c1ccc(C(=O)OC)c(NCc2cc(Br)ccc2[O-])c1 ZINC000044836180 564474211 /nfs/dbraw/zinc/47/42/11/564474211.db2.gz MPZGWQUZTDEWRO-UHFFFAOYSA-N -1 3 394.221 3.340 50 10 GGCAHM O=S(=O)(c1ccccc1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000019902828 570228985 /nfs/dbraw/zinc/22/89/85/570228985.db2.gz WFWFWQQKFSRJDR-UHFFFAOYSA-N -1 3 382.485 3.052 50 10 GGCAHM COc1ccc(-c2cc(=O)oc3c(C)c([O-])c(CN4CCN(C)CC4)cc23)cc1 ZINC000020650468 570274143 /nfs/dbraw/zinc/27/41/43/570274143.db2.gz CXZFDSQVKAKWDB-UHFFFAOYSA-N -1 3 394.471 3.230 50 10 biogenic GGCAHM COc1cccc(CN2CCN(Cc3cc(Cl)ccc3[O-])C[C@@H]2CCO)c1 ZINC000023375347 570359031 /nfs/dbraw/zinc/35/90/31/570359031.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N -1 3 390.911 3.123 50 10 GGCAHM O=C(Nc1nccs1)[C@H](c1cc(F)ccc1[O-])N1Cc2ccccc2C1=O ZINC000575624025 570371624 /nfs/dbraw/zinc/37/16/24/570371624.db2.gz YTUFHOKUFOQRDF-INIZCTEOSA-N -1 3 383.404 3.324 50 10 in-vitro GGCAHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4C)C3=O)cc2[nH]1 ZINC000004738909 570400280 /nfs/dbraw/zinc/40/02/80/570400280.db2.gz AQQTWWLOZNVCRY-GDNBJRDFSA-N -1 3 389.415 3.067 50 10 GGCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC1CCCC1 ZINC000004999640 570423091 /nfs/dbraw/zinc/42/30/91/570423091.db2.gz XEHRQAMCQYCTRL-PDGQHHTCSA-N -1 3 398.488 3.368 50 10 GGCAHM