smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595393 401822318 /nfs/dbraw/zinc/82/23/18/401822318.db2.gz RRKPZAOPJJAUTC-KAMYIIQDSA-N 0 2 315.373 2.179 50 10 DECALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1 ZINC000004592216 301225498 /nfs/dbraw/zinc/22/54/98/301225498.db2.gz OGPIYXSDUSLRPV-XNTDXEJSSA-N 0 2 323.352 2.308 50 10 DECALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013633303 401802032 /nfs/dbraw/zinc/80/20/32/401802032.db2.gz RXOUWRFCGHZSCJ-SDNWHVSQSA-N 0 2 322.320 2.362 50 10 DECALN COc1cccc(CC(=O)NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000032972129 401887053 /nfs/dbraw/zinc/88/70/53/401887053.db2.gz ISDQOLFJWLQCRJ-UHFFFAOYSA-N 0 2 316.313 2.168 50 10 DECALN Cc1ccc(O)c(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000036622531 401905815 /nfs/dbraw/zinc/90/58/15/401905815.db2.gz CPSIMGDYMJLQJR-UHFFFAOYSA-N 0 2 302.286 2.244 50 10 DECALN Cc1ccc(F)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000013948440 401805166 /nfs/dbraw/zinc/80/51/66/401805166.db2.gz GEOHWFYFHNHASM-UHFFFAOYSA-N 0 2 307.306 2.471 50 10 DECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccc4c(c3)OCO4)c2n1 ZINC000004649647 181132046 /nfs/dbraw/zinc/13/20/46/181132046.db2.gz OXXBRZAZSGNUEI-ISLYRVAYSA-N 0 2 312.289 2.057 50 10 DECALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccco1 ZINC000002282873 304656653 /nfs/dbraw/zinc/65/66/53/304656653.db2.gz KZTVTIQKNYQIJZ-XYOKQWHBSA-N 0 2 300.245 2.085 50 10 DECALN COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O ZINC000003875620 181051533 /nfs/dbraw/zinc/05/15/33/181051533.db2.gz JGUZGNYPMHHYRK-UHFFFAOYSA-N 0 2 316.265 2.291 50 10 aggregator,biogenic,in-vitro DECALN COc1cc(=O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc-2c1 ZINC000003875620 181051536 /nfs/dbraw/zinc/05/15/36/181051536.db2.gz JGUZGNYPMHHYRK-UHFFFAOYSA-N 0 2 316.265 2.291 50 10 aggregator,biogenic,in-vitro DECALN Cc1c(C)c2ccc(O)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c2oc1=O ZINC000206166118 636667907 /nfs/dbraw/zinc/66/79/07/636667907.db2.gz DPEKULHZYAKZKB-AWEZNQCLSA-N 0 2 319.357 2.314 50 10 DECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)c1 ZINC000000062550 401687644 /nfs/dbraw/zinc/68/76/44/401687644.db2.gz FIHYEPLLKDUHDI-XNTDXEJSSA-N 0 2 322.320 2.367 50 10 DECALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(F)cc1 ZINC000032274064 401877587 /nfs/dbraw/zinc/87/75/87/401877587.db2.gz ADLWVYMZZIAYDP-NTEUORMPSA-N 0 2 300.264 2.426 50 10 DECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000000296553 295155637 /nfs/dbraw/zinc/15/56/37/295155637.db2.gz UYFWAYYORZHCSM-RVDMUPIBSA-N 0 2 322.320 2.362 50 10 DECALN CCN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000005042433 181195180 /nfs/dbraw/zinc/19/51/80/181195180.db2.gz JIVSKNYRSUIEQG-RMKNXTFCSA-N 0 2 316.317 2.010 50 10 DECALN CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000003863567 401724924 /nfs/dbraw/zinc/72/49/24/401724924.db2.gz RRTLWVNESVIBJO-HNNXBMFYSA-N 0 2 319.357 2.260 50 10 biogenic DECALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000000044086 301068547 /nfs/dbraw/zinc/06/85/47/301068547.db2.gz YPJLUCAXHFPZJD-ZDUSSCGKSA-N 0 2 319.357 2.396 50 10 in-vitro DECALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000000507187 401699657 /nfs/dbraw/zinc/69/96/57/401699657.db2.gz RRLVYXNTJJFGRR-GXDHUFHOSA-N 0 2 309.325 2.244 50 10 DECALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc[nH]1 ZINC000019597146 182133371 /nfs/dbraw/zinc/13/33/71/182133371.db2.gz YDDCIJKITBNBJT-NTMALXAHSA-N 0 2 315.716 2.335 50 10 DECALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(N)=Nc1nc(C)cc(C)n1 ZINC000101091021 402143785 /nfs/dbraw/zinc/14/37/85/402143785.db2.gz ZVFUGGJTWNYXSP-CCEZHUSRSA-N 0 2 322.372 2.098 50 10 DECALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000013039781 295053151 /nfs/dbraw/zinc/05/31/51/295053151.db2.gz PITKDZCHBCHKFH-RVDMUPIBSA-N 0 2 322.320 2.362 50 10 DECALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000015659226 182010674 /nfs/dbraw/zinc/01/06/74/182010674.db2.gz XZYDYKLSEHTVJM-RVDMUPIBSA-N 0 2 322.320 2.362 50 10 DECALN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCOCC1 ZINC000019791726 182150221 /nfs/dbraw/zinc/15/02/21/182150221.db2.gz RYPSGQSBXRSOHJ-UHFFFAOYSA-N 0 2 309.749 2.293 50 10 biogenic DECALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C)C(=O)[O-] ZINC000002114958 282978527 /nfs/dbraw/zinc/97/85/27/282978527.db2.gz YPVZAWAHOALPCU-SNVBAGLBSA-N 0 2 319.357 2.404 50 10 biogenic DECALN O=C1NC[C@@]2(CCC[N@@H+](Cc3cc(Cl)c(F)cc3[O-])C2)O1 ZINC000952874673 792790400 /nfs/dbraw/zinc/79/04/00/792790400.db2.gz LKEWTSNLRKGMOQ-CQSZACIVSA-N 0 2 314.744 2.259 50 10 DECALN O=C1NC[C@@]2(CCC[N@H+](Cc3cc(Cl)c(F)cc3[O-])C2)O1 ZINC000952874673 792790404 /nfs/dbraw/zinc/79/04/04/792790404.db2.gz LKEWTSNLRKGMOQ-CQSZACIVSA-N 0 2 314.744 2.259 50 10 DECALN CC(=O)c1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000014256760 401810596 /nfs/dbraw/zinc/81/05/96/401810596.db2.gz XUUINFMSWUGPNP-UHFFFAOYSA-N 0 2 317.326 2.226 50 10 DECALN CCCCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595331 401822370 /nfs/dbraw/zinc/82/23/70/401822370.db2.gz GMQCRBODLCABIH-OWBHPGMISA-N 0 2 315.373 2.323 50 10 DECALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Cl)coc32)CC1 ZINC000041515065 183195692 /nfs/dbraw/zinc/19/56/92/183195692.db2.gz GRXWHIXWFWPQSK-UHFFFAOYSA-N 0 2 322.792 2.290 50 10 DECALN COc1ccc(NS(=O)(=O)c2cccc3nonc32)c(C)c1 ZINC000014223724 401809623 /nfs/dbraw/zinc/80/96/23/401809623.db2.gz VMGFDXABWHPUHM-UHFFFAOYSA-N 0 2 319.342 2.341 50 10 DECALN CC(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000014256750 401810930 /nfs/dbraw/zinc/81/09/30/401810930.db2.gz KTLFMXCOTLLGRO-UHFFFAOYSA-N 0 2 317.326 2.226 50 10 DECALN COc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000005392684 181238702 /nfs/dbraw/zinc/23/87/02/181238702.db2.gz QYLHLIGARONIMV-UHFFFAOYSA-N 0 2 305.315 2.032 50 10 DECALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000004680828 401726862 /nfs/dbraw/zinc/72/68/62/401726862.db2.gz CUAWQLQVFPGAHC-XNTDXEJSSA-N 0 2 322.320 2.367 50 10 DECALN COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1 ZINC000032099681 182635095 /nfs/dbraw/zinc/63/50/95/182635095.db2.gz LINXJZUGPQVKNT-GDNBJRDFSA-N 0 2 312.300 2.296 50 10 DECALN CCC[C@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000004540323 401726767 /nfs/dbraw/zinc/72/67/67/401726767.db2.gz WHUNYSQHNABNEU-LBPRGKRZSA-N 0 2 305.330 2.150 50 10 DECALN CCOc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000014256124 401810539 /nfs/dbraw/zinc/81/05/39/401810539.db2.gz WZTBLSGLOCVKDP-UHFFFAOYSA-N 0 2 319.342 2.422 50 10 DECALN Cc1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000004731234 181143658 /nfs/dbraw/zinc/14/36/58/181143658.db2.gz RLKKSOCKDSDBCS-UHFFFAOYSA-N 0 2 316.265 2.296 50 10 biogenic DECALN Cc1ccc2nonc2c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000032579216 182648680 /nfs/dbraw/zinc/64/86/80/182648680.db2.gz JKIMUHOPCLPXGZ-UHFFFAOYSA-N 0 2 307.306 2.471 50 10 DECALN Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000006726785 401732054 /nfs/dbraw/zinc/73/20/54/401732054.db2.gz UXLAXNGJNVLYKS-UHFFFAOYSA-N 0 2 307.306 2.471 50 10 DECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1C ZINC000004845826 634445396 /nfs/dbraw/zinc/44/53/96/634445396.db2.gz AQMAOYRSEDUWED-UVTDQMKNSA-N 0 2 323.352 2.308 50 10 DECALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1 ZINC000002994788 401720701 /nfs/dbraw/zinc/72/07/01/401720701.db2.gz OCWBWODESHDVPQ-GXDHUFHOSA-N 0 2 308.293 2.059 50 10 DECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1 ZINC000000179625 401689096 /nfs/dbraw/zinc/68/90/96/401689096.db2.gz OMNOSRRMISICIS-XNTDXEJSSA-N 0 2 322.320 2.367 50 10 DECALN Cc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1O ZINC000000456131 401698416 /nfs/dbraw/zinc/69/84/16/401698416.db2.gz IBMWEGORLKMDCL-UHFFFAOYSA-N 0 2 308.315 2.410 50 10 DECALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C)C(=O)[O-] ZINC000002114956 401711992 /nfs/dbraw/zinc/71/19/92/401711992.db2.gz YPVZAWAHOALPCU-JTQLQIEISA-N 0 2 319.357 2.404 50 10 biogenic DECALN COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000000192641 401689447 /nfs/dbraw/zinc/68/94/47/401689447.db2.gz RXOUWRFCGHZSCJ-KAMYIIQDSA-N 0 2 322.320 2.362 50 10 DECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000016309547 401819075 /nfs/dbraw/zinc/81/90/75/401819075.db2.gz DFSXHVPQRYCHCW-UVTDQMKNSA-N 0 2 310.284 2.492 50 10 DECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1 ZINC000005043675 634888057 /nfs/dbraw/zinc/88/80/57/634888057.db2.gz OMNOSRRMISICIS-GDNBJRDFSA-N 0 2 322.320 2.367 50 10 DECALN COc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000013322595 401798674 /nfs/dbraw/zinc/79/86/74/401798674.db2.gz BHLMQLDELYJQOH-UHFFFAOYSA-N 0 2 305.315 2.032 50 10 DECALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000000235355 401691941 /nfs/dbraw/zinc/69/19/41/401691941.db2.gz PITKDZCHBCHKFH-PTNGSMBKSA-N 0 2 322.320 2.362 50 10 DECALN Cc1c(C)c2ccc(O)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c2oc1=O ZINC000035686304 401900752 /nfs/dbraw/zinc/90/07/52/401900752.db2.gz DPEKULHZYAKZKB-CQSZACIVSA-N 0 2 319.357 2.314 50 10 DECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1 ZINC000004991667 295155739 /nfs/dbraw/zinc/15/57/39/295155739.db2.gz UYFWAYYORZHCSM-PTNGSMBKSA-N 0 2 322.320 2.362 50 10 DECALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1 ZINC000000453499 304657183 /nfs/dbraw/zinc/65/71/83/304657183.db2.gz PFYNTAXMTCGBIH-BENRWUELSA-N 0 2 310.284 2.492 50 10 DECALN COc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC000005998596 181304267 /nfs/dbraw/zinc/30/42/67/181304267.db2.gz WEPBGSIAWZTEJR-UHFFFAOYSA-N 0 2 316.265 2.291 50 10 biogenic,in-vivo DECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1 ZINC000000440866 401698368 /nfs/dbraw/zinc/69/83/68/401698368.db2.gz LELKHCYSQBTXLH-GXDHUFHOSA-N 0 2 308.293 2.059 50 10 DECALN COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c2nonc21 ZINC000032579209 401879870 /nfs/dbraw/zinc/87/98/70/401879870.db2.gz MSDDUJPQZHXGSI-UHFFFAOYSA-N 0 2 323.305 2.171 50 10 DECALN CCCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019595378 683859386 /nfs/dbraw/zinc/85/93/86/683859386.db2.gz SAMCENNCNDTIAA-XFXZXTDPSA-N 0 2 321.764 2.196 50 10 DECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2)C1=O ZINC000004576945 401726704 /nfs/dbraw/zinc/72/67/04/401726704.db2.gz WGHBNMJUOFSMMR-QBFSEMIESA-N 0 2 322.320 2.362 50 10 DECALN Cn1c2ccccc2c(O)c(C(=O)Nc2ccc(N)cc2)c1=O ZINC000100502035 402141767 /nfs/dbraw/zinc/14/17/67/402141767.db2.gz HYCYCWMQUWRXRM-UHFFFAOYSA-N 0 2 309.325 2.079 50 10 DECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000225573169 356276396 /nfs/dbraw/zinc/27/63/96/356276396.db2.gz VVMYOSGTEGHMQY-SDNWHVSQSA-N 0 2 307.309 2.265 50 10 DECALN CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000003863568 401724883 /nfs/dbraw/zinc/72/48/83/401724883.db2.gz RRTLWVNESVIBJO-OAHLLOKOSA-N 0 2 319.357 2.260 50 10 biogenic DECALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)o1 ZINC000000084733 401687885 /nfs/dbraw/zinc/68/78/85/401687885.db2.gz PKLBYWFWXRKLCI-FLIBITNWSA-N 0 2 314.272 2.394 50 10 DECALN COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000000212841 401690634 /nfs/dbraw/zinc/69/06/34/401690634.db2.gz NFDXZOWSHXPFCF-UHFFFAOYSA-N 0 2 305.315 2.032 50 10 DECALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000000506537 401699522 /nfs/dbraw/zinc/69/95/22/401699522.db2.gz GPIKYSGLIOACCP-RVDMUPIBSA-N 0 2 323.352 2.254 50 10 DECALN CC[C@H](C)[C@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000044083 287752112 /nfs/dbraw/zinc/75/21/12/287752112.db2.gz DVPCIHZZWJUPQF-VFZGTOFNSA-N 0 2 319.357 2.396 50 10 DECALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccc4c(c3)OCO4)c2n1 ZINC000334159085 356473850 /nfs/dbraw/zinc/47/38/50/356473850.db2.gz OXXBRZAZSGNUEI-UHFFFAOYSA-N 0 2 312.289 2.057 50 10 DECALN C[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000008469520 296135080 /nfs/dbraw/zinc/13/50/80/296135080.db2.gz QWHQRWSTIDVINF-SECBINFHSA-N 0 2 313.309 2.215 50 10 DECALN CCOc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256135 401810731 /nfs/dbraw/zinc/81/07/31/401810731.db2.gz ZWUWUDCRQNAMSX-UHFFFAOYSA-N 0 2 319.342 2.422 50 10 DECALN CCC[C@@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000004540324 401726709 /nfs/dbraw/zinc/72/67/09/401726709.db2.gz WHUNYSQHNABNEU-GFCCVEGCSA-N 0 2 305.330 2.150 50 10 DECALN CC[C@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000044085 401687489 /nfs/dbraw/zinc/68/74/89/401687489.db2.gz DVPCIHZZWJUPQF-BJOHPYRUSA-N 0 2 319.357 2.396 50 10 biogenic DECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000016309551 683854683 /nfs/dbraw/zinc/85/46/83/683854683.db2.gz HSPAHAVYGSHMQY-UVTDQMKNSA-N 0 2 308.293 2.059 50 10 DECALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C)C(=O)[O-] ZINC000004039466 181066127 /nfs/dbraw/zinc/06/61/27/181066127.db2.gz BFBKOIIDFSEFDL-VIFPVBQESA-N 0 2 305.330 2.014 50 10 biogenic DECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000005873265 181292295 /nfs/dbraw/zinc/29/22/95/181292295.db2.gz VVMYOSGTEGHMQY-KAMYIIQDSA-N 0 2 307.309 2.265 50 10 DECALN Cc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCN(C)CC1 ZINC000019789533 182149377 /nfs/dbraw/zinc/14/93/77/182149377.db2.gz MRRIFYRIMPPXSU-UHFFFAOYSA-N 0 2 322.792 2.208 50 10 aggregator DECALN O=C1N[C@@H](c2cc([N+](=O)[O-])ccc2O)Nc2cccc(F)c21 ZINC000035571869 280296932 /nfs/dbraw/zinc/29/69/32/280296932.db2.gz HHVCPFPQGGJPGY-ZDUSSCGKSA-N 0 2 303.249 2.294 50 10 DECALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000000044087 301068707 /nfs/dbraw/zinc/06/87/07/301068707.db2.gz YPJLUCAXHFPZJD-CYBMUJFWSA-N 0 2 319.357 2.396 50 10 biogenic DECALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C)C(=O)[O-] ZINC000004039469 181066093 /nfs/dbraw/zinc/06/60/93/181066093.db2.gz BFBKOIIDFSEFDL-SECBINFHSA-N 0 2 305.330 2.014 50 10 biogenic DECALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccco1 ZINC000000084725 401687865 /nfs/dbraw/zinc/68/78/65/401687865.db2.gz XJUWAYOSEKJPQV-CSKARUKUSA-N 0 2 300.245 2.085 50 10 DECALN O=C1NC[C@]2(CCC[N@@H+](Cc3cc(Cl)c(F)cc3[O-])C2)O1 ZINC000952874672 792790124 /nfs/dbraw/zinc/79/01/24/792790124.db2.gz LKEWTSNLRKGMOQ-AWEZNQCLSA-N 0 2 314.744 2.259 50 10 DECALN O=C1NC[C@]2(CCC[N@H+](Cc3cc(Cl)c(F)cc3[O-])C2)O1 ZINC000952874672 792790129 /nfs/dbraw/zinc/79/01/29/792790129.db2.gz LKEWTSNLRKGMOQ-AWEZNQCLSA-N 0 2 314.744 2.259 50 10 DECALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019595304 401822246 /nfs/dbraw/zinc/82/22/46/401822246.db2.gz FXTNOTQQCLWVSR-RILYUOAZSA-N 0 2 321.764 2.195 50 10 DECALN CCc1ccc(N2NC(=O)/C(=C/c3ccc(O)cc3)C2=O)cc1 ZINC000032099536 182635041 /nfs/dbraw/zinc/63/50/41/182635041.db2.gz JHODQYPEIJUZJH-WJDWOHSUSA-N 0 2 308.337 2.416 50 10 DECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1 ZINC000000179637 401689238 /nfs/dbraw/zinc/68/92/38/401689238.db2.gz GYUSCFXBCDVVCO-XNTDXEJSSA-N 0 2 322.320 2.367 50 10 DECALN CC(=O)Oc1ccc(-n2c(O)cc(=O)n2-c2ccccc2)cc1 ZINC000101360045 402144729 /nfs/dbraw/zinc/14/47/29/402144729.db2.gz PQBXRMFIUIHUPG-UHFFFAOYSA-N 0 2 310.309 2.297 50 10 DECALN CC(=O)Oc1ccc(-n2c(=O)cc(O)n2-c2ccccc2)cc1 ZINC000101360045 402144730 /nfs/dbraw/zinc/14/47/30/402144730.db2.gz PQBXRMFIUIHUPG-UHFFFAOYSA-N 0 2 310.309 2.297 50 10 DECALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)o1 ZINC000000255923 401692488 /nfs/dbraw/zinc/69/24/88/401692488.db2.gz PNCNVDQFUZRLCP-JYRVWZFOSA-N 0 2 314.272 2.394 50 10 DECALN COc1ccc(S(=O)(=O)Nc2ccccc2C)c2nonc21 ZINC000032579212 401879916 /nfs/dbraw/zinc/87/99/16/401879916.db2.gz KOGLBKHGGRNBHR-UHFFFAOYSA-N 0 2 319.342 2.341 50 10 DECALN CC[C@@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000044084 401687465 /nfs/dbraw/zinc/68/74/65/401687465.db2.gz DVPCIHZZWJUPQF-RFAUZJTJSA-N 0 2 319.357 2.396 50 10 biogenic DECALN CC[C@@H](C)[C@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000044082 401687565 /nfs/dbraw/zinc/68/75/65/401687565.db2.gz DVPCIHZZWJUPQF-PSLIRLAXSA-N 0 2 319.357 2.396 50 10 DECALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000000042871 301068691 /nfs/dbraw/zinc/06/86/91/301068691.db2.gz BBBNNWXWIBURGZ-CQSZACIVSA-N 0 2 305.330 2.006 50 10 biogenic DECALN CC(=O)c1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000004756609 181148819 /nfs/dbraw/zinc/14/88/19/181148819.db2.gz ZUOQSYLYVSHUJZ-UHFFFAOYSA-N 0 2 317.326 2.226 50 10 DECALN O=S(=O)(Nc1ccc(F)c(F)c1)c1cccc2nonc21 ZINC000017032228 182070120 /nfs/dbraw/zinc/07/01/20/182070120.db2.gz PTUSHTUASNSGCI-UHFFFAOYSA-N 0 2 311.269 2.302 50 10 DECALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000000053843 304679556 /nfs/dbraw/zinc/67/95/56/304679556.db2.gz ADLWVYMZZIAYDP-ZROIWOOFSA-N 0 2 300.264 2.426 50 10 DECALN CCCc1cc(=O)oc2c1ccc(O)c2C[NH2+]CCC(=O)[O-] ZINC000035686310 401900825 /nfs/dbraw/zinc/90/08/25/401900825.db2.gz LOERYZYCNMBUJE-UHFFFAOYSA-N 0 2 305.330 2.015 50 10 DECALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)Nc2cccc(F)c21 ZINC000035571866 296394565 /nfs/dbraw/zinc/39/45/65/296394565.db2.gz HHVCPFPQGGJPGY-CYBMUJFWSA-N 0 2 303.249 2.294 50 10 DECALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)cc2)C1=O ZINC000000560972 401701037 /nfs/dbraw/zinc/70/10/37/401701037.db2.gz XXWVYYCMGIGOAL-GXDHUFHOSA-N 0 2 322.320 2.367 50 10 DECALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000000042870 301068645 /nfs/dbraw/zinc/06/86/45/301068645.db2.gz BBBNNWXWIBURGZ-AWEZNQCLSA-N 0 2 305.330 2.006 50 10 DECALN O=c1c(-c2nncn2-c2ccccc2)coc2c(O)c(O)ccc12 ZINC000005927564 635174680 /nfs/dbraw/zinc/17/46/80/635174680.db2.gz RFNFVFZQCMAQJC-UHFFFAOYSA-N 0 2 321.292 2.452 50 10 DECALN CS(=O)(=O)Nc1cc(Cl)c(O)c(Br)c1 ZINC000003055262 401721444 /nfs/dbraw/zinc/72/14/44/401721444.db2.gz VQASFVXIDOMRQW-UHFFFAOYSA-N 0 2 300.561 2.180 50 10 DECALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNC1CC1 ZINC000005771205 401730802 /nfs/dbraw/zinc/73/08/02/401730802.db2.gz BJPNOXNTSMRJPS-GXDHUFHOSA-N 0 2 321.336 2.059 50 10 DECALN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)o1 ZINC000013774720 401804648 /nfs/dbraw/zinc/80/46/48/401804648.db2.gz PKLBYWFWXRKLCI-DHZHZOJOSA-N 0 2 314.272 2.394 50 10 DECALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)c1 ZINC000002847681 624880033 /nfs/dbraw/zinc/88/00/33/624880033.db2.gz RXJUXDQSCXUYDJ-XNTDXEJSSA-N 0 2 322.320 2.367 50 10 DECALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc[nH]1 ZINC000004833568 401727562 /nfs/dbraw/zinc/72/75/62/401727562.db2.gz UUBZQWQXGGPPIQ-XYOKQWHBSA-N 0 2 315.716 2.335 50 10 DECALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019595303 401822231 /nfs/dbraw/zinc/82/22/31/401822231.db2.gz FXTNOTQQCLWVSR-ZPBHHCQCSA-N 0 2 321.764 2.195 50 10 DECALN CN1N=C(C(F)(F)F)C(=CNc2ccc([N+](=O)[O-])cc2)C1=O ZINC000100271383 402140622 /nfs/dbraw/zinc/14/06/22/402140622.db2.gz SHKUTDMBLUQFLD-TWGQIWQCSA-N 0 2 314.223 2.281 50 10 DECALN COCCS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000192628819 402740877 /nfs/dbraw/zinc/74/08/77/402740877.db2.gz KKUFVWQVBADILV-UHFFFAOYSA-N 0 2 319.382 2.306 50 10 DECALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3O)C2=O)cc1 ZINC000004704559 134464027 /nfs/dbraw/zinc/46/40/27/134464027.db2.gz VMUVOOZHUQBADT-GXDHUFHOSA-N 0 2 322.320 2.367 50 10 DECALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccco1 ZINC000005124227 401728904 /nfs/dbraw/zinc/72/89/04/401728904.db2.gz XJUWAYOSEKJPQV-NTMALXAHSA-N 0 2 300.245 2.085 50 10 DECALN CC(C)(C)n1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cn1 ZINC000048165229 424829948 /nfs/dbraw/zinc/82/99/48/424829948.db2.gz OZLZNTAQLIYWCE-UHFFFAOYSA-N 0 2 318.333 2.182 50 10 DECALN C[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000028358758 401851722 /nfs/dbraw/zinc/85/17/22/401851722.db2.gz QWHQRWSTIDVINF-VIFPVBQESA-N 0 2 313.309 2.215 50 10 DECALN Cc1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c(O)c1 ZINC000036622475 401905848 /nfs/dbraw/zinc/90/58/48/401905848.db2.gz KRVNHFREQLCMMA-UHFFFAOYSA-N 0 2 302.286 2.244 50 10 DECALN